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Ec/mos/thiophene.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 1.2347956494 -0.0521685238
C 2 6 0.0000000000 -1.2347956494 -0.0521685238
C 3 6 0.0000000000 0.7110645615 -1.3139350752
C 4 6 0.0000000000 -0.7110645615 -1.3139350752
S 5 16 0.0000000000 0.0000000000 1.1496412333
H 6 1 0.0000000000 2.2703186544 0.2358929071
H 7 1 0.0000000000 -2.2703186544 0.2358929071
H 8 1 0.0000000000 1.3163815953 -2.2054435097
H 9 1 0.0000000000 -1.3163815953 -2.2054435097
[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
0.2106000000E+02 -0.6395500000E-01
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
0.1596000000E+00 0.1000000000E+01
p 4 1.00
0.9439000000E+01 0.3810900000E-01
0.2002000000E+01 0.2094800000E+00
0.5456000000E+00 0.5085570000E+00
0.1517000000E+00 0.4688420000E+00
p 1 1.00
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
2 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
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0.1000000000E+04 -0.1154000000E-02
0.2280000000E+03 -0.5725000000E-02
0.6471000000E+02 -0.2331200000E-01
0.2106000000E+02 -0.6395500000E-01
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
0.1517000000E+00 0.1000000000E+01
d 1 1.00
0.5500000000E+00 0.1000000000E+01
3 0
s 9 1.00
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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
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0.1000000000E+04 -0.1154000000E-02
0.2280000000E+03 -0.5725000000E-02
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0.2106000000E+02 -0.6395500000E-01
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
0.5500000000E+00 0.1000000000E+01
4 0
s 9 1.00
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0.2797000000E+01 0.2850740000E+00
0.5215000000E+00 0.1520400000E-01
0.1596000000E+00 -0.3191000000E-02
s 9 1.00
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0.2106000000E+02 -0.6395500000E-01
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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5 0
s 12 1.00
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0.1661000000E+05 0.1920260000E-02
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0.4926000000E+02 0.4214320000E+00
0.2016000000E+02 0.2307810000E+00
0.5720000000E+01 0.1789710000E-01
0.2182000000E+01 -0.2975160000E-02
0.4327000000E+00 0.8495220000E-03
0.1570000000E+00 -0.3679360000E-03
s 12 1.00
0.1108000000E+06 -0.6870390000E-04
0.1661000000E+05 -0.5276810000E-03
0.3781000000E+04 -0.2796710000E-02
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0.3498000000E+03 -0.3888340000E-01
0.1263000000E+03 -0.9950250000E-01
0.4926000000E+02 -0.1997400000E+00
0.2016000000E+02 -0.1233600000E+00
0.5720000000E+01 0.5131940000E+00
0.2182000000E+01 0.6071200000E+00
0.4327000000E+00 0.3967530000E-01
0.1570000000E+00 -0.9468640000E-02
s 12 1.00
0.1108000000E+06 0.1990770000E-04
0.1661000000E+05 0.1534830000E-03
0.3781000000E+04 0.8095030000E-03
0.1071000000E+04 0.3289740000E-02
0.3498000000E+03 0.1129670000E-01
0.1263000000E+03 0.2963850000E-01
0.4926000000E+02 0.5998510000E-01
0.2016000000E+02 0.4132480000E-01
0.5720000000E+01 -0.2074740000E+00
0.2182000000E+01 -0.3928890000E+00
0.4327000000E+00 0.6328400000E+00
0.1570000000E+00 0.5569240000E+00
s 1 1.00
0.1570000000E+00 0.1000000000E+01
p 8 1.00
0.3997000000E+03 0.4475410000E-02
0.9419000000E+02 0.3417080000E-01
0.2975000000E+02 0.1442500000E+00
0.1077000000E+02 0.3539280000E+00
0.4119000000E+01 0.4590850000E+00
0.1625000000E+01 0.2063830000E+00
0.4726000000E+00 0.1021410000E-01
0.1407000000E+00 -0.6031220000E-04
p 8 1.00
0.3997000000E+03 -0.1162510000E-02
0.9419000000E+02 -0.8656640000E-02
0.2975000000E+02 -0.3908860000E-01
0.1077000000E+02 -0.9346250000E-01
0.4119000000E+01 -0.1479940000E+00
0.1625000000E+01 0.3019040000E-01
0.4726000000E+00 0.5615730000E+00
0.1407000000E+00 0.5347760000E+00
p 1 1.00
0.1407000000E+00 0.1000000000E+01
d 1 1.00
0.4790000000E+00 0.1000000000E+01
6 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
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
7 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
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
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
0.1220000000E+00 0.1000000000E+01
p 1 1.00
0.7270000000E+00 0.1000000000E+01
9 0
s 4 1.00
0.1301000000E+02 0.1968500000E-01
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= -92.0810635773660
Spin= Alpha
Occup= 2.00000000000000
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Ene= -11.3774309991625
Spin= Alpha
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Ene= -11.3775059191790
Spin= Alpha
Occup= 2.00000000000000
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Sym= 1
Ene= -11.3388729597539
Spin= Alpha
Occup= 2.00000000000000
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Reference in New Issue Copy Permalink