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May 17, 2011 19:55
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| -------------- | |
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| -------------- | |
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| -------------- | |
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| -------------- | |
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| -------------- | |
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| -------------- | |
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| alternative | |
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| -------------- | |
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| -425.03262886260802 -1.10398246988552273E-006 | |
| -25658.417913129575 -2.42771820921916515E-005 | |
| alternative | |
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| -------------- | |
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| -425.03262886259489 -1.10396933905576589E-006 | |
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| alternative | |
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| -------------- | |
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| -------------- | |
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| 9991.5942179633876 4.06016879423987120E-005 | |
| -60876.210695407077 -8.03406364866532385E-005 | |
| -425.03262886257704 -1.10395149022224359E-006 | |
| -25658.417913129746 -2.42773530771955848E-005 | |
| alternative | |
| -15806.105668448407 1.59631290443940088E-005 | |
| -9991.5942179633876 -4.06016879423987120E-005 | |
| -425.03262886257704 -1.10395149022224359E-006 | |
| 564.31460214653737 1.46731179029302439E-006 | |
| -25658.417913127832 -2.42751993937417865E-005 | |
| -------------- | |
| ENERGY: | |
| -15806.105668448961 1.59625742526259273E-005 | |
| 41457.336861629621 6.07113179285079241E-007 | |
| 9991.5942179658450 4.06041453970829025E-005 | |
| -60876.210695413007 -8.03465663921087980E-005 | |
| -425.03262886264457 -1.10401902020385023E-006 | |
| -25658.417913129146 -2.42767528106924146E-005 | |
| alternative | |
| -15806.105668448961 1.59625742526259273E-005 | |
| -9991.5942179658450 -4.06041453970829025E-005 | |
| -425.03262886264457 -1.10401902020385023E-006 | |
| 564.31460214662741 1.46740183026849991E-006 | |
| -25658.417913130823 -2.42781898123212159E-005 | |
| -------------- | |
| ENERGY: | |
| -15806.105668448374 1.59631617862032726E-005 | |
| 41457.336861625401 6.02893123868852854E-007 | |
| 9991.5942179628200 4.06011204177048057E-005 | |
| -60876.210695406844 -8.03404036560095847E-005 | |
| -425.03262886256260 -1.10393705199385295E-006 | |
| -25658.417913129557 -2.42771639022976160E-005 | |
| alternative | |
| -15806.105668448374 1.59631617862032726E-005 | |
| -9991.5942179628200 -4.06011204177048057E-005 | |
| -425.03262886256260 -1.10393705199385295E-006 | |
| 564.31460214651713 1.46729155403590994E-006 | |
| -25658.417913127239 -2.42746064031962305E-005 | |
| -------------- | |
| ENERGY: | |
| -15806.105668449185 1.59623505169292912E-005 | |
| 41457.336861629636 6.07127731200307608E-007 | |
| 9991.5942179658359 4.06041363021358848E-005 | |
| -60876.210695412927 -8.03464863565750420E-005 | |
| -425.03262886264224 -1.10401668962367694E-006 | |
| -25658.417913129280 -2.42768874159082770E-005 | |
| alternative | |
| -15806.105668449185 1.59623505169292912E-005 | |
| -9991.5942179658359 -4.06041363021358848E-005 | |
| -425.03262886264224 -1.10401668962367694E-006 | |
| 564.31460214662263 1.46739705542131560E-006 | |
| -25658.417913131041 -2.42784080910496414E-005 | |
| -------------- | |
| ENERGY: | |
| -15806.105668448854 1.59626815730007365E-005 | |
| 41457.336861626733 6.04224624112248421E-007 | |
| 9991.5942179639005 4.06022008974105120E-005 | |
| -60876.210695408779 -8.03423390607349575E-005 | |
| -425.03262886258887 -1.10396331365336664E-006 | |
| -25658.417913129590 -2.42771966441068798E-005 | |
| alternative | |
| -15806.105668448854 1.59626815730007365E-005 | |
| -9991.5942179639005 -4.06022008974105120E-005 | |
| -425.03262886258887 -1.10396331365336664E-006 | |
| 564.31460214655192 1.46732634220825275E-006 | |
| -25658.417913128789 -2.42761561821680516E-005 | |
| -------------- | |
| ENERGY: | |
| -15806.105668448854 1.59626815730007365E-005 | |
| 41457.336861628384 6.05876266490668058E-007 | |
| 9991.5942179647936 4.06030940212076530E-005 | |
| -60876.210695411159 -8.03447182988747954E-005 | |
| -425.03262886261564 -1.10399008690365008E-006 | |
| -25658.417913129451 -2.42770584009122103E-005 | |
| alternative | |
| -15806.105668448854 1.59626815730007365E-005 | |
| -9991.5942179647936 -4.06030940212076530E-005 | |
| -425.03262886261564 -1.10399008690365008E-006 | |
| 564.31460214658887 1.46736329043051228E-006 | |
| -25658.417913129677 -2.42770438489969820E-005 | |
| -------------- | |
| Z= 92 | |
| E_band_nist: -15806.105684409999 | |
| E_band : -15806.105668448854 | |
| E_band error 1: 1.59611445269547403E-005 | |
| E_band error 2: 1.59611505553269861E-005 | |
| E_band abs err: 2.44006091571213890E-005 | |
| E_band interference ratio: 1.5287500153914506 | |
| E_tot= -25658.41791313 E_tot_nist= -25658.41788885 error: 2.43E-05 | |
| state E E_nist error occupancy | |
| 1s -3689.35513951 -3689.35513984 -3.31E-07 2.000 | |
| 2s -639.77872814 -639.77872809 5.87E-08 2.000 | |
| 2p -619.10854963 -619.10855018 -5.53E-07 6.000 | |
| 3s -161.11807365 -161.11807321 4.41E-07 2.000 | |
| 3p -150.97898005 -150.97898016 -1.08E-07 6.000 | |
| 3d -131.97735769 -131.97735828 -5.97E-07 10.000 | |
| 4s -40.52808470 -40.52808425 4.52E-07 2.000 | |
| 4p -35.85332094 -35.85332083 1.07E-07 6.000 | |
| 4d -27.12321204 -27.12321230 -2.62E-07 10.000 | |
| 4f -15.02745964 -15.02746007 -4.34E-07 14.000 | |
| 5s -8.82408966 -8.82408940 2.62E-07 2.000 | |
| 5p -7.01809230 -7.01809220 9.96E-08 6.000 | |
| 5d -3.86617507 -3.86617514 -6.55E-08 10.000 | |
| 5f -0.36654327 -0.36654335 -7.82E-08 3.000 | |
| 6s -1.32597642 -1.32597632 9.84E-08 2.000 | |
| 6p -0.82253802 -0.82253797 4.52E-08 6.000 | |
| 6d -0.14319020 -0.14319018 1.40E-08 1.000 | |
| 7s -0.13094790 -0.13094786 3.60E-08 2.000 |
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