11184 lines
314 KiB
Plaintext
11184 lines
314 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 -1.2335812293
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C 2 6 0.0000000000 1.1758799552 -0.3009493918
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C 3 6 0.0000000000 -1.1758799552 -0.3009493918
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C 4 6 0.0000000000 0.7329869631 0.9724844904
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C 5 6 0.0000000000 -0.7329869631 0.9724844904
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H 6 1 0.8791248337 0.0000000000 -1.8860633866
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H 7 1 -0.8791248337 0.0000000000 -1.8860633866
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H 8 1 0.0000000000 2.2042899697 -0.6250463053
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H 9 1 0.0000000000 -2.2042899697 -0.6250463053
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H 10 1 0.0000000000 1.3468332776 1.8592764547
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H 11 1 0.0000000000 -1.3468332776 1.8592764547
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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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0.6665000000E+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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|
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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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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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|
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10 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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11 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= -11.3075762453269
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Spin= Alpha
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Occup= 1.99999999999999
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1 -0.1002078579E+01
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2 -0.1096590022E-01
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3 0.1569038202E-01
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4 -0.3434773364E-11
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5 -0.9062367262E-10
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6 0.2032176980E-03
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7 -0.7630664969E-11
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8 -0.3843013188E-09
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9 0.1741007590E-02
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10 -0.2383174431E-03
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11 0.3769095264E-03
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12 -0.1385919079E-03
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13 0.5993147474E-16
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14 0.3526380421E-11
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15 0.2520013911E-09
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16 0.1218255039E-03
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17 0.1723721571E-03
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18 -0.3007759253E-02
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19 0.2729050747E-13
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20 0.1390807071E-03
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21 0.1721886943E-03
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22 0.1580515299E-11
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23 0.1317078519E-02
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24 0.9715816076E-03
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25 -0.1300317200E-03
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26 0.2202064968E-03
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27 -0.9017477677E-04
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28 -0.4453422858E-13
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29 -0.2805666758E-12
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30 0.1935114561E-03
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31 0.1230542038E-03
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32 0.1723828662E-03
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33 -0.3007772445E-02
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34 0.2734643516E-13
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35 -0.1390808620E-03
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36 0.1721883241E-03
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37 0.1580486206E-11
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38 -0.1317080364E-02
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39 0.9715805157E-03
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40 -0.1300323685E-03
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41 0.2202070928E-03
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42 -0.9017472427E-04
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43 0.4491389820E-13
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44 -0.2803344399E-12
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45 -0.1935108859E-03
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46 0.1360510590E-03
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47 0.4915841449E-03
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48 -0.6045374201E-03
|
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49 0.4503702399E-14
|
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50 0.3835330202E-04
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51 -0.1488383335E-03
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52 -0.2047058934E-12
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53 -0.1999323907E-03
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54 0.2308967326E-03
|
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55 0.9376558958E-04
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56 -0.3439358582E-04
|
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57 -0.5937237591E-04
|
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58 -0.1772523548E-12
|
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59 -0.1823549509E-12
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60 -0.6037240994E-04
|
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61 0.1362171446E-03
|
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62 0.4915846159E-03
|
|
63 -0.6045350406E-03
|
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64 0.4507476361E-14
|
|
65 -0.3835332325E-04
|
|
66 -0.1488381241E-03
|
|
67 -0.2049712052E-12
|
|
68 0.1999315430E-03
|
|
69 0.2308943462E-03
|
|
70 0.9376590199E-04
|
|
71 -0.3439363117E-04
|
|
72 -0.5937264304E-04
|
|
73 0.1768077437E-12
|
|
74 -0.1818449731E-12
|
|
75 0.6037279970E-04
|
|
76 -0.2243551196E-03
|
|
77 -0.1050242095E-02
|
|
78 -0.4556602856E-03
|
|
79 -0.8575245030E-10
|
|
80 0.1781927264E-03
|
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81 -0.2243551307E-03
|
|
82 -0.1050242102E-02
|
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83 0.4556602812E-03
|
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84 -0.8575313092E-10
|
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85 0.1781927215E-03
|
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86 0.8277084205E-04
|
|
87 -0.1773640684E-03
|
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88 -0.3183348960E-12
|
|
89 -0.1539998755E-04
|
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90 -0.1471385163E-03
|
|
91 0.8276926102E-04
|
|
92 -0.1773623595E-03
|
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93 -0.3180339390E-12
|
|
94 0.1539919358E-04
|
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95 -0.1471386248E-03
|
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96 0.1276142871E-03
|
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97 -0.1630818877E-03
|
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98 0.1833756143E-12
|
|
99 -0.4532549085E-05
|
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100 -0.1477449264E-04
|
|
101 0.1276147307E-03
|
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102 -0.1630815491E-03
|
|
103 0.1828306006E-12
|
|
104 0.4532650474E-05
|
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105 -0.1477461448E-04
|
|
Sym= 1
|
|
Ene= -11.2929985846386
|
|
Spin= Alpha
|
|
Occup= 1.99999999999999
|
|
1 -0.2671583913E-04
|
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2 -0.8575676877E-04
|
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3 -0.1457054938E-03
|
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4 0.4386292842E-13
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5 -0.2045826380E-04
|
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6 0.2822361954E-04
|
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7 0.1656524105E-12
|
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8 0.1335616631E-03
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9 -0.2072171498E-04
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10 -0.3366603833E-04
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11 -0.5622484000E-04
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12 0.8989061221E-04
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13 -0.3892182143E-16
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14 -0.4705880841E-13
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15 0.5872598555E-04
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16 -0.4166135060E-03
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17 -0.8254725306E-03
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18 0.3182542835E-02
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19 -0.6221142416E-14
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20 0.6778834573E-04
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21 -0.2694826219E-05
|
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22 -0.1707497063E-13
|
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23 -0.9474460435E-03
|
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24 0.1361719912E-02
|
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25 0.3505033573E-03
|
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26 -0.4031717137E-03
|
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27 0.5266941663E-04
|
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28 0.3085709693E-14
|
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29 0.9481470578E-14
|
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30 0.2351713594E-03
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31 -0.7702786816E-04
|
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32 -0.2604386758E-03
|
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33 0.5375934335E-03
|
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34 -0.4547695122E-14
|
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35 0.3053620238E-04
|
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36 -0.8008495551E-04
|
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37 -0.2005299620E-13
|
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38 0.9467561334E-04
|
|
39 0.2055467771E-03
|
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40 -0.8232531766E-04
|
|
41 0.6394084096E-04
|
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42 0.1838341641E-04
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