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34 lines
738 B
34 lines
738 B
# |
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# Number of atoms |
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# |
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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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