10150 lines
285 KiB
Plaintext
10150 lines
285 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.1214569512 0.3316701440
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C 2 6 0.0000000000 -1.1214569512 0.3316701440
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C 3 6 0.0000000000 0.7121078016 -0.9816603511
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C 4 6 0.0000000000 -0.7121078016 -0.9816603511
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N 5 7 0.0000000000 0.0000000000 1.1162168108
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H 6 1 0.0000000000 0.0000000000 2.1180708634
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H 7 1 0.0000000000 2.1042649124 0.7664084755
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H 8 1 0.0000000000 -2.1042649124 0.7664084755
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H 9 1 0.0000000000 1.3585385384 -1.8406754933
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H 10 1 0.0000000000 -1.3585385384 -1.8406754933
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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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|
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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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|
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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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|
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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|
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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|
|
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5 0
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|
s 9 1.00
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|
0.9046000000E+04 0.7000000000E-03
|
|
0.1357000000E+04 0.5389000000E-02
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|
0.3093000000E+03 0.2740600000E-01
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|
0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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|
0.1021000000E+02 0.4485400000E+00
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|
0.3838000000E+01 0.2782380000E+00
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|
0.7466000000E+00 0.1544000000E-01
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|
0.2248000000E+00 -0.2864000000E-02
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|
|
s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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|
0.1357000000E+04 -0.1208000000E-02
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|
0.3093000000E+03 -0.5992000000E-02
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|
0.8773000000E+02 -0.2454400000E-01
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|
0.2856000000E+02 -0.6745900000E-01
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|
0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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|
0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+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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|
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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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|
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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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|
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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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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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|
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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|
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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= -15.7223948180948
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.9518130279E-04
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2 0.1527984155E-03
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3 0.2962133747E-02
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4 0.5315195507E-15
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5 -0.1538842957E-03
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6 0.1821586629E-03
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7 -0.4051986219E-15
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8 -0.2079909266E-02
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9 -0.2086551514E-04
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10 0.5415913241E-04
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11 -0.9517146437E-04
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12 0.4101228112E-04
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13 -0.1319666032E-14
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14 -0.9074756623E-15
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15 0.2473984546E-03
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16 0.9518130279E-04
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17 0.1527984155E-03
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18 0.2962133747E-02
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19 -0.7249652298E-15
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20 0.1538842957E-03
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21 0.1821586629E-03
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22 0.2831515042E-15
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23 0.2079909266E-02
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24 -0.2086551514E-04
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25 0.5415913241E-04
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26 -0.9517146437E-04
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27 0.4101228112E-04
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28 -0.1364344426E-14
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29 0.1431680992E-15
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30 -0.2473984546E-03
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31 -0.3428307092E-04
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32 -0.1070938654E-03
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33 -0.7035229475E-03
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34 -0.4432506079E-15
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35 -0.1169407100E-03
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36 -0.1955133531E-03
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37 0.5753846811E-15
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38 0.5505383852E-03
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39 -0.6423138380E-03
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40 -0.8611391035E-04
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41 0.6524007389E-04
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42 0.2087383645E-04
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43 -0.9892409839E-16
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44 -0.1914867660E-14
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45 -0.7039181163E-04
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46 -0.3428307092E-04
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47 -0.1070938654E-03
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48 -0.7035229474E-03
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49 -0.1199332117E-15
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50 0.1169407100E-03
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51 -0.1955133531E-03
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52 -0.3152369941E-15
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53 -0.5505383852E-03
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54 -0.6423138380E-03
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55 -0.8611391035E-04
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56 0.6524007389E-04
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57 0.2087383645E-04
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58 0.3083009736E-15
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59 0.1922212991E-14
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60 0.7039181163E-04
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61 0.1001348369E+01
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62 0.6847380479E-02
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63 -0.9751777942E-02
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64 0.1449471915E-15
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65 -0.2011115055E-15
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66 0.5744244420E-04
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67 0.2771012404E-15
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68 -0.5925050323E-15
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69 0.2352606519E-02
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70 -0.1877291168E-03
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71 -0.1954553165E-03
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72 0.3831599855E-03
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73 -0.5581908700E-15
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74 -0.1033372857E-15
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75 -0.9008364245E-16
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76 -0.9908829302E-03
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77 0.4820931544E-03
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78 -0.3326826785E-15
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79 0.3141204188E-15
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80 0.7246001774E-03
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81 -0.6823364182E-04
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82 0.5621368440E-03
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83 0.1174577567E-14
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84 0.1208986720E-03
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85 -0.1169033901E-03
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86 -0.6823364182E-04
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87 0.5621368440E-03
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88 -0.9416810525E-15
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89 -0.1208986720E-03
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90 -0.1169033901E-03
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91 -0.2655095263E-03
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92 -0.1309664582E-03
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93 -0.1164341511E-14
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94 0.1753342453E-04
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95 -0.1716100751E-04
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96 -0.2655095263E-03
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97 -0.1309664582E-03
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98 0.1373514847E-14
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99 -0.1753342453E-04
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100 -0.1716100751E-04
|
|
Sym= 1
|
|
Ene= -11.3476733671778
|
|
Spin= Alpha
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|
Occup= 2.00000000000000
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1 0.7080667788E+00
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2 0.6129900122E-02
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3 -0.6588358388E-02
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4 -0.1204993846E-14
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5 -0.5420711921E-03
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6 0.8490832604E-03
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7 0.2022664443E-14
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8 0.8515536290E-03
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9 0.1880194487E-02
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10 -0.4978872264E-03
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11 0.4166904931E-03
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12 0.8118779673E-04
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13 0.4730787866E-15
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14 -0.1114476740E-14
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15 0.2781521760E-03
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16 -0.7080667788E+00
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17 -0.6129900122E-02
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18 0.6588358388E-02
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19 -0.9823147613E-15
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20 -0.5420711921E-03
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21 -0.8490832604E-03
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22 -0.5580459083E-16
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23 0.8515536290E-03
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24 -0.1880194487E-02
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25 0.4978872264E-03
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26 -0.4166904931E-03
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27 -0.8118779673E-04
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28 0.5378834962E-15
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29 0.8266733383E-15
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30 0.2781521760E-03
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31 0.1049623358E-01
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32 -0.4499139811E-03
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33 0.2128022732E-02
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34 0.1320688584E-14
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35 0.2026396514E-04
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36 -0.6214438872E-04
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37 -0.3299435990E-14
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38 0.1337658802E-02
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39 0.1797894606E-02
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40 0.2609665602E-03
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41 -0.6391489946E-04
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43 0.1705955544E-17
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47 0.4499139811E-03
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48 -0.2128022732E-02
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49 0.1581181836E-16
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52 0.1674718430E-14
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58 -0.2543255819E-15
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59 -0.3978566075E-15
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60 0.3730972184E-03
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