Ec/output/CCSDT/pyrimidine_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
pyrimidine
0 1
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748