Ec/output/CCSDT/cyclopentadiene_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
cyclopentadiene
0 1
C 0.00000000 0.00000000 -2.33113051
C 0.00000000 2.22209092 -0.56871188
C 0.00000000 -2.22209092 -0.56871188
C 0.00000000 1.38514451 1.83772922
C 0.00000000 -1.38514451 1.83772922
H 1.66130504 0.00000000 -3.56414299
H -1.66130504 0.00000000 -3.56414299
H 0.00000000 4.16550405 -1.18116624
H 0.00000000 -4.16550405 -1.18116624
H 0.00000000 2.54514584 3.51352303
H 0.00000000 -2.54514584 3.51352303