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63 lines
1.5 KiB
63 lines
1.5 KiB
2 years ago
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#
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# Number of atoms
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#
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12
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#
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# The current total energy in Eh
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#
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-15.879640652450
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#
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# The current gradient in Eh/bohr
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#
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0.000083151256
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0.000032627904
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-0.000000801280
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-0.000011773444
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-0.000092719019
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-0.000008798638
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0.000004092498
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-0.000045349095
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0.000008265502
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-0.000095719643
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0.000023986034
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-0.000000346361
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-0.000010542094
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0.000056660251
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-0.000008827102
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0.000027808309
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0.000031909554
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0.000010537622
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-0.000055844305
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-0.000000629739
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0.000001035977
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-0.000012931289
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0.000055053936
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0.000010215618
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0.000028823167
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0.000043789233
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-0.000010112181
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0.000056885559
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-0.000009417128
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0.000000682946
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0.000014817015
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-0.000052034477
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0.000010200866
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-0.000028767027
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-0.000043877452
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-0.000012052970
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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 2.5938463 -0.4162363 0.0103377
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6 0.9500210 -2.4517633 -0.0164952
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6 -1.6347236 -2.0458335 -0.0259782
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6 -2.5758034 0.3955182 -0.0084365
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6 -0.9319776 2.4309707 0.0184779
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6 1.6528189 2.0250743 0.0277733
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1 4.6108664 -0.7330783 0.0176863
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1 1.6844131 -4.3568328 -0.0299365
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1 -2.9175367 -3.6341720 -0.0471728
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1 -4.5928432 0.7121836 -0.0157500
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1 -1.6662937 4.3360760 0.0323392
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1 2.9355884 3.6134472 0.0485120
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