pos.xyz

3
nstep = 0
O   0.000000   0.000000   0.120914
H   0.000000   0.756668  -0.483658
H   0.000000  -0.756668  -0.483658
3
nstep = 1
O   0.000314   0.004127   0.121248
H  -0.016016   0.750858  -0.493523
H  -0.002979  -0.742216  -0.484379
3
nstep = 2
O   0.001406   0.004162   0.122197
H  -0.031265   0.743274  -0.505321
H  -0.005194  -0.735190  -0.487767
3
nstep = 3
O   0.002505   0.004302   0.123441
H  -0.046615   0.738023  -0.518818
H  -0.007437  -0.732169  -0.494172
3
nstep = 4
O   0.003611   0.004573   0.124893
H  -0.062052   0.734689  -0.533126
H  -0.009693  -0.733168  -0.503086
3
nstep = 5
O   0.004717   0.004975   0.126421
H  -0.077504   0.732594  -0.547169
H  -0.011925  -0.737513  -0.513488
3
nstep = 6
O   0.005811   0.005487   0.127872
H  -0.092861   0.730967  -0.559846
H  -0.014072  -0.744070  -0.524039
3
nstep = 7
O   0.006880   0.006070   0.129099
H  -0.107993   0.729096  -0.570178
H  -0.016060  -0.751531  -0.533333
3
nstep = 8
O   0.007914   0.006682   0.129974
H  -0.122781   0.726433  -0.577410
H  -0.017810  -0.758667  -0.540101
3
nstep = 9
O   0.008902   0.007283   0.130406
H  -0.137150   0.722650  -0.581066
H  -0.019249  -0.764501  -0.543358
3
nstep = 10
O   0.009839   0.007837   0.130343
H  -0.151072   0.717669  -0.580968
H  -0.020314  -0.768381  -0.542456
3
nstep = 11
O   0.010720   0.008313   0.129778
H  -0.164534   0.711686  -0.577243
H  -0.020954  -0.770018  -0.537126
3
nstep = 12
O   0.011545   0.008690   0.128748
H  -0.177545   0.705171  -0.570359
H  -0.021139  -0.769522  -0.527542
3
nstep = 13
O   0.012319   0.008957   0.127343
H  -0.190199   0.698802  -0.561087
H  -0.020872  -0.767429  -0.514323
3
nstep = 14
O   0.013058   0.009123   0.125683
H  -0.202695   0.693367  -0.550400
H  -0.020193  -0.764660  -0.498460
3
nstep = 15
O   0.013782   0.009217   0.123915
H  -0.215302   0.689640  -0.539343
H  -0.019172  -0.762432  -0.481221
3
nstep = 16
O   0.014517   0.009284   0.122185
H  -0.228316   0.688234  -0.528884
H  -0.017916  -0.762088  -0.464004
3
nstep = 17
O   0.015286   0.009380   0.120624
H  -0.241986   0.689452  -0.519774
H  -0.016551  -0.764858  -0.448131
3
nstep = 18
O   0.016107   0.009566   0.119322
H  -0.256463   0.693188  -0.512448
H  -0.015218  -0.771555  -0.434628
3
nstep = 19
O   0.016990   0.009881   0.118320
H  -0.271745   0.698895  -0.507001
H  -0.014062  -0.782316  -0.424053
3
nstep = 20
O   0.017933   0.010344   0.117608
H  -0.287673   0.705660  -0.503230
H  -0.013219  -0.796481  -0.416433
3
nstep = 21
O   0.018926   0.010939   0.117134
H  -0.303971   0.712359  -0.500734
H  -0.012807  -0.812705  -0.411333
3
nstep = 22
O   0.019954   0.011631   0.116821
H  -0.320304   0.717834  -0.499028
H  -0.012929  -0.829248  -0.408035
3
nstep = 23
O   0.021003   0.012371   0.116591
H  -0.336345   0.721053  -0.497642
H  -0.013661  -0.844314  -0.405737
3
nstep = 24
O   0.022057   0.013112   0.116373
H  -0.351824   0.721219  -0.496193
H  -0.015060  -0.856330  -0.403705
3
nstep = 25
O   0.023111   0.013812   0.116116
H  -0.366570   0.717820  -0.494427
H  -0.017164  -0.864124  -0.401364
3
nstep = 26
O   0.024158   0.014439   0.115791
H  -0.380513   0.710656  -0.492233
H  -0.019988  -0.867001  -0.398346
3
nstep = 27
O   0.025201   0.014976   0.115391
H  -0.393661   0.699866  -0.489661
H  -0.023520  -0.864795  -0.394515
3
nstep = 28
O   0.026242   0.015417   0.114935
H  -0.406128   0.685943  -0.486910
H  -0.027717  -0.857935  -0.389976
3
nstep = 29
O   0.027294   0.015779   0.114464
H  -0.418158   0.669660  -0.484290
H  -0.032518  -0.847441  -0.385058
3
nstep = 30
O   0.028375   0.016096   0.114033
H  -0.430116   0.651982  -0.482177
H  -0.037850  -0.834843  -0.380284
3
nstep = 31
O   0.029506   0.016423   0.113707
H  -0.442422   0.633948  -0.480937
H  -0.043639  -0.822027  -0.376300
3
nstep = 32
O   0.030708   0.016820   0.113543
H  -0.455484   0.616548  -0.480852
H  -0.049802  -0.810987  -0.373768
3
nstep = 33
O   0.031993   0.017348   0.113582
H  -0.469610   0.600598  -0.482034
H  -0.056240  -0.803490  -0.373206
3
nstep = 34
O   0.033360   0.018047   0.113828
H  -0.484925   0.586648  -0.484369
H  -0.062806  -0.800720  -0.374813
3
nstep = 35
O   0.034790   0.018923   0.114245
H  -0.501319   0.574940  -0.487497
H  -0.069290  -0.803022  -0.378354
3
nstep = 36
O   0.036242   0.019944   0.114754
H  -0.518436   0.565424  -0.490843
H  -0.075401  -0.809852  -0.383148
3
nstep = 37
O   0.037661   0.021051   0.115248
H  -0.535736   0.557816  -0.493699
H  -0.080799  -0.819957  -0.388193
3
nstep = 38
O   0.038985   0.022169   0.115611
H  -0.552592   0.551690  -0.495334
H  -0.085136  -0.831708  -0.392372
3
nstep = 39
O   0.040158   0.023222   0.115737
H  -0.568393   0.546578  -0.495086
H  -0.088103  -0.843444  -0.394641
3
nstep = 40
O   0.041133   0.024147   0.115543
H  -0.582629   0.542049  -0.492442
H  -0.089463  -0.853719  -0.394168
3
nstep = 41
O   0.041878   0.024898   0.114972
H  -0.594950   0.537768  -0.487080
H  -0.089068  -0.861458  -0.390398
3
nstep = 42
O   0.042380   0.025447   0.114003
H  -0.605184   0.533533  -0.478898
H  -0.086865  -0.866006  -0.383080
3
nstep = 43
O   0.042644   0.025785   0.112653
H  -0.613345   0.529298  -0.468058
H  -0.082917  -0.867172  -0.372312
3
nstep = 44
O   0.042695   0.025926   0.110974
H  -0.619682   0.525160  -0.454979
H  -0.077409  -0.865288  -0.358540
3
nstep = 45
O   0.042584   0.025910   0.109053
H  -0.624684   0.521326  -0.440270
H  -0.070631  -0.861202  -0.342503
3
nstep = 46
O   0.042376   0.025801   0.106993
H  -0.629026   0.518067  -0.424658
H  -0.062952  -0.856202  -0.325152
3
nstep = 47
O   0.042145   0.025681   0.104908
H  -0.633487   0.515662  -0.408905
H  -0.054796  -0.851876  -0.307554
3
nstep = 48
O   0.041967   0.025639   0.102909
H  -0.638838   0.514318  -0.393717
H  -0.046594  -0.849855  -0.290748
3
nstep = 49
O   0.041907   0.025755   0.101082
H  -0.645720   0.514097  -0.379659
H  -0.038757  -0.851492  -0.275589
3
nstep = 50
O   0.042013   0.026084   0.099486
H  -0.654540   0.514851  -0.367091
H  -0.031636  -0.857515  -0.262607
3
nstep = 51
O   0.042309   0.026642   0.098136
H  -0.665396   0.516202  -0.356155
H  -0.025519  -0.867793  -0.251953
3
nstep = 52
O   0.042796   0.027403   0.097017
H  -0.678063   0.517564  -0.346781
H  -0.020630  -0.881333  -0.243423
3
nstep = 53
O   0.043451   0.028311   0.096086
H  -0.692051   0.518220  -0.338730
H  -0.017129  -0.896512  -0.236567
3
nstep = 54
O   0.044241   0.029294   0.095285
H  -0.706703   0.517426  -0.331659
H  -0.015119  -0.911448  -0.230825
3
nstep = 55
O   0.045125   0.030283   0.094556
H  -0.721310   0.514506  -0.325179
H  -0.014650  -0.924354  -0.225648
3
nstep = 56
O   0.046061   0.031222   0.093848
H  -0.735215   0.508927  -0.318918
H  -0.015719  -0.933789  -0.220571
3
nstep = 57
O   0.047012   0.032070   0.093118
H  -0.747878   0.500353  -0.312563
H  -0.018273  -0.938790  -0.215256
3
nstep = 58
O   0.047948   0.032808   0.092342
H  -0.758922   0.488683  -0.305890
H  -0.022205  -0.938933  -0.209505
3
nstep = 59
O   0.048847   0.033437   0.091508
H  -0.768164   0.474085  -0.298784
H  -0.027354  -0.934388  -0.203273
3
nstep = 60
O   0.049700   0.033976   0.090622
H  -0.775661   0.456983  -0.291234
H  -0.033507  -0.925925  -0.196651
3
nstep = 61
O   0.050511   0.034471   0.089702
H  -0.781721   0.438017  -0.283317
H  -0.040417  -0.914872  -0.189842
3
nstep = 62
O   0.051295   0.034980   0.088773
H  -0.786868   0.417978  -0.275175
H  -0.047822  -0.902982  -0.183128
3
nstep = 63
O   0.052079   0.035573   0.087867
H  -0.791779   0.397747  -0.266983
H  -0.055448  -0.892231  -0.176815
3
nstep = 64
O   0.052889   0.036311   0.087009
H  -0.797183   0.378205  -0.258916
H  -0.063008  -0.884507  -0.171164
3
nstep = 65
O   0.053747   0.037236   0.086217
H  -0.803729   0.360148  -0.251099
H  -0.070191  -0.881249  -0.166305
3
nstep = 66
O   0.054659   0.038351   0.085489
H  -0.811861   0.344200  -0.243575
H  -0.076647  -0.883138  -0.162182
3
nstep = 67
O   0.055607   0.039616   0.084806
H  -0.821694   0.330775  -0.236279
H  -0.081977  -0.889944  -0.158542
3
nstep = 68
O   0.056548   0.040952   0.084131
H  -0.832968   0.320052  -0.229047
H  -0.085758  -0.900596  -0.154983
3
nstep = 69
O   0.057420   0.042259   0.083422
H  -0.845083   0.311988  -0.221636
H  -0.087597  -0.913453  -0.151038
3
nstep = 70
O   0.058152   0.043437   0.082631
H  -0.857212   0.306355  -0.213762
H  -0.087185  -0.926670  -0.146265
3
nstep = 71
O   0.058676   0.044399   0.081721
H  -0.868453   0.302814  -0.205151
H  -0.084329  -0.938512  -0.140314
3
nstep = 72
O   0.058936   0.045080   0.080663
H  -0.877967   0.300976  -0.195582
H  -0.078973  -0.947579  -0.132961
3
nstep = 73
O   0.058894   0.045447   0.079444
H  -0.885084   0.300448  -0.184914
H  -0.071193  -0.952914  -0.124123
3
nstep = 74
O   0.058539   0.045493   0.078066
H  -0.889385   0.300868  -0.173124
H  -0.061207  -0.954072  -0.113864
3
nstep = 75
O   0.057885   0.045246   0.076548
H  -0.890761   0.301915  -0.160309
H  -0.049365  -0.951166  -0.102388
3
nstep = 76
O   0.056976   0.044765   0.074921
H  -0.889452   0.303325  -0.146661
H  -0.036121  -0.944877  -0.090002
3
nstep = 77
O   0.055878   0.044136   0.073224
H  -0.886034   0.304896  -0.132433
H  -0.021982  -0.936397  -0.077074
3
nstep = 78
O   0.054679   0.043469   0.071498
H  -0.881361   0.306482  -0.117911
H  -0.007469  -0.927304  -0.063987
3
nstep = 79
O   0.053474   0.042878   0.069784
H  -0.876475   0.307988  -0.103378
H   0.006926  -0.919350  -0.051089
3
nstep = 80
O   0.052359   0.042469   0.068112
H  -0.872482   0.309336  -0.089082
H   0.020769  -0.914159  -0.038644
3
nstep = 81
O   0.051420   0.042321   0.066505
H  -0.870391   0.310432  -0.075203
H   0.033700  -0.912892  -0.026801
3
nstep = 82
O   0.050723   0.042471   0.064968
H  -0.870960   0.311123  -0.061837
H   0.045419  -0.915973  -0.015582
3
nstep = 83
O   0.050308   0.042906   0.063499
H  -0.874552   0.311168  -0.048996
H   0.055663  -0.922982  -0.004917
3
nstep = 84
O   0.050182   0.043576   0.062086
H  -0.881063   0.310237  -0.036625
H   0.064190  -0.932767   0.005317
3
nstep = 85
O   0.050324   0.044404   0.060715
H  -0.889932   0.307936  -0.024619
H   0.070790  -0.943723   0.015249
3
nstep = 86
O   0.050686   0.045310   0.059370
H  -0.900254   0.303866  -0.012843
H   0.075313  -0.954143   0.024995
3
nstep = 87
O   0.051205   0.046219   0.058037
H  -0.910939   0.297684  -0.001165
H   0.077690  -0.962499   0.034640
3
nstep = 88
O   0.051810   0.047072   0.056707
H  -0.920880   0.289163   0.010520
H   0.077950  -0.967639   0.044233
3
nstep = 89
O   0.052432   0.047833   0.055375
H  -0.929098   0.278230   0.022283
H   0.076228  -0.968879   0.053796
3
nstep = 90
O   0.053007   0.048484   0.054038
H  -0.934849   0.264995   0.034142
H   0.072764  -0.966056   0.063323
3
nstep = 91
O   0.053490   0.049029   0.052700
H  -0.937705   0.249764   0.046076
H   0.067905  -0.959539   0.072795
3
nstep = 92
O   0.053847   0.049492   0.051364
H  -0.937612   0.233014   0.058039
H   0.062093  -0.950203   0.082202
3
nstep = 93
O   0.054069   0.049917   0.050034
H  -0.934899   0.215364   0.069978
H   0.055837  -0.939346   0.091550
3
nstep = 94
O   0.054162   0.050356   0.048709
H  -0.930256   0.197527   0.081848
H   0.049696  -0.928534   0.100877
3
nstep = 95
O   0.054153   0.050863   0.047387
H  -0.924651   0.180259   0.093627
H   0.044240  -0.919384   0.110245
3
nstep = 96
O   0.054076   0.051480   0.046064
H  -0.919212   0.164288   0.105319
H   0.040029  -0.913279   0.119728
3
nstep = 97
O   0.053969   0.052220   0.044733
H  -0.915045   0.150258   0.116956
H   0.037571  -0.911095   0.129387
3
nstep = 98
O   0.053861   0.053064   0.043390
H  -0.913039   0.138666   0.128585
H   0.037301  -0.913007   0.139239
3
nstep = 99
O   0.053761   0.053956   0.042038
H  -0.913680   0.129839   0.140238
H   0.039542  -0.918461   0.149226
3
nstep = 100
O   0.053656   0.054816   0.040685
H  -0.916942   0.123922   0.151900
H   0.044478  -0.926294   0.159210
3
nstep = 101
O   0.053511   0.055549   0.039349
H  -0.922278   0.120874   0.163505
H   0.052129  -0.934982   0.168989
3
nstep = 102
O   0.053276   0.056070   0.038050
H  -0.928746   0.120496   0.174936
H   0.062360  -0.942937   0.178342
3
nstep = 103
O   0.052896   0.056310   0.036810
H  -0.935202   0.122466   0.186052
H   0.074900  -0.948750   0.187065
3
nstep = 104
O   0.052322   0.056229   0.035648
H  -0.940500   0.126384   0.196702
H   0.089383  -0.951361   0.195003
3
nstep = 105
O   0.051520   0.055814   0.034578
H  -0.943664   0.131806   0.206751
H   0.105373  -0.950153   0.202068
3
nstep = 106
O   0.050478   0.055088   0.033607
H  -0.944007   0.138264   0.216103
H   0.122402  -0.944997   0.208253
3
nstep = 107
O   0.049203   0.054103   0.032731
H  -0.941213   0.145292   0.224721
H   0.140001  -0.936262   0.213649
3
nstep = 108
O   0.047729   0.052938   0.031936
H  -0.935372   0.152450   0.232655
H   0.157747  -0.924775   0.218445
3
nstep = 109
O   0.046107   0.051692   0.031193
H  -0.926977   0.159348   0.240048
H   0.175296  -0.911735   0.222930
3
nstep = 110
O   0.044407   0.050474   0.030466
H  -0.916878   0.165660   0.247143
H   0.192400  -0.898557   0.227464
3
nstep = 111
O   0.042708   0.049388   0.029710
H  -0.906198   0.171139   0.254274
H   0.208909  -0.886666   0.232445
3
nstep = 112
O   0.041093   0.048521   0.028874
H  -0.896192   0.175608   0.261840
H   0.224733  -0.877256   0.238251
3
nstep = 113
O   0.039644   0.047925   0.027914
H  -0.888063   0.178947   0.270263
H   0.239790  -0.871057   0.245185
3
nstep = 114
O   0.038427   0.047615   0.026795
H  -0.882749   0.181055   0.279933
H   0.253951  -0.868208   0.253425
3
nstep = 115
O   0.037486   0.047569   0.025497
H  -0.880731   0.181821   0.291125
H   0.266990  -0.868250   0.262994
3
nstep = 116
O   0.036834   0.047739   0.024024
H  -0.881909   0.181109   0.303939
H   0.278599  -0.870258   0.273756
3
nstep = 117
O   0.036450   0.048060   0.022397
H  -0.885600   0.178771   0.318263
H   0.288436  -0.873045   0.285457
3
nstep = 118
O   0.036282   0.048462   0.020656
H  -0.890683   0.174680   0.333798
H   0.296206  -0.875395   0.297771
3
nstep = 119
O   0.036258   0.048885   0.018851
H  -0.895821   0.168769   0.350101
H   0.301722  -0.876250   0.310358
3
nstep = 120
O   0.036299   0.049278   0.017032
H  -0.899690   0.161068   0.366656
H   0.304945  -0.874833   0.322902
3
nstep = 121
O   0.036325   0.049605   0.015250
H  -0.901175   0.151723   0.382936
H   0.306005  -0.870716   0.335138
3
nstep = 122
O   0.036270   0.049845   0.013545
H  -0.899497   0.141006   0.398465
H   0.305206  -0.863839   0.346879
3
nstep = 123
O   0.036082   0.049993   0.011949
H  -0.894296   0.129302   0.412859
H   0.303018  -0.854510   0.358022
3
nstep = 124
O   0.035727   0.050059   0.010477
H  -0.885666   0.117095   0.425873
H   0.300061  -0.843359   0.368560
3
nstep = 125
O   0.035195   0.050063   0.009129
H  -0.874153   0.104933   0.437432
H   0.297069  -0.831267   0.378578
3
nstep = 126
O   0.034494   0.050033   0.007888
H  -0.860708   0.093395   0.447642
H   0.294841  -0.819243   0.388224
3
nstep = 127
O   0.033654   0.049994   0.006726
H  -0.846591   0.083045   0.456785
H   0.294169  -0.808274   0.397665
3
nstep = 128
O   0.032718   0.049965   0.005610
H  -0.833219   0.074391   0.465274
H   0.295765  -0.799152   0.407031
3
nstep = 129
O   0.031738   0.049948   0.004509
H  -0.821956   0.067844   0.473582
H   0.300179  -0.792327   0.416349
3
nstep = 130
O   0.030761   0.049926   0.003402
H  -0.813887   0.063688   0.482131
H   0.307739  -0.787824   0.425511
3
nstep = 131
O   0.029822   0.049866   0.002290
H  -0.809619   0.062068   0.491172
H   0.318505  -0.785248   0.434252
3
nstep = 132
O   0.028934   0.049722   0.001200
H  -0.809158   0.062988   0.500690
H   0.332247  -0.783864   0.442177
3
nstep = 133
O   0.028091   0.049446   0.000177
H  -0.811894   0.066295   0.510393
H   0.348474  -0.782742   0.448840
3
nstep = 134
O   0.027265   0.048993  -0.000722
H  -0.816746   0.071708   0.519786
H   0.366533  -0.780917   0.453838
3
nstep = 135
O   0.026421   0.048336  -0.001444
H  -0.822393   0.078851   0.528292
H   0.385699  -0.777548   0.456884
3
nstep = 136
O   0.025517   0.047464  -0.001946
H  -0.827507   0.087282   0.535363
H   0.405266  -0.772018   0.457848
3
nstep = 137
O   0.024523   0.046384  -0.002206
H  -0.830938   0.096533   0.540586
H   0.424606  -0.763995   0.456782
3
nstep = 138
O   0.023416   0.045125  -0.002225
H  -0.831840   0.106135   0.543746
H   0.443222  -0.753452   0.453920
3
nstep = 139
O   0.022188   0.043731  -0.002029
H  -0.829741   0.115644   0.544866
H   0.460773  -0.740662   0.449675
3
nstep = 140
O   0.020845   0.042260  -0.001672
H  -0.824580   0.124669   0.544226
H   0.477100  -0.726153   0.444604
3
nstep = 141
O   0.019407   0.040777  -0.001229
H  -0.816706   0.132895   0.542362
H   0.492222  -0.710643   0.439371
3
nstep = 142
O   0.017910   0.039345  -0.000791
H  -0.806840   0.140105   0.540034
H   0.506311  -0.694937   0.434686
3
nstep = 143
O   0.016400   0.038019  -0.000458
H  -0.795995   0.146187   0.538175
H   0.519634  -0.679815   0.431228
3
nstep = 144
O   0.014931   0.036841  -0.000331
H  -0.785336   0.151129   0.537800
H   0.532481  -0.665905   0.429572
3
nstep = 145
O   0.013559   0.035830  -0.000496
H  -0.775976   0.154990   0.539878
H   0.545072  -0.653590   0.430128
3
nstep = 146
O   0.012331   0.034986  -0.001013
H  -0.768757   0.157857   0.545180
H   0.557493  -0.642957   0.433099
3
nstep = 147
O   0.011278   0.034294  -0.001907
H  -0.764052   0.159795   0.554117
H   0.569643  -0.633814   0.438469
3
nstep = 148
O   0.010403   0.033726  -0.003160
H  -0.761659   0.160820   0.566628
H   0.581243  -0.625748   0.446010
3
nstep = 149
O   0.009685   0.033249  -0.004713
H  -0.760837   0.160901   0.582163
H   0.591908  -0.618210   0.455319
3
nstep = 150
O   0.009080   0.032831  -0.006476
H  -0.760484   0.159987   0.599797
H   0.601237  -0.610604   0.465884
3
nstep = 151
O   0.008533   0.032439  -0.008342
H  -0.759391   0.158043   0.618392
H   0.608893  -0.602383   0.477145
3
nstep = 152
O   0.007990   0.032044  -0.010203
H  -0.756468   0.155085   0.636770
H   0.614670  -0.593114   0.488546
3
nstep = 153
O   0.007401   0.031625  -0.011961
H  -0.750910   0.151200   0.653862
H   0.618528  -0.582522   0.499583
3
nstep = 154
O   0.006732   0.031165  -0.013535
H  -0.742290   0.146557   0.668808
H   0.620616  -0.570511   0.509830
3
nstep = 155
O   0.005959   0.030653  -0.014870
H  -0.730595   0.141400   0.681026
H   0.621278  -0.557166   0.518966
3
nstep = 156
O   0.005077   0.030086  -0.015936
H  -0.716233   0.136044   0.690259
H   0.621043  -0.542736   0.526781
3
nstep = 157
O   0.004090   0.029465  -0.016732
H  -0.699999   0.130853   0.696600
H   0.620590  -0.527605   0.533181
3
nstep = 158
O   0.003022   0.028793  -0.017286
H  -0.683012   0.126223   0.700485
H   0.620703  -0.512235   0.538169
3
nstep = 159
O   0.001903   0.028077  -0.017650
H  -0.666605   0.122550   0.702650
H   0.622189  -0.497104   0.541816
3
nstep = 160
O   0.000776   0.027320  -0.017885
H  -0.652166   0.120198   0.704021
H   0.625791  -0.482629   0.544216
3
nstep = 161
O  -0.000319   0.026520  -0.018058
H  -0.640946   0.119461   0.705552
H   0.632090  -0.469098   0.545442
3
nstep = 162
O  -0.001346   0.025674  -0.018216
H  -0.633856   0.120526   0.708026
H   0.641419  -0.456633   0.545501
3
nstep = 163
O  -0.002278   0.024777  -0.018382
H  -0.631307   0.123447   0.711861
H   0.653788  -0.445190   0.544323
3
nstep = 164
O  -0.003106   0.023822  -0.018544
H  -0.633103   0.128109   0.716992
H   0.668840  -0.434581   0.541777
3
nstep = 165
O  -0.003838   0.022808  -0.018658
H  -0.638463   0.134244   0.722896
H   0.685911  -0.424498   0.537711
3
nstep = 166
O  -0.004495   0.021736  -0.018667
H  -0.646189   0.141467   0.728745
H   0.704147  -0.414556   0.531997
3
nstep = 167
O  -0.005106   0.020607  -0.018508
H  -0.654899   0.149337   0.733617
H   0.722630  -0.404369   0.524575
3
nstep = 168
O  -0.005701   0.019430  -0.018132
H  -0.663239   0.157403   0.736689
H   0.740486  -0.393599   0.515487
3
nstep = 169
O  -0.006306   0.018214  -0.017512
H  -0.670043   0.165254   0.737377
H   0.756970  -0.381997   0.504894
3
nstep = 170
O  -0.006942   0.016972  -0.016652
H  -0.674436   0.172549   0.735417
H   0.771535  -0.369423   0.493085
3
nstep = 171
O  -0.007621   0.015718  -0.015581
H  -0.675889   0.179044   0.730898
H   0.783857  -0.355846   0.480467
3
nstep = 172
O  -0.008348   0.014464  -0.014359
H  -0.674250   0.184606   0.724274
H   0.793860  -0.341340   0.467545
3
nstep = 173
O  -0.009121   0.013220  -0.013072
H  -0.669739   0.189224   0.716336
H   0.801707  -0.326063   0.454891
3
nstep = 174
O  -0.009926   0.011993  -0.011824
H  -0.662924   0.193015   0.708161
H   0.807771  -0.310224   0.443100
3
nstep = 175
O  -0.010745   0.010783  -0.010731
H  -0.654641   0.196209   0.701019
H   0.812591  -0.294052   0.432741
3
nstep = 176
O  -0.011556   0.009583  -0.009904
H  -0.645858   0.199117   0.696224
H   0.816782  -0.277756   0.424307
3
nstep = 177
O  -0.012339   0.008382  -0.009440
H  -0.637490   0.202068   0.694937
H   0.820953  -0.261491   0.418171
3
nstep = 178
O  -0.013085   0.007168  -0.009403
H  -0.630197   0.205342   0.697959
H   0.825595  -0.245347   0.414558
3
nstep = 179
O  -0.013796   0.005933  -0.009811
H  -0.624230   0.209097   0.705533
H   0.831001  -0.229350   0.413517
3
nstep = 180
O  -0.014487   0.004677  -0.010630
H  -0.619374   0.213322   0.717249
H   0.837199  -0.213479   0.414902
3
nstep = 181
O  -0.015181   0.003405  -0.011775
H  -0.615025   0.217853   0.732109
H   0.843959  -0.197659   0.418368
3
nstep = 182
O  -0.015902   0.002128  -0.013129
H  -0.610372   0.222422   0.748727
H   0.850843  -0.181785   0.423405
3
nstep = 183
O  -0.016666   0.000857  -0.014556
H  -0.604612   0.226718   0.765577
H   0.857298  -0.165750   0.429386
3
nstep = 184
O  -0.017475  -0.000394  -0.015924
H  -0.597114   0.230455   0.781223
H   0.862756  -0.149476   0.435627
3
nstep = 185
O  -0.018324  -0.001612  -0.017116
H  -0.587522   0.233411   0.794473
H   0.866737  -0.132937   0.441451
3
nstep = 186
O  -0.019193  -0.002788  -0.018040
H  -0.575798   0.235458   0.804485
H   0.868926  -0.116162   0.446230
3
nstep = 187
O  -0.020061  -0.003916  -0.018637
H  -0.562226   0.236570   0.810820
H   0.869232  -0.099239   0.449436
3
nstep = 188
O  -0.020899  -0.004991  -0.018879
H  -0.547390   0.236836   0.813469
H   0.867813  -0.082304   0.450663
3
nstep = 189
O  -0.021682  -0.006015  -0.018777
H  -0.532141   0.236451   0.812852
H   0.865082  -0.065525   0.449647
3
nstep = 190
O  -0.022383  -0.006997  -0.018374
H  -0.517521   0.235709   0.809787
H   0.861682  -0.049076   0.446273
3
nstep = 191
O  -0.022982  -0.007949  -0.017743
H  -0.504669   0.234972   0.805392
H   0.858424  -0.033109   0.440567
3
nstep = 192
O  -0.023467  -0.008888  -0.016971
H  -0.494681   0.234623   0.800934
H   0.856192  -0.017730   0.432666
3
nstep = 193
O  -0.023833  -0.009834  -0.016145
H  -0.488454   0.235005   0.797601
H   0.855824  -0.002984   0.422784
3
nstep = 194
O  -0.024088  -0.010801  -0.015336
H  -0.486537   0.236348   0.796268
H   0.857978   0.011144   0.411173
3
nstep = 195
O  -0.024248  -0.011795  -0.014583
H  -0.489003   0.238708   0.797296
H   0.862998   0.024695   0.398101
3
nstep = 196
O  -0.024337  -0.012812  -0.013888
H  -0.495389   0.241944   0.800445
H   0.870815   0.037737   0.383830
3
nstep = 197
O  -0.024383  -0.013839  -0.013217
H  -0.504772   0.245753   0.804962
H   0.880940   0.050354   0.368582
3
nstep = 198
O  -0.024411  -0.014856  -0.012516
H  -0.515930   0.249738   0.809791
H   0.892534   0.062639   0.352536
3
nstep = 199
O  -0.024435  -0.015843  -0.011725
H  -0.527547   0.253495   0.813824
H   0.904549   0.074680   0.335847
3
nstep = 200
O  -0.024466  -0.016784  -0.010795
H  -0.538382   0.256683   0.816112
H   0.915879   0.086548   0.318678
3
nstep = 201
O  -0.024504  -0.017668  -0.009696
H  -0.547395   0.259071   0.815995
H   0.925500   0.098301   0.301219
3
nstep = 202
O  -0.024546  -0.018492  -0.008426
H  -0.553823   0.260562   0.813180
H   0.932589   0.109996   0.283703
3
nstep = 203
O  -0.024584  -0.019263  -0.007006
H  -0.557219   0.261203   0.807761
H   0.936593   0.121691   0.266406
3
nstep = 204
O  -0.024611  -0.019998  -0.005487
H  -0.557468   0.261186   0.800214
H   0.937283   0.133461   0.249648
3
nstep = 205
O  -0.024622  -0.020722  -0.003942
H  -0.554786   0.260836   0.791372
H   0.934775   0.145399   0.233772
3
nstep = 206
O  -0.024613  -0.021472  -0.002462
H  -0.549690   0.260593   0.782352
H   0.929526   0.157635   0.219116
3
nstep = 207
O  -0.024584  -0.022289  -0.001146
H  -0.542919   0.260965   0.774435
H   0.922298   0.170337   0.205980
3
nstep = 208
O  -0.024545  -0.023219  -0.000089
H  -0.535312   0.262468   0.768893
H   0.914069   0.183714   0.194601
3
nstep = 209
O  -0.024515  -0.024303   0.000636
H  -0.527640   0.265539   0.766768
H   0.905916   0.197998   0.185130
3
nstep = 210
O  -0.024522  -0.025573   0.000987
H  -0.520455   0.270446   0.768656
H   0.898849   0.213407   0.177617
3
nstep = 211
O  -0.024602  -0.027039   0.000970
H  -0.513976   0.277213   0.774550
H   0.893637   0.230090   0.172002
3
nstep = 212
O  -0.024783  -0.028686   0.000635
H  -0.508081   0.285590   0.783811
H   0.890642   0.248065   0.168098
3
nstep = 213
O  -0.025082  -0.030475   0.000074
H  -0.502386   0.295099   0.795296
H   0.889739   0.267187   0.165591
3
nstep = 214
O  -0.025495  -0.032349  -0.000599
H  -0.496398   0.305114   0.807594
H   0.890351   0.287148   0.164061
3
nstep = 215
O  -0.025993  -0.034236  -0.001264
H  -0.489660   0.314966   0.819275
H   0.891590   0.307492   0.163020
3
nstep = 216
O  -0.026535  -0.036064  -0.001811
H  -0.481856   0.324026   0.829096
H   0.892445   0.327674   0.161949
3
nstep = 217
O  -0.027066  -0.037764  -0.002150
H  -0.472874   0.331775   0.836128
H   0.891972   0.347126   0.160344
3
nstep = 218
O  -0.027536  -0.039280  -0.002219
H  -0.462814   0.337840   0.839830
H   0.889431   0.365325   0.157743
3
nstep = 219
O  -0.027897  -0.040574  -0.001985
H  -0.451995   0.342016   0.840078
H   0.884384   0.381847   0.153750
3
nstep = 220
O  -0.028111  -0.041625  -0.001446
H  -0.440927   0.344280   0.837164
H   0.876739   0.396401   0.148050
3
nstep = 221
O  -0.028153  -0.042436  -0.000633
H  -0.430291   0.344786   0.831782
H   0.866773   0.408868   0.140418
3
nstep = 222
O  -0.028013  -0.043031   0.000399
H  -0.420874   0.343858   0.824965
H   0.855110   0.419324   0.130722
3
nstep = 223
O  -0.027696  -0.043457   0.001574
H  -0.413491   0.341946   0.817968
H   0.842657   0.428050   0.118916
3
nstep = 224
O  -0.027225  -0.043774   0.002810
H  -0.408870   0.339552   0.812081
H   0.830501   0.435514   0.105035
3
nstep = 225
O  -0.026637  -0.044048   0.004030
H  -0.407541   0.337138   0.808410
H   0.819760   0.442311   0.089182
3
nstep = 226
O  -0.025978  -0.044339   0.005181
H  -0.409715   0.335035   0.807652
H   0.811405   0.449065   0.071523
3
nstep = 227
O  -0.025302  -0.044688   0.006240
H  -0.415209   0.333379   0.809936
H   0.806071   0.456318   0.052297
3
nstep = 228
O  -0.024651  -0.045114   0.007216
H  -0.423439   0.332104   0.814802
H   0.803895   0.464409   0.031813
3
nstep = 229
O  -0.024058  -0.045608   0.008145
H  -0.433502   0.330998   0.821320
H   0.804463   0.473417   0.010436
3
nstep = 230
O  -0.023532  -0.046142   0.009073
H  -0.444326   0.329790   0.828319
H   0.806875   0.483156  -0.011416
3
nstep = 231
O  -0.023067  -0.046675   0.010046
H  -0.454828   0.328235   0.834615
H   0.809927   0.493242  -0.033288
3
nstep = 232
O  -0.022641  -0.047168   0.011098
H  -0.464039   0.326178   0.839207
H   0.812322   0.503195  -0.054702
3
nstep = 233
O  -0.022227  -0.047591   0.012242
H  -0.471199   0.323590   0.841390
H   0.812865   0.512549  -0.075194
3
nstep = 234
O  -0.021798  -0.047927   0.013475
H  -0.475802   0.320577   0.840815
H   0.810603   0.520933  -0.094339
3
nstep = 235
O  -0.021329  -0.048177   0.014772
H  -0.477615   0.317379   0.837506
H   0.804911   0.528129  -0.111781
3
nstep = 236
O  -0.020802  -0.048361   0.016092
H  -0.476679   0.314355   0.831856
H   0.795547   0.534110  -0.127253
3
nstep = 237
O  -0.020208  -0.048522   0.017380
H  -0.473305   0.311971   0.824597
H   0.782672   0.539056  -0.140601
3
nstep = 238
O  -0.019549  -0.048715   0.018573
H  -0.468030   0.310750   0.816727
H   0.766847   0.543369  -0.151822
3
nstep = 239
O  -0.018837  -0.049012   0.019611
H  -0.461553   0.311218   0.809383
H   0.748974   0.547660  -0.161084
3
nstep = 240
O  -0.018097  -0.049491   0.020445
H  -0.454612   0.313831   0.803667
H   0.730195   0.552704  -0.168722
3
nstep = 241
O  -0.017365  -0.050222   0.021051
H  -0.447866   0.318885   0.800444
H   0.711742   0.559346  -0.175197
3
nstep = 242
O  -0.016683  -0.051257   0.021433
H  -0.441770   0.326441   0.800170
H   0.694737   0.568355  -0.181026
3
nstep = 243
O  -0.016089  -0.052615   0.021624
H  -0.436517   0.336275   0.802783
H   0.679982   0.580244  -0.186698
3
nstep = 244
O  -0.015608  -0.054268   0.021684
H  -0.432035   0.347875   0.807725
H   0.667793   0.595095  -0.192591
3
nstep = 245
O  -0.015240  -0.056144   0.021682
H  -0.428058   0.360511   0.814069
H   0.657940   0.612475  -0.198916
3
nstep = 246
O  -0.014967  -0.058134   0.021692
H  -0.424224   0.373333   0.820720
H   0.649738   0.631487  -0.205727
3
nstep = 247
O  -0.014752  -0.060108   0.021776
H  -0.420181   0.385486   0.826615
H   0.642244   0.650920  -0.212954
3
nstep = 248
O  -0.014548  -0.061936   0.021979
H  -0.415659   0.396203   0.830877
H   0.634470   0.669457  -0.220469
3
nstep = 249
O  -0.014313  -0.063504   0.022331
H  -0.410516   0.404870   0.832915
H   0.625559   0.685873  -0.228147
3
nstep = 250
O  -0.014006  -0.064723   0.022845
H  -0.404754   0.411068   0.832466
H   0.614892   0.699175  -0.235911
3
nstep = 251
O  -0.013599  -0.065537   0.023513
H  -0.398522   0.414590   0.829616
H   0.602138   0.708687  -0.243761
3
nstep = 252
O  -0.013071  -0.065929   0.024316
H  -0.392118   0.415447   0.824791
H   0.587284   0.714096  -0.251782
3
nstep = 253
O  -0.012415  -0.065917   0.025218
H  -0.385966   0.413867   0.818734
H   0.570637   0.715489  -0.260152
3
nstep = 254
O  -0.011636  -0.065561   0.026174
H  -0.380575   0.410277   0.812438
H   0.552783   0.713381  -0.269151
3
nstep = 255
O  -0.010750  -0.064953   0.027138
H  -0.376468   0.405246   0.807014
H   0.534510   0.708677  -0.279158
3
nstep = 256
O  -0.009786  -0.064206   0.028073
H  -0.374103   0.399396   0.803528
H   0.516708   0.702588  -0.290619
3
nstep = 257
O  -0.008776  -0.063443   0.028953
H  -0.373784   0.393301   0.802805
H   0.500242   0.696472  -0.303986
3
nstep = 258
O  -0.007761  -0.062770   0.029777
H  -0.375583   0.387396   0.805262
H   0.485798   0.691612  -0.319621
3
nstep = 259
O  -0.006775  -0.062264   0.030559
H  -0.379305   0.381935   0.810798
H   0.473739   0.688973  -0.337667
3
nstep = 260
O  -0.005843  -0.061957   0.031325
H  -0.384491   0.376988   0.818807
H   0.464006   0.688999  -0.357939
3
nstep = 261
O  -0.004974  -0.061834   0.032104
H  -0.390499   0.372493   0.828294
H   0.456117   0.691533  -0.379886
3
nstep = 262
O  -0.004164  -0.061847   0.032914
H  -0.396608   0.368330   0.838078
H   0.449274   0.695907  -0.402639
3
nstep = 263
O  -0.003398  -0.061928   0.033764
H  -0.402125   0.364383   0.846987
H   0.442529   0.701142  -0.425138
3
nstep = 264
O  -0.002653  -0.062006   0.034646
H  -0.406472   0.360596   0.854020
H   0.434959   0.706188  -0.446291
3
nstep = 265
O  -0.001907  -0.062026   0.035546
H  -0.409238   0.356991   0.858454
H   0.425787   0.710111  -0.465115
3
nstep = 266
O  -0.001138  -0.061952   0.036439
H  -0.410203   0.353684   0.859895
H   0.414451   0.712226  -0.480843
3
nstep = 267
O  -0.000329  -0.061772   0.037297
H  -0.409339   0.350881   0.858289
H   0.400639   0.712157  -0.492977
3
nstep = 268
O   0.000533  -0.061504   0.038092
H  -0.406813   0.348873   0.853924
H   0.384313   0.709873  -0.501321
3
nstep = 269
O   0.001456  -0.061190   0.038793
H  -0.402970   0.348010   0.847413
H   0.365707   0.705712  -0.506027
3
nstep = 270
O   0.002440  -0.060897   0.039379
H  -0.398298   0.348664   0.839624
H   0.345285   0.700372  -0.507624
3
nstep = 271
O   0.003483  -0.060709   0.039844
H  -0.393360   0.351172   0.831568
H   0.323670   0.694854  -0.506996
3
nstep = 272
O   0.004575  -0.060716   0.040195
H  -0.388713   0.355783   0.824243
H   0.301554   0.690358  -0.505294
3
nstep = 273
O   0.005703  -0.061001   0.040461
H  -0.384819   0.362593   0.818480
H   0.279603   0.688102  -0.503781
3
nstep = 274
O   0.006854  -0.061618   0.040681
H  -0.381970   0.371490   0.814800
H   0.258343   0.689079  -0.503623
3
nstep = 275
O   0.008012  -0.062577   0.040900
H  -0.380243   0.382126   0.813332
H   0.238086   0.693793  -0.505653
3
nstep = 276
O   0.009165  -0.063832   0.041153
H  -0.379504   0.393930   0.813823
H   0.218904   0.702066  -0.510207
3
nstep = 277
O   0.010301  -0.065281   0.041465
H  -0.379445   0.406163   0.815711
H   0.200668   0.713022  -0.517081
3
nstep = 278
O   0.011410  -0.066787   0.041840
H  -0.379665   0.418012   0.818273
H   0.183134   0.725259  -0.525643
3
nstep = 279
O   0.012484  -0.068196   0.042271
H  -0.379740   0.428690   0.820763
H   0.166037   0.737132  -0.535032
3
nstep = 280
O   0.013510  -0.069367   0.042743
H  -0.379295   0.437512   0.822543
H   0.149165   0.747043  -0.544360
3
nstep = 281
O   0.014481  -0.070183   0.043236
H  -0.378050   0.443959   0.823165
H   0.132384   0.753654  -0.552869
3
nstep = 282
O   0.015390  -0.070565   0.043730
H  -0.375840   0.447707   0.822420
H   0.115637   0.756008  -0.560027
3
nstep = 283
O   0.016232  -0.070471   0.044205
H  -0.372636   0.448639   0.820358
H   0.098951   0.753585  -0.565569
3
nstep = 284
O   0.017009  -0.069907   0.044643
H  -0.368546   0.446854   0.817294
H   0.082440   0.746336  -0.569513
3
nstep = 285
O   0.017724  -0.068920   0.045029
H  -0.363817   0.442673   0.813786
H   0.066268   0.734721  -0.572184
3
nstep = 286
O   0.018390  -0.067600   0.045357
H  -0.358791   0.436608   0.810575
H   0.050588   0.719676  -0.574215
3
nstep = 287
O   0.019025  -0.066071   0.045631
H  -0.353864   0.429296   0.808477
H   0.035495   0.702518  -0.576501
3
nstep = 288
O   0.019654  -0.064471   0.045869
H  -0.349420   0.421416   0.808259
H   0.020996   0.684799  -0.580095
3
nstep = 289
O   0.020300  -0.062938   0.046101
H  -0.345772   0.413601   0.810492
H   0.007001   0.668085  -0.586041
3
nstep = 290
O   0.020988  -0.061585   0.046362
H  -0.343105   0.406359   0.815420
H  -0.006672   0.653685  -0.595136
3
nstep = 291
O   0.021734  -0.060484   0.046680
H  -0.341450   0.400027   0.822883
H  -0.020259   0.642393  -0.607694
3
nstep = 292
O   0.022545  -0.059652   0.047071
H  -0.340684   0.394764   0.832311
H  -0.033997   0.634352  -0.623377
3
nstep = 293
O   0.023418  -0.059060   0.047528
H  -0.340573   0.390579   0.842817
H  -0.048074   0.629070  -0.641197
3
nstep = 294
O   0.024341  -0.058644   0.048028
H  -0.340820   0.387373   0.853339
H  -0.062596   0.625618  -0.659708
3
nstep = 295
O   0.025297  -0.058325   0.048534
H  -0.341127   0.384996   0.862811
H  -0.077587   0.622886  -0.677284
3
nstep = 296
O   0.026268  -0.058027   0.049010
H  -0.341242   0.383299   0.870295
H  -0.093007   0.619818  -0.692391
3
nstep = 297
O   0.027238  -0.057691   0.049423
H  -0.340993   0.382164   0.875081
H  -0.108781   0.615568  -0.703781
3
nstep = 298
O   0.028198  -0.057276   0.049746
H  -0.340298   0.381528   0.876740
H  -0.124828   0.609578  -0.710608
3
nstep = 299
O   0.029142  -0.056770   0.049962
H  -0.339175   0.381398   0.875147
H  -0.141069   0.601608  -0.712472
3
nstep = 300
O   0.030075  -0.056183   0.050064
H  -0.337743   0.381848   0.870501
H  -0.157429   0.591768  -0.709459
3
nstep = 301
O   0.031008  -0.055552   0.050058
H  -0.336209   0.383009   0.863324
H  -0.173878   0.580498  -0.702179
3
nstep = 302
O   0.031960  -0.054931   0.049963
H  -0.334839   0.385051   0.854402
H  -0.190490   0.568524  -0.691734
3
nstep = 303
O   0.032963  -0.054390   0.049811
H  -0.333925   0.388152   0.844701
H  -0.207455   0.556766  -0.679612
3
nstep = 304
O   0.034052  -0.054000   0.049647
H  -0.333733   0.392462   0.835240
H  -0.225066   0.546216  -0.667513
3
nstep = 305
O   0.035259  -0.053820   0.049513
H  -0.334457   0.398054   0.826958
H  -0.243657   0.537756  -0.657090
3
nstep = 306
O   0.036606  -0.053884   0.049446
H  -0.336166   0.404879   0.820581
H  -0.263496   0.531941  -0.649650
3
nstep = 307
O   0.038092  -0.054180   0.049465
H  -0.338771   0.412730   0.816519
H  -0.284663   0.528831  -0.645894
3
nstep = 308
O   0.039688  -0.054655   0.049565
H  -0.342021   0.421236   0.814821
H  -0.306947   0.527930  -0.645796
3
nstep = 309
O   0.041337  -0.055217   0.049722
H  -0.345524   0.429884   0.815198
H  -0.329835   0.528272  -0.648675
3
nstep = 310
O   0.042965  -0.055753   0.049899
H  -0.348806   0.438086   0.817113
H  -0.352597   0.528636  -0.653425
3
nstep = 311
O   0.044489  -0.056147   0.050060
H  -0.351371   0.445249   0.819902
H  -0.374421   0.527780  -0.658793
3
nstep = 312
O   0.045834  -0.056300   0.050174
H  -0.352771   0.450849   0.822901
H  -0.394542   0.524631  -0.663621
3
nstep = 313
O   0.046939  -0.056138   0.050220
H  -0.352648   0.454485   0.825548
H  -0.412344   0.518397  -0.666989
3
nstep = 314
O   0.047764  -0.055615   0.050183
H  -0.350767   0.455912   0.827450
H  -0.427420   0.508612  -0.668303
3
nstep = 315
O   0.048291  -0.054721   0.050061
H  -0.347039   0.455059   0.828421
H  -0.439582   0.495163  -0.667318
3
nstep = 316
O   0.048530  -0.053481   0.049859
H  -0.341537   0.452056   0.828503
H  -0.448902   0.478316  -0.664174
3
nstep = 317
O   0.048518  -0.051952   0.049593
H  -0.334498   0.447226   0.827968
H  -0.455757   0.458684  -0.659389
3
nstep = 318
O   0.048323  -0.050220   0.049289
H  -0.326291   0.441058   0.827278
H  -0.460844   0.437139  -0.653825
3
nstep = 319
O   0.048033  -0.048387   0.048977
H  -0.317377   0.434153   0.827025
H  -0.465123   0.414722  -0.648590
3
nstep = 320
O   0.047750  -0.046561   0.048695
H  -0.308260   0.427154   0.827828
H  -0.469710   0.392502  -0.644879
3
nstep = 321
O   0.047573  -0.044838   0.048475
H  -0.299435   0.420670   0.830224
H  -0.475703   0.371424  -0.643747
3
nstep = 322
O   0.047584  -0.043292   0.048335
H  -0.291335   0.415201   0.834545
H  -0.483970   0.352145  -0.645838
3
nstep = 323
O   0.047830  -0.041959   0.048276
H  -0.284293   0.411080   0.840822
H  -0.494957   0.334951  -0.651170
3
nstep = 324
O   0.048321  -0.040845   0.048274
H  -0.278524   0.408441   0.848744
H  -0.508585   0.319754  -0.659062
3
nstep = 325
O   0.049028  -0.039920   0.048290
H  -0.274118   0.407219   0.857681
H  -0.524295   0.306190  -0.668254
3
nstep = 326
O   0.049894  -0.039141   0.048279
H  -0.271055   0.407192   0.866783
H  -0.541214   0.293752  -0.677177
3
nstep = 327
O   0.050852  -0.038455   0.048201
H  -0.269237   0.408030   0.875114
H  -0.558362   0.281924  -0.684251
3
nstep = 328
O   0.051836  -0.037810   0.048026
H  -0.268518   0.409369   0.881782
H  -0.574826   0.270273  -0.688129
3
nstep = 329
O   0.052791  -0.037166   0.047741
H  -0.268740   0.410861   0.886051
H  -0.589884   0.258483  -0.687835
3
nstep = 330
O   0.053678  -0.036495   0.047343
H  -0.269752   0.412220   0.887415
H  -0.603067   0.246377  -0.682834
3
nstep = 331
O   0.054477  -0.035781   0.046843
H  -0.271426   0.413247   0.885649
H  -0.614178   0.233923  -0.673066
3
nstep = 332
O   0.055189  -0.035024   0.046262
H  -0.273659   0.413853   0.880855
H  -0.623330   0.221221  -0.658971
3
nstep = 333
O   0.055837  -0.034240   0.045628
H  -0.276378   0.414068   0.873471
H  -0.630971   0.208457  -0.641448
3
nstep = 334
O   0.056465  -0.033451   0.044976
H  -0.279544   0.414039   0.864236
H  -0.637869   0.195862  -0.621773
3
nstep = 335
O   0.057137  -0.032687   0.044338
H  -0.283134   0.414008   0.854117
H  -0.645021   0.183660  -0.601449
3
nstep = 336
O   0.057917  -0.031976   0.043742
H  -0.287134   0.414280   0.844208
H  -0.653505   0.172015  -0.582015
3
nstep = 337
O   0.058862  -0.031341   0.043206
H  -0.291505   0.415165   0.835589
H  -0.664248   0.160979  -0.564805
3
nstep = 338
O   0.059998  -0.030793   0.042726
H  -0.296150   0.416914   0.829172
H  -0.677784   0.150450  -0.550723
3
nstep = 339
O   0.061312  -0.030322   0.042288
H  -0.300889   0.419651   0.825559
H  -0.694063   0.140176  -0.540102
3
nstep = 340
O   0.062742  -0.029903   0.041865
H  -0.305432   0.423330   0.824940
H  -0.712404   0.129800  -0.532712
3
nstep = 341
O   0.064191  -0.029498   0.041429
H  -0.309392   0.427718   0.827078
H  -0.731624   0.118930  -0.527875
3
nstep = 342
O   0.065540  -0.029061   0.040961
H  -0.312322   0.432438   0.831376
H  -0.750285   0.107216  -0.524675
3
nstep = 343
O   0.066673  -0.028546   0.040451
H  -0.313774   0.437030   0.837012
H  -0.766965   0.094392  -0.522152
3
nstep = 344
O   0.067490  -0.027916   0.039903
H  -0.313350   0.441026   0.843088
H  -0.780462   0.080308  -0.519459
3
nstep = 345
O   0.067920  -0.027141   0.039328
H  -0.310755   0.444022   0.848773
H  -0.789930   0.064922  -0.515949
3
nstep = 346
O   0.067925  -0.026209   0.038744
H  -0.305834   0.445723   0.853388
H  -0.794937   0.048302  -0.511223
3
nstep = 347
O   0.067509  -0.025119   0.038171
H  -0.298595   0.445978   0.856483
H  -0.795508   0.030616  -0.505152
3
nstep = 348
O   0.066714  -0.023889   0.037630
H  -0.289233   0.444800   0.857875
H  -0.792152   0.012105  -0.497880
3
nstep = 349
O   0.065624  -0.022545   0.037137
H  -0.278109   0.442377   0.857678
H  -0.785845  -0.006968  -0.489800
3
nstep = 350
O   0.064357  -0.021125   0.036705
H  -0.265722   0.439051   0.856281
H  -0.777950  -0.026373  -0.481493
3
nstep = 351
O   0.063048  -0.019666   0.036338
H  -0.252670   0.435281   0.854306
H  -0.770065  -0.045937  -0.473644
3
nstep = 352
O   0.061839  -0.018209   0.036029
H  -0.239600   0.431591   0.852518
H  -0.763797  -0.065565  -0.466904
3
nstep = 353
O   0.060855  -0.016787   0.035756
H  -0.227152   0.428499   0.851707
H  -0.760489  -0.085220  -0.461732
3
nstep = 354
O   0.060181  -0.015429   0.035485
H  -0.215906   0.426434   0.852547
H  -0.760957  -0.104891  -0.458240
3
nstep = 355
O   0.059856  -0.014153   0.035172
H  -0.206332   0.425658   0.855446
H  -0.765328  -0.124523  -0.456120
3
nstep = 356
O   0.059865  -0.012972   0.034769
H  -0.198756   0.426209   0.860438
H  -0.773043  -0.143970  -0.454676
3
nstep = 357
O   0.060150  -0.011889   0.034242
H  -0.193342   0.427890   0.867153
H  -0.783029  -0.162987  -0.452957
3
nstep = 358
O   0.060630  -0.010897   0.033571
H  -0.190093   0.430301   0.874875
H  -0.793958  -0.181261  -0.449948
3
nstep = 359
O   0.061214  -0.009985   0.032758
H  -0.188878   0.432921   0.882677
H  -0.804505  -0.198473  -0.444741
3
nstep = 360
O   0.061815  -0.009136   0.031822
H  -0.189469   0.435195   0.889580
H  -0.813543  -0.214344  -0.436656
3
nstep = 361
O   0.062367  -0.008329   0.030792
H  -0.191580   0.436620   0.894700
H  -0.820256  -0.228680  -0.425300
3
nstep = 362
O   0.062820  -0.007546   0.029706
H  -0.194890   0.436804   0.897363
H  -0.824194  -0.241393  -0.410595
3
nstep = 363
O   0.063151  -0.006770   0.028604
H  -0.199073   0.435518   0.897189
H  -0.825302  -0.252519  -0.392783
3
nstep = 364
O   0.063360  -0.005987   0.027520
H  -0.203806   0.432727   0.894143
H  -0.823924  -0.262245  -0.372400
3
nstep = 365
O   0.063475  -0.005187   0.026483
H  -0.208795   0.428597   0.888562
H  -0.820772  -0.270917  -0.350217
3
nstep = 366
O   0.063541  -0.004361   0.025506
H  -0.213786   0.423491   0.881126
H  -0.816843  -0.279030  -0.327154
3
nstep = 367
O   0.063618  -0.003504   0.024591
H  -0.218576   0.417934   0.872804
H  -0.813274  -0.287182  -0.304184
3
nstep = 368
O   0.063761  -0.002617   0.023721
H  -0.223007   0.412562   0.864740
H  -0.811140  -0.296004  -0.282210
3
nstep = 369
O   0.064014  -0.001706   0.022871
H  -0.226956   0.408036   0.858105
H  -0.811231  -0.306061  -0.261963
3
nstep = 370
O   0.064387  -0.000782   0.022006
H  -0.230306   0.404947   0.853902
H  -0.813849  -0.317753  -0.243923
3
nstep = 371
O   0.064854   0.000138   0.021099
H  -0.232909   0.403716   0.852781
H  -0.818723  -0.331239  -0.228294
3
nstep = 372
O   0.065353   0.001036   0.020138
H  -0.234563   0.404514   0.854904
H  -0.825047  -0.346403  -0.215042
3
nstep = 373
O   0.065793   0.001896   0.019132
H  -0.235010   0.407240   0.859902
H  -0.831651  -0.362890  -0.203947
3
nstep = 374
O   0.066077   0.002707   0.018112
H  -0.233958   0.411547   0.866959
H  -0.837238  -0.380181  -0.194682
3
nstep = 375
O   0.066111   0.003466   0.017123
H  -0.231131   0.416923   0.874979
H  -0.840609  -0.397702  -0.186870
3
nstep = 376
O   0.065824   0.004175   0.016214
H  -0.226320   0.422788   0.882784
H  -0.840827  -0.414909  -0.180140
3
nstep = 377
O   0.065173   0.004841   0.015434
H  -0.219418   0.428578   0.889294
H  -0.837318  -0.431355  -0.174161
3
nstep = 378
O   0.064151   0.005476   0.014817
H  -0.210454   0.433809   0.893652
H  -0.829922  -0.446736  -0.168660
3
nstep = 379
O   0.062784   0.006093   0.014386
H  -0.199604   0.438126   0.895318
H  -0.818908  -0.460924  -0.163429
3
nstep = 380
O   0.061136   0.006709   0.014142
H  -0.187187   0.441330   0.894124
H  -0.804955  -0.473991  -0.158320
3
nstep = 381
O   0.059297   0.007344   0.014063
H  -0.173642   0.443401   0.890294
H  -0.789083  -0.486219  -0.153237
3
nstep = 382
O   0.057379   0.008016   0.014110
H  -0.159491   0.444492   0.884428
H  -0.772540  -0.498074  -0.148116
3
nstep = 383
O   0.055499   0.008744   0.014220
H  -0.145303   0.444910   0.877448
H  -0.756639  -0.510133  -0.142898
3
nstep = 384
O   0.053765   0.009537   0.014318
H  -0.131648   0.445072   0.870492
H  -0.742558  -0.522979  -0.137501
3
nstep = 385
O   0.052264   0.010395   0.014318
H  -0.119045   0.445430   0.864762
H  -0.731144  -0.537063  -0.131784
3
nstep = 386
O   0.051046   0.011306   0.014142
H  -0.107926   0.446369   0.861330
H  -0.722771  -0.552576  -0.125524
3
nstep = 387
O   0.050121   0.012247   0.013723
H  -0.098602   0.448107   0.860930
H  -0.717299  -0.569374  -0.118431
3
nstep = 388
O   0.049464   0.013190   0.013028
H  -0.091247   0.450616   0.863801
H  -0.714143  -0.586979  -0.110173
3
nstep = 389
O   0.049022   0.014109   0.012056
H  -0.085897   0.453598   0.869621
H  -0.712422  -0.604667  -0.100439
3
nstep = 390
O   0.048727   0.014985   0.010842
H  -0.082461   0.456539   0.877582
H  -0.711142  -0.621609  -0.088984
3
nstep = 391
O   0.048509   0.015806   0.009449
H  -0.080746   0.458813   0.886562
H  -0.709360  -0.637019  -0.075672
3
nstep = 392
O   0.048302   0.016571   0.007952
H  -0.080487   0.459807   0.895339
H  -0.706303  -0.650266  -0.060493
3
nstep = 393
O   0.048053   0.017288   0.006428
H  -0.081376   0.459025   0.902785
H  -0.701439  -0.660946  -0.043565
3
nstep = 394
O   0.047727   0.017965   0.004949
H  -0.083085   0.456161   0.908010
H  -0.694506  -0.668920  -0.025126
3
nstep = 395
O   0.047302   0.018617   0.003571
H  -0.085281   0.451145   0.910455
H  -0.685524  -0.674332  -0.005519
3
nstep = 396
O   0.046778   0.019258   0.002330
H  -0.087641   0.444168   0.909952
H  -0.674771  -0.677610   0.014839
3
nstep = 397
O   0.046165   0.019903   0.001240
H  -0.089867   0.435669   0.906744
H  -0.662743  -0.679431   0.035486
3
nstep = 398
O   0.045488   0.020564   0.000290
H  -0.091698   0.426317   0.901471
H  -0.650078  -0.680663   0.055962
3
nstep = 399
O   0.044775   0.021249  -0.000554
H  -0.092915   0.416951   0.895101
H  -0.637455  -0.682259   0.075829
3
nstep = 400
O   0.044054   0.021957  -0.001340
H  -0.093349   0.408502   0.888813
H  -0.625476  -0.685133   0.094696
3
nstep = 401
O   0.043341   0.022676  -0.002124
H  -0.092875   0.401883   0.883818
H  -0.614551  -0.690013   0.112232
3
nstep = 402
O   0.042641   0.023384  -0.002951
H  -0.091394   0.397865   0.881127
H  -0.604823  -0.697325   0.128164
3
nstep = 403
O   0.041937   0.024053  -0.003846
H  -0.088823   0.396960   0.881341
H  -0.596139  -0.707125   0.142269
3
nstep = 404
O   0.041201   0.024652  -0.004799
H  -0.085085   0.399336   0.884492
H  -0.588103  -0.719082   0.154366
3
nstep = 405
O   0.040395   0.025152  -0.005766
H  -0.080116   0.404794   0.890011
H  -0.580163  -0.732550   0.164323
3
nstep = 406
O   0.039477   0.025536  -0.006679
H  -0.073882   0.412807   0.896852
H  -0.571715  -0.746695   0.172086
3
nstep = 407
O   0.038415   0.025793  -0.007458
H  -0.066395   0.422636   0.903711
H  -0.562210  -0.760645   0.177695
3
nstep = 408
O   0.037187   0.025928  -0.008031
H  -0.057725   0.433446   0.909275
H  -0.551230  -0.773619   0.181286
3
nstep = 409
O   0.035786   0.025955  -0.008340
H  -0.048009   0.444421   0.912423
H  -0.538539  -0.785022   0.183086
3
nstep = 410
O   0.034224   0.025897  -0.008356
H  -0.037440   0.454841   0.912364
H  -0.524103  -0.794505   0.183409
3
nstep = 411
O   0.032524   0.025783  -0.008081
H  -0.026262   0.464143   0.908719
H  -0.508088  -0.801989   0.182643
3
nstep = 412
O   0.030726   0.025650  -0.007545
H  -0.014750   0.471958   0.901558
H  -0.490835  -0.807673   0.181240
3
nstep = 413
O   0.028877   0.025534  -0.006814
H  -0.003184   0.478142   0.891402
H  -0.472814  -0.812006   0.179696
3
nstep = 414
O   0.027026   0.025470  -0.005977
H   0.008178   0.482782   0.879189
H  -0.454557  -0.815622   0.178519
3
nstep = 415
O   0.025218   0.025484  -0.005145
H   0.019123   0.486183   0.866187
H  -0.436582  -0.819242   0.178201
3
nstep = 416
O   0.023490   0.025589  -0.004436
H   0.029503   0.488813   0.853861
H  -0.419315  -0.823549   0.179184
3
nstep = 417
O   0.021864   0.025783  -0.003964
H   0.039243   0.491205   0.843672
H  -0.403029  -0.829056   0.181828
3
nstep = 418
O   0.020344   0.026053  -0.003823
H   0.048334   0.493831   0.836847
H  -0.387805  -0.836003   0.186391
3
nstep = 419
O   0.018923   0.026377  -0.004068
H   0.056810   0.496961   0.834143
H  -0.373545  -0.844303   0.193016
3
nstep = 420
O   0.017584   0.026729  -0.004709
H   0.064710   0.500564   0.835692
H  -0.360014  -0.853548   0.201718
3
nstep = 421
O   0.016304   0.027092  -0.005705
H   0.072057   0.504297   0.840964
H  -0.346894  -0.863086   0.212382
3
nstep = 422
O   0.015064   0.027452  -0.006975
H   0.078857   0.507583   0.848895
H  -0.333840  -0.872139   0.224778
3
nstep = 423
O   0.013841   0.027804  -0.008414
H   0.085098   0.509763   0.858115
H  -0.320527  -0.879941   0.238587
3
nstep = 424
O   0.012622   0.028143  -0.009910
H   0.090769   0.510236   0.867199
H  -0.306693  -0.885840   0.253429
3
nstep = 425
O   0.011395   0.028468  -0.011356
H   0.095871   0.508578   0.874875
H  -0.292162  -0.889379   0.268888
3
nstep = 426
O   0.010154   0.028776  -0.012664
H   0.100428   0.504611   0.880162
H  -0.276861  -0.890348   0.284535
3
nstep = 427
O   0.008897   0.029066  -0.013771
H   0.104500   0.498437   0.882451
H  -0.260817  -0.888805   0.299958
3
nstep = 428
O   0.007625   0.029332  -0.014641
H   0.108185   0.490446   0.881557
H  -0.244149  -0.885079   0.314774
3
nstep = 429
O   0.006341   0.029571  -0.015269
H   0.111629   0.481294   0.877719
H  -0.227047  -0.879748   0.328656
3
nstep = 430
O   0.005048   0.029775  -0.015679
H   0.115018   0.471866   0.871584
H  -0.209745  -0.873588   0.341344
3
nstep = 431
O   0.003746   0.029936  -0.015919
H   0.118576   0.463199   0.864123
H  -0.192482  -0.867489   0.352648
3
nstep = 432
O   0.002435   0.030040  -0.016054
H   0.122548   0.456385   0.856494
H  -0.175473  -0.862347   0.362442
3
nstep = 433
O   0.001109   0.030075  -0.016151
H   0.127169   0.452436   0.849845
H  -0.158875  -0.858947   0.370650
3
nstep = 434
O  -0.000239   0.030025  -0.016264
H   0.132629   0.452137   0.845078
H  -0.142775  -0.857849   0.377222
3
nstep = 435
O  -0.001613   0.029879  -0.016418
H   0.139027   0.455923   0.842642
H  -0.127190  -0.859305   0.382114
3
nstep = 436
O  -0.003012   0.029633  -0.016601
H   0.146332   0.463774   0.842409
H  -0.112105  -0.863219   0.385271
3
nstep = 437
O  -0.004429   0.029289  -0.016767
H   0.154375   0.475204   0.843692
H  -0.097476  -0.869151   0.386653
3
nstep = 438
O  -0.005851   0.028859  -0.016849
H   0.162877   0.489350   0.845406
H  -0.083227  -0.876411   0.386248
3
nstep = 439
O  -0.007263   0.028358  -0.016772
H   0.171508   0.505132   0.846320
H  -0.069268  -0.884174   0.384099
3
nstep = 440
O  -0.008650   0.027805  -0.016471
H   0.179932   0.521415   0.845293
H  -0.055505  -0.891610   0.380310
3
nstep = 441
O  -0.009998   0.027221  -0.015903
H   0.187857   0.537141   0.841448
H  -0.041853  -0.897992   0.375067
3
nstep = 442
O  -0.011299   0.026626  -0.015053
H   0.195067   0.551432   0.834277
H  -0.028242  -0.902764   0.368634
3
nstep = 443
O  -0.012550   0.026039  -0.013936
H   0.201447   0.563654   0.823687
H  -0.014611  -0.905595   0.361357
3
nstep = 444
O  -0.013753   0.025476  -0.012599
H   0.206996   0.573458   0.810008
H  -0.000907  -0.906398   0.353648
3
nstep = 445
O  -0.014921   0.024950  -0.011117
H   0.211841   0.580806   0.793971
H   0.012925  -0.905323   0.345973
3
nstep = 446
O  -0.016072   0.024465  -0.009587
H   0.216233   0.585980   0.776646
H   0.026957  -0.902734   0.338819
3
nstep = 447
O  -0.017236   0.024018  -0.008120
H   0.220536   0.589538   0.759334
H   0.041277  -0.899146   0.332658
3
nstep = 448
O  -0.018447   0.023600  -0.006829
H   0.225190   0.592232   0.743423
H   0.055998  -0.895153   0.327915
3
nstep = 449
O  -0.019742   0.023197  -0.005815
H   0.230649   0.594864   0.730177
H   0.071251  -0.891331   0.324938
3
nstep = 450
O  -0.021153   0.022795  -0.005152
H   0.237308   0.598103   0.720534
H   0.087168  -0.888142   0.323964
3
nstep = 451
O  -0.022702   0.022389  -0.004872
H   0.245407   0.602317   0.714921
H   0.103854  -0.885858   0.325106
3
nstep = 452
O  -0.024393   0.021982  -0.004964
H   0.254970   0.607463   0.713168
H   0.121352  -0.884500   0.328326
3
nstep = 453
O  -0.026211   0.021588  -0.005369
H   0.265783   0.613108   0.714544
H   0.139623  -0.883832   0.333430
3
nstep = 454
O  -0.028122   0.021220  -0.005996
H   0.277445   0.618552   0.717919
H   0.158546  -0.883396   0.340081
3
nstep = 455
O  -0.030083   0.020891  -0.006734
H   0.289442   0.623022   0.721997
H   0.177928  -0.882599   0.347826
3
nstep = 456
O  -0.032044   0.020604  -0.007474
H   0.301233   0.625835   0.725523
H   0.197512  -0.880820   0.356139
3
nstep = 457
O  -0.033956   0.020354  -0.008115
H   0.312323   0.626527   0.727442
H   0.217001  -0.877513   0.364470
3
nstep = 458
O  -0.035773   0.020128  -0.008576
H   0.322311   0.624920   0.726996
H   0.236086  -0.872292   0.372285
3
nstep = 459
O  -0.037460   0.019908  -0.008800
H   0.330930   0.621151   0.723766
H   0.254471  -0.864996   0.379104
3
nstep = 460
O  -0.038996   0.019670  -0.008760
H   0.338067   0.615676   0.717694
H   0.271904  -0.855721   0.384536
3
nstep = 461
O  -0.040371   0.019392  -0.008456
H   0.343775   0.609243   0.709069
H   0.288202  -0.844835   0.388298
3
nstep = 462
O  -0.041594   0.019049  -0.007915
H   0.348272   0.602844   0.698486
H   0.303273  -0.832946   0.390233
3
nstep = 463
O  -0.042688   0.018619  -0.007188
H   0.351915   0.597630   0.686765
H   0.317135  -0.820855   0.390312
3
nstep = 464
O  -0.043689   0.018086  -0.006336
H   0.355147   0.594781   0.674820
H   0.329915  -0.809472   0.388623
3
nstep = 465
O  -0.044637   0.017440  -0.005422
H   0.358408   0.595345   0.663491
H   0.341824  -0.799699   0.385340
3
nstep = 466
O  -0.045570   0.016684  -0.004500
H   0.362030   0.600059   0.653370
H   0.353126  -0.792318   0.380694
3
nstep = 467
O  -0.046512   0.015835  -0.003596
H   0.366152   0.609188   0.644682
H   0.364069  -0.787869   0.374929
3
nstep = 468
O  -0.047466   0.014925  -0.002715
H   0.370662   0.622425   0.637236
H   0.374831  -0.786551   0.368271
3
nstep = 469
O  -0.048418   0.013994  -0.001832
H   0.375230   0.638927   0.630482
H   0.385491  -0.788157   0.360895
3
nstep = 470
O  -0.049337   0.013082  -0.000906
H   0.379399   0.657470   0.623659
H   0.396023  -0.792105   0.352911
3
nstep = 471
O  -0.050186   0.012222   0.000108
H   0.382695   0.676664   0.615978
H   0.406309  -0.797537   0.344372
3
nstep = 472
O  -0.050930   0.011436   0.001250
H   0.384726   0.695158   0.606770
H   0.416182  -0.803453   0.335305
3
nstep = 473
O  -0.051542   0.010734   0.002547
H   0.385247   0.711790   0.595589
H   0.425465  -0.808847   0.325737
3
nstep = 474
O  -0.052012   0.010113   0.004006
H   0.384204   0.725700   0.582253
H   0.434022  -0.812825   0.315729
3
nstep = 475
O  -0.052344   0.009562   0.005614
H   0.381737   0.736388   0.566854
H   0.441797  -0.814690   0.305387
3
nstep = 476
O  -0.052562   0.009059   0.007341
H   0.378188   0.743745   0.549746
H   0.448837  -0.814001   0.294875
3
nstep = 477
O  -0.052709   0.008577   0.009135
H   0.374074   0.748061   0.531506
H   0.455312  -0.810604   0.284408
3
nstep = 478
O  -0.052846   0.008083   0.010935
H   0.370060   0.749999   0.512875
H   0.461518  -0.804642   0.274239
3
nstep = 479
O  -0.053046   0.007543   0.012673
H   0.366896   0.750515   0.494671
H   0.467871  -0.796528   0.264635
3
nstep = 480
O  -0.053386   0.006929   0.014283
H   0.365333   0.750722   0.477679
H   0.474878  -0.786898   0.255858
3
nstep = 481
O  -0.053942   0.006219   0.015713
H   0.366014   0.751687   0.462525
H   0.483092  -0.776512   0.248135
3
nstep = 482
O  -0.054773   0.005413   0.016929
H   0.369366   0.754219   0.449574
H   0.493041  -0.766148   0.241634
3
nstep = 483
O  -0.055912   0.004529   0.017923
H   0.375499   0.758682   0.438865
H   0.505128  -0.756459   0.236439
3
nstep = 484
O  -0.057354   0.003601   0.018714
H   0.384167   0.764920   0.430116
H   0.519535  -0.747855   0.232524
3
nstep = 485
O  -0.059056   0.002674   0.019346
H   0.394798   0.772317   0.422789
H   0.536139  -0.740419   0.229742
3
nstep = 486
O  -0.060941   0.001788   0.019877
H   0.406593   0.779973   0.416204
H   0.554503  -0.733898   0.227834
3
nstep = 487
O  -0.062908   0.000972   0.020372
H   0.418653   0.786920   0.409666
H   0.573917  -0.727794   0.226454
3
nstep = 488
O  -0.064848   0.000241   0.020893
H   0.430101   0.792311   0.402561
H   0.593494  -0.721490   0.225218
3
nstep = 489
O  -0.066652  -0.000404   0.021494
H   0.440170   0.795549   0.394423
H   0.612293  -0.714399   0.223747
3
nstep = 490
O  -0.068229  -0.000975   0.022213
H   0.448271   0.796362   0.384956
H   0.629432  -0.706072   0.221704
3
nstep = 491
O  -0.069511  -0.001492   0.023075
H   0.454023   0.794830   0.374046
H   0.644189  -0.696284   0.218824
3
nstep = 492
O  -0.070457  -0.001977   0.024088
H   0.457272   0.791386   0.361745
H   0.656068  -0.685065   0.214925
3
nstep = 493
O  -0.071056  -0.002461   0.025243
H   0.458092   0.786788   0.348260
H   0.664845  -0.672725   0.209921
3
nstep = 494
O  -0.071334  -0.002973   0.026521
H   0.456771   0.782067   0.333911
H   0.670603  -0.659822   0.203820
3
nstep = 495
O  -0.071341  -0.003538   0.027892
H   0.453759   0.778416   0.319082
H   0.673733  -0.647127   0.196714
3
nstep = 496
O  -0.071153  -0.004176   0.029322
H   0.449587   0.777035   0.304151
H   0.674901  -0.635535   0.188761
3
nstep = 497
O  -0.070856  -0.004893   0.030780
H   0.444763   0.778941   0.289423
H   0.674973  -0.625965   0.180162
3
nstep = 498
O  -0.070532  -0.005678   0.032241
H   0.439657   0.784760   0.275079
H   0.674885  -0.619227   0.171129
3
nstep = 499
O  -0.070243  -0.006501   0.033691
H   0.434434   0.794576   0.261161
H   0.675490  -0.615883   0.161858
3
nstep = 500
O  -0.070025  -0.007317   0.035124
H   0.429040   0.807864   0.247582
H   0.677392  -0.616114   0.152507
3
nstep = 501
O  -0.069878  -0.008078   0.036545
H   0.423253   0.823578   0.234174
H   0.680825  -0.619641   0.143173
3
nstep = 502
O  -0.069773  -0.008744   0.037965
H   0.416780   0.840347   0.220737
H   0.685625  -0.625755   0.133891
3
nstep = 503
O  -0.069664  -0.009288   0.039395
H   0.409355   0.856712   0.207087
H   0.691300  -0.633420   0.124657
3
nstep = 504
O  -0.069497  -0.009701   0.040846
H   0.400817   0.871338   0.193098
H   0.697166  -0.641442   0.115443
3
nstep = 505
O  -0.069227  -0.009991   0.042321
H   0.391157   0.883172   0.178707
H   0.702509  -0.648633   0.106225
3
nstep = 506
O  -0.068825  -0.010181   0.043823
H   0.380521   0.891533   0.163914
H   0.706713  -0.653948   0.096991
3
nstep = 507
O  -0.068284  -0.010306   0.045347
H   0.369214   0.896157   0.148771
H   0.709360  -0.656581   0.087745
3
nstep = 508
O  -0.067620  -0.010406   0.046887
H   0.357675   0.897203   0.133366
H   0.710286  -0.656029   0.078507
3
nstep = 509
O  -0.066877  -0.010527   0.048435
H   0.346451   0.895238   0.117810
H   0.709611  -0.652121   0.069307
3
nstep = 510
O  -0.066117  -0.010716   0.049980
H   0.336147   0.891178   0.102211
H   0.707752  -0.645039   0.060174
3
nstep = 511
O  -0.065420  -0.011013   0.051519
H   0.327360   0.886178   0.086643
H   0.705395  -0.635293   0.051121
3
nstep = 512
O  -0.064876  -0.011445   0.053050
H   0.320600   0.881463   0.071134
H   0.703445  -0.623666   0.042133
3
nstep = 513
O  -0.064568  -0.012021   0.054578
H   0.316209   0.878123   0.055655
H   0.702918  -0.611110   0.033166
3
nstep = 514
O  -0.064566  -0.012727   0.056111
H   0.314299   0.876907   0.040143
H   0.704790  -0.598598   0.024147
3
nstep = 515
O  -0.064905  -0.013528   0.057659
H   0.314717   0.878087   0.024526
H   0.709801  -0.586958   0.014994
3
nstep = 516
O  -0.065579  -0.014376   0.059229
H   0.317044   0.881414   0.008767
H   0.718253  -0.576719   0.005639
3
nstep = 517
O  -0.066532  -0.015219   0.060821
H   0.320656   0.886208  -0.007117
H   0.729889  -0.568024  -0.003941
3
nstep = 518
O  -0.067667  -0.016012   0.062427
H   0.324802   0.891524  -0.023048
H   0.743898  -0.560651  -0.013713
3
nstep = 519
O  -0.068858  -0.016722   0.064034
H   0.328703   0.896361  -0.038900
H   0.759061  -0.554122  -0.023574
3
nstep = 520
O  -0.069973  -0.017330   0.065623
H   0.331634   0.899833  -0.054519
H   0.773969  -0.547867  -0.033373
3
nstep = 521
O  -0.070888  -0.017828   0.067172
H   0.332987   0.901293  -0.069748
H   0.787249  -0.541362  -0.042925
3
nstep = 522
O  -0.071501  -0.018218   0.068661
H   0.332301   0.900400  -0.084455
H   0.797743  -0.534233  -0.052041
3
nstep = 523
O  -0.071742  -0.018510   0.070074
H   0.329281   0.897151  -0.098551
H   0.804628  -0.526309  -0.060555
3
nstep = 524
O  -0.071578  -0.018722   0.071400
H   0.323803   0.891881  -0.111996
H   0.807475  -0.517649  -0.068333
3
nstep = 525
O  -0.071011  -0.018876   0.072636
H   0.315913   0.885238  -0.124811
H   0.806292  -0.508545  -0.075293
3
nstep = 526
O  -0.070082  -0.018997   0.073786
H   0.305806   0.878130  -0.137082
H   0.801544  -0.499503  -0.081421
3
nstep = 527
O  -0.068868  -0.019108   0.074864
H   0.293791   0.871611  -0.148968
H   0.794124  -0.491193  -0.086793
3
nstep = 528
O  -0.067466  -0.019229   0.075895
H   0.280223   0.866722  -0.160682
H   0.785271  -0.484380  -0.091572
3
nstep = 529
O  -0.065990  -0.019363   0.076908
H   0.265452   0.864319  -0.172452
H   0.776418  -0.479825  -0.096000
3
nstep = 530
O  -0.064544  -0.019503   0.077931
H   0.249768   0.864897  -0.184468
H   0.768973  -0.478161  -0.100360
3
nstep = 531
O  -0.063214  -0.019628   0.078989
H   0.233393   0.868474  -0.196830
H   0.764063  -0.479749  -0.104924
3
nstep = 532
O  -0.062047  -0.019708   0.080093
H   0.216488   0.874569  -0.209521
H   0.762302  -0.484555  -0.109896
3
nstep = 533
O  -0.061050  -0.019719   0.081241
H   0.199188   0.882281  -0.222408
H   0.763652  -0.492101  -0.115370
3
nstep = 534
O  -0.060191  -0.019642   0.082417
H   0.181629   0.890458  -0.235280
H   0.767467  -0.501511  -0.121317
3
nstep = 535
O  -0.059413  -0.019473   0.083599
H   0.163971   0.897901  -0.247899
H   0.772676  -0.511654  -0.127614
3
nstep = 536
O  -0.058651  -0.019221   0.084763
H   0.146408   0.903535  -0.260052
H   0.778039  -0.521323  -0.134086
3
nstep = 537
O  -0.057844  -0.018903   0.085888
H   0.129160   0.906532  -0.271587
H   0.782384  -0.529402  -0.140557
3
nstep = 538
O  -0.056950  -0.018545   0.086963
H   0.112465   0.906383  -0.282443
H   0.784771  -0.534981  -0.146889
3
nstep = 539
O  -0.055945  -0.018176   0.087984
H   0.096562   0.902927  -0.292665
H   0.784598  -0.537431  -0.153009
3
nstep = 540
O  -0.054831  -0.017827   0.088962
H   0.081682   0.896352  -0.302400
H   0.781643  -0.536442  -0.158918
3
nstep = 541
O  -0.053631  -0.017528   0.089917
H   0.068037   0.887177  -0.311893
H   0.776100  -0.532047  -0.164707
3
nstep = 542
O  -0.052395  -0.017305   0.090882
H   0.055780   0.876198  -0.321477
H   0.768570  -0.524631  -0.170556
3
nstep = 543
O  -0.051185  -0.017176   0.091897
H   0.044977   0.864385  -0.331544
H   0.760016  -0.514894  -0.176743
3
nstep = 544
O  -0.050076  -0.017143   0.093012
H   0.035588   0.852747  -0.342498
H   0.751669  -0.503778  -0.183619
3
nstep = 545
O  -0.049143  -0.017197   0.094270
H   0.027468   0.842174  -0.354682
H   0.744854  -0.492340  -0.191569
3
nstep = 546
O  -0.048444  -0.017315   0.095707
H   0.020380   0.833302  -0.368307
H   0.740763  -0.481587  -0.200938
3
nstep = 547
O  -0.048011  -0.017465   0.097337
H   0.014019   0.826410  -0.383386
H   0.740194  -0.472296  -0.211930
3
nstep = 548
O  -0.047834  -0.017614   0.099143
H   0.008047   0.821393  -0.399700
H   0.743332  -0.464880  -0.224510
3
nstep = 549
O  -0.047860  -0.017736   0.101077
H   0.002119   0.817810  -0.416808
H   0.749678  -0.459346  -0.238360
3
nstep = 550
O  -0.048002  -0.017809   0.103067
H  -0.004088   0.814988  -0.434108
H   0.758155  -0.455357  -0.252898
3
nstep = 551
O  -0.048154  -0.017820   0.105024
H  -0.010864   0.812167  -0.450932
H   0.767356  -0.452372  -0.267376
3
nstep = 552
O  -0.048209  -0.017759   0.106856
H  -0.018448   0.808631  -0.466625
H   0.775822  -0.449807  -0.280996
3
nstep = 553
O  -0.048075  -0.017623   0.108483
H  -0.027037   0.803806  -0.480632
H   0.782272  -0.447150  -0.293025
3
nstep = 554
O  -0.047684  -0.017413   0.109843
H  -0.036784   0.797328  -0.492549
H   0.785756  -0.444042  -0.302874
3
nstep = 555
O  -0.046993  -0.017130   0.110898
H  -0.047806   0.789071  -0.502153
H   0.785726  -0.440308  -0.310145
3
nstep = 556
O  -0.045991  -0.016782   0.111633
H  -0.060177   0.779172  -0.509412
H   0.782071  -0.435978  -0.314653
3
nstep = 557
O  -0.044699  -0.016378   0.112064
H  -0.073923   0.768022  -0.514495
H   0.775145  -0.431289  -0.316457
3
nstep = 558
O  -0.043167  -0.015929   0.112233
H  -0.089038   0.756213  -0.517771
H   0.765752  -0.426666  -0.315882
3
nstep = 559
O  -0.041471  -0.015443   0.112209
H  -0.105506   0.744455  -0.519772
H   0.755078  -0.422683  -0.313501
3
nstep = 560
O  -0.039701  -0.014924   0.112080
H  -0.123304   0.733465  -0.521124
H   0.744560  -0.419997  -0.310085
3
nstep = 561
O  -0.037954  -0.014370   0.111939
H  -0.142385   0.723850  -0.522448
H   0.735687  -0.419250  -0.306504
3
nstep = 562
O  -0.036315  -0.013774   0.111871
H  -0.162657   0.716000  -0.524270
H   0.729739  -0.420936  -0.303590
3
nstep = 563
O  -0.034846  -0.013129   0.111937
H  -0.183944   0.710003  -0.526937
H   0.727513  -0.425264  -0.301989
3
nstep = 564
O  -0.033570  -0.012431   0.112168
H  -0.205962   0.705627  -0.530571
H   0.729124  -0.432047  -0.302044
3
nstep = 565
O  -0.032476  -0.011686   0.112557
H  -0.228314   0.702352  -0.535076
H   0.733971  -0.440689  -0.303757
3
nstep = 566
O  -0.031521  -0.010906   0.113069
H  -0.250523   0.699464  -0.540185
H   0.740887  -0.450282  -0.306843
3
nstep = 567
O  -0.030643  -0.010108   0.113654
H  -0.272082   0.696172  -0.545540
H   0.748412  -0.459764  -0.310851
3
nstep = 568
O  -0.029784  -0.009309   0.114258
H  -0.292506   0.691726  -0.550766
H   0.755082  -0.468101  -0.315292
3
nstep = 569
O  -0.028889  -0.008525   0.114835
H  -0.311381   0.685504  -0.555544
H   0.759644  -0.474421  -0.319739
3
nstep = 570
O  -0.027922  -0.007768   0.115351
H  -0.328399   0.677070  -0.559659
H   0.761193  -0.478097  -0.323889
3
nstep = 571
O  -0.026864  -0.007046   0.115793
H  -0.343374   0.666206  -0.563025
H   0.759234  -0.478789  -0.327597
3
nstep = 572
O  -0.025714  -0.006362   0.116166
H  -0.356249   0.652939  -0.565699
H   0.753714  -0.476463  -0.330884
3
nstep = 573
O  -0.024493  -0.005716   0.116494
H  -0.367113   0.637545  -0.567882
H   0.745041  -0.471410  -0.333944
3
nstep = 574
O  -0.023237  -0.005100   0.116820
H  -0.376225   0.620501  -0.569909
H   0.734056  -0.464223  -0.337143
3
nstep = 575
O  -0.021995  -0.004500   0.117204
H  -0.384002   0.602429  -0.572207
H   0.721952  -0.455748  -0.340993
3
nstep = 576
O  -0.020819  -0.003897   0.117713
H  -0.390984   0.584014  -0.575243
H   0.710127  -0.446983  -0.346087
3
nstep = 577
O  -0.019761  -0.003269   0.118407
H  -0.397768   0.565918  -0.579441
H   0.699973  -0.438931  -0.352996
3
nstep = 578
O  -0.018853  -0.002598   0.119331
H  -0.404933   0.548686  -0.585099
H   0.692621  -0.432434  -0.362124
3
nstep = 579
O  -0.018106  -0.001874   0.120495
H  -0.412957   0.532681  -0.592303
H   0.688696  -0.428013  -0.373554
3
nstep = 580
O  -0.017500  -0.001099   0.121868
H  -0.422148   0.518041  -0.600867
H   0.688189  -0.425778  -0.386950
3
nstep = 581
O  -0.016990  -0.000284   0.123373
H  -0.432605   0.504676  -0.610330
H   0.690480  -0.425443  -0.401566
3
nstep = 582
O  -0.016516   0.000550   0.124902
H  -0.444233   0.492309  -0.620000
H   0.694527  -0.426435  -0.416368
3
nstep = 583
O  -0.016018   0.001386   0.126334
H  -0.456790   0.480549  -0.629059
H   0.699115  -0.428048  -0.430221
3
nstep = 584
O  -0.015444   0.002206   0.127550
H  -0.469949   0.468975  -0.636674
H   0.703094  -0.429596  -0.442062
3
nstep = 585
O  -0.014758   0.002999   0.128451
H  -0.483375   0.457204  -0.642106
H   0.705541  -0.430508  -0.451038
3
nstep = 586
O  -0.013940   0.003758   0.128964
H  -0.496778   0.444943  -0.644784
H   0.705850  -0.430392  -0.456575
3
nstep = 587
O  -0.012987   0.004482   0.129053
H  -0.509945   0.432025  -0.644362
H   0.703768  -0.429061  -0.458415
3
nstep = 588
O  -0.011914   0.005175   0.128717
H  -0.522758   0.418437  -0.640756
H   0.699422  -0.426551  -0.456641
3
nstep = 589
O  -0.010754   0.005843   0.127996
H  -0.535217   0.404309  -0.634165
H   0.693317  -0.423123  -0.451693
3
nstep = 590
O  -0.009550   0.006503   0.126968
H  -0.547462   0.389873  -0.625061
H   0.686295  -0.419245  -0.444349
3
nstep = 591
O  -0.008353   0.007175   0.125741
H  -0.559770   0.375417  -0.614133
H   0.679450  -0.415543  -0.435654
3
nstep = 592
O  -0.007215   0.007885   0.124442
H  -0.572506   0.361240  -0.602208
H   0.673981  -0.412718  -0.426796
3
nstep = 593
O  -0.006181   0.008657   0.123198
H  -0.586061   0.347598  -0.590157
H   0.670988  -0.411425  -0.418939
3
nstep = 594
O  -0.005277   0.009509   0.122117
H  -0.600765   0.334657  -0.578782
H   0.671230  -0.412126  -0.413025
3
nstep = 595
O  -0.004506   0.010450   0.121275
H  -0.616787   0.322451  -0.568715
H   0.674915  -0.414964  -0.409617
3
nstep = 596
O  -0.003845   0.011470   0.120701
H  -0.634052   0.310868  -0.560337
H   0.681608  -0.419702  -0.408813
3
nstep = 597
O  -0.003254   0.012549   0.120382
H  -0.652212   0.299659  -0.553745
H   0.690303  -0.425759  -0.410293
3
nstep = 598
O  -0.002683   0.013659   0.120268
H  -0.670673   0.288473  -0.548764
H   0.699631  -0.432340  -0.413451
3
nstep = 599
O  -0.002089   0.014773   0.120291
H  -0.688684   0.276911  -0.545019
H   0.708138  -0.438600  -0.417568
3
nstep = 600
O  -0.001440   0.015867   0.120378
H  -0.705442   0.264587  -0.542022
H   0.714512  -0.443778  -0.421961
3
nstep = 601
O  -0.000720   0.016925   0.120464
H  -0.720200   0.251179  -0.539272
H   0.717747  -0.447301  -0.426083
3
nstep = 602
O   0.000073   0.017941   0.120498
H  -0.732359   0.236456  -0.536325
H   0.717222  -0.448823  -0.429576
3
nstep = 603
O   0.000926   0.018914   0.120451
H  -0.741526   0.220316  -0.532851
H   0.712739  -0.448251  -0.432292
3
nstep = 604
O   0.001816   0.019852   0.120315
H  -0.747561   0.202797  -0.528670
H   0.704540  -0.445749  -0.434306
3
nstep = 605
O   0.002710   0.020772   0.120109
H  -0.750628   0.184068  -0.523768
H   0.693302  -0.441738  -0.435910
3
nstep = 606
O   0.003573   0.021697   0.119872
H  -0.751200   0.164385  -0.518288
H   0.680071  -0.436851  -0.437593
3
nstep = 607
O   0.004370   0.022655   0.119660
H  -0.750038   0.144064  -0.512510
H   0.666147  -0.431867  -0.439982
3
nstep = 608
O   0.005077   0.023678   0.119538
H  -0.748111   0.123433  -0.506802
H   0.652914  -0.427601  -0.443733
3
nstep = 609
O   0.005681   0.024790   0.119564
H  -0.746494   0.102804  -0.501559
H   0.641626  -0.424760  -0.449388
3
nstep = 610
O   0.006191   0.026003   0.119775
H  -0.746212   0.082440  -0.497109
H   0.633193  -0.423805  -0.457216
3
nstep = 611
O   0.006630   0.027311   0.120174
H  -0.748080   0.062538  -0.493627
H   0.628028  -0.424838  -0.467089
3
nstep = 612
O   0.007037   0.028690   0.120723
H  -0.752558   0.043231  -0.491050
H   0.626006  -0.427586  -0.478452
3
nstep = 613
O   0.007447   0.030096   0.121346
H  -0.759666   0.024606  -0.489056
H   0.626552  -0.431461  -0.490408
3
nstep = 614
O   0.007889   0.031479   0.121940
H  -0.769003   0.006715  -0.487087
H   0.628817  -0.435698  -0.501884
3
nstep = 615
O   0.008376   0.032787   0.122396
H  -0.779844  -0.010402  -0.484444
H   0.631867  -0.439506  -0.511821
3
nstep = 616
O   0.008905   0.033974   0.122612
H  -0.791298  -0.026706  -0.480398
H   0.634851  -0.442189  -0.519327
3
nstep = 617
O   0.009462   0.035004   0.122509
H  -0.802458  -0.042158  -0.474301
H   0.637105  -0.443229  -0.523775
3
nstep = 618
O   0.010022   0.035858   0.122037
H  -0.812525  -0.056720  -0.465665
H   0.638213  -0.442327  -0.524852
3
nstep = 619
O   0.010556   0.036529   0.121180
H  -0.820894  -0.070358  -0.454223
H   0.638033  -0.439427  -0.522581
3
nstep = 620
O   0.011034   0.037029   0.119961
H  -0.827214  -0.083058  -0.439971
H   0.636709  -0.434724  -0.517333
3
nstep = 621
O   0.011426   0.037387   0.118440
H  -0.831438  -0.094853  -0.423162
H   0.634661  -0.428656  -0.509808
3
nstep = 622
O   0.011708   0.037649   0.116708
H  -0.833833  -0.105850  -0.404277
H   0.632539  -0.421857  -0.500974
3
nstep = 623
O   0.011866   0.037875   0.114875
H  -0.834953  -0.116239  -0.383975
H   0.631132  -0.415084  -0.491958
3
nstep = 624
O   0.011899   0.038130   0.113062
H  -0.835577  -0.126293  -0.363025
H   0.631228  -0.409110  -0.483893
3
nstep = 625
O   0.011824   0.038477   0.111378
H  -0.836594  -0.136351  -0.342227
H   0.633440  -0.404592  -0.477745
3
nstep = 626
O   0.011678   0.038964   0.109908
H  -0.838847  -0.146786  -0.322316
H   0.638031  -0.401952  -0.474145
3
nstep = 627
O   0.011512   0.039621   0.108702
H  -0.842952  -0.157960  -0.303874
H   0.644800  -0.401301  -0.473288
3
nstep = 628
O   0.011381   0.040455   0.107767
H  -0.849140  -0.170164  -0.287266
H   0.653074  -0.402439  -0.474933
3
nstep = 629
O   0.011335   0.041449   0.107074
H  -0.857159  -0.183571  -0.272606
H   0.661833  -0.404924  -0.478501
3
nstep = 630
O   0.011403   0.042568   0.106567
H  -0.866301  -0.198208  -0.259775
H   0.669896  -0.408192  -0.483224
3
nstep = 631
O   0.011589   0.043769   0.106179
H  -0.875529  -0.213960  -0.248483
H   0.676133  -0.411669  -0.488309
3
nstep = 632
O   0.011880   0.045009   0.105842
H  -0.883670  -0.230600  -0.238342
H   0.679624  -0.414865  -0.493062
3
nstep = 633
O   0.012243   0.046246   0.105499
H  -0.889606  -0.247830  -0.228949
H   0.679756  -0.417427  -0.496963
3
nstep = 634
O   0.012637   0.047448   0.105107
H  -0.892424  -0.265321  -0.219933
H   0.676270  -0.419168  -0.499709
3
nstep = 635
O   0.013018   0.048594   0.104644
H  -0.891536  -0.282749  -0.210999
H   0.669283  -0.420069  -0.501232
3
nstep = 636
O   0.013344   0.049675   0.104107
H  -0.886746  -0.299831  -0.201942
H   0.659276  -0.420284  -0.501700
3
nstep = 637
O   0.013579   0.050698   0.103513
H  -0.878293  -0.316368  -0.192645
H   0.647061  -0.420115  -0.501497
3
nstep = 638
O   0.013699   0.051684   0.102895
H  -0.866841  -0.332285  -0.183067
H   0.633696  -0.419976  -0.501179
3
nstep = 639
O   0.013694   0.052666   0.102293
H  -0.853428  -0.347649  -0.173227
H   0.620361  -0.420322  -0.501390
3
nstep = 640
O   0.013574   0.053682   0.101750
H  -0.839357  -0.362666  -0.163181
H   0.608208  -0.421561  -0.502743
3
nstep = 641
O   0.013368   0.054767   0.101297
H  -0.826043  -0.377640  -0.152985
H   0.598196  -0.423950  -0.505691
3
nstep = 642
O   0.013118   0.055944   0.100947
H  -0.814801  -0.392911  -0.142660
H   0.590954  -0.427514  -0.510413
3
nstep = 643
O   0.012872   0.057214   0.100686
H  -0.806624  -0.408743  -0.132156
H   0.586707  -0.432004  -0.516755
3
nstep = 644
O   0.012672   0.058552   0.100478
H  -0.801994  -0.425220  -0.121329
H   0.585279  -0.436925  -0.524245
3
nstep = 645
O   0.012541   0.059904   0.100263
H  -0.800802  -0.442170  -0.109959
H   0.586179  -0.441620  -0.532183
3
nstep = 646
O   0.012481   0.061202   0.099976
H  -0.802389  -0.459170  -0.097778
H   0.588726  -0.445384  -0.539774
3
nstep = 647
O   0.012473   0.062367   0.099554
H  -0.805712  -0.475610  -0.084525
H   0.592177  -0.447580  -0.546265
3
nstep = 648
O   0.012484   0.063326   0.098945
H  -0.809556  -0.490812  -0.069997
H   0.595847  -0.447725  -0.551046
3
nstep = 649
O   0.012474   0.064022   0.098118
H  -0.812738  -0.504133  -0.054084
H   0.599190  -0.445540  -0.553727
3
nstep = 650
O   0.012403   0.064420   0.097064
H  -0.814260  -0.515067  -0.036790
H   0.601845  -0.440976  -0.554166
3
nstep = 651
O   0.012236   0.064513   0.095800
H  -0.813408  -0.523308  -0.018236
H   0.603664  -0.434219  -0.552487
3
nstep = 652
O   0.011946   0.064323   0.094362
H  -0.809817  -0.528799   0.001351
H   0.604715  -0.425683  -0.549070
3
nstep = 653
O   0.011516   0.063901   0.092808
H  -0.803496  -0.531762   0.021669
H   0.605269  -0.415970  -0.544519
3
nstep = 654
O   0.010944   0.063325   0.091205
H  -0.794825  -0.532708   0.042388
H   0.605748  -0.405810  -0.539594
3
nstep = 655
O   0.010244   0.062692   0.089624
H  -0.784509  -0.532407   0.063186
H   0.606648  -0.395976  -0.535106
3
nstep = 656
O   0.009444   0.062106   0.088130
H  -0.773492  -0.531831   0.083785
H   0.608426  -0.387185  -0.531797
3
nstep = 657
O   0.008592   0.061671   0.086769
H  -0.762816  -0.532051   0.103980
H   0.611386  -0.380008  -0.530210
3
nstep = 658
O   0.007743   0.061473   0.085564
H  -0.753430  -0.534092   0.123639
H   0.615577  -0.374802  -0.530595
3
nstep = 659
O   0.006954   0.061571   0.084515
H  -0.745984  -0.538762   0.142694
H   0.620754  -0.371686  -0.532868
3
nstep = 660
O   0.006268   0.061984   0.083602
H  -0.740660  -0.546498   0.161090
H   0.626403  -0.370569  -0.536647
3
nstep = 661
O   0.005707   0.062697   0.082791
H  -0.737106  -0.557270   0.178749
H   0.631833  -0.371201  -0.541334
3
nstep = 662
O   0.005265   0.063657   0.082048
H  -0.734508  -0.570598   0.195547
H   0.636297  -0.373239  -0.546238
3
nstep = 663
O   0.004918   0.064791   0.081340
H  -0.731771  -0.585662   0.211320
H   0.639122  -0.376314  -0.550690
3
nstep = 664
O   0.004623   0.066014   0.080645
H  -0.727742  -0.601468   0.225893
H   0.639802  -0.380078  -0.554139
3
nstep = 665
O   0.004337   0.067246   0.079948
H  -0.721410  -0.617011   0.239112
H   0.638050  -0.384241  -0.556203
3
nstep = 666
O   0.004016   0.068417   0.079244
H  -0.712043  -0.631401   0.250880
H   0.633828  -0.388582  -0.556708
3
nstep = 667
O   0.003622   0.069475   0.078537
H  -0.699271  -0.643954   0.261178
H   0.627349  -0.392964  -0.555694
3
nstep = 668
O   0.003131   0.070392   0.077836
H  -0.683117  -0.654257   0.270097
H   0.619058  -0.397328  -0.553409
3
nstep = 669
O   0.002527   0.071161   0.077156
H  -0.663999  -0.662210   0.277854
H   0.609596  -0.401680  -0.550283
3
nstep = 670
O   0.001812   0.071800   0.076509
H  -0.642687  -0.668045   0.284803
H   0.599731  -0.406071  -0.546875
3
nstep = 671
O   0.000999   0.072347   0.075903
H  -0.620219  -0.672313   0.291427
H   0.590272  -0.410559  -0.543804
3
nstep = 672
O   0.000116   0.072853   0.075338
H  -0.597795  -0.675808   0.298312
H   0.581972  -0.415161  -0.541654
3
nstep = 673
O  -0.000799   0.073371   0.074804
H  -0.576611  -0.679447   0.306094
H   0.575424  -0.419810  -0.540891
3
nstep = 674
O  -0.001705   0.073943   0.074280
H  -0.557679  -0.684082   0.315379
H   0.570993  -0.424325  -0.541791
3
nstep = 675
O  -0.002567   0.074587   0.073739
H  -0.541663  -0.690291   0.326646
H   0.568774  -0.428411  -0.544396
3
nstep = 676
O  -0.003362   0.075285   0.073152
H  -0.528774  -0.698204   0.340155
H   0.568599  -0.431680  -0.548522
3
nstep = 677
O  -0.004081   0.075989   0.072499
H  -0.518761  -0.707432   0.355882
H   0.570084  -0.433707  -0.553792
3
nstep = 678
O  -0.004730   0.076620   0.071766
H  -0.510989  -0.717145   0.373522
H   0.572704  -0.434100  -0.559711
3
nstep = 679
O  -0.005328   0.077093   0.070954
H  -0.504594  -0.726252   0.392552
H   0.575883  -0.432556  -0.565747
3
nstep = 680
O  -0.005899   0.077326   0.070073
H  -0.498653  -0.733628   0.412323
H   0.579075  -0.428909  -0.571416
3
nstep = 681
O  -0.006468   0.077259   0.069141
H  -0.492321  -0.738303   0.432157
H   0.581837  -0.423152  -0.576335
3
nstep = 682
O  -0.007057   0.076858   0.068182
H  -0.484922  -0.739594   0.451427
H   0.583863  -0.415444  -0.580265
3
nstep = 683
O  -0.007686   0.076123   0.067224
H  -0.476002  -0.737189   0.469617
H   0.585008  -0.406105  -0.583124
3
nstep = 684
O  -0.008369   0.075091   0.066293
H  -0.465351  -0.731179   0.486374
H   0.585293  -0.395593  -0.584996
3
nstep = 685
O  -0.009116   0.073827   0.065414
H  -0.452995  -0.722071   0.501554
H   0.584884  -0.384476  -0.586101
3
nstep = 686
O  -0.009928   0.072426   0.064600
H  -0.439182  -0.710757   0.515246
H   0.584064  -0.373373  -0.586768
3
nstep = 687
O  -0.010801   0.071002   0.063854
H  -0.424326  -0.698442   0.527783
H   0.583176  -0.362901  -0.587369
3
nstep = 688
O  -0.011724   0.069676   0.063164
H  -0.408944  -0.686523   0.539700
H   0.582559  -0.353616  -0.588256
3
nstep = 689
O  -0.012682   0.068566   0.062507
H  -0.393545  -0.676412   0.551647
H   0.582487  -0.345964  -0.589690
3
nstep = 690
O  -0.013660   0.067766   0.061851
H  -0.378524  -0.669316   0.564247
H   0.583117  -0.340254  -0.591791
3
nstep = 691
O  -0.014649   0.067334   0.061166
H  -0.364051  -0.666012   0.577928
H   0.584463  -0.336644  -0.594508
3
nstep = 692
O  -0.015645   0.067283   0.060433
H  -0.350036  -0.666698   0.592770
H   0.586395  -0.335154  -0.597629
3
nstep = 693
O  -0.016655   0.067581   0.059653
H  -0.336155  -0.670946   0.608441
H   0.588667  -0.335676  -0.600812
3
nstep = 694
O  -0.017687   0.068156   0.058840
H  -0.321936  -0.677813   0.624264
H   0.590958  -0.337996  -0.603640
3
nstep = 695
O  -0.018751   0.068909   0.058025
H  -0.306875  -0.686049   0.639368
H   0.592931  -0.341820  -0.605698
3
nstep = 696
O  -0.019855   0.069739   0.057239
H  -0.290555  -0.694334   0.652869
H   0.594274  -0.346806  -0.606623
3
nstep = 697
O  -0.021000   0.070546   0.056513
H  -0.272714  -0.701467   0.664019
H   0.594745  -0.352590  -0.606161
3
nstep = 698
O  -0.022180   0.071250   0.055872
H  -0.253278  -0.706500   0.672316
H   0.594197  -0.358814  -0.604197
3
nstep = 699
O  -0.023387   0.071790   0.055330
H  -0.232366  -0.708809   0.677562
H   0.592595  -0.365141  -0.600774
3
nstep = 700
O  -0.024607   0.072131   0.054892
H  -0.210270  -0.708138   0.679898
H   0.590021  -0.371272  -0.596105
3
nstep = 701
O  -0.025826   0.072266   0.054551
H  -0.187414  -0.704610   0.679811
H   0.586673  -0.376957  -0.590560
3
nstep = 702
O  -0.027031   0.072212   0.054287
H  -0.164308  -0.698709   0.678120
H   0.582838  -0.382003  -0.584644
3
nstep = 703
O  -0.028210   0.072011   0.054070
H  -0.141477  -0.691220   0.675906
H   0.578866  -0.386269  -0.578953
3
nstep = 704
O  -0.029355   0.071716   0.053861
H  -0.119403  -0.683114   0.674414
H   0.575120  -0.389661  -0.574115
3
nstep = 705
O  -0.030464   0.071386   0.053619
H  -0.098468  -0.675381   0.674884
H   0.571927  -0.392118  -0.570719
3
nstep = 706
O  -0.031536   0.071068   0.053310
H  -0.078912  -0.668821   0.678357
H   0.569531  -0.393592  -0.569250
3
nstep = 707
O  -0.032574   0.070786   0.052914
H  -0.060831  -0.663859   0.685478
H   0.568049  -0.394039  -0.570024
3
nstep = 708
O  -0.033576   0.070533   0.052429
H  -0.044212  -0.660434   0.696350
H   0.567457  -0.393405  -0.573140
3
nstep = 709
O  -0.034536   0.070270   0.051877
H  -0.028971  -0.658011   0.710500
H   0.567584  -0.391633  -0.578462
3
nstep = 710
O  -0.035446   0.069942   0.051296
H  -0.014976  -0.655715   0.726977
H   0.568145  -0.388670  -0.585637
3
nstep = 711
O  -0.036292   0.069482   0.050729
H  -0.002078  -0.652539   0.744555
H   0.568783  -0.384483  -0.594153
3
nstep = 712
O  -0.037061   0.068832   0.050221
H   0.009885  -0.647553   0.761941
H   0.569130  -0.379075  -0.603408
3
nstep = 713
O  -0.037743   0.067952   0.049806
H   0.021071  -0.640047   0.777965
H   0.568858  -0.372497  -0.612791
3
nstep = 714
O  -0.038333   0.066823   0.049507
H   0.031644  -0.629625   0.791700
H   0.567724  -0.364868  -0.621739
3
nstep = 715
O  -0.038834   0.065456   0.049332
H   0.041780  -0.616241   0.802549
H   0.565599  -0.356377  -0.629788
3
nstep = 716
O  -0.039258   0.063885   0.049274
H   0.051675  -0.600196   0.810291
H   0.562485  -0.347285  -0.636605
3
nstep = 717
O  -0.039627   0.062170   0.049311
H   0.061555  -0.582116   0.815105
H   0.558519  -0.337916  -0.642011
3
nstep = 718
O  -0.039976   0.060388   0.049406
H   0.071686  -0.562892   0.817561
H   0.553961  -0.328636  -0.645989
3
nstep = 719
O  -0.040344   0.058631   0.049511
H   0.082378  -0.543584   0.818556
H   0.549169  -0.319833  -0.648667
3
nstep = 720
O  -0.040782   0.056991   0.049574
H   0.093973  -0.525292   0.819192
H   0.544568  -0.311881  -0.650300
3
nstep = 721
O  -0.041337   0.055550   0.049544
H   0.106823  -0.509001   0.820582
H   0.540607  -0.305124  -0.651217
3
nstep = 722
O  -0.042057   0.054371   0.049389
H   0.121247  -0.495412   0.823614
H   0.537707  -0.299841  -0.651769
3
nstep = 723
O  -0.042978   0.053483   0.049100
H   0.137462  -0.484823   0.828731
H   0.536216  -0.296230  -0.652264
3
nstep = 724
O  -0.044115   0.052885   0.048698
H   0.155521  -0.477085   0.835801
H   0.536354  -0.294386  -0.652905
3
nstep = 725
O  -0.045463   0.052538   0.048230
H   0.175270  -0.471647   0.844138
H   0.538173  -0.294277  -0.653744
3
nstep = 726
O  -0.046992   0.052382   0.047755
H   0.196370  -0.467685   0.852670
H   0.541534  -0.295739  -0.654672
3
nstep = 727
O  -0.048652   0.052340   0.047332
H   0.218342  -0.464269   0.860194
H   0.546122  -0.298486  -0.655438
3
nstep = 728
O  -0.050380   0.052333   0.047011
H   0.240635  -0.460514   0.865598
H   0.551485  -0.302140  -0.655709
3
nstep = 729
O  -0.052109   0.052290   0.046823
H   0.262689  -0.455685   0.868040
H   0.557093  -0.306271  -0.655140
3
nstep = 730
O  -0.053773   0.052149   0.046780
H   0.283994  -0.449257   0.867045
H   0.562404  -0.310441  -0.653452
3
nstep = 731
O  -0.055314   0.051866   0.046876
H   0.304136  -0.440940   0.862550
H   0.566928  -0.314241  -0.650493
3
nstep = 732
O  -0.056692   0.051418   0.047090
H   0.322831  -0.430679   0.854916
H   0.570269  -0.317329  -0.646285
3
nstep = 733
O  -0.057881   0.050798   0.047389
H   0.339962  -0.418642   0.844899
H   0.572171  -0.319451  -0.641050
3
nstep = 734
O  -0.058881   0.050021   0.047730
H   0.355592  -0.405181   0.833596
H   0.572536  -0.320466  -0.635207
3
nstep = 735
O  -0.059710   0.049112   0.048068
H   0.369965  -0.390772   0.822337
H   0.571426  -0.320343  -0.629349
3
nstep = 736
O  -0.060405   0.048111   0.048359
H   0.383458  -0.375931   0.812526
H   0.569050  -0.319166  -0.624192
3
nstep = 737
O  -0.061012   0.047056   0.048570
H   0.396501  -0.361114   0.805445
H   0.565723  -0.317102  -0.620500
3
nstep = 738
O  -0.061578   0.045980   0.048690
H   0.409468  -0.346623   0.802030
H   0.561814  -0.314380  -0.618993
3
nstep = 739
O  -0.062138   0.044904   0.048725
H   0.422561  -0.332546   0.802706
H   0.557679  -0.311240  -0.620238
3
nstep = 740
O  -0.062705   0.043834   0.048709
H   0.435727  -0.318765   0.807282
H   0.553592  -0.307894  -0.624548
3
nstep = 741
O  -0.063271   0.042761   0.048686
H   0.448671  -0.305002   0.814994
H   0.549694  -0.304485  -0.631901
3
nstep = 742
O  -0.063804   0.041665   0.048709
H   0.460932  -0.290901   0.824658
H   0.545962  -0.301062  -0.641924
3
nstep = 743
O  -0.064262   0.040524   0.048819
H   0.472002  -0.276127   0.834903
H   0.542226  -0.297582  -0.653941
3
nstep = 744
O  -0.064602   0.039316   0.049047
H   0.481441  -0.260435   0.844391
H   0.538221  -0.293936  -0.667067
3
nstep = 745
O  -0.064786   0.038023   0.049401
H   0.488956  -0.243708   0.851987
H   0.533658  -0.289985  -0.680330
3
nstep = 746
O  -0.064795   0.036641   0.049874
H   0.494458  -0.225970   0.856870
H   0.528293  -0.285598  -0.692787
3
nstep = 747
O  -0.064627   0.035171   0.050444
H   0.498086  -0.207375   0.858593
H   0.521984  -0.280687  -0.703622
3
nstep = 748
O  -0.064307   0.033630   0.051075
H   0.500211  -0.188178   0.857104
H   0.514730  -0.275227  -0.712226
3
nstep = 749
O  -0.063880   0.032041   0.051724
H   0.501423  -0.168709   0.852737
H   0.506686  -0.269269  -0.718249
3
nstep = 750
O  -0.063414   0.030434   0.052346
H   0.502493  -0.149324   0.846166
H   0.498168  -0.262935  -0.721634
3
nstep = 751
O  -0.062994   0.028841   0.052900
H   0.504310  -0.130357   0.838307
H   0.489628  -0.256419  -0.722628
3
nstep = 752
O  -0.062710   0.027295   0.053353
H   0.507772  -0.112073   0.830170
H   0.481631  -0.249960  -0.721752
3
nstep = 753
O  -0.062651   0.025821   0.053697
H   0.513661  -0.094629   0.822672
H   0.474796  -0.243828  -0.719746
3
nstep = 754
O  -0.062888   0.024439   0.053943
H   0.522500  -0.078063   0.816443
H   0.469738  -0.238284  -0.717461
3
nstep = 755
O  -0.063461   0.023158   0.054132
H   0.534438  -0.062306   0.811692
H   0.466977  -0.233547  -0.715725
3
nstep = 756
O  -0.064375   0.021978   0.054318
H   0.549198  -0.047224   0.808165
H   0.466844  -0.229749  -0.715184
3
nstep = 757
O  -0.065592   0.020890   0.054563
H   0.566113  -0.032655   0.805231
H   0.469394  -0.226901  -0.716164
3
nstep = 758
O  -0.067036   0.019876   0.054915
H   0.584245  -0.018443   0.802044
H   0.474363  -0.224886  -0.718611
3
nstep = 759
O  -0.068606   0.018913   0.055403
H   0.602543  -0.004462   0.797741
H   0.481188  -0.223469  -0.722110
3
nstep = 760
O  -0.070190   0.017978   0.056030
H   0.619987   0.009379   0.791602
H   0.489088  -0.222350  -0.726006
3
nstep = 761
O  -0.071677   0.017047   0.056779
H   0.635705   0.023140   0.783159
H   0.497167  -0.221211  -0.729554
3
nstep = 762
O  -0.072972   0.016099   0.057618
H   0.649049   0.036861   0.772251
H   0.504538  -0.219768  -0.732068
3
nstep = 763
O  -0.074001   0.015120   0.058505
H   0.659645   0.050574   0.759037
H   0.510410  -0.217809  -0.733043
3
nstep = 764
O  -0.074721   0.014098   0.059396
H   0.667407   0.064322   0.743976
H   0.514163  -0.215214  -0.732233
3
nstep = 765
O  -0.075119   0.013031   0.060248
H   0.672543   0.078164   0.727800
H   0.515394  -0.211970  -0.729691
3
nstep = 766
O  -0.075215   0.011916   0.061026
H   0.675523   0.092191   0.711439
H   0.513949  -0.208170  -0.725782
3
nstep = 767
O  -0.075057   0.010759   0.061707
H   0.677017   0.106534   0.695930
H   0.509925  -0.204001  -0.721163
3
nstep = 768
O  -0.074713   0.009566   0.062282
H   0.677793   0.121356   0.682284
H   0.503651  -0.199728  -0.716723
3
nstep = 769
O  -0.074261   0.008344   0.062764
H   0.678570   0.136832   0.671341
H   0.495644  -0.195656  -0.713486
3
nstep = 770
O  -0.073773   0.007104   0.063182
H   0.679882   0.153114   0.663635
H   0.486521  -0.192092  -0.712475
3
nstep = 771
O  -0.073302   0.005856   0.063582
H   0.681958   0.170277   0.659298
H   0.476902  -0.189292  -0.714538
3
nstep = 772
O  -0.072872   0.004614   0.064013
H   0.684684   0.188275   0.658030
H   0.467298  -0.187413  -0.720168
3
nstep = 773
O  -0.072477   0.003389   0.064518
H   0.687650   0.206931   0.659148
H   0.458015  -0.186475  -0.729364
3
nstep = 774
O  -0.072085   0.002192   0.065122
H   0.690268   0.225956   0.661714
H   0.449120  -0.186351  -0.741591
3
nstep = 775
O  -0.071647   0.001029   0.065828
H   0.691918   0.245000   0.664686
H   0.440465  -0.186788  -0.755860
3
nstep = 776
O  -0.071114  -0.000098   0.066619
H   0.692074   0.263706   0.667068
H   0.431779  -0.187459  -0.770905
3
nstep = 777
O  -0.070445  -0.001192   0.067464
H   0.690399   0.281757   0.668021
H   0.422763  -0.188007  -0.785381
3
nstep = 778
O  -0.069621  -0.002258   0.068325
H   0.686792   0.298918   0.666934
H   0.413181  -0.188102  -0.798057
3
nstep = 779
O  -0.068643  -0.003308   0.069161
H   0.681403   0.315068   0.663453
H   0.402913  -0.187465  -0.807958
3
nstep = 780
O  -0.067536  -0.004352   0.069940
H   0.674620   0.330211   0.657486
H   0.391992  -0.185899  -0.814457
3
nstep = 781
O  -0.066351  -0.005406   0.070639
H   0.667044   0.344479   0.649194
H   0.380605  -0.183298  -0.817339
3
nstep = 782
O  -0.065155  -0.006487   0.071247
H   0.659426   0.358130   0.638946
H   0.369091  -0.179653  -0.816826
3
nstep = 783
O  -0.064029  -0.007612   0.071774
H   0.652584   0.371520   0.627255
H   0.357910  -0.175049  -0.813575
3
nstep = 784
O  -0.063054  -0.008795   0.072251
H   0.647291   0.385057   0.614689
H   0.347603  -0.169656  -0.808629
3
nstep = 785
O  -0.062303  -0.010047   0.072726
H   0.644148   0.399134   0.601760
H   0.338735  -0.163699  -0.803300
3
nstep = 786
O  -0.061829  -0.011371   0.073264
H   0.643485   0.414047   0.588841
H   0.331818  -0.157423  -0.798989
3
nstep = 787
O  -0.061654  -0.012762   0.073931
H   0.645286   0.429922   0.576107
H   0.327219  -0.151051  -0.796935
3
nstep = 788
O  -0.061764  -0.014203   0.074781
H   0.649189   0.446681   0.563536
H   0.325069  -0.144747  -0.797966
3
nstep = 789
O  -0.062107  -0.015673   0.075838
H   0.654541   0.464040   0.550959
H   0.325201  -0.138596  -0.802300
3
nstep = 790
O  -0.062601  -0.017142   0.077090
H   0.660504   0.481571   0.538134
H   0.327143  -0.132609  -0.809497
3
nstep = 791
O  -0.063146  -0.018584   0.078489
H   0.666183   0.498776   0.524828
H   0.330184  -0.126753  -0.818585
3
nstep = 792
O  -0.063637  -0.019969   0.079968
H   0.670747   0.515172   0.510880
H   0.333486  -0.120989  -0.828290
3
nstep = 793
O  -0.063980  -0.021273   0.081445
H   0.673514   0.530360   0.496249
H   0.336204  -0.115305  -0.837300
3
nstep = 794
O  -0.064097  -0.022479   0.082845
H   0.674010   0.544076   0.481024
H   0.337583  -0.109737  -0.844479
3
nstep = 795
O  -0.063937  -0.023573   0.084103
H   0.672000   0.556218   0.465429
H   0.337025  -0.104376  -0.849012
3
nstep = 796
O  -0.063474  -0.024551   0.085172
H   0.667488   0.566864   0.449808
H   0.334125  -0.099360  -0.850482
3
nstep = 797
O  -0.062711  -0.025419   0.086023
H   0.660718   0.576266   0.434612
H   0.328693  -0.094873  -0.848914
3
nstep = 798
O  -0.061679  -0.026189   0.086656
H   0.652137   0.584834   0.420355
H   0.320759  -0.091128  -0.844783
3
nstep = 799
O  -0.060429  -0.026880   0.087093
H   0.642338   0.593099   0.407562
H   0.310566  -0.088345  -0.838983
3
nstep = 800
O  -0.059029  -0.027515   0.087383
H   0.631968   0.601652   0.396695
H   0.298530  -0.086730  -0.832750
3
nstep = 801
O  -0.057548  -0.028120   0.087593
H   0.621628   0.611048   0.388092
H   0.285180  -0.086450  -0.827508
3
nstep = 802
O  -0.056051  -0.028714   0.087801
H   0.611776   0.621706   0.381906
H   0.271079  -0.087603  -0.824656
3
nstep = 803
O  -0.054584  -0.029309   0.088081
H   0.602657   0.633827   0.378074
H   0.256728  -0.090199  -0.825299
3
nstep = 804
O  -0.053172  -0.029908   0.088484
H   0.594285   0.647337   0.376309
H   0.242495  -0.094132  -0.829989
3
nstep = 805
O  -0.051813  -0.030503   0.089031
H   0.586467   0.661901   0.376127
H   0.228570  -0.099171  -0.838557
3
nstep = 806
O  -0.050488  -0.031083   0.089706
H   0.578874   0.676989   0.376906
H   0.214976  -0.104978  -0.850127
3
nstep = 807
O  -0.049169  -0.031635   0.090463
H   0.571118   0.691980   0.377964
H   0.201624  -0.111136  -0.863307
3
nstep = 808
O  -0.047824  -0.032149   0.091244
H   0.562834   0.706267   0.378635
H   0.188385  -0.117196  -0.876471
3
nstep = 809
O  -0.046429  -0.032621   0.091987
H   0.553745   0.719343   0.378330
H   0.175155  -0.122720  -0.888052
3
nstep = 810
O  -0.044971  -0.033054   0.092640
H   0.543690   0.730863   0.376577
H   0.161885  -0.127318  -0.896752
3
nstep = 811
O  -0.043450  -0.033458   0.093170
H   0.532645   0.740680   0.373042
H   0.148594  -0.130677  -0.901690
3
nstep = 812
O  -0.041879  -0.033850   0.093563
H   0.520720   0.748851   0.367537
H   0.135373  -0.132573  -0.902467
3
nstep = 813
O  -0.040281  -0.034254   0.093828
H   0.508157   0.755632   0.360025
H   0.122370  -0.132888  -0.899208
3
nstep = 814
O  -0.038689  -0.034697   0.094002
H   0.495292   0.761455   0.350607
H   0.109774  -0.131615  -0.892572
3
nstep = 815
O  -0.037141  -0.035209   0.094143
H   0.482514   0.766885   0.339502
H   0.097780  -0.128864  -0.883713
3
nstep = 816
O  -0.035670  -0.035814   0.094327
H   0.470197   0.772545   0.327006
H   0.086554  -0.124844  -0.874169
3
nstep = 817
O  -0.034301  -0.036532   0.094643
H   0.458651   0.779029   0.313457
H   0.076206  -0.119837  -0.865673
3
nstep = 818
O  -0.033050  -0.037372   0.095172
H   0.448071   0.786796   0.299188
H   0.066761  -0.114158  -0.859872
3
nstep = 819
O  -0.031914  -0.038331   0.095973
H   0.438505   0.796092   0.284505
H   0.058153  -0.108110  -0.857999
3
nstep = 820
O  -0.030877  -0.039391   0.097062
H   0.429854   0.806891   0.269673
H   0.050220  -0.101961  -0.860586
3
nstep = 821
O  -0.029911  -0.040517   0.098405
H   0.421884   0.818887   0.254918
H   0.042731  -0.095930  -0.867322
3
nstep = 822
O  -0.028978  -0.041667   0.099923
H   0.414265   0.831543   0.240430
H   0.035421  -0.090196  -0.877123
3
nstep = 823
O  -0.028038  -0.042786   0.101506
H   0.406620   0.844179   0.226378
H   0.028029  -0.084915  -0.888407
3
nstep = 824
O  -0.027055  -0.043822   0.103036
H   0.398583   0.856080   0.212925
H   0.020330  -0.080238  -0.899426
3
nstep = 825
O  -0.025998  -0.044725   0.104401
H   0.389842   0.866597   0.200231
H   0.012152  -0.076321  -0.908571
3
nstep = 826
O  -0.024845  -0.045452   0.105511
H   0.380176   0.875231   0.188466
H   0.003381  -0.073324  -0.914578
3
nstep = 827
O  -0.023586  -0.045975   0.106307
H   0.369466   0.881686   0.177803
H  -0.006053  -0.071410  -0.916639
3
nstep = 828
O  -0.022219  -0.046280   0.106757
H   0.357716   0.885899   0.168423
H  -0.016172  -0.070741  -0.914459
3
nstep = 829
O  -0.020754  -0.046369   0.106865
H   0.345056   0.888058   0.160508
H  -0.026960  -0.071466  -0.908277
3
nstep = 830
O  -0.019207  -0.046262   0.106670
H   0.331724   0.888591   0.154222
H  -0.038378  -0.073714  -0.898864
3
nstep = 831
O  -0.017600  -0.045992   0.106241
H   0.318025   0.888134   0.149675
H  -0.050393  -0.077578  -0.887467
3
nstep = 832
O  -0.015953  -0.045603   0.105676
H   0.304284   0.887452   0.146910
H  -0.062999  -0.083115  -0.875659
3
nstep = 833
O  -0.014284  -0.045145   0.105082
H   0.290799   0.887331   0.145885
H  -0.076220  -0.090329  -0.865129
3
nstep = 834
O  -0.012604  -0.044664   0.104562
H   0.277800   0.888463   0.146464
H  -0.090102  -0.099161  -0.857387
3
nstep = 835
O  -0.010919  -0.044199   0.104194
H   0.265418   0.891325   0.148414
H  -0.104680  -0.109465  -0.853448
3
nstep = 836
O  -0.009232  -0.043778   0.104016
H   0.253678   0.896102   0.151407
H  -0.119928  -0.120978  -0.853594
3
nstep = 837
O  -0.007546  -0.043416   0.104020
H   0.242492   0.902646   0.155040
H  -0.135726  -0.133311  -0.857292
3
nstep = 838
O  -0.005863  -0.043116   0.104159
H   0.231686   0.910510   0.158862
H  -0.151846  -0.145968  -0.863336
3
nstep = 839
O  -0.004188  -0.042873   0.104362
H   0.221029   0.919034   0.162416
H  -0.167983  -0.158388  -0.870143
3
nstep = 840
O  -0.002527  -0.042673   0.104555
H   0.210273   0.927462   0.165273
H  -0.183799  -0.170010  -0.876079
3
nstep = 841
O  -0.000886  -0.042503   0.104671
H   0.199182   0.935052   0.167063
H  -0.198969  -0.180324  -0.879725
3
nstep = 842
O   0.000731  -0.042349   0.104664
H   0.187566   0.941178   0.167492
H  -0.213233  -0.188920  -0.880050
3
nstep = 843
O   0.002323  -0.042200   0.104513
H   0.175290   0.945398   0.166359
H  -0.226424  -0.195512  -0.876492
3
nstep = 844
O   0.003889  -0.042053   0.104220
H   0.162293   0.947496   0.163554
H  -0.238479  -0.199961  -0.868997
3
nstep = 845
O   0.005432  -0.041909   0.103814
H   0.148591   0.947511   0.159073
H  -0.249464  -0.202285  -0.858033
3
nstep = 846
O   0.006960  -0.041774   0.103351
H   0.134266   0.945746   0.153016
H  -0.259591  -0.202674  -0.844557
3
nstep = 847
O   0.008489  -0.041661   0.102902
H   0.119442   0.942737   0.145573
H  -0.269224  -0.201484  -0.829926
3
nstep = 848
O   0.010039  -0.041582   0.102550
H   0.104264   0.939196   0.137007
H  -0.278854  -0.199198  -0.815730
3
nstep = 849
O   0.011636  -0.041554   0.102375
H   0.088879   0.935921   0.127633
H  -0.289028  -0.196374  -0.803555
3
nstep = 850
O   0.013304  -0.041589   0.102436
H   0.073426   0.933676   0.117785
H  -0.300251  -0.193570  -0.794689
3
nstep = 851
O   0.015055  -0.041695   0.102757
H   0.058023   0.933070   0.107802
H  -0.312864  -0.191269  -0.789843
3
nstep = 852
O   0.016888  -0.041870   0.103315
H   0.042774   0.934432   0.098006
H  -0.326941  -0.189824  -0.788974
3
nstep = 853
O   0.018782  -0.042101   0.104042
H   0.027771   0.937740   0.088691
H  -0.342252  -0.189438  -0.791291
3
nstep = 854
O   0.020702  -0.042359   0.104838
H   0.013101   0.942613   0.080116
H  -0.358304  -0.190183  -0.795453
3
nstep = 855
O   0.022602  -0.042604   0.105590
H  -0.001147   0.948381   0.072504
H  -0.374450  -0.192037  -0.799870
3
nstep = 856
O   0.024433  -0.042787   0.106189
H  -0.014882   0.954209   0.066042
H  -0.390007  -0.194932  -0.802998
3
nstep = 857
O   0.026151  -0.042861   0.106547
H  -0.028007   0.959245   0.060881
H  -0.404369  -0.198792  -0.803556
3
nstep = 858
O   0.027721  -0.042781   0.106599
H  -0.040425   0.962738   0.057137
H  -0.417073  -0.203559  -0.800652
3
nstep = 859
O   0.029121  -0.042516   0.106314
H  -0.052049   0.964143   0.054887
H  -0.427848  -0.209212  -0.793839
3
nstep = 860
O   0.030341  -0.042046   0.105690
H  -0.062793   0.963177   0.054172
H  -0.436623  -0.215765  -0.783137
3
nstep = 861
O   0.031387  -0.041370   0.104758
H  -0.072596   0.959871   0.054983
H  -0.443557  -0.223276  -0.769046
3
nstep = 862
O   0.032283  -0.040503   0.103582
H  -0.081444   0.954575   0.057254
H  -0.449054  -0.231845  -0.752496
3
nstep = 863
O   0.033073  -0.039476   0.102246
H  -0.089393   0.947929   0.060862
H  -0.453738  -0.241624  -0.734735
3
nstep = 864
O   0.033812  -0.038332   0.100850
H  -0.096579   0.940786   0.065637
H  -0.458384  -0.252789  -0.717161
3
nstep = 865
O   0.034565  -0.037120   0.099488
H  -0.103203   0.934108   0.071364
H  -0.463800  -0.265503  -0.701108
3
nstep = 866
O   0.035390  -0.035894   0.098242
H  -0.109526   0.928823   0.077796
H  -0.470673  -0.279838  -0.687593
3
nstep = 867
O   0.036330  -0.034706   0.097157
H  -0.115835   0.925676   0.084664
H  -0.479411  -0.295699  -0.677113
3
nstep = 868
O   0.037406  -0.033602   0.096246
H  -0.122412   0.925081   0.091680
H  -0.490047  -0.312761  -0.669543
3
nstep = 869
O   0.038610  -0.032618   0.095482
H  -0.129501   0.927026   0.098553
H  -0.502226  -0.330460  -0.664196
3
nstep = 870
O   0.039914  -0.031770   0.094817
H  -0.137279   0.931063   0.105002
H  -0.515307  -0.348057  -0.660010
3
nstep = 871
O   0.041275  -0.031060   0.094193
H  -0.145844   0.936386   0.110771
H  -0.528514  -0.364743  -0.655793
3
nstep = 872
O   0.042646  -0.030471   0.093554
H  -0.155217   0.941981   0.115646
H  -0.541089  -0.379757  -0.650446
3
nstep = 873
O   0.043987  -0.029977   0.092858
H  -0.165355   0.946785   0.119462
H  -0.552407  -0.392476  -0.643111
3
nstep = 874
O   0.045267  -0.029543   0.092076
H  -0.176174   0.949844   0.122110
H  -0.562055  -0.402478  -0.633247
3
nstep = 875
O   0.046466  -0.029135   0.091200
H  -0.187562   0.950421   0.123545
H  -0.569864  -0.409573  -0.620670
3
nstep = 876
O   0.047585  -0.028724   0.090240
H  -0.199392   0.948083   0.123783
H  -0.575926  -0.413822  -0.605552
3
nstep = 877
O   0.048636  -0.028283   0.089223
H  -0.211542   0.942755   0.122914
H  -0.580600  -0.415549  -0.588405
3
nstep = 878
O   0.049653  -0.027795   0.088187
H  -0.223917   0.934737   0.121091
H  -0.584494  -0.415333  -0.570017
3
nstep = 879
O   0.050682  -0.027252   0.087180
H  -0.236471   0.924678   0.118529
H  -0.588408  -0.413957  -0.551343
3
nstep = 880
O   0.051779  -0.026657   0.086247
H  -0.249208   0.913517   0.115489
H  -0.593217  -0.412326  -0.533370
3
nstep = 881
O   0.052996  -0.026021   0.085423
H  -0.262179   0.902369   0.112253
H  -0.599719  -0.411346  -0.516950
3
nstep = 882
O   0.054371  -0.025369   0.084725
H  -0.275452   0.892368   0.109107
H  -0.608450  -0.411787  -0.502637
3
nstep = 883
O   0.055915  -0.024727   0.084146
H  -0.289070   0.884487   0.106313
H  -0.619532  -0.414167  -0.490581
3
nstep = 884
O   0.057602  -0.024125   0.083655
H  -0.302994   0.879359   0.104091
H  -0.632605  -0.418685  -0.480504
3
nstep = 885
O   0.059373  -0.023578   0.083203
H  -0.317056   0.877152   0.102606
H  -0.646872  -0.425228  -0.471789
3
nstep = 886
O   0.061140  -0.023089   0.082734
H  -0.330941   0.877543   0.101964
H  -0.661258  -0.433441  -0.463629
3
nstep = 887
O   0.062803  -0.022643   0.082190
H  -0.344215   0.879807   0.102210
H  -0.674602  -0.442835  -0.455185
3
nstep = 888
O   0.064266  -0.022213   0.081528
H  -0.356380   0.882981   0.103344
H  -0.685843  -0.452894  -0.445724
3
nstep = 889
O   0.065446  -0.021763   0.080715
H  -0.366944   0.886045   0.105326
H  -0.694150  -0.463160  -0.434702
3
nstep = 890
O   0.066283  -0.021257   0.079736
H  -0.375488   0.888080   0.108092
H  -0.699002  -0.473287  -0.421802
3
nstep = 891
O   0.066748  -0.020664   0.078592
H  -0.381719   0.888387   0.111555
H  -0.700221  -0.483077  -0.406949
3
nstep = 892
O   0.066846  -0.019962   0.077298
H  -0.385506   0.886565   0.115617
H  -0.697993  -0.492489  -0.390317
3
nstep = 893
O   0.066614  -0.019138   0.075887
H  -0.386918   0.882551   0.120169
H  -0.692869  -0.501654  -0.372297
3
nstep = 894
O   0.066124  -0.018192   0.074400
H  -0.386241   0.876639   0.125108
H  -0.685715  -0.510878  -0.353432
3
nstep = 895
O   0.065476  -0.017135   0.072879
H  -0.383964   0.869440   0.130347
H  -0.677617  -0.520594  -0.334337
3
nstep = 896
O   0.064782  -0.015990   0.071366
H  -0.380750   0.861823   0.135821
H  -0.669734  -0.531296  -0.315601
3
nstep = 897
O   0.064158  -0.014794   0.069892
H  -0.377372   0.854794   0.141492
H  -0.663117  -0.543414  -0.297694
3
nstep = 898
O   0.063700  -0.013592   0.068476
H  -0.374629   0.849339   0.147338
H  -0.658534  -0.557186  -0.280878
3
nstep = 899
O   0.063476  -0.012438   0.067119
H  -0.373248   0.846238   0.153346
H  -0.656335  -0.572545  -0.265177
3
nstep = 900
O   0.063515  -0.011383   0.065811
H  -0.373774   0.845880   0.159487
H  -0.656424  -0.589068  -0.250388
3
nstep = 901
O   0.063803  -0.010465   0.064533
H  -0.376494   0.848147   0.165699
H  -0.658318  -0.606017  -0.236156
3
nstep = 902
O   0.064297  -0.009704   0.063266
H  -0.381409   0.852411   0.171882
H  -0.661301  -0.622465  -0.222059
3
nstep = 903
O   0.064930  -0.009095   0.061992
H  -0.388261   0.857650   0.177898
H  -0.664577  -0.637448  -0.207694
3
nstep = 904
O   0.065629  -0.008615   0.060701
H  -0.396612   0.862638   0.183594
H  -0.667418  -0.650118  -0.192735
3
nstep = 905
O   0.066327  -0.008227   0.059389
H  -0.405932   0.866163   0.188821
H  -0.669261  -0.659847  -0.176965
3
nstep = 906
O   0.066968  -0.007889   0.058056
H  -0.415685   0.867192   0.193455
H  -0.669761  -0.666288  -0.160286
3
nstep = 907
O   0.067515  -0.007557   0.056711
H  -0.425391   0.865001   0.197418
H  -0.668814  -0.669412  -0.142715
3
nstep = 908
O   0.067954  -0.007192   0.055361
H  -0.434671   0.859253   0.200682
H  -0.666561  -0.669507  -0.124381
3
nstep = 909
O   0.068293  -0.006762   0.054017
H  -0.443285   0.850042   0.203284
H  -0.663365  -0.667174  -0.105488
3
nstep = 910
O   0.068560  -0.006246   0.052689
H  -0.451161   0.837889   0.205331
H  -0.659765  -0.663275  -0.086281
3
nstep = 911
O   0.068802  -0.005636   0.051380
H  -0.458399   0.823707   0.206994
H  -0.656390  -0.658843  -0.067002
3
nstep = 912
O   0.069072  -0.004941   0.050089
H  -0.465265   0.808703   0.208495
H  -0.653844  -0.654960  -0.047852
3
nstep = 913
O   0.069422  -0.004185   0.048809
H  -0.472133   0.794245   0.210089
H  -0.652577  -0.652601  -0.028969
3
nstep = 914
O   0.069888  -0.003406   0.047530
H  -0.479406   0.781665   0.212018
H  -0.652765  -0.652494  -0.010422
3
nstep = 915
O   0.070479  -0.002647   0.046238
H  -0.487398   0.772047   0.214478
H  -0.654239  -0.655010   0.007780
3
nstep = 916
O   0.071171  -0.001951   0.044928
H  -0.496215   0.766033   0.217569
H  -0.656493  -0.660131   0.025656
3
nstep = 917
O   0.071905  -0.001347   0.043599
H  -0.505677   0.763716   0.221272
H  -0.658764  -0.667480   0.043220
3
nstep = 918
O   0.072594  -0.000846   0.042260
H  -0.515313   0.764645   0.225446
H  -0.660162  -0.676429   0.060466
3
nstep = 919
O   0.073144  -0.000440   0.040928
H  -0.524439   0.767952   0.229855
H  -0.659824  -0.686224   0.077362
3
nstep = 920
O   0.073460  -0.000109   0.039625
H  -0.532293   0.772548   0.234214
H  -0.657028  -0.696115   0.093860
3
nstep = 921
O   0.073468   0.000176   0.038370
H  -0.538163   0.777321   0.238238
H  -0.651283  -0.705462   0.109908
3
nstep = 922
O   0.073119   0.000449   0.037183
H  -0.541494   0.781290   0.241683
H  -0.642367  -0.713795   0.125465
3
nstep = 923
O   0.072397   0.000739   0.036074
H  -0.541967   0.783716   0.244375
H  -0.630353  -0.720864   0.140506
3
nstep = 924
O   0.071323   0.001073   0.035050
H  -0.539538   0.784167   0.246228
H  -0.615595  -0.726646   0.155038
3
nstep = 925
O   0.069950   0.001467   0.034106
H  -0.534466   0.782556   0.247265
H  -0.598704  -0.731351   0.169116
3
nstep = 926
O   0.068363   0.001933   0.033225
H  -0.527303   0.779147   0.247620
H  -0.580468  -0.735387   0.182856
3
nstep = 927
O   0.066666   0.002465   0.032381
H  -0.518853   0.774531   0.247533
H  -0.561763  -0.739292   0.196438
3
nstep = 928
O   0.064974   0.003048   0.031541
H  -0.510106   0.769545   0.247333
H  -0.543437  -0.743631   0.210085
3
nstep = 929
O   0.063398   0.003650   0.030664
H  -0.502132   0.765158   0.247404
H  -0.526203  -0.748871   0.224037
3
nstep = 930
O   0.062033   0.004229   0.029714
H  -0.495937   0.762284   0.248136
H  -0.510551  -0.755265   0.238507
3
nstep = 931
O   0.060941   0.004742   0.028660
H  -0.492313   0.761585   0.249862
H  -0.496707  -0.762771   0.253650
3
nstep = 932
O   0.060149   0.005152   0.027485
H  -0.491702   0.763280   0.252796
H  -0.484644  -0.771031   0.269522
3
nstep = 933
O   0.059643   0.005440   0.026188
H  -0.494120   0.767062   0.256996
H  -0.474140  -0.779426   0.286075
3
nstep = 934
O   0.059379   0.005608   0.024784
H  -0.499177   0.772135   0.262355
H  -0.464846  -0.787183   0.303165
3
nstep = 935
O   0.059286   0.005676   0.023303
H  -0.506176   0.777378   0.268631
H  -0.456364  -0.793510   0.320589
3
nstep = 936
O   0.059287   0.005677   0.021778
H  -0.514260   0.781573   0.275501
H  -0.448305  -0.797720   0.338121
3
nstep = 937
O   0.059308   0.005649   0.020244
H  -0.522559   0.783612   0.282619
H  -0.440338  -0.799314   0.355545
3
nstep = 938
O   0.059284   0.005629   0.018733
H  -0.530305   0.782654   0.289657
H  -0.432212  -0.798040   0.372682
3
nstep = 939
O   0.059169   0.005649   0.017270
H  -0.536905   0.778220   0.296344
H  -0.423771  -0.793919   0.389407
3
nstep = 940
O   0.058936   0.005730   0.015870
H  -0.541991   0.770246   0.302486
H  -0.414958  -0.787247   0.405659
3
nstep = 941
O   0.058580   0.005885   0.014540
H  -0.545453   0.759097   0.307982
H  -0.405792  -0.778575   0.421451
3
nstep = 942
O   0.058115   0.006113   0.013272
H  -0.547447   0.745540   0.312841
H  -0.396352  -0.768660   0.436877
3
nstep = 943
O   0.057572   0.006399   0.012050
H  -0.548384   0.730682   0.317176
H  -0.386732  -0.758383   0.452090
3
nstep = 944
O   0.056994   0.006717   0.010850
H  -0.548871   0.715854   0.321187
H  -0.377005  -0.748650   0.467280
3
nstep = 945
O   0.056427   0.007032   0.009645
H  -0.549617   0.702449   0.325123
H  -0.367182  -0.740277   0.482622
3
nstep = 946
O   0.055907   0.007303   0.008414
H  -0.551295   0.691720   0.329214
H  -0.357184  -0.733883   0.498227
3
nstep = 947
O   0.055453   0.007495   0.007148
H  -0.554381   0.684573   0.333601
H  -0.346834  -0.729812   0.514099
3
nstep = 948
O   0.055059   0.007586   0.005857
H  -0.559024   0.681409   0.338266
H  -0.335877  -0.728097   0.530101
3
nstep = 949
O   0.054690   0.007568   0.004569
H  -0.564985   0.682063   0.343008
H  -0.324024  -0.728473   0.545958
3
nstep = 950
O   0.054294   0.007454   0.003332
H  -0.571680   0.685862   0.347467
H  -0.310994  -0.730437   0.561291
3
nstep = 951
O   0.053807   0.007265   0.002199
H  -0.578310   0.691781   0.351200
H  -0.296562  -0.733341   0.575683
3
nstep = 952
O   0.053165   0.007033   0.001222
H  -0.584026   0.698655   0.353769
H  -0.280585  -0.736496   0.588746
3
nstep = 953
O   0.052321   0.006787   0.000442
H  -0.588076   0.705357   0.354819
H  -0.263025  -0.739265   0.600178
3
nstep = 954
O   0.051244   0.006554  -0.000116
H  -0.589910   0.710944   0.354135
H  -0.243959  -0.741133   0.609799
3
nstep = 955
O   0.049928   0.006356  -0.000449
H  -0.589246   0.714739   0.351674
H  -0.223571  -0.741752   0.617581
3
nstep = 956
O   0.048392   0.006203  -0.000573
H  -0.586099   0.716389   0.347575
H  -0.202144  -0.740961   0.623662
3
nstep = 957
O   0.046679   0.006099  -0.000527
H  -0.580790   0.715889   0.342161
H  -0.180034  -0.738792   0.628338
3
nstep = 958
O   0.044849   0.006034  -0.000369
H  -0.573925   0.713579   0.335924
H  -0.157625  -0.735442   0.632052
3
nstep = 959
O   0.042980   0.005988  -0.000172
H  -0.566345   0.710106   0.329482
H  -0.135296  -0.731233   0.635348
3
nstep = 960
O   0.041153   0.005931  -0.000017
H  -0.559033   0.706335   0.323531
H  -0.113380  -0.726547   0.638818
3
nstep = 961
O   0.039448   0.005827   0.000017
H  -0.552986   0.703203   0.318770
H  -0.092144  -0.721749   0.643033
3
nstep = 962
O   0.037929   0.005641  -0.000138
H  -0.549052   0.701536   0.315810
H  -0.071772  -0.717112   0.648473
3
nstep = 963
O   0.036636   0.005350  -0.000530
H  -0.547772   0.701846   0.315087
H  -0.052375  -0.712761   0.655471
3
nstep = 964
O   0.035582   0.004946  -0.001181
H  -0.549264   0.704190   0.316801
H  -0.034012  -0.708637   0.664165
3
nstep = 965
O   0.034746   0.004441  -0.002081
H  -0.553197   0.708131   0.320885
H  -0.016707  -0.704507   0.674482
3
nstep = 966
O   0.034085   0.003866  -0.003195
H  -0.558867   0.712830   0.327034
H  -0.000458  -0.699999   0.686151
3
nstep = 967
O   0.033539   0.003257  -0.004466
H  -0.565352   0.717240   0.334774
H   0.014766  -0.694668   0.698750
3
nstep = 968
O   0.033044   0.002652  -0.005828
H  -0.571686   0.720311   0.343542
H   0.029024  -0.688068   0.711770
3
nstep = 969
O   0.032540   0.002084  -0.007211
H  -0.577010   0.721168   0.352769
H   0.042400  -0.679827   0.724679
3
nstep = 970
O   0.031981   0.001572  -0.008553
H  -0.580670   0.719226   0.361936
H   0.055001  -0.669701   0.736980
3
nstep = 971
O   0.031335   0.001128  -0.009800
H  -0.582281   0.714248   0.370613
H   0.066958  -0.657618   0.748260
3
nstep = 972
O   0.030585   0.000750  -0.010915
H  -0.581755   0.706373   0.378487
H   0.078428  -0.643697   0.758229
3
nstep = 973
O   0.029734   0.000427  -0.011879
H  -0.579310   0.696106   0.385388
H   0.089603  -0.628249   0.766747
3
nstep = 974
O   0.028799   0.000135  -0.012691
H  -0.575451   0.684277   0.391289
H   0.100709  -0.611754   0.773836
3
nstep = 975
O   0.027809  -0.000154  -0.013369
H  -0.570918   0.671965   0.396306
H   0.112011  -0.594820   0.779670
3
nstep = 976
O   0.026802  -0.000474  -0.013946
H  -0.566599   0.660372   0.400659
H   0.123802  -0.578114   0.784547
3
nstep = 977
O   0.025815  -0.000855  -0.014461
H  -0.563396   0.650664   0.404611
H   0.136388  -0.562296   0.788831
3
nstep = 978
O   0.024878  -0.001323  -0.014950
H  -0.562070   0.643784   0.408382
H   0.150063  -0.547934   0.792883
3
nstep = 979
O   0.024004  -0.001886  -0.015436
H  -0.563091   0.640291   0.412061
H   0.165069  -0.535436   0.796985
3
nstep = 980
O   0.023188  -0.002536  -0.015922
H  -0.566536   0.640252   0.415550
H   0.181558  -0.525000   0.801266
3
nstep = 981
O   0.022410  -0.003248  -0.016385
H  -0.572071   0.643238   0.418563
H   0.199546  -0.516593   0.805665
3
nstep = 982
O   0.021634  -0.003987  -0.016784
H  -0.579031   0.648419   0.420689
H   0.218914  -0.509953   0.809933
3
nstep = 983
O   0.020823  -0.004714  -0.017068
H  -0.586559   0.654740   0.421492
H   0.239418  -0.504639   0.813675
3
nstep = 984
O   0.019943  -0.005395  -0.017185
H  -0.593772   0.661109   0.420605
H   0.260726  -0.500102   0.816429
3
nstep = 985
O   0.018968  -0.006007  -0.017093
H  -0.599890   0.666553   0.417806
H   0.282444  -0.495760   0.817748
3
nstep = 986
O   0.017888  -0.006536  -0.016766
H  -0.604331   0.670328   0.413055
H   0.304165  -0.491074   0.817277
3
nstep = 987
O   0.016706  -0.006982  -0.016203
H  -0.606763   0.671987   0.406515
H   0.325498  -0.485592   0.814808
3
nstep = 988
O   0.015442  -0.007359  -0.015425
H  -0.607134   0.671406   0.398544
H   0.346104  -0.478983   0.810329
3
nstep = 989
O   0.014124  -0.007691  -0.014477
H  -0.605671   0.668792   0.389679
H   0.365727  -0.471059   0.804032
3
nstep = 990
O   0.012792  -0.008013  -0.013427
H  -0.602862   0.664660   0.380596
H   0.384224  -0.461769   0.796312
3
nstep = 991
O   0.011491  -0.008368  -0.012358
H  -0.599396   0.659767   0.372057
H   0.401578  -0.451191   0.787740
3
nstep = 992
O   0.010263  -0.008802  -0.011361
H  -0.596068   0.655008   0.364833
H   0.417902  -0.439500   0.779007
3
nstep = 993
O   0.009141  -0.009353  -0.010525
H  -0.593643   0.651259   0.359613
H   0.433417  -0.426931   0.770864
3
nstep = 994
O   0.008146  -0.010050  -0.009930
H  -0.592706   0.649214   0.356921
H   0.448412  -0.413725   0.764033
3
nstep = 995
O   0.007274  -0.010904  -0.009630
H  -0.593527   0.649228   0.357035
H   0.463178  -0.400085   0.759114
3
nstep = 996
O   0.006506  -0.011901  -0.009648
H  -0.595991   0.651237   0.359950
H   0.477937  -0.386134   0.756496
3
nstep = 997
O   0.005805  -0.013012  -0.009975
H  -0.599614   0.654770   0.365386
H   0.492776  -0.371895   0.756282
3
nstep = 998
O   0.005130  -0.014193  -0.010564
H  -0.603662   0.659063   0.372841
H   0.507621  -0.357287   0.758252
3
nstep = 999
O   0.004443  -0.015400  -0.011344
H  -0.607303   0.663228   0.381680
H   0.522252  -0.342152   0.761890
3
nstep = 1000
O   0.003716  -0.016589  -0.012227
H  -0.609765   0.666415   0.391228
H   0.536340  -0.326304   0.766469