Ec/mos/pyrrole_opt.mol

10150 lines
285 KiB
Plaintext

[Molden Format]
[Atoms] Angs
C 1 6 0.0000000000 1.1214569512 0.3316701440
C 2 6 0.0000000000 -1.1214569512 0.3316701440
C 3 6 0.0000000000 0.7121078016 -0.9816603511
C 4 6 0.0000000000 -0.7121078016 -0.9816603511
N 5 7 0.0000000000 0.0000000000 1.1162168108
H 6 1 0.0000000000 0.0000000000 2.1180708634
H 7 1 0.0000000000 2.1042649124 0.7664084755
H 8 1 0.0000000000 -2.1042649124 0.7664084755
H 9 1 0.0000000000 1.3585385384 -1.8406754933
H 10 1 0.0000000000 -1.3585385384 -1.8406754933
[GTO]
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[MO]
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