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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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-4.175218519970
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#
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# The current gradient in Eh/bohr
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#
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0.000000009773
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0.000000207326
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0.000000451564
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0.000099433721
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-0.000000459326
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0.000000273611
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-0.000032618166
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-0.000065629718
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0.000066668309
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-0.000033396983
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-0.000024690189
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-0.000090646633
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-0.000033428344
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0.000090571907
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0.000023253149
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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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