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299 lines
7.9 KiB
299 lines
7.9 KiB
2 years ago
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#
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# Number of atoms
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#
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71
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#
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# The current total energy in Eh
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#
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-106.584609849900
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#
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# The current gradient in Eh/bohr
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#
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0.000012434938
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0.000003391057
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-0.000003321356
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-0.000008112395
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-0.000019366935
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-0.000007027411
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0.000007702114
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0.000028151841
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-0.000027730849
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0.000020687858
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0.000008675811
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-0.000005742211
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-0.000003903790
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-0.000048421805
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0.000047709565
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0.000048246564
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-0.000061127583
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-0.000026271659
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-0.000053925571
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0.000001575583
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-0.000028196995
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0.000031648291
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0.000032801706
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0.000033036343
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0.000004141107
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-0.000007283302
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-0.000038075314
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-0.000021083590
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-0.000005497721
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0.000049420434
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-0.000017643399
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-0.000038472445
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-0.000054995889
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0.000018370442
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0.000096795823
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0.000120899036
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0.000044028453
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-0.000126763553
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-0.000194650689
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0.000053839849
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0.000205225883
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0.000002118298
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0.000018980627
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-0.000128205259
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-0.000007485304
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-0.000021195777
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0.000034682283
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0.000015893514
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-0.000023781656
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-0.000012719725
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-0.000011931615
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0.000033871956
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0.000011669556
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0.000000386219
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-0.000002368742
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-0.000015009876
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-0.000017593337
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-0.000005979656
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-0.000000847897
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-0.000009767010
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0.000008394600
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0.000005492788
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0.000014347190
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-0.000014986012
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-0.000011121906
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-0.000020725502
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0.000028144657
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0.000005693398
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0.000007215545
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-0.000001836192
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-0.000004941521
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0.000004275985
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-0.000012167056
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-0.000002000396
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0.000003681707
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0.000028555709
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0.000004748171
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0.000002822717
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-0.000014198526
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-0.000000946476
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-0.000012165884
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-0.000009099833
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-0.000011377097
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0.000013512852
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0.000017045835
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0.000008970975
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0.000028257524
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-0.000004051596
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0.000008277547
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-0.000026984700
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-0.000009038531
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0.000010110245
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0.000000197894
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0.000020728949
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0.000016549328
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-0.000025451848
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-0.000025549662
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0.000004278239
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0.000057828924
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0.000004777463
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-0.000006121602
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-0.000044295569
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-0.000055432087
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-0.000030842844
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0.000040500942
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0.000104267579
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0.000029917255
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-0.000020155499
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0.000004952904
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0.000003744939
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-0.000009932713
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-0.000045941580
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0.000017547022
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-0.000042417750
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0.000013701618
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0.000028931679
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0.000006626910
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-0.000004777434
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-0.000018973001
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0.000006815630
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-0.000012566777
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0.000003961274
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-0.000000290495
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0.000023762434
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-0.000000680331
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0.000012167392
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-0.000021489741
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-0.000005129746
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-0.000003186058
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-0.000001420915
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-0.000000183604
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-0.000000379390
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0.000001455137
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-0.000006116840
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0.000000234290
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-0.000007236940
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-0.000008772200
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0.000030181576
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0.000000661606
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0.000021309682
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0.000010348427
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-0.000017662625
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-0.000006468910
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0.000000526887
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0.000007442540
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0.000009541652
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-0.000020497364
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-0.000006940906
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0.000007347513
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-0.000012573760
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-0.000009734241
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0.000014933254
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0.000038977278
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-0.000026645418
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0.000000488223
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-0.000012232614
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0.000011965820
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-0.000004627710
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-0.000002394198
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-0.000010603484
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0.000007846102
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-0.000009920215
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-0.000016237820
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-0.000014228781
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0.000004245497
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-0.000001564989
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-0.000012650798
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-0.000041025624
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-0.000025167468
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0.000006722300
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0.000046596824
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-0.000019310143
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0.000029395265
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0.000045374628
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-0.000025632836
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-0.000033267220
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0.000011713308
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-0.000002140626
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-0.000025639450
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0.000059997407
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0.000009319352
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-0.000017151742
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0.000000217840
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0.000007257631
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0.000003887648
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-0.000004172665
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-0.000000782613
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0.000005493576
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0.000001443301
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-0.000003562666
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-0.000002247086
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0.000006128976
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-0.000007962565
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-0.000008306052
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0.000009109571
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0.000007573836
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0.000011780771
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0.000003616352
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0.000003652743
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0.000002111423
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0.000002437966
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-0.000005402791
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0.000000266564
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-0.000000670810
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-0.000008506876
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-0.000000943392
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0.000000110232
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0.000001979165
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0.000002851888
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0.000004688478
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-0.000013946253
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0.000001286540
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-0.000001401167
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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 11.2976954 -5.0017672 8.4371308
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6 11.0509311 -4.0792889 6.1090126
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6 13.1540058 -2.6430107 4.8625477
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6 13.1597995 -2.8777150 1.9936868
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6 15.1546219 -1.1263409 0.8637619
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6 17.6203873 -1.0170415 2.3000566
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6 19.6564325 0.2491804 1.2241563
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6 19.3913950 1.5060812 -1.3092213
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6 21.2541549 3.6794332 -1.5635075
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6 23.9337083 2.7129031 -1.1910463
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6 24.2045614 1.4245254 1.3293362
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6 26.5115020 1.2866485 2.5048470
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6 28.8489214 2.3977280 1.3144035
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6 31.2520199 1.0766343 2.1982040
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6 31.3449754 0.9087994 5.0205233
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6 33.5472880 1.1850790 6.3640989
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6 33.5637083 0.9112333 8.9901628
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6 31.4207001 0.1818695 10.2586412
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6 31.3458939 -0.0462455 13.0844216
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6 29.6808842 -2.2555045 13.8892542
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6 27.1271596 -2.1300246 12.6595943
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6 25.0168125 -2.9903880 13.8426831
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6 22.6404610 -3.1071390 12.5965218
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6 20.4742185 -3.9238279 13.8245708
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6 18.1716319 -4.1394626 12.5523201
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6 15.9418606 -4.9688687 13.7721626
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6 13.7360138 -5.2207298 12.4684839
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6 13.6244071 -4.6908479 9.8573353
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6 15.7769574 -3.8755586 8.6190088
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6 18.0646532 -3.5590489 9.9264230
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6 20.2407107 -2.6461696 8.6668692
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6 20.0799929 -1.8191309 6.0801622
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6 17.8425748 -2.0751015 4.7116232
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6 15.7113081 -3.6024583 5.7981547
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6 22.2124751 -0.6888503 4.9315975
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6 22.0130884 0.3363498 2.4696658
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6 24.5556623 -0.6063741 6.2267317
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6 26.7219958 0.2671703 4.9788244
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6 29.0871413 0.3008503 6.2918244
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6 29.1697686 -0.2476772 8.8963453
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6 26.9775884 -1.2326491 10.1232524
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6 24.7063874 -1.4311708 8.7885134
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6 22.5113334 -2.3977291 9.9982805
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1 9.7544856 -5.9693088 9.3617779
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1 9.2937198 -4.2368022 5.0804643
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1 12.9540855 -0.6329911 5.3637331
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1 11.3092812 -2.3929766 1.2167501
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1 13.5614090 -4.8376943 1.4810634
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1 14.3795316 0.7942325 0.8073748
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1 15.5208897 -1.6953762 -1.0872227
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1 17.4763398 2.2249853 -1.5583675
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1 19.7377362 0.1183421 -2.8070845
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1 21.0684044 4.5652009 -3.4182204
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1 20.8372925 5.1036746 -0.1277104
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1 24.3986179 1.3752891 -2.7023864
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1 25.2451783 4.2975782 -1.3228111
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1 28.9498742 4.4037633 1.8249291
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1 28.7473058 2.2707274 -0.7395327
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1 31.2780246 -0.8490839 1.4348896
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1 32.9135704 2.0609555 1.4716791
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1 35.2831294 1.6431850 5.3896627
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1 35.2927237 1.2488418 10.0242375
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1 30.5604894 1.7082233 13.8570036
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1 33.2523021 -0.2666997 13.8417996
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1 30.5846345 -4.0249842 13.3013778
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1 29.4863693 -2.3052609 15.9426435
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1 25.1198110 -3.6551926 15.7728153
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1 20.5674127 -4.4160414 15.8055454
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1 16.0297784 -5.4105727 15.7642288
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1 12.0384136 -5.8504567 13.4144756
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1 15.9384454 -5.5454457 5.0555804
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