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 0.0000000000 1.0920409991 -0.3177775530
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C 2 6 0.0000000000 -1.0920409991 -0.3177775530
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C 3 6 0.0000000000 0.7162338819 0.9860499214
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C 4 6 0.0000000000 -0.7162338819 0.9860499214
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O 5 8 0.0000000000 0.0000000000 -1.1321500220
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H 6 1 0.0000000000 2.0444090281 -0.8136930789
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H 7 1 0.0000000000 -2.0444090281 -0.8136930789
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H 8 1 0.0000000000 1.3714622693 1.8371343431
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H 9 1 0.0000000000 -1.3714622693 1.8371343431
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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 9 1.00
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0.1172000000E+05 0.7100000000E-03
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0.1759000000E+04 0.5470000000E-02
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0.4008000000E+03 0.2783700000E-01
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0.1137000000E+03 0.1048000000E+00
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0.3703000000E+02 0.2830620000E+00
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0.1327000000E+02 0.4487190000E+00
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0.5025000000E+01 0.2709520000E+00
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0.1013000000E+01 0.1545800000E-01
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0.3023000000E+00 -0.2585000000E-02
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s 9 1.00
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0.1172000000E+05 -0.1600000000E-03
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0.1759000000E+04 -0.1263000000E-02
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0.4008000000E+03 -0.6267000000E-02
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0.1137000000E+03 -0.2571600000E-01
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0.3703000000E+02 -0.7092400000E-01
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0.1327000000E+02 -0.1654110000E+00
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0.5025000000E+01 -0.1169550000E+00
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0.1013000000E+01 0.5573680000E+00
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0.3023000000E+00 0.5727590000E+00
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s 1 1.00
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0.3023000000E+00 0.1000000000E+01
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p 4 1.00
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0.1770000000E+02 0.4301800000E-01
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0.3854000000E+01 0.2289130000E+00
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0.1046000000E+01 0.5087280000E+00
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0.2753000000E+00 0.4605310000E+00
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p 1 1.00
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0.2753000000E+00 0.1000000000E+01
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d 1 1.00
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0.1185000000E+01 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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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= -20.7367760766837
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.2538961119E-03
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2 -0.2597104364E-03
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3 -0.2807217750E-02
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4 0.1728066546E-09
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5 -0.3922299416E-03
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6 -0.5280661227E-03
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7 -0.1133199631E-09
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8 0.1602967899E-02
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9 -0.3660591450E-03
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10 0.3680334947E-04
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11 -0.9725774209E-04
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12 0.6045437913E-04
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13 0.2059719568E-10
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14 0.1467148360E-10
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15 0.7420933012E-03
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16 -0.2771554070E-03
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17 -0.2571185598E-03
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18 -0.2806959249E-02
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19 0.4838198329E-10
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20 0.3911403884E-03
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21 -0.5092296838E-03
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22 -0.9608226478E-11
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23 -0.1603614263E-02
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24 -0.3702555203E-03
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25 0.3703640510E-04
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26 -0.9703922951E-04
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27 0.6000281203E-04
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28 -0.6148213430E-10
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29 0.9295276679E-10
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30 -0.7406985081E-03
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31 0.5877308373E-04
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32 0.1360501192E-03
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33 0.1424276995E-02
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34 0.5559399132E-09
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35 0.1929539812E-03
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36 -0.2457964140E-03
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37 0.6889888826E-10
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38 -0.3584786429E-03
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39 -0.9393259235E-03
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40 0.3034240844E-04
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41 -0.1487073210E-03
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42 0.1183645949E-03
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43 -0.2137907344E-10
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44 -0.2810748300E-10
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45 -0.9877744883E-05
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46 0.5895413622E-04
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47 0.1419619498E-03
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48 0.1420542902E-02
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49 0.5070110575E-09
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50 -0.1928089082E-03
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51 -0.2622135569E-03
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52 -0.9367778250E-10
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53 0.3610849391E-03
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54 -0.9330971370E-03
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55 0.2980122045E-04
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56 -0.1496384123E-03
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57 0.1198368742E-03
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58 -0.1780272408E-10
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59 -0.1215311993E-10
|
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60 0.1010119367E-04
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61 -0.1000867793E+01
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62 0.1106898328E-01
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63 0.6387584432E-02
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64 -0.1122356334E-08
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65 0.1083381700E-04
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66 -0.7247801626E-02
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67 0.4489462775E-09
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68 -0.1332744712E-05
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69 0.2518959594E-02
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70 -0.7038021375E-04
|
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71 0.1740677138E-03
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72 -0.1036874999E-03
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73 -0.6703307279E-10
|
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74 0.3756055667E-10
|
|
75 0.3057252638E-06
|
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76 -0.4176253748E-04
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77 -0.3718784189E-03
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78 0.5134226725E-10
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79 -0.2855987460E-03
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80 -0.2384575557E-04
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81 -0.4346112337E-04
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82 -0.3710028810E-03
|
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83 0.5115172021E-11
|
|
84 0.2858014311E-03
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85 -0.2381703927E-04
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86 0.1387216917E-03
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87 0.1967928312E-03
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|
88 -0.4252768703E-11
|
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89 0.2457259002E-04
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|
90 -0.1458373517E-04
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|
91 0.1275855880E-03
|
|
92 0.2005544107E-03
|
|
93 0.1109139466E-10
|
|
94 -0.2532517790E-04
|
|
95 -0.1448136097E-04
|
|
Sym= 1
|
|
Ene= -11.3711971562146
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 0.1636489409E-03
|
|
2 0.2254886248E-03
|
|
3 -0.3746030649E-02
|
|
4 0.3191740576E-09
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|
5 0.3771846114E-03
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6 0.1866677764E-03
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7 0.1470163463E-09
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8 0.2394609501E-02
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9 -0.2579404052E-02
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10 0.1406309967E-03
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11 -0.1514203051E-03
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12 0.1078785817E-04
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13 0.2242084508E-10
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14 0.5104413100E-10
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15 -0.1551776016E-03
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16 -0.1001630022E+01
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17 -0.9369684679E-04
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18 0.6439313789E-02
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19 -0.1519910906E-08
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20 -0.3200660119E-02
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21 0.1614413550E-02
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22 -0.1119258703E-09
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23 0.1099985150E-02
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24 0.1129422504E-02
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25 0.6926296244E-03
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26 -0.5453421841E-03
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27 -0.1472859911E-03
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28 -0.6404669088E-09
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29 -0.2898064757E-09
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30 -0.3121539069E-03
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31 -0.1279406797E-03
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32 -0.7624424468E-03
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|
33 0.3372023086E-02
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|
34 0.1251366621E-09
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|
35 0.4449997245E-03
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36 0.1945007799E-04
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37 0.1951594989E-09
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38 0.6496216616E-04
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39 -0.2133317072E-02
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40 -0.3597360074E-04
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41 -0.2297690791E-04
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42 0.5896108526E-04
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43 0.1813911488E-10
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44 0.7372554996E-10
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|
45 -0.6019198026E-04
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46 0.2963145594E-03
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47 0.2649359378E-02
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48 -0.3745494627E-02
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49 -0.1230811265E-08
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|
50 -0.1240162481E-02
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|
51 -0.3106304675E-02
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|
52 -0.6950366561E-10
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|
53 0.1356827996E-02
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|
54 0.2400500494E-02
|
|
55 -0.4384692962E-03
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|
56 -0.9305217750E-04
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|
57 0.5315320507E-03
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58 -0.5654217949E-10
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59 -0.1674853151E-10
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60 -0.2671663623E-03
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61 -0.3855872365E-03
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62 -0.2359703802E-02
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63 0.2938288070E-02
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|
64 -0.1066742582E-08
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65 -0.1054788523E-02
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66 0.1288297953E-02
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67 0.2446557162E-10
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68 -0.9417993005E-03
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69 0.1500945427E-02
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70 -0.3619083000E-03
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71 0.1974747945E-03
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72 0.1644335057E-03
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73 0.8546887062E-10
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74 0.5608387849E-10
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75 -0.3097838359E-03
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76 -0.3819923190E-03
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77 -0.1001265167E-02
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