9972 lines
280 KiB
Plaintext
9972 lines
280 KiB
Plaintext
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[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.2347956494 -0.0521685238
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C 2 6 0.0000000000 -1.2347956494 -0.0521685238
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C 3 6 0.0000000000 0.7110645615 -1.3139350752
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C 4 6 0.0000000000 -0.7110645615 -1.3139350752
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S 5 16 0.0000000000 0.0000000000 1.1496412333
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H 6 1 0.0000000000 2.2703186544 0.2358929071
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H 7 1 0.0000000000 -2.2703186544 0.2358929071
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H 8 1 0.0000000000 1.3163815953 -2.2054435097
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H 9 1 0.0000000000 -1.3163815953 -2.2054435097
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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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0.6665000000E+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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5 0
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s 12 1.00
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0.1108000000E+06 0.2476350000E-03
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0.1661000000E+05 0.1920260000E-02
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0.3781000000E+04 0.9961920000E-02
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0.1071000000E+04 0.4029750000E-01
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0.3498000000E+03 0.1286040000E+00
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0.1263000000E+03 0.3034800000E+00
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0.4926000000E+02 0.4214320000E+00
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0.2016000000E+02 0.2307810000E+00
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0.5720000000E+01 0.1789710000E-01
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0.2182000000E+01 -0.2975160000E-02
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0.4327000000E+00 0.8495220000E-03
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0.1570000000E+00 -0.3679360000E-03
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s 12 1.00
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0.1108000000E+06 -0.6870390000E-04
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0.1661000000E+05 -0.5276810000E-03
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0.3781000000E+04 -0.2796710000E-02
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0.1071000000E+04 -0.1126510000E-01
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0.3498000000E+03 -0.3888340000E-01
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0.1263000000E+03 -0.9950250000E-01
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0.4926000000E+02 -0.1997400000E+00
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0.2016000000E+02 -0.1233600000E+00
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0.5720000000E+01 0.5131940000E+00
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0.2182000000E+01 0.6071200000E+00
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0.4327000000E+00 0.3967530000E-01
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0.1570000000E+00 -0.9468640000E-02
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s 12 1.00
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0.1108000000E+06 0.1990770000E-04
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0.1661000000E+05 0.1534830000E-03
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0.3781000000E+04 0.8095030000E-03
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0.1071000000E+04 0.3289740000E-02
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0.3498000000E+03 0.1129670000E-01
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0.1263000000E+03 0.2963850000E-01
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0.4926000000E+02 0.5998510000E-01
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0.2016000000E+02 0.4132480000E-01
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0.5720000000E+01 -0.2074740000E+00
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0.2182000000E+01 -0.3928890000E+00
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0.4327000000E+00 0.6328400000E+00
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0.1570000000E+00 0.5569240000E+00
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s 1 1.00
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0.1570000000E+00 0.1000000000E+01
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p 8 1.00
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0.3997000000E+03 0.4475410000E-02
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0.9419000000E+02 0.3417080000E-01
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0.2975000000E+02 0.1442500000E+00
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0.1077000000E+02 0.3539280000E+00
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0.4119000000E+01 0.4590850000E+00
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0.1625000000E+01 0.2063830000E+00
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0.4726000000E+00 0.1021410000E-01
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0.1407000000E+00 -0.6031220000E-04
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p 8 1.00
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0.3997000000E+03 -0.1162510000E-02
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0.9419000000E+02 -0.8656640000E-02
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0.2975000000E+02 -0.3908860000E-01
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0.1077000000E+02 -0.9346250000E-01
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0.4119000000E+01 -0.1479940000E+00
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0.1625000000E+01 0.3019040000E-01
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0.4726000000E+00 0.5615730000E+00
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0.1407000000E+00 0.5347760000E+00
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p 1 1.00
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0.1407000000E+00 0.1000000000E+01
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d 1 1.00
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0.4790000000E+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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|
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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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||
|
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0.7270000000E+00 0.1000000000E+01
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|
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|
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8 0
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|
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s 4 1.00
|
||
|
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0.1301000000E+02 0.1968500000E-01
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|
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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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|
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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= -90.2370793601620
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.1184846915E-04
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2 0.1403475693E-03
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3 -0.4895069108E-03
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4 0.6170226944E-07
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5 -0.1030039151E-03
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6 0.1228744598E-03
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7 -0.1976404553E-08
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8 0.2450696213E-03
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9 -0.2564177066E-03
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10 -0.5255060725E-04
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11 0.2114387064E-04
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12 0.3140659433E-04
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13 -0.6048011534E-08
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14 0.6164840506E-08
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15 -0.8268641135E-04
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16 0.1305473179E-04
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|
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17 0.1394056055E-03
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18 -0.4892870695E-03
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19 0.6142393905E-07
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|
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20 0.1029712255E-03
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21 0.1230622873E-03
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22 -0.2072299790E-08
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23 -0.2451689883E-03
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24 -0.2561519759E-03
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25 -0.5257354212E-04
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26 0.2119576217E-04
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27 0.3137763772E-04
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28 0.5790264864E-08
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29 0.6157529632E-08
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30 0.8273245823E-04
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