24 lines
321 B
Plaintext
24 lines
321 B
Plaintext
![]() |
%nproc=24
|
||
|
%mem=100GB
|
||
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
||
|
|
||
|
G2
|
||
|
|
||
|
0,1
|
||
|
C
|
||
|
O,1,AB
|
||
|
H,1,AH3,2,H3AB
|
||
|
H,2,BH9,1,H9BA,3,180.,0
|
||
|
X,1,1.,2,BAH12,3,180.,0
|
||
|
H,1,AH1,5,H1AH2,2,90.,0
|
||
|
H,1,AH1,5,H1AH2,2,-90.,0
|
||
|
|
||
|
AB=1.41526798
|
||
|
AH1=1.10037418
|
||
|
AH3=1.09348232
|
||
|
BH9=0.96129158
|
||
|
H1AH2=54.13726394
|
||
|
BAH12=131.31510075
|
||
|
H3AB=106.94071399
|
||
|
H9BA=107.8511363
|