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46 lines
1.0 KiB
46 lines
1.0 KiB
# |
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# Number of atoms |
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# |
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8 |
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# |
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# The current total energy in Eh |
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# |
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-14.097128392560 |
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# |
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# The current gradient in Eh/bohr |
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# |
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-0.000272036323 |
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0.000402617899 |
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-0.000244715406 |
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0.000139642909 |
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-0.000206679934 |
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0.000125606780 |
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-0.000009347899 |
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-0.000222024078 |
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0.000134789753 |
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0.000229724559 |
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-0.000103957646 |
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0.000063315900 |
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0.000012660989 |
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0.000087321167 |
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-0.000053009528 |
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-0.000037090178 |
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-0.000012623913 |
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0.000007731580 |
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-0.000094845978 |
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0.000034284075 |
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-0.000020863306 |
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0.000031291920 |
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0.000021062431 |
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-0.000012855774 |
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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 1.9315514 0.1325507 0.1280453 |
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8 0.7887842 1.8241781 -0.8996505 |
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7 0.7520129 -1.8277299 1.3189632 |
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7 4.5077090 0.0254276 0.1931099 |
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1 -1.1432841 -1.8439334 1.3288039 |
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1 1.6883495 -3.2346637 2.1736888 |
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1 5.4717772 1.4201240 -0.6541824 |
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1 5.4652006 -1.3710499 1.0415233
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