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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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-15.814313366040
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#
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# The current gradient in Eh/bohr
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#
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0.000093445366
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-0.000037800737
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0.000096275051
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-0.000010073323
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-0.000088198644
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-0.000211507452
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-0.000119959751
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-0.000072369051
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0.000067753667
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-0.000096319713
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0.000061047473
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0.000209392125
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-0.000005836629
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0.000099601016
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-0.000152648923
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-0.000025194460
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-0.000007170976
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-0.000052903955
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-0.000025753319
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0.000023389775
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-0.000004352513
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-0.000035015166
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0.000041014721
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0.000094162535
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0.000040652610
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0.000035452112
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0.000025317956
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0.000072635153
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-0.000012646097
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0.000007408023
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0.000031305419
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0.000073594694
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-0.000046643386
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0.000054142600
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0.000014078792
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-0.000025462090
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0.000029656457
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-0.000065370350
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-0.000093857042
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-0.000032119204
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-0.000021523008
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0.000072705280
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0.000028433961
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-0.000043099721
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0.000014360724
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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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