15 lines
187 B
Plaintext
15 lines
187 B
Plaintext
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
||
|
|
|
||
|
|
G2
|
||
|
|
|
||
|
|
0,1
|
||
|
|
C
|
||
|
|
C,1,CC
|
||
|
|
X,2,1.,1,90.
|
||
|
|
H,2,CH,3,90.,1,180.,0
|
||
|
|
X,1,1.,2,90.,3,180.,0
|
||
|
|
H,1,CH,5,90.,2,180.,0
|
||
|
|
|
||
|
|
CC=1.1989086
|
||
|
|
CH=1.06216907
|