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75 lines
1.8 KiB
75 lines
1.8 KiB
2 years ago
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#
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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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