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27 lines
514 B
27 lines
514 B
2 years ago
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#
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# Number of atoms
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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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#
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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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