Ec/output/MP5/tetrazine_MP5.inp
2020-11-06 00:00:20 +01:00

18 lines
550 B
Plaintext

%nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au
tetrazine
0 1
C 0.00000000 0.00000000 2.38208164
C 0.00000000 0.00000000 -2.38208164
N 2.25673244 0.00000000 1.24973261
N -2.25673244 0.00000000 1.24973261
N 2.25673244 0.00000000 -1.24973261
N -2.25673244 0.00000000 -1.24973261
H 0.00000000 0.00000000 4.41850901
H 0.00000000 0.00000000 -4.41850901