Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Input file for trans-octachlorohexatriene

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

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

0 1
C,0,1.8491615928,-0.5683876118,0.1431217618
C,0,2.835724512,0.3407237977,0.1029185017
C,0,0.4437023606,-0.2448260825,0.439457804
C,0,-0.4436822335,0.2447962002,-0.439348179
C,0,-1.8491321683,0.5683767771,-0.142959234
C,0,-2.8357389934,-0.3406939599,-0.1030218198
Cl,0,-4.4742225086,0.0499984041,0.2229931811
Cl,0,-2.529923125,-2.0127896075,-0.384958416
Cl,0,-2.1728437177,2.2558651315,0.0978389827
Cl,0,0.0546975232,0.6121163198,-2.0677518999
Cl,0,-0.0547430837,-0.6121829322,2.0678393134
Cl,0,2.172976044,-2.2559222073,-0.0972326528
Cl,0,2.529875076,2.0128724856,0.3844853122
Cl,0,4.4742137972,-0.0499857253,-0.2230564893

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