12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 1.2780601626
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C 2 6 0.0000000000 0.0000000000 -1.3780351598
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C 3 6 0.0000000000 1.1815075956 -0.6501969171
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C 4 6 0.0000000000 -1.1815075956 -0.6501969171
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N 5 7 0.0000000000 1.1970740567 0.6859181897
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N 6 7 0.0000000000 -1.1970740567 0.6859181897
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H 7 1 0.0000000000 0.0000000000 2.3589676909
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H 8 1 0.0000000000 0.0000000000 -2.4560224379
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H 9 1 0.0000000000 2.1439581353 -1.1448842329
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H 10 1 0.0000000000 -2.1439581353 -1.1448842329
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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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|
|
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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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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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|
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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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|
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5 0
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s 9 1.00
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|
0.9046000000E+04 0.7000000000E-03
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|
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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|
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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|
|
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6 0
|
|
s 9 1.00
|
|
0.9046000000E+04 0.7000000000E-03
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|
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
|
|
0.8773000000E+02 -0.2454400000E-01
|
|
0.2856000000E+02 -0.6745900000E-01
|
|
0.1021000000E+02 -0.1580780000E+00
|
|
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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|
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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|
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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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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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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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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= -15.6709032381650
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.2022978016E-03
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2 0.4581165343E-03
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3 0.2153196893E-02
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4 -0.2158575293E-15
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5 0.3543417360E-04
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6 -0.2878538835E-05
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7 0.2676741704E-15
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8 -0.1057844177E-02
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9 -0.1398958970E-02
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10 0.2043351114E-03
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11 -0.5115808746E-03
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12 0.3072535145E-03
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13 0.5468342812E-15
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14 0.3361177556E-15
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15 -0.4142350340E-03
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16 0.1721459227E-03
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17 0.1679373166E-03
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18 -0.2509957321E-02
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19 0.3421228201E-15
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20 0.1801197175E-03
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21 -0.1135027218E-03
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22 -0.1558836227E-14
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23 -0.9018213865E-03
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24 -0.1880948553E-02
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25 -0.2966190083E-04
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26 0.1548603670E-03
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27 -0.1251956211E-03
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28 -0.9110030642E-15
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29 -0.7250078986E-15
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30 0.1481605224E-03
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31 -0.1956025766E-03
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32 -0.8698283945E-04
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33 0.2205947700E-02
|
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34 -0.9894888341E-16
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35 0.4273668812E-04
|
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36 0.4904902030E-04
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37 0.1867572956E-14
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38 -0.7495065597E-03
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39 -0.2668361956E-03
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40 -0.4121369408E-04
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41 0.7580214146E-04
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42 -0.3459392838E-04
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43 0.1506364638E-15
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44 0.2427113937E-15
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|
45 -0.8310839839E-04
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46 -0.6088598679E-05
|
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47 0.2093007648E-03
|
|
48 0.3409082459E-02
|
|
49 0.9349629780E-16
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|
50 -0.1923033433E-04
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|
51 -0.7135349304E-04
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|
52 0.1229146505E-14
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|
53 0.1540819187E-02
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|
54 0.2220685091E-02
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|
55 0.1550625005E-03
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|
56 0.4822790103E-03
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|
57 -0.6373420608E-03
|
|
58 0.4555451108E-16
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|
59 0.6524127193E-15
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|
60 0.1269336569E-03
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|
61 0.6276090765E-04
|
|
62 0.2017315184E-03
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|
63 -0.9559243522E-03
|
|
64 0.7801526208E-15
|
|
65 0.1101021525E-03
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66 -0.2394480426E-04
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67 -0.1687946593E-14
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68 0.4092193936E-03
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69 0.6037400927E-03
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70 -0.4090948578E-04
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71 -0.1065178321E-03
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72 0.1474281566E-03
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73 -0.2389403679E-15
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74 0.7877502758E-15
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75 -0.1139354729E-03
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76 0.1001179386E+01
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|
77 0.6402248262E-02
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78 -0.1022029252E-01
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79 -0.1804409907E-15
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80 0.2746557986E-02
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81 -0.1737267522E-02
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82 -0.1249433089E-14
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83 -0.3585615983E-02
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84 0.2447691828E-02
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85 -0.3029170096E-03
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|
86 0.9544799126E-04
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87 0.2074698570E-03
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|
88 0.2739206395E-15
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|
89 -0.1076841349E-15
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|
90 0.1503942422E-03
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|
91 -0.2848413873E-03
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|
92 0.4249336392E-03
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|
93 -0.1357199730E-15
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94 0.1920993326E-03
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|
95 0.1260593502E-03
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|
96 -0.1286473805E-03
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97 -0.4858026619E-03
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|
98 -0.8964343524E-15
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99 0.8288768824E-04
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|
100 0.5932179554E-04
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|
101 -0.2378441780E-03
|
|
102 0.1274170577E-03
|
|
103 0.6298737220E-15
|
|
104 0.7520551112E-04
|
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105 0.5626854069E-05
|
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106 -0.1961625991E-03
|
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107 0.6566929056E-03
|
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108 0.1175854008E-14
|
|
109 -0.4123323138E-04
|
|
110 -0.2421781756E-03
|
|
Sym= 1
|
|
Ene= -15.6791656035903
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.2013533853E-03
|
|
2 -0.4582593251E-03
|
|
3 -0.2154235476E-02
|
|
4 0.1346639867E-14
|
|
5 0.3545334823E-04
|
|
6 0.2909715430E-05
|
|
7 -0.1287472419E-14
|
|
8 -0.1058443261E-02
|
|
9 0.1399918156E-02
|
|
10 -0.2043764316E-03
|
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11 0.5117314864E-03
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12 -0.3073628059E-03
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13 0.2571829067E-15
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|
14 -0.4287086013E-15
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15 -0.4144186943E-03
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16 0.5967926425E-04
|
|
17 -0.1656534831E-03
|
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18 0.2507584609E-02
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|
19 0.1719144484E-15
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|
20 0.1801166065E-03
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|
21 0.1135474886E-03
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22 0.8618668071E-15
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