12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 1.2780601626
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C 2 6 0.0000000000 0.0000000000 -1.3780351598
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C 3 6 0.0000000000 1.1815075956 -0.6501969171
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C 4 6 0.0000000000 -1.1815075956 -0.6501969171
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N 5 7 0.0000000000 1.1970740567 0.6859181897
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N 6 7 0.0000000000 -1.1970740567 0.6859181897
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H 7 1 0.0000000000 0.0000000000 2.3589676909
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H 8 1 0.0000000000 0.0000000000 -2.4560224379
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H 9 1 0.0000000000 2.1439581353 -1.1448842329
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H 10 1 0.0000000000 -2.1439581353 -1.1448842329
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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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|
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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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|
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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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|
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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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|
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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
|
|
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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|
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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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|
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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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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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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= -15.6838287459073
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.9963077391E-15
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2 0.1023046029E-14
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3 -0.1640346382E-14
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4 -0.7672467814E-17
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5 0.5012061504E-04
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6 -0.5210753469E-15
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7 0.8323802033E-15
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8 -0.1496292840E-02
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9 -0.5291733084E-15
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10 0.1035908992E-15
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11 0.2938426034E-15
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12 -0.3974336237E-15
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13 -0.2544910906E-15
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14 -0.8936240479E-16
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15 -0.5859192011E-03
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16 -0.6159634516E-15
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17 -0.7507726088E-15
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18 0.1144727831E-13
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19 -0.8627375126E-15
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20 0.2547634915E-03
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21 -0.4674507687E-15
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22 0.9384778562E-15
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23 -0.1275487655E-02
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24 0.3153213644E-14
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25 -0.1143986198E-14
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26 0.3402463295E-15
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27 0.8037399576E-15
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28 0.9268713316E-16
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29 0.1170471496E-15
|
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30 0.2095639570E-03
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31 -0.1160882945E-03
|
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32 -0.2093893699E-03
|
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33 -0.8510524090E-03
|
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34 0.1070433148E-14
|
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35 0.1662736068E-04
|
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36 0.8516490014E-04
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37 -0.1205586674E-14
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38 0.5596692649E-03
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39 -0.1759181544E-02
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40 -0.1388240588E-03
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41 -0.2874666281E-03
|
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42 0.4262871992E-03
|
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43 0.5419451030E-16
|
|
44 0.4228508882E-15
|
|
45 0.3099426238E-04
|
|
46 0.1160882945E-03
|
|
47 0.2093893699E-03
|
|
48 0.8510524090E-03
|
|
49 0.3647214722E-15
|
|
50 0.1662736068E-04
|
|
51 -0.8516490014E-04
|
|
52 -0.7016744005E-16
|
|
53 0.5596692649E-03
|
|
54 0.1759181544E-02
|
|
55 0.1388240588E-03
|
|
56 0.2874666281E-03
|
|
57 -0.4262871992E-03
|
|
58 0.2400504354E-15
|
|
59 0.5068654827E-15
|
|
60 0.3099426238E-04
|
|
61 -0.7080142563E+00
|
|
62 -0.4385143115E-02
|
|
63 0.6551954131E-02
|
|
64 -0.3471719018E-15
|
|
65 0.2020302299E-02
|
|
66 0.1211698900E-02
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|
67 -0.8610910700E-16
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|
68 -0.2246437933E-02
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69 -0.1304047700E-02
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70 0.1853042647E-03
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|
71 -0.1428356920E-03
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|
72 -0.4246857269E-04
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|
73 -0.2505981147E-15
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|
74 0.9168348594E-16
|
|
75 0.2578515316E-04
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|
76 0.7080142563E+00
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|
77 0.4385143115E-02
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78 -0.6551954131E-02
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79 -0.4472417372E-16
|
|
80 0.2020302299E-02
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|
81 -0.1211698900E-02
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|
82 -0.8967760596E-15
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|
83 -0.2246437933E-02
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|
84 0.1304047700E-02
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|
85 -0.1853042647E-03
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86 0.1428356920E-03
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|
87 0.4246857269E-04
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|
88 0.1046433493E-15
|
|
89 -0.1064846856E-15
|
|
90 0.2578515316E-04
|
|
91 0.8002395461E-15
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|
92 0.4486410929E-15
|
|
93 0.2743803638E-16
|
|
94 0.2717161303E-03
|
|
95 -0.1872879205E-15
|
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96 -0.2288192017E-14
|
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97 0.1008050164E-14
|
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98 0.5536927709E-15
|
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99 0.1172388618E-03
|
|
100 -0.1197784807E-14
|
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101 -0.2948591814E-04
|
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102 -0.3742938875E-03
|
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103 0.4552119963E-16
|
|
104 0.2403154107E-04
|
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105 0.1752464469E-03
|
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106 0.2948591814E-04
|
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107 0.3742938875E-03
|
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108 0.1617182642E-15
|
|
109 0.2403154107E-04
|
|
110 -0.1752464469E-03
|
|
Sym= 1
|
|
Ene= -15.6830915428326
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.2987097956E-03
|
|
2 -0.6480902042E-03
|
|
3 -0.3046031704E-02
|
|
4 -0.4377069766E-15
|
|
5 -0.3176840194E-17
|
|
6 0.4121741386E-05
|
|
7 -0.3880390986E-15
|
|
8 -0.6940140096E-14
|
|
9 0.1979461558E-02
|
|
10 -0.2889609706E-03
|
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11 0.7235663315E-03
|
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12 -0.4346163200E-03
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13 -0.1070921490E-15
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14 -0.5971804410E-15
|
|
15 0.5732521200E-15
|
|
16 -0.7860530725E-04
|
|
17 -0.2358229913E-03
|
|
18 0.3547913770E-02
|
|
19 0.5396226170E-15
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|
20 0.2176649634E-15
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|
21 0.1605467918E-03
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22 -0.2136295455E-16
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