11072 lines
311 KiB
Plaintext
11072 lines
311 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 -1.1187586610 -0.6459156168
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C 2 6 0.0000000000 0.0000000000 1.2918312336
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C 3 6 0.0000000000 1.1187586610 -0.6459156168
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N 4 7 0.0000000000 -1.1886629861 0.6862748897
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N 5 7 0.0000000000 1.1886629861 0.6862748897
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N 6 7 0.0000000000 0.0000000000 -1.3725497894
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H 7 1 0.0000000000 2.0547778488 -1.1863265459
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H 8 1 0.0000000000 -2.0547778488 -1.1863265459
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H 9 1 0.0000000000 0.0000000000 2.3726530819
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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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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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5 0
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s 9 1.00
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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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|
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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6 0
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s 9 1.00
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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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0.1021000000E+02 0.4485400000E+00
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0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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0.1021000000E+02 -0.1580780000E+00
|
|
0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+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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[MO]
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Sym= 1
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Ene= -15.7099855474271
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.4270496008E-04
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2 0.1943750828E-04
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3 -0.1235002074E-02
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4 0.0000000000E+00
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5 0.4805353564E-04
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6 -0.3062685155E-05
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7 0.0000000000E+00
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8 -0.1555665927E-02
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9 0.5850643155E-03
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10 -0.1141942795E-03
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11 0.3451129402E-03
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12 -0.2309174404E-03
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13 0.0000000000E+00
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14 0.0000000000E+00
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15 -0.4373513222E-03
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16 0.2804055812E-04
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17 -0.1306323772E-03
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18 0.1641710788E-02
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19 0.0000000000E+00
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20 -0.3461639414E-05
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21 0.6019007259E-04
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22 0.0000000000E+00
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23 0.1630927050E-03
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24 -0.1546394584E-02
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25 0.1541739282E-03
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26 -0.2991458710E-03
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27 0.1449669310E-03
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28 0.0000000000E+00
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29 0.0000000000E+00
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30 0.6440385578E-04
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31 -0.3475969560E-04
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32 0.2439955130E-05
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33 -0.9104603310E-03
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34 0.0000000000E+00
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35 -0.4003785299E-04
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36 -0.1164018888E-04
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37 0.0000000000E+00
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38 0.1383149061E-02
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39 0.8730860383E-03
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40 -0.8400116626E-04
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41 0.4011622815E-03
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42 -0.3171608545E-03
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43 0.0000000000E+00
|
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44 0.0000000000E+00
|
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45 0.4237938002E-03
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46 0.2968618919E+00
|
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47 0.1854324598E-02
|
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48 -0.2671899560E-02
|
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49 0.0000000000E+00
|
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50 0.8076209793E-03
|
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51 -0.6526383172E-03
|
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52 0.0000000000E+00
|
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53 -0.6956874091E-03
|
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54 0.9547067066E-03
|
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55 -0.6807161249E-04
|
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56 -0.3755418377E-04
|
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57 0.1056273834E-03
|
|
58 0.0000000000E+00
|
|
59 0.0000000000E+00
|
|
60 -0.6792367111E-04
|
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61 0.4422561431E+00
|
|
62 0.2766507565E-02
|
|
63 -0.4006288198E-02
|
|
64 0.0000000000E+00
|
|
65 -0.1247307592E-02
|
|
66 -0.8853175797E-03
|
|
67 0.0000000000E+00
|
|
68 0.1200270340E-02
|
|
69 0.1183664842E-02
|
|
70 -0.1041050109E-03
|
|
71 -0.1051459636E-04
|
|
72 0.1146183849E-03
|
|
73 0.0000000000E+00
|
|
74 0.0000000000E+00
|
|
75 0.6210732093E-04
|
|
76 -0.8478627825E+00
|
|
77 -0.5327717844E-02
|
|
78 0.7834257821E-02
|
|
79 0.0000000000E+00
|
|
80 -0.1822628993E-04
|
|
81 -0.2888250936E-02
|
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82 0.0000000000E+00
|
|
83 0.5392674779E-04
|
|
84 0.3261712719E-02
|
|
85 0.2155647863E-03
|
|
86 -0.1215349099E-03
|
|
87 -0.9402987766E-04
|
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88 0.0000000000E+00
|
|
89 0.0000000000E+00
|
|
90 -0.1195542593E-04
|
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91 0.3320409596E-04
|
|
92 -0.2490632753E-03
|
|
93 0.0000000000E+00
|
|
94 -0.1614014840E-03
|
|
95 -0.2108964022E-03
|
|
96 0.3362633857E-04
|
|
97 -0.3451705701E-03
|
|
98 0.0000000000E+00
|
|
99 0.1550850135E-03
|
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100 -0.1801567494E-03
|
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101 0.2842793302E-04
|
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102 0.5078976299E-03
|
|
103 0.0000000000E+00
|
|
104 -0.2963171927E-04
|
|
105 0.4384648134E-04
|
|
Sym= 1
|
|
Ene= -15.6979274244894
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 -0.3422755802E-04
|
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2 0.8165082811E-04
|
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3 -0.1455348947E-02
|
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4 -0.4798721458E-15
|
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5 0.3474679677E-04
|
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6 0.4227138362E-04
|
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7 0.8869170340E-15
|
|
8 -0.6807157451E-03
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9 -0.1468510085E-02
|
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10 -0.1359437101E-03
|
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11 -0.3096195303E-03
|
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12 0.4455678141E-03
|
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13 0.3087823087E-16
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14 -0.5404583050E-15
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15 -0.2071139466E-04
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16 -0.2499807331E-05
|
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17 0.1426924242E-04
|
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18 -0.1649812279E-03
|
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19 0.6911449990E-15
|
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20 -0.3315506185E-04
|
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21 -0.6090246387E-05
|
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22 -0.8553297609E-15
|
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23 0.1580479566E-02
|
|
24 0.1570789232E-03
|
|
25 -0.1552014901E-04
|
|
26 0.2977785831E-04
|
|
27 -0.1425719215E-04
|
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28 -0.1671017476E-15
|
|
29 -0.4156005518E-15
|
|
30 0.6234352807E-03
|
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31 0.4305672540E-04
|
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32 -0.8204739802E-04
|
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33 0.1685191100E-02
|
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34 -0.1390258886E-14
|
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35 0.4387129740E-04
|
|
36 -0.4076355884E-04
|
|
37 0.7595273367E-15
|
|
38 -0.9879634936E-03
|
|
39 0.1320266998E-02
|
|
40 0.1570801609E-03
|
|
41 0.2331312321E-03
|
|
42 -0.3902161141E-03
|
|
43 0.3485378671E-17
|
|
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