Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Input file for cis-octachlorohexatriene

#Becke3LYP/GEN PSEUDO=READ 6D gfinput pop=npa freq

b3lyp opt cis-octachlorohexatriene
6-31G(2d) on C, 
LANL2DZ on Cl + 2 d-type functions from 6-31G(2d) basis 

0 1
C,0,-0.8940008597,-1.1622793815,0.204801564
C,0,-0.7353252234,-1.6199550993,1.4581554613
C,0,0.2051691854,-1.0836169965,-0.7775000342
C,0,0.9882340128,-0.0027672173,-0.9188103021
C,0,0.8279822844,1.2223777105,-0.1109623721
C,0,0.0425522927,2.2506032965,-0.4734439365
Cl,0,-0.1154320412,3.6934678055,0.441586722
Cl,0,-0.8618638163,2.2208101827,-1.9392247152
Cl,0,1.8163444566,1.3211306923,1.3132962671
Cl,0,2.2992603109,0.0418965551,-2.0544559236
Cl,0,0.3929826348,-2.4927113679,-1.7723140596
Cl,0,-2.467429131,-0.7284323377,-0.3878406754
Cl,0,0.795824034,-2.1606925485,2.0330940507
Cl,0,-2.017729413,-1.7515985926,2.5905015356

C 0
6-31G   
D   1  1.00
    1.600000000          1.00000000
D   1  1.00
    0.400000000          1.00000000
****
Cl 0
LANL2DZ
D   1  1.00
    1.500000000          1.00000000    
D   1  1.00
    0.375000000          1.00000000    
****

Cl 0
LANL2DZ