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Ec/mos/pyridine.fci.mol

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Added MOs
2021-06-21 14:08:00 +02:00
[Molden Format]
[Atoms] Angs
C 1 6 0.0000000000 0.0000000000 -1.4099988121
C 2 6 0.0000000000 1.1932681564 -0.6988838006
C 3 6 0.0000000000 -1.1932681564 -0.6988838006
C 4 6 0.0000000000 1.1398403526 0.6914739601
C 5 6 0.0000000000 -1.1398403526 0.6914739601
N 6 7 0.0000000000 0.0000000000 1.3905663207
H 7 1 0.0000000000 0.0000000000 -2.4905278304
H 8 1 0.0000000000 2.1472346255 -1.2045420472
H 9 1 0.0000000000 -2.1472346255 -1.2045420472
H 10 1 0.0000000000 2.0535203587 1.2718329621
H 11 1 0.0000000000 -2.0535203587 1.2718329621
[GTO]
1 0
s 9 1.00
0.6665000000E+04 0.6920000000E-03
0.1000000000E+04 0.5329000000E-02
0.2280000000E+03 0.2707700000E-01
0.6471000000E+02 0.1017180000E+00
0.2106000000E+02 0.2747400000E+00
0.7495000000E+01 0.4485640000E+00
0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
0.6665000000E+04 -0.1460000000E-03
0.1000000000E+04 -0.1154000000E-02
0.2280000000E+03 -0.5725000000E-02
0.6471000000E+02 -0.2331200000E-01
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0.7495000000E+01 -0.1499810000E+00
0.2797000000E+01 -0.1272620000E+00
0.5215000000E+00 0.5445290000E+00
0.1596000000E+00 0.5804960000E+00
s 1 1.00
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p 4 1.00
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0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
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d 1 1.00
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2 0
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s 9 1.00
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s 1 1.00
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p 4 1.00
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p 1 1.00
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d 1 1.00
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3 0
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s 9 1.00
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s 1 1.00
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p 4 1.00
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p 1 1.00
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d 1 1.00
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s 1 1.00
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p 1 1.00
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d 1 1.00
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5 0
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0.5215000000E+00 0.5445290000E+00
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s 1 1.00
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p 4 1.00
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p 1 1.00
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d 1 1.00
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6 0
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s 9 1.00
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0.1357000000E+04 -0.1208000000E-02
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0.3838000000E+01 -0.1218310000E+00
0.7466000000E+00 0.5490030000E+00
0.2248000000E+00 0.5788150000E+00
s 1 1.00
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p 4 1.00
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0.2917000000E+01 0.2171690000E+00
0.7973000000E+00 0.5103190000E+00
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p 1 1.00
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d 1 1.00
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7 0
s 4 1.00
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0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
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s 1 1.00
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p 1 1.00
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8 0
s 4 1.00
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0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
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p 1 1.00
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9 0
s 4 1.00
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0.1962000000E+01 0.1379770000E+00
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s 1 1.00
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p 1 1.00
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10 0
s 4 1.00
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0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
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p 1 1.00
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11 0
s 4 1.00
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0.1962000000E+01 0.1379770000E+00
0.4446000000E+00 0.4781480000E+00
0.1220000000E+00 0.5012400000E+00
s 1 1.00
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
[MO]
Sym= 1
Ene= -15.6846647025926
Spin= Alpha
Occup= 2.00000000000000
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Sym= 1
Ene= -11.3749409043787
Spin= Alpha
Occup= 2.00000000000000
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Sym= 1
Ene= -11.3748386546413
Spin= Alpha
Occup= 2.00000000000000
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Sym= 1
Ene= 3.18943804316251
Spin= Alpha
Occup= 0.000000000000000E+000
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Sym= 1
Ene= 2.16494557998380
Spin= Alpha
Occup= 0.000000000000000E+000
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Sym= 1
Ene= 2.97936268002062
Spin= Alpha
Occup= 0.000000000000000E+000
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Reference in New Issue Copy Permalink