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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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= -20.7538847508982
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.1499552802E-03
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2 -0.5685885077E-03
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3 -0.2195898361E-02
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4 0.1671589689E-15
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5 0.3416849993E-03
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6 0.3088917314E-03
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7 -0.8135790289E-16
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8 0.1423169716E-02
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9 -0.4106740119E-03
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10 0.1035980741E-03
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11 -0.5126936014E-04
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12 -0.5232871398E-04
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13 0.1387337701E-15
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14 0.9132526641E-16
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15 0.3428271003E-03
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16 -0.1499554722E-03
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17 -0.5685892425E-03
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18 -0.2195896083E-02
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19 0.2439861370E-16
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20 -0.3416854342E-03
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21 0.3088922216E-03
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22 0.8258570388E-16
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23 -0.1423162962E-02
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24 -0.4106746172E-03
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25 0.1035980079E-03
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26 -0.5126891929E-04
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27 -0.5232908856E-04
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28 0.2497789202E-15
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29 -0.6199382243E-16
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30 -0.3428274030E-03
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31 0.2982361812E-04
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32 0.1406967235E-03
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33 0.9068528299E-03
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34 0.1216620384E-15
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35 0.7701096333E-04
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36 -0.2852708399E-03
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37 0.2232582853E-15
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38 -0.5179342880E-03
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39 -0.7724893492E-03
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40 0.2705561322E-04
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41 -0.1119652395E-03
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42 0.8490909356E-04
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43 -0.4041089503E-15
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44 0.3440044150E-15
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45 -0.1255249698E-04
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46 0.2982307620E-04
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47 0.1406941830E-03
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48 0.9068529713E-03
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49 -0.3772416469E-15
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50 -0.7701088325E-04
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51 -0.2852700351E-03
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52 -0.1323592965E-15
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53 0.5179308041E-03
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54 -0.7724899700E-03
|
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55 0.2705578216E-04
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56 -0.1119652606E-03
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57 0.8490894568E-04
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58 -0.4711446057E-15
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59 -0.2385597449E-15
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60 0.1255258710E-04
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61 -0.1000899882E+01
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62 -0.4098728628E-02
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63 0.6484803922E-02
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64 0.1612351547E-15
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65 -0.6930114903E-09
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66 -0.2230285127E-02
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67 -0.2779199565E-15
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68 0.1665684147E-08
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69 0.2973303581E-02
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70 -0.7158929467E-04
|
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71 0.7089809081E-04
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72 0.6912038629E-06
|
|
73 0.1292005818E-15
|
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74 0.1816142957E-15
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75 0.1394904309E-10
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76 0.3493943632E-03
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77 -0.5099798818E-03
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78 -0.6334522111E-17
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79 -0.2288325152E-03
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80 -0.4767217100E-04
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81 0.3493972620E-03
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82 -0.5099795722E-03
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83 0.1965031928E-15
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84 0.2288322503E-03
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85 -0.4767220837E-04
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86 0.1859823506E-03
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87 0.2500219268E-03
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|
88 -0.5859386469E-15
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89 0.1070166040E-04
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|
90 -0.9592061519E-05
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91 0.1859816566E-03
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|
92 0.2500216442E-03
|
|
93 0.5919105479E-15
|
|
94 -0.1070172478E-04
|
|
95 -0.9592134495E-05
|
|
Sym= 1
|
|
Ene= -11.3917727524015
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.7080730633E+00
|
|
2 0.5923819539E-02
|
|
3 -0.7804062429E-02
|
|
4 -0.1239428978E-14
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5 -0.7963749525E-03
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6 -0.9505570535E-03
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7 0.1788450263E-14
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8 0.1751215084E-02
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9 -0.2045079018E-02
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10 -0.4681367601E-03
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11 0.2983326214E-03
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12 0.1698022064E-03
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13 -0.1923834005E-16
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14 0.1019844772E-14
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15 -0.3539447202E-03
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16 -0.7080730634E+00
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17 -0.5923820245E-02
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18 0.7804059305E-02
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19 0.1640357019E-14
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20 -0.7963751633E-03
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21 0.9505578693E-03
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22 -0.1648838005E-14
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23 0.1751210100E-02
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24 0.2045075004E-02
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25 0.4681372411E-03
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26 -0.2983331279E-03
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27 -0.1698021809E-03
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28 -0.4193250579E-15
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29 -0.1194941491E-14
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30 -0.3539449791E-03
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31 0.8816871320E-02
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32 -0.7254637164E-03
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33 0.3804107432E-02
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34 0.1216593063E-14
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35 0.4012602094E-04
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36 0.6549955509E-04
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37 -0.1448514035E-14
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38 0.7557827380E-03
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39 -0.2410361354E-02
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40 0.2171013403E-03
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41 -0.7070740595E-04
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42 -0.1463939344E-03
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43 -0.2558248534E-15
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44 -0.2019027890E-15
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45 -0.4206634071E-03
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46 -0.8816871835E-02
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47 0.7254615318E-03
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48 -0.3804101850E-02
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49 -0.1146709922E-14
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50 0.4012553546E-04
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|
51 -0.6549974406E-04
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|
52 0.1334077100E-14
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|
53 0.7557854880E-03
|
|
54 0.2410357397E-02
|
|
55 -0.2171011416E-03
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56 0.7070699280E-04
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|
57 0.1463941488E-03
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|
58 0.7606388848E-16
|
|
59 0.5323789002E-15
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60 -0.4206636261E-03
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61 0.3533403977E-10
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62 0.4446001684E-09
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63 0.9603115369E-09
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64 -0.1025231008E-15
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65 0.5715015506E-03
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66 -0.1345803633E-09
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67 -0.5132822021E-16
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68 -0.1641784256E-02
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69 0.1169297032E-08
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70 -0.5213616685E-11
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71 0.2304241262E-10
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72 -0.1782879594E-10
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73 0.9198753476E-15
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74 0.2516302929E-17
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75 -0.2578395666E-03
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76 -0.1125010136E-02
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77 0.6058354381E-03
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