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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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= -15.7148617998112
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.1385559128E-05
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2 -0.2269290208E-03
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3 -0.2568563044E-02
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4 0.2286314037E-03
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5 0.5178832584E-04
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6 0.2003874642E-18
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7 0.8111463229E-03
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8 0.1581113229E-02
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9 -0.3395883673E-18
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10 0.1843512776E-03
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11 -0.1234746444E-03
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12 -0.6087663320E-04
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13 0.2081284184E-03
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14 -0.2056035899E-19
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15 -0.6697073929E-19
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16 0.2386405459E-04
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17 -0.1293425117E-03
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18 -0.3808817103E-02
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19 0.6435543431E-04
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20 -0.2184287593E-03
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21 0.9001526758E-19
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22 -0.1308788344E-02
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23 -0.2240913783E-02
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24 -0.4021099977E-18
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25 -0.2129154697E-03
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26 0.2371463922E-03
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27 -0.2425154560E-04
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28 -0.4243312222E-04
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29 0.1432990734E-19
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30 0.8723346840E-19
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31 -0.3685176463E-04
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32 -0.1364519132E-03
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33 0.2320067538E-02
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34 -0.2093240702E-03
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35 -0.4289606540E-04
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36 -0.4087202107E-18
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37 -0.6863259456E-03
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38 0.1637612101E-02
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39 0.7122212821E-18
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40 0.6715235909E-04
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41 -0.1049332919E-03
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42 0.3776878374E-04
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43 0.9241990481E-04
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44 0.1328549796E-19
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45 -0.1187814828E-18
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46 -0.1001357849E+01
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47 -0.6897762200E-02
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48 0.9875136459E-02
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49 0.1841297651E-04
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50 -0.1396288740E-04
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51 0.3828658538E-18
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52 0.2059075328E-02
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53 -0.1371545817E-02
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54 -0.2434910251E-18
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55 -0.2904778090E-03
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56 0.9313719130E-04
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57 0.1973349810E-03
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58 0.2877963999E-03
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59 -0.1624474375E-18
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60 0.2637409044E-19
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61 0.6816431167E-04
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62 0.2675923341E-03
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63 -0.2839956919E-03
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64 -0.8020662737E-04
|
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65 0.8514915606E-04
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66 -0.3754562349E-18
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67 -0.1424441094E-03
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68 0.2777962249E-03
|
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69 0.4389837199E-18
|
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70 0.7881794018E-05
|
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71 -0.6618467089E-04
|
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72 0.5829992845E-04
|
|
73 -0.4994655031E-04
|
|
74 0.1223634970E-18
|
|
75 -0.2127783100E-18
|
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76 0.9466077695E-04
|
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77 -0.4965899548E-03
|
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78 -0.1544201413E-03
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79 -0.4337979404E-04
|
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80 0.9894158503E-19
|
|
81 0.1044102733E-02
|
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82 -0.5184253422E-03
|
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83 0.6530862421E-03
|
|
84 -0.3259859991E-03
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|
85 0.4686279022E-19
|
|
86 -0.2106053429E-06
|
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87 -0.6680745580E-03
|
|
88 -0.5568035595E-04
|
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89 0.1724806396E-03
|
|
90 0.1397168662E-18
|
|
91 0.3500325459E-03
|
|
92 0.3352686333E-03
|
|
93 -0.3119710070E-04
|
|
94 0.4250219533E-05
|
|
95 -0.2019156537E-18
|
|
Sym= 1
|
|
Ene= -15.6437086459958
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 -0.3417248340E-05
|
|
2 -0.2521158071E-03
|
|
3 -0.2619613338E-02
|
|
4 0.7934339781E-04
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|
5 -0.3116586986E-04
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6 0.6692033760E-15
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7 -0.4261349130E-03
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8 0.1855046292E-02
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9 -0.7509618703E-15
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10 0.1119964628E-03
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11 0.1276195997E-03
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12 -0.2396160624E-03
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13 -0.5975258849E-03
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14 0.4085808373E-15
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15 -0.3574035929E-15
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16 -0.8710570439E-06
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17 0.2517935022E-04
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18 0.2289138771E-02
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19 0.2757329749E-03
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20 -0.5166433783E-04
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21 0.4817076523E-15
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22 0.1175774773E-02
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23 0.1483533160E-02
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24 -0.1446654055E-14
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25 0.7738080211E-04
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26 -0.1034554297E-03
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27 0.2605687100E-04
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28 -0.4282866216E-04
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29 0.3629146057E-15
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|
30 0.3806180190E-15
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|
31 -0.9773890667E-05
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|
32 -0.2389960007E-03
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|
33 -0.3992030550E-02
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34 -0.2926904146E-04
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|
35 -0.9832384317E-04
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|
36 -0.1398927905E-14
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37 0.6409769946E-03
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38 -0.2555044481E-02
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39 0.2223626455E-14
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40 -0.2241810388E-03
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41 0.3009417677E-03
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|
42 -0.7678276596E-04
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43 0.4211192960E-03
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|
44 -0.1596423718E-18
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|
45 -0.7162360481E-15
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46 0.1067608032E-03
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47 0.4240832786E-03
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|
48 -0.5166308658E-03
|
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49 0.1800296299E-03
|
|
50 0.4533175945E-04
|
|
51 0.1661366794E-14
|
|
52 0.3022100918E-03
|
|
53 0.2531614207E-03
|
|
54 -0.1378924488E-14
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|
55 -0.2637884224E-05
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|
56 -0.8130539590E-04
|
|
57 0.8394606857E-04
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|
58 0.7639511645E-04
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|
59 -0.5621607362E-15
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60 -0.8661707187E-16
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|
61 -0.1001285422E+01
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62 -0.6087464608E-02
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|
63 0.9895011480E-02
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|
64 0.3346350088E-02
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65 0.3567085953E-03
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66 -0.7607881807E-15
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67 -0.4413735506E-02
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68 -0.8643348417E-03
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69 0.2568101665E-15
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70 -0.1712017726E-03
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71 -0.8089348310E-04
|
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72 0.2520871164E-03
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73 0.1101014177E-03
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74 0.1515299737E-15
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|
75 -0.5529454242E-15
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76 -0.4410372285E-04
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