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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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-4.175218519980 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000000032388 |
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-0.000000102541 |
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-0.000000763597 |
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-0.000003308408 |
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0.000000004450 |
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0.000000308164 |
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0.000001199332 |
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-0.000000317313 |
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-0.000002946085 |
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0.000001067030 |
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0.000002883601 |
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0.000001354652 |
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0.000001009657 |
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-0.000002468198 |
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0.000002046866 |
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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 2.0478396 -0.0884206 0.0537831 |
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1 4.0928260 -0.0884211 0.0537789 |
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1 1.3661875 0.1434694 1.9678233 |
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1 1.3661728 -1.8619691 -0.7024075 |
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1 1.3661717 1.4532399 -1.1040510
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