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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|
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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= -11.3076051086678
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Spin= Alpha
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Occup= 1.99999999999999
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1 -0.9973281560E+00
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2 -0.1089066791E-01
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3 0.1526330726E-01
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4 -0.3463069954E-11
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5 0.7143729879E-13
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6 0.2095299790E-03
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7 -0.7772641862E-11
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8 0.2394952272E-11
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9 0.1542760550E-02
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10 -0.2726240266E-03
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11 0.3868990951E-03
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12 -0.1142749084E-03
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13 0.1268686400E-15
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14 0.3560601521E-11
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15 0.3013843230E-12
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16 -0.6742825189E-01
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17 -0.4239292944E-03
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18 -0.2190672303E-02
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19 0.3210742006E-13
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20 0.1293149143E-03
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21 0.1806914012E-03
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22 0.1596129993E-11
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23 0.1153855393E-02
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24 0.9807123025E-03
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25 -0.9100517328E-04
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26 0.1831524128E-03
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27 -0.9214723948E-04
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28 -0.4599714138E-13
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29 -0.2897606009E-12
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30 0.2266306347E-03
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31 -0.6742825189E-01
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32 -0.4239292987E-03
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33 -0.2190672304E-02
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34 0.3220739890E-13
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35 -0.1293149122E-03
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36 0.1806914004E-03
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37 0.1595959701E-11
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38 -0.1153855398E-02
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39 0.9807123001E-03
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40 -0.9100517331E-04
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41 0.1831524119E-03
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42 -0.9214723856E-04
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43 0.4635987078E-13
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44 -0.2896262469E-12
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45 -0.2266306366E-03
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46 -0.1266510460E-01
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47 0.4504270446E-03
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48 -0.7351447342E-03
|
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49 0.2823895918E-14
|
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50 0.3305435463E-04
|
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51 -0.1526453022E-03
|
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52 -0.2015094284E-12
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53 -0.1843080481E-03
|
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54 0.3426059623E-03
|
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55 0.7782537054E-04
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56 -0.3149601068E-04
|
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57 -0.4632968689E-04
|
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58 -0.1781072334E-12
|
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59 -0.1892794497E-12
|
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60 -0.5346760622E-04
|
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61 -0.1266510460E-01
|
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62 0.4504270396E-03
|
|
63 -0.7351447092E-03
|
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64 0.2601389688E-14
|
|
65 -0.3305435428E-04
|
|
66 -0.1526453027E-03
|
|
67 -0.2012142026E-12
|
|
68 0.1843080659E-03
|
|
69 0.3426059530E-03
|
|
70 0.7782536962E-04
|
|
71 -0.3149601074E-04
|
|
72 -0.4632968591E-04
|
|
73 0.1778495402E-12
|
|
74 -0.1888813985E-12
|
|
75 0.5346760665E-04
|
|
76 -0.1928846514E-03
|
|
77 -0.1127823422E-02
|
|
78 -0.4430951384E-03
|
|
79 -0.5344085518E-12
|
|
80 0.1783415137E-03
|
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81 -0.1928846626E-03
|
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82 -0.1127823429E-02
|
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83 0.4430951339E-03
|
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84 -0.5350377738E-12
|
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85 0.1783415088E-03
|
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86 0.1672818450E-03
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|
87 -0.2632802509E-03
|
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88 -0.3262895468E-12
|
|
89 -0.5646590392E-04
|
|
90 -0.1356628837E-03
|
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91 0.1672818460E-03
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|
92 -0.2632802511E-03
|
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93 -0.3259716575E-12
|
|
94 0.5646590642E-04
|
|
95 -0.1356628830E-03
|
|
96 0.1130246396E-03
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|
97 -0.2083742625E-03
|
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98 0.1856739232E-12
|
|
99 0.7732374288E-06
|
|
100 -0.1085695915E-04
|
|
101 0.1130246409E-03
|
|
102 -0.2083742540E-03
|
|
103 0.1851558324E-12
|
|
104 -0.7732384007E-06
|
|
105 -0.1085696129E-04
|
|
Sym= 1
|
|
Ene= -11.2942195878478
|
|
Spin= Alpha
|
|
Occup= 1.99999999999999
|
|
1 -0.4929148193E-01
|
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2 -0.7268032606E-03
|
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3 0.1823166943E-02
|
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4 0.3959478196E-13
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5 -0.1717808130E-13
|
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6 0.1960783380E-04
|
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7 0.4576616190E-12
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8 -0.9437106158E-12
|
|
9 0.7239689548E-03
|
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10 0.7034348785E-04
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11 -0.9246134144E-04
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12 0.2211758265E-04
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13 -0.3735482435E-15
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14 -0.6360293785E-13
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15 -0.1401920011E-12
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16 0.2358204889E+00
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17 0.1415716606E-02
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18 -0.6441686531E-03
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19 -0.2260131646E-13
|
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20 0.6179995320E-04
|
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21 -0.7551234244E-04
|
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22 -0.2853307488E-13
|
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23 -0.3363005950E-04
|
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24 0.9729218933E-03
|
|
25 0.2586748036E-04
|
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26 -0.7394355175E-04
|
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27 0.4807607139E-04
|
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28 0.6747471514E-14
|
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29 0.3595735382E-13
|
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30 0.1889614307E-04
|
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31 0.2358204889E+00
|
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32 0.1415716608E-02
|
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33 -0.6441686518E-03
|
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34 -0.2306878676E-13
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35 -0.6179995411E-04
|
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36 -0.7551234213E-04
|
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37 -0.2725260053E-13
|
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38 0.3363006141E-04
|
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39 0.9729218945E-03
|
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40 0.2586748032E-04
|
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41 -0.7394355141E-04
|
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42 0.4807607109E-04
|
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