9166 lines
257 KiB
Plaintext
9166 lines
257 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.2204700360 1.0901382590 0.0000000000
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C 2 6 -0.8076217785 -0.8590830822 0.0000000000
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C 3 6 0.5511935199 -1.0213513940 0.0000000000
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N 4 7 -1.0072664730 0.5022683564 0.0000000000
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N 5 7 1.1864971159 0.2015288546 0.0000000000
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H 6 1 0.3466197451 2.1577111163 0.0000000000
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H 7 1 -1.8918115470 0.9742320706 0.0000000000
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H 8 1 -1.6212080274 -1.5587400929 0.0000000000
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H 9 1 1.1042550200 -1.9420863307 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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0.6665000000E+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 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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|
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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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[MO]
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Sym= 1
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Ene= -15.7040120116445
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.1547912947E-03
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2 0.8028079234E-03
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3 -0.3312147000E-02
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4 -0.1662109775E-02
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5 -0.8748351826E-03
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6 -0.6507162504E-10
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7 0.1555676028E-02
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8 0.2059727603E-02
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9 -0.3823378599E-09
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10 0.4436920660E-03
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11 -0.2998149836E-03
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12 -0.1438771224E-03
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13 0.3829677788E-03
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14 0.4228040565E-10
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15 -0.1168481395E-10
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16 -0.8475435510E-04
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17 0.7972533442E-03
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18 -0.4720115743E-02
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19 -0.3290225083E-03
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20 0.1788409858E-02
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21 -0.2456627196E-09
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22 -0.1454028002E-02
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23 -0.3134911022E-02
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24 0.6701075716E-10
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25 -0.3937685109E-03
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26 0.4998667242E-03
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27 -0.1061177469E-03
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28 -0.1913862223E-03
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29 -0.7389345889E-10
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30 0.1596913232E-09
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31 -0.2286863164E-04
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32 -0.5461864973E-03
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33 0.2696649659E-02
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34 -0.1566495230E-04
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35 -0.3314305810E-03
|
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36 -0.1601717086E-09
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37 -0.7840664990E-03
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38 0.1767979626E-02
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39 0.2363134081E-09
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40 0.8984793153E-04
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41 -0.1345204521E-03
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42 0.4465998621E-04
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43 0.4577679877E-04
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44 -0.1935101808E-09
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45 -0.3388412155E-10
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46 -0.1001544806E+01
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47 0.1063629463E-02
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48 0.9288846443E-02
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49 -0.5063318094E-03
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50 0.3391460947E-03
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51 -0.1083002553E-09
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52 0.2656243944E-02
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53 -0.1712692970E-02
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54 0.3331875275E-09
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55 -0.2499468972E-03
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56 0.1207974056E-03
|
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57 0.1291435896E-03
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58 0.2867605910E-03
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59 0.9347607755E-10
|
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60 0.1280885759E-09
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61 0.9078222253E-04
|
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62 0.2866839257E-03
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63 -0.1570749355E-03
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64 0.5188338092E-03
|
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65 0.1994629216E-03
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66 -0.7473048773E-10
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67 -0.5760451140E-04
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68 0.3289383685E-03
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69 0.1145671269E-09
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70 0.1546047305E-04
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71 -0.9594391517E-04
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72 0.8048016622E-04
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|
73 -0.7479463086E-04
|
|
74 -0.9736384833E-11
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75 -0.1651525806E-09
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76 -0.5251613183E-03
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77 -0.4149345237E-03
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78 -0.1881573278E-03
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79 -0.6232833854E-04
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80 0.1272134695E-09
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|
81 0.5016529910E-02
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|
82 -0.2238201589E-02
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|
83 0.9945571867E-03
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|
84 -0.5036720186E-03
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85 0.1164438600E-09
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86 -0.5252731533E-03
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87 -0.6783425003E-03
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|
88 -0.6055988010E-04
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89 0.2129036315E-03
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|
90 0.9715240957E-10
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91 0.5399689448E-03
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|
92 0.3462351667E-03
|
|
93 -0.3983555816E-04
|
|
94 -0.2037181648E-05
|
|
95 0.8550092530E-10
|
|
Sym= 1
|
|
Ene= -15.6325518597185
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 -0.2082966284E-03
|
|
2 0.3077562691E-03
|
|
3 -0.2802354164E-02
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4 0.1726530639E-02
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5 -0.6821436406E-03
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6 -0.1286582937E-09
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7 -0.6755698759E-03
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8 0.1741807938E-02
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9 0.2129549534E-10
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10 0.4066317928E-03
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11 -0.7643245543E-04
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12 -0.3301993501E-03
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13 -0.9261167774E-03
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14 0.4876128762E-10
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15 0.1211603325E-09
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16 0.3213609995E-04
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17 0.3256956275E-04
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18 0.2868291378E-02
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19 0.2787314485E-03
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20 -0.1283458961E-03
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21 -0.4424126536E-10
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22 0.1414749647E-02
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23 0.1162225608E-02
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24 0.1304601171E-09
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25 0.8817752768E-04
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26 -0.1329147399E-03
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27 0.4472042154E-04
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28 -0.3752156259E-04
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29 -0.8882664161E-10
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30 -0.9388763737E-10
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31 -0.1771688475E-03
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32 0.5112004381E-03
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33 -0.4584261246E-02
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34 0.1159661455E-02
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35 0.1193466356E-02
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36 0.1112833901E-10
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37 0.5090343302E-03
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38 -0.2593537528E-02
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39 -0.1708737796E-09
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40 -0.1908924306E-03
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41 0.3539685535E-03
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42 -0.1630982924E-03
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43 0.8602245634E-03
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44 0.2224832853E-10
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45 -0.2854055868E-09
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46 0.1170569432E-03
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47 0.4712953319E-03
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48 -0.3835233701E-05
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49 0.1977574835E-03
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|
50 0.1565753148E-03
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|
51 0.1842830276E-09
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|
52 0.2891366895E-03
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53 0.4287807612E-03
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54 -0.1750992250E-09
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55 -0.5934220925E-05
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56 -0.9176575634E-04
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57 0.9770272788E-04
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58 0.8105460251E-04
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59 -0.1650175627E-10
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60 0.7237376589E-10
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61 -0.1001390033E+01
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62 0.7371803426E-02
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63 0.9462717779E-02
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64 0.8714443027E-02
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65 0.9694981354E-03
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66 0.2629558147E-10
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67 -0.3360825394E-02
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68 -0.6726824054E-03
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69 0.1938010313E-09
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70 -0.3325410719E-03
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71 0.5352213911E-04
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72 0.2790097232E-03
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73 0.7004923523E-04
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74 -0.1703097832E-09
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75 -0.3024723072E-10
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76 -0.7053245934E-03
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77 -0.1543076517E-03
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