11184 lines
314 KiB
Plaintext
11184 lines
314 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 -1.2335812293
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C 2 6 0.0000000000 1.1758799552 -0.3009493918
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C 3 6 0.0000000000 -1.1758799552 -0.3009493918
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C 4 6 0.0000000000 0.7329869631 0.9724844904
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C 5 6 0.0000000000 -0.7329869631 0.9724844904
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H 6 1 0.8791248337 0.0000000000 -1.8860633866
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H 7 1 -0.8791248337 0.0000000000 -1.8860633866
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H 8 1 0.0000000000 2.2042899697 -0.6250463053
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H 9 1 0.0000000000 -2.2042899697 -0.6250463053
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H 10 1 0.0000000000 1.3468332776 1.8592764547
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H 11 1 0.0000000000 -1.3468332776 1.8592764547
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[GTO]
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1 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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2 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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3 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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4 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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5 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
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|
0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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|
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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|
0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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6 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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7 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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8 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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|
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10 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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|
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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11 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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[MO]
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Sym= 1
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Ene= -11.3217874913911
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.9973281560E+00
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2 -0.1089066791E-01
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3 0.1526330726E-01
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4 0.2892117286E-17
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5 0.1653990179E-15
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6 0.2095299790E-03
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7 0.5994388011E-16
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8 0.4050408753E-15
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9 0.1542760550E-02
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10 -0.2726240266E-03
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11 0.3868990951E-03
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12 -0.1142749084E-03
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13 0.4666359412E-16
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14 -0.2748741768E-17
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15 0.1429986804E-15
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16 -0.6742825189E-01
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17 -0.4239292965E-03
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18 -0.2190672303E-02
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19 -0.6514170706E-17
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20 0.1293149133E-03
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21 0.1806914008E-03
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22 -0.1208725353E-16
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23 0.1153855395E-02
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24 0.9807123013E-03
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25 -0.9100517330E-04
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26 0.1831524123E-03
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27 -0.9214723902E-04
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28 -0.2593824239E-16
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29 -0.1610031217E-16
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30 0.2266306357E-03
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31 -0.6742825189E-01
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32 -0.4239292965E-03
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33 -0.2190672303E-02
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34 -0.1615546937E-16
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35 -0.1293149133E-03
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36 0.1806914008E-03
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37 0.1711266036E-16
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38 -0.1153855395E-02
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39 0.9807123013E-03
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40 -0.9100517330E-04
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41 0.1831524123E-03
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42 -0.9214723902E-04
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43 -0.2623806071E-16
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44 0.2863495562E-16
|
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45 -0.2266306357E-03
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46 -0.1266510460E-01
|
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47 0.4504270421E-03
|
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48 -0.7351447217E-03
|
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49 -0.3655088022E-17
|
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50 0.3305435445E-04
|
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51 -0.1526453025E-03
|
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52 0.1301284861E-16
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53 -0.1843080570E-03
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54 0.3426059576E-03
|
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55 0.7782537008E-04
|
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56 -0.3149601071E-04
|
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57 -0.4632968641E-04
|
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58 -0.3170403100E-17
|
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59 0.1291685058E-16
|
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60 -0.5346760644E-04
|
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61 -0.1266510460E-01
|
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62 0.4504270421E-03
|
|
63 -0.7351447217E-03
|
|
64 -0.5559059481E-17
|
|
65 -0.3305435445E-04
|
|
66 -0.1526453025E-03
|
|
67 -0.1054187245E-16
|
|
68 0.1843080570E-03
|
|
69 0.3426059576E-03
|
|
70 0.7782537008E-04
|
|
71 -0.3149601071E-04
|
|
72 -0.4632968641E-04
|
|
73 -0.1073860525E-16
|
|
74 0.6748713973E-17
|
|
75 0.5346760644E-04
|
|
76 -0.1928846570E-03
|
|
77 -0.1127823426E-02
|
|
78 -0.4430951361E-03
|
|
79 0.5666263363E-16
|
|
80 0.1783415112E-03
|
|
81 -0.1928846570E-03
|
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82 -0.1127823426E-02
|
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83 0.4430951361E-03
|
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84 0.5296606419E-17
|
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85 0.1783415112E-03
|
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86 0.1672818455E-03
|
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87 -0.2632802510E-03
|
|
88 -0.1807382737E-16
|
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89 -0.5646590517E-04
|
|
90 -0.1356628833E-03
|
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91 0.1672818455E-03
|
|
92 -0.2632802510E-03
|
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93 0.1090161895E-16
|
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94 0.5646590517E-04
|
|
95 -0.1356628833E-03
|
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96 0.1130246402E-03
|
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97 -0.2083742583E-03
|
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98 0.3357861870E-17
|
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99 0.7732379138E-06
|
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100 -0.1085696022E-04
|
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101 0.1130246402E-03
|
|
102 -0.2083742583E-03
|
|
103 -0.4968232781E-17
|
|
104 -0.7732379135E-06
|
|
105 -0.1085696022E-04
|
|
Sym= 1
|
|
Ene= -11.3108493495213
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.4929148193E-01
|
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2 -0.7268032606E-03
|
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3 0.1823166943E-02
|
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4 0.5951953606E-17
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5 -0.5405309801E-15
|
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6 0.1960783380E-04
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7 -0.3546881792E-15
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8 -0.5596693708E-15
|
|
9 0.7239689548E-03
|
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10 0.7034348785E-04
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11 -0.9246134144E-04
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12 0.2211758265E-04
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13 0.1542051262E-17
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14 0.2128520299E-16
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15 -0.7993447349E-15
|
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16 0.2358204889E+00
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17 0.1415716607E-02
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18 -0.6441686525E-03
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19 0.2870069777E-15
|
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20 0.6179995365E-04
|
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21 -0.7551234229E-04
|
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22 -0.2624157231E-15
|
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23 -0.3363006046E-04
|
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24 0.9729218939E-03
|
|
25 0.2586748034E-04
|
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26 -0.7394355158E-04
|
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27 0.4807607124E-04
|
|
28 0.1081692944E-15
|
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29 -0.1093499695E-15
|
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30 0.1889614271E-04
|
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31 0.2358204889E+00
|
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32 0.1415716607E-02
|
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33 -0.6441686525E-03
|
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34 0.8143804020E-16
|
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35 -0.6179995365E-04
|
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36 -0.7551234229E-04
|
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37 0.1064610403E-15
|
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38 0.3363006045E-04
|
|
39 0.9729218939E-03
|
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40 0.2586748034E-04
|
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41 -0.7394355158E-04
|
|
42 0.4807607124E-04
|
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43 0.1655481350E-17
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Ene= 2.07104008153588
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|
Spin= Alpha
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|
Occup= 0.000000000000000E+000
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|
1 0.3908753929E+00
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105 -0.1623519926E+00
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|
Sym= 1
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|
Ene= 2.17000310515143
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|
Spin= Alpha
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|
Occup= 0.000000000000000E+000
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1 -0.8908080708E-14
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Sym= 1
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Ene= 2.01633924718602
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Spin= Alpha
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Occup= 0.000000000000000E+000
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1 0.3361128037E+00
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|
Sym= 1
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|
Ene= 1.65944269724340
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Spin= Alpha
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|
Occup= 0.000000000000000E+000
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1 0.4423041418E-15
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Sym= 1
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|
Ene= 2.36072317272201
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|
Spin= Alpha
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|
Occup= 0.000000000000000E+000
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|
1 -0.4039755274E-01
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