Ec/mos/benzene.locfci.mol

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2021-06-21 14:08:00 +02:00
[Molden Format]
[Atoms] Angs
C 1 6 0.0000000000 1.3925032909 0.0000000000
C 2 6 -1.2059432273 0.6962516504 0.0000000000
C 3 6 -1.2059432273 -0.6962516504 0.0000000000
C 4 6 0.0000000000 -1.3925032909 0.0000000000
C 5 6 1.2059432273 -0.6962516504 0.0000000000
C 6 6 1.2059432273 0.6962516504 0.0000000000
H 7 1 -2.1417169251 1.2365208396 0.0000000000
H 8 1 -2.1417169251 -1.2365208396 0.0000000000
H 9 1 0.0000000000 -2.4730416891 0.0000000000
H 10 1 2.1417169251 -1.2365208396 0.0000000000
H 11 1 2.1417169251 1.2365208396 0.0000000000
H 12 1 0.0000000000 2.4730416891 0.0000000000
[GTO]
1 0
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s 1 1.00
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p 1 1.00
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[MO]
Sym= 1
Ene= -11.3076572872019
Spin= Alpha
Occup= 1.99999999999998
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Ene= -11.3088995826161
Spin= Alpha
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Sym= 1
Ene= -11.3102494876747
Spin= Alpha
Occup= 1.99999999999998
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Ene= 1.02759376913134
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Ene= 0.488444104443721
Spin= Alpha
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Ene= 1.30048336037232
Spin= Alpha
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Ene= 1.39283150114562
Spin= Alpha
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Ene= 1.23964020068401
Spin= Alpha
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