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= -11.3044467853164
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Spin= Alpha
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Occup= 1.99999999999999
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1 -0.1002324357E+01
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2 -0.4188039310E-02
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3 0.1378348161E-01
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4 -0.6357808205E-05
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5 -0.1429571456E-04
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6 -0.2735540660E-03
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7 0.9039917864E-06
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8 -0.1786557648E-06
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9 0.1672796753E-02
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10 -0.2777504627E-03
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11 0.4111668118E-03
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12 -0.1334161850E-03
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13 -0.1294036397E-08
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14 0.2241640421E-06
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15 -0.1118536376E-05
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16 0.6773252465E-04
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17 0.1164894153E-02
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18 -0.2936314723E-02
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19 -0.3291500519E-05
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20 -0.1411642242E-02
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21 -0.1195196941E-02
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22 0.1925022599E-06
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23 0.1425127895E-02
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24 0.1350680296E-02
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25 -0.2324312919E-03
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26 0.3075742788E-03
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27 -0.7514298663E-04
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28 0.1373690343E-06
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29 -0.6145213327E-07
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30 0.4137222301E-03
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31 0.5359982271E-04
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32 0.1197851233E-02
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33 -0.2946237988E-02
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34 0.2984109971E-06
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35 0.1398727987E-02
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36 -0.1220509166E-02
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37 0.4997030787E-06
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38 -0.1422301808E-02
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39 0.1357776333E-02
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40 -0.2335498587E-03
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41 0.3088527412E-03
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42 -0.7530288283E-04
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43 -0.3974345260E-08
|
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44 -0.2046601564E-07
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45 -0.4128359527E-03
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46 0.1671510908E-03
|
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47 0.2417925313E-03
|
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48 -0.8048448671E-03
|
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49 -0.2027196159E-05
|
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50 -0.1096231267E-04
|
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51 0.7421814549E-04
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52 0.8439953339E-07
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53 -0.4847742433E-04
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54 0.3997594103E-03
|
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55 0.9823835220E-04
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56 -0.7753418217E-04
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57 -0.2070465342E-04
|
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58 -0.5331670352E-07
|
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59 0.1282588040E-06
|
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60 -0.3319179596E-04
|
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61 0.1870186310E-03
|
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62 0.2344419135E-03
|
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63 -0.7988864535E-03
|
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64 0.7655380963E-06
|
|
65 0.1359344104E-04
|
|
66 0.8141111116E-04
|
|
67 0.1724315555E-06
|
|
68 0.5292466859E-04
|
|
69 0.3970418065E-03
|
|
70 0.9684274538E-04
|
|
71 -0.7555482203E-04
|
|
72 -0.2128840810E-04
|
|
73 -0.8678060959E-07
|
|
74 -0.1471792487E-07
|
|
75 0.3380270959E-04
|
|
76 0.3200582912E-02
|
|
77 -0.2542986710E-02
|
|
78 -0.6959915298E-03
|
|
79 -0.3988196619E-06
|
|
80 0.3329686020E-03
|
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81 0.3210245562E-02
|
|
82 -0.2546402604E-02
|
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83 0.6959825816E-03
|
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84 -0.3944752434E-06
|
|
85 0.3335337273E-03
|
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86 -0.4493634496E-03
|
|
87 0.1680883580E-04
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|
88 -0.1425788512E-06
|
|
89 -0.1087084667E-04
|
|
90 -0.1781256150E-03
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|
91 -0.4154694111E-03
|
|
92 0.5206217998E-05
|
|
93 -0.5624648794E-08
|
|
94 0.1203900848E-04
|
|
95 -0.1776352353E-03
|
|
96 0.2473419841E-03
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|
97 -0.2018006120E-03
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98 -0.5444954009E-07
|
|
99 0.3630040555E-05
|
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100 -0.1906455473E-04
|
|
101 0.2512783991E-03
|
|
102 -0.1994288371E-03
|
|
103 0.2275744162E-07
|
|
104 -0.3319969968E-05
|
|
105 -0.1873024747E-04
|
|
Sym= 1
|
|
Ene= -11.2891598444443
|
|
Spin= Alpha
|
|
Occup= 1.99999999999999
|
|
1 -0.3162471623E-04
|
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2 0.3378863693E-03
|
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3 -0.2567400288E-03
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4 -0.4849259082E-05
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5 0.1352480223E-03
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6 0.3693405215E-03
|
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7 0.7542961650E-06
|
|
8 0.3485934148E-04
|
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9 0.1765599982E-04
|
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10 -0.3472595931E-04
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11 -0.2569425135E-04
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12 0.6041996005E-04
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13 0.9643106864E-07
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14 0.1791928867E-06
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15 0.1710247697E-04
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16 0.7564352818E-04
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17 -0.2539524390E-02
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18 0.4200172048E-02
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19 -0.5127020166E-06
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20 0.8822851242E-03
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21 -0.2777567347E-02
|
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22 0.2173386869E-06
|
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23 -0.1415131161E-02
|
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24 0.2156685830E-02
|
|
25 0.4303951560E-03
|
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26 -0.2462762204E-03
|
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27 -0.1841177290E-03
|
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28 0.9575103795E-07
|
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29 0.1304892836E-06
|
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30 0.3907394767E-03
|
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31 -0.1614785541E-03
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32 0.7693890957E-04
|
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33 0.4347208171E-03
|
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34 -0.5597030625E-06
|
|
35 0.2075347155E-03
|
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36 0.8372769033E-04
|
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37 0.1797735726E-06
|
|
38 0.2143107478E-03
|
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39 0.1756672221E-03
|
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40 -0.8639171129E-04
|
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41 0.4912925815E-04
|
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42 0.3726124652E-04
|
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43 -0.7858760800E-07
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