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26 lines
514 B
26 lines
514 B
# |
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# Number of atoms |
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# |
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3 |
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# |
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# The current total energy in Eh |
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# |
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-5.070123981300 |
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# The current gradient in Eh/bohr |
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# |
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-0.008377591894 |
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-0.009332836846 |
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-0.007297711124 |
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0.004688751138 |
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0.004388014404 |
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0.003431157867 |
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0.003688840756 |
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0.004944822442 |
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0.003866553256 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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8 1.7463773 0.0986767 -0.0997319 |
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1 3.5707559 0.1789166 -0.0369954 |
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1 1.2342827 1.4804000 0.9806980
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