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43 lines
962 B
43 lines
962 B
2 years ago
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#
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# Number of atoms
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7
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#
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# The current total energy in Eh
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#
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-575.529150414660
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#
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# The current gradient in Eh/bohr
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#
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-0.001765854000
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-0.001114263223
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0.002767501888
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-0.000609615883
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0.000157873830
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-0.000065614706
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0.006021986511
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0.001498035489
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0.000387360900
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-0.002411296411
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0.001748929339
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-0.001757624591
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-0.000451480383
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-0.001450099861
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-0.000899712749
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0.000395390082
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0.000742534137
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-0.000950803006
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-0.001204513667
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-0.001603373215
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0.000416384607
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#
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# The atomic numbers and current coordinates in Bohr
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#
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6 -6.0765024 2.0048026 -0.1440129
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17 -9.7285432 2.4756010 -0.1825225
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8 -1.2228722 2.7902323 0.1706246
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1 -5.0063025 3.7822956 -0.0177036
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1 -5.6697959 0.7728272 1.4592995
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1 -5.6692488 1.0583852 -1.9383996
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1 -1.2600672 2.5121353 -1.6516742
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