18 lines
599 B
Plaintext
18 lines
599 B
Plaintext
%nproc=8
|
|
#p MP5/cc-pvdz pop=full unit=au
|
|
|
|
thiophene
|
|
|
|
0 1
|
|
C 0.00000000 2.33342542 -0.09858421
|
|
C 0.00000000 -2.33342542 -0.09858421
|
|
C 0.00000000 1.34371718 -2.48297725
|
|
C 0.00000000 -1.34371718 -2.48297725
|
|
S 0.00000000 0.00000000 2.17250692
|
|
H 0.00000000 4.29028016 0.44577296
|
|
H 0.00000000 -4.29028016 0.44577296
|
|
H 0.00000000 2.48760051 -4.16768392
|
|
H 0.00000000 -2.48760051 -4.16768392
|
|
|
|
|