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35 lines
738 B
35 lines
738 B
2 years ago
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#
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# Number of atoms
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5
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#
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# The current total energy in Eh
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#
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-4.175218519980
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#
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# The current gradient in Eh/bohr
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#
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0.000000045326
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0.000000167733
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0.000000029765
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-0.000003309957
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-0.000000249790
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0.000000129141
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0.000001317460
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0.000002127091
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-0.000002151036
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0.000001016219
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0.000001006359
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0.000002966352
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0.000000930952
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-0.000003051392
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-0.000000974223
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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 2.0184922 0.1320357 0.0411923
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1 4.0634786 0.1320373 0.0411913
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1 1.3368371 -1.2210494 1.4146831
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1 1.3368281 -0.3808997 -1.8173559
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1 1.3368243 1.9980519 0.5262503
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