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Ec/mos/cyclopentadiene.nofci.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 -1.2335812293
C 2 6 0.0000000000 1.1758799552 -0.3009493918
C 3 6 0.0000000000 -1.1758799552 -0.3009493918
C 4 6 0.0000000000 0.7329869631 0.9724844904
C 5 6 0.0000000000 -0.7329869631 0.9724844904
H 6 1 0.8791248337 0.0000000000 -1.8860633866
H 7 1 -0.8791248337 0.0000000000 -1.8860633866
H 8 1 0.0000000000 2.2042899697 -0.6250463053
H 9 1 0.0000000000 -2.2042899697 -0.6250463053
H 10 1 0.0000000000 1.3468332776 1.8592764547
H 11 1 0.0000000000 -1.3468332776 1.8592764547
[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
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
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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
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
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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
4 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
0.1517000000E+00 0.1000000000E+01
d 1 1.00
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5 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
0.6665000000E+04 -0.1460000000E-03
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
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
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
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
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
10 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
11 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= -11.3076051086678
Spin= Alpha
Occup= 1.99999999999999
1 -0.9973281560E+00
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3 0.1526330726E-01
4 -0.3463069954E-11
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8 0.2394952272E-11
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11 0.3868990951E-03
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13 0.1268686400E-15
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105 -0.1085696129E-04
Sym= 1
Ene= -11.2942195878478
Spin= Alpha
Occup= 1.99999999999999
1 -0.4929148193E-01
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Sym= 1
Ene= -11.2943358881060
Spin= Alpha
Occup= 1.99999999999999
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Sym= 1
Ene= -11.2960816861818
Spin= Alpha
Occup= 1.99999999999999
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Sym= 1
Ene= 1.93678370602718
Spin= Alpha
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Sym= 1
Ene= 2.32964733368423
Spin= Alpha
Occup= 9.837294422554740E-005
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Reference in New Issue Copy Permalink