12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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N 1 7 -1.4108929722 0.0000000000 0.0000000000
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N 2 7 1.4108929722 0.0000000000 0.0000000000
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C 3 6 -0.6959255704 1.1281460217 0.0000000000
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C 4 6 -0.6959255704 -1.1281460217 0.0000000000
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C 5 6 0.6959255704 1.1281460217 0.0000000000
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C 6 6 0.6959255704 -1.1281460217 0.0000000000
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H 7 1 -1.2448060102 2.0571840290 0.0000000000
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H 8 1 -1.2448060102 -2.0571840290 0.0000000000
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H 9 1 1.2448060102 2.0571840290 0.0000000000
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H 10 1 1.2448060102 -2.0571840290 0.0000000000
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[GTO]
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1 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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2 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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|
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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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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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|
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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
|
|
0.2280000000E+03 0.2707700000E-01
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|
0.6471000000E+02 0.1017180000E+00
|
|
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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|
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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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|
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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|
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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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6 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
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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
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
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0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
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|
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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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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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|
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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= -15.7159048541991
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.7082129664E+00
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2 0.5039918497E-02
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3 -0.9176851211E-02
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4 0.2353424911E-02
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5 0.2023974971E-15
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6 -0.2680572909E-17
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7 -0.3663567098E-02
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8 -0.5644207472E-15
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9 -0.3153131610E-17
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10 0.3141199827E-04
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11 0.2217267851E-03
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12 -0.2531387834E-03
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13 0.4505057601E-16
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14 -0.2005406631E-17
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15 -0.2854154644E-18
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16 -0.7082129664E+00
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17 -0.5039918497E-02
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18 0.9176851211E-02
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19 0.2353424911E-02
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20 -0.3089489968E-15
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21 0.2647983065E-17
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22 -0.3663567098E-02
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23 0.1695229920E-14
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24 0.5071737915E-17
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25 -0.3141199827E-04
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26 -0.2217267851E-03
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27 0.2531387834E-03
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28 0.1280881636E-15
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29 0.1577817417E-17
|
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30 0.3430164540E-18
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31 0.1245857191E-03
|
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32 0.2802062549E-03
|
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33 0.3738501402E-02
|
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34 0.1124510149E-03
|
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35 -0.5811408649E-04
|
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36 0.2871894430E-18
|
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37 0.7192618930E-03
|
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38 -0.2705300026E-02
|
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39 0.3246532971E-17
|
|
40 0.1058763254E-03
|
|
41 -0.2288781674E-03
|
|
42 0.1230018420E-03
|
|
43 -0.5340524997E-03
|
|
44 0.6231191723E-19
|
|
45 0.5761956265E-18
|
|
46 0.1245857191E-03
|
|
47 0.2802062549E-03
|
|
48 0.3738501402E-02
|
|
49 0.1124510149E-03
|
|
50 0.5811408649E-04
|
|
51 0.5292339411E-17
|
|
52 0.7192618930E-03
|
|
53 0.2705300026E-02
|
|
54 0.6726782979E-17
|
|
55 0.1058763254E-03
|
|
56 -0.2288781674E-03
|
|
57 0.1230018420E-03
|
|
58 0.5340524997E-03
|
|
59 -0.4323945605E-18
|
|
60 -0.5698154671E-19
|
|
61 -0.1245857191E-03
|
|
62 -0.2802062549E-03
|
|
63 -0.3738501402E-02
|
|
64 0.1124510149E-03
|
|
65 0.5811408649E-04
|
|
66 -0.2445316572E-17
|
|
67 0.7192618930E-03
|
|
68 0.2705300026E-02
|
|
69 -0.2744722156E-17
|
|
70 -0.1058763254E-03
|
|
71 0.2288781674E-03
|
|
72 -0.1230018420E-03
|
|
73 -0.5340524997E-03
|
|
74 -0.5009050985E-19
|
|
75 0.2384162069E-18
|
|
76 -0.1245857191E-03
|
|
77 -0.2802062549E-03
|
|
78 -0.3738501402E-02
|
|
79 0.1124510149E-03
|
|
80 -0.5811408650E-04
|
|
81 -0.4801629253E-17
|
|
82 0.7192618930E-03
|
|
83 -0.2705300026E-02
|
|
84 -0.6457009634E-17
|
|
85 -0.1058763254E-03
|
|
86 0.2288781674E-03
|
|
87 -0.1230018420E-03
|
|
88 0.5340524997E-03
|
|
89 -0.6345188973E-18
|
|
90 -0.5613727403E-18
|
|
91 -0.2718994082E-04
|
|
92 0.6814669224E-03
|
|
93 0.6794358313E-04
|
|
94 0.1925479124E-03
|
|
95 0.6162898542E-18
|
|
96 -0.2718994082E-04
|
|
97 0.6814669224E-03
|
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98 0.6794358313E-04
|
|
99 -0.1925479124E-03
|
|
100 0.1257475608E-17
|
|
101 0.2718994082E-04
|
|
102 -0.6814669224E-03
|
|
103 0.6794358313E-04
|
|
104 -0.1925479124E-03
|
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105 0.7944516779E-18
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106 0.2718994082E-04
|
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107 -0.6814669224E-03
|
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108 0.6794358313E-04
|
|
109 0.1925479124E-03
|
|
110 -0.2382921031E-20
|
|
Sym= 1
|
|
Ene= -15.7151941873492
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.7079122221E+00
|
|
2 0.3905488144E-02
|
|
3 -0.5794983385E-02
|
|
4 0.2221467210E-02
|
|
5 -0.5535431564E-16
|
|
6 -0.3998302799E-15
|
|
7 -0.2791714640E-02
|
|
8 0.3466706784E-14
|
|
9 0.9377620315E-15
|
|
10 0.3157296935E-04
|
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11 0.1901785177E-03
|
|
12 -0.2217514871E-03
|
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13 -0.1121034495E-15
|
|
14 0.2853765493E-15
|
|
15 0.2519952120E-15
|
|
16 0.7079122221E+00
|
|
17 0.3905488144E-02
|
|
18 -0.5794983385E-02
|
|
19 -0.2221467210E-02
|
|
20 0.1048636340E-15
|
|
21 0.1233340442E-15
|
|
22 0.2791714640E-02
|
|
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