Ec/output/CCSDT/pyrazine_CCSDT.inp

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2020-11-04 09:24:53 +01:00
%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyrazine
0 1
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
C 0.00000000 2.13188686 -1.31510863
C 0.00000000 -2.13188686 -1.31510863
N 0.00000000 0.00000000 2.66620111
N 0.00000000 0.00000000 -2.66620111
H 0.00000000 3.88751412 2.35234226
H 0.00000000 -3.88751412 2.35234226
H 0.00000000 3.88751412 -2.35234226
H 0.00000000 -3.88751412 -2.35234226