Ec/output/MP5/imidazole_MP5.inp

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2020-11-04 09:24:53 +01:00
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
imidazole
0 1
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000