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74 lines
1.8 KiB
74 lines
1.8 KiB
# |
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# Number of atoms |
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# |
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15 |
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# |
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# The current total energy in Eh |
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# |
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-15.814313366050 |
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# |
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# The current gradient in Eh/bohr |
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# |
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0.000227495798 |
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-0.000049478208 |
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0.000259008811 |
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0.000082454763 |
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-0.000273081820 |
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-0.000428388240 |
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-0.000389851164 |
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-0.000263790724 |
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0.000131258810 |
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-0.000267765264 |
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0.000279977188 |
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0.000405328706 |
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0.000065519654 |
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0.000232417966 |
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-0.000346430104 |
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-0.000091428520 |
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-0.000003594258 |
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-0.000047833688 |
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0.000020375247 |
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0.000036476347 |
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-0.000092535766 |
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-0.000051248393 |
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0.000118951949 |
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0.000073438073 |
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0.000077590295 |
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0.000013581623 |
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0.000136037554 |
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0.000084963869 |
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-0.000004747271 |
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-0.000102722280 |
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0.000081476300 |
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0.000093731217 |
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0.000038224552 |
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0.000050966115 |
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0.000038809074 |
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-0.000147860440 |
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0.000094397666 |
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-0.000112630042 |
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-0.000050618890 |
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-0.000060968602 |
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-0.000087995984 |
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0.000064681824 |
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0.000076022236 |
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-0.000018627056 |
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0.000108411078 |
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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 2.3703954 -0.1651194 0.4670557 |
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6 0.6244121 -2.3149509 -0.3431616 |
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6 -2.0569278 -1.2859578 0.0884502 |
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6 -1.7932022 1.6093409 0.2505151 |
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6 0.9572467 2.1759662 -0.4424772 |
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1 4.2547410 -0.3279597 -0.3452135 |
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1 2.5424148 -0.1255682 2.5217455 |
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1 0.9699948 -4.0479168 0.7122810 |
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1 0.9164144 -2.7164515 -2.3442578 |
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1 -2.8470130 -2.0337184 1.8372841 |
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1 -3.3119226 -1.8405746 -1.4465563 |
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1 -2.1702788 2.2491381 2.1728818 |
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1 -3.1105539 2.5739965 -1.0028484 |
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1 1.6415786 3.9116989 0.4268932 |
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1 1.1549780 2.3508701 -2.4877364
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