          10
 STEP:           1
 P      4.999916      5.020186      4.988083
 O      4.961586      5.029997      6.760844
 O      6.473323      4.213674      5.045937
 O      3.485781      4.290886      5.007763
 O      5.000056      4.890947      3.268870
 O      5.078934      6.680501      4.935699
 H      5.913029      4.930707      2.913020
 H      6.716465      4.084988      5.990488
 H      4.126447      4.620021      7.069687
 H      3.251713      4.061385      4.089676
          10
 STEP:           2
 P      4.999021      5.023694      4.988610
 O      4.963925      5.028433      6.760146
 O      6.470147      4.214334      5.047019
 O      3.486396      4.290116      5.008045
 O      5.001160      4.890347      3.266876
 O      5.079251      6.677463      4.936088
 H      5.917447      4.927058      2.902686
 H      6.719631      4.075745      5.994133
 H      4.120206      4.622275      7.070717
 H      3.258808      4.048563      4.094281
          10
 STEP:           3
 P      4.998160      5.027692      4.989165
 O      4.966183      5.026703      6.759626
 O      6.467115      4.214812      5.048154
 O      3.486909      4.289205      5.008345
 O      5.002314      4.889544      3.264615
 O      5.079557      6.674079      4.936507
 H      5.920437      4.923577      2.893398
 H      6.721888      4.067123      5.996596
 H      4.115054      4.625006      7.071334
 H      3.266071      4.035896      4.098492
          10
 STEP:           4
 P      4.997336      5.032165      4.989748
 O      4.968334      5.024797      6.759300
 O      6.464240      4.215105      5.049355
 O      3.487325      4.288161      5.008673
 O      5.003535      4.888539      3.262081
 O      5.079849      6.670368      4.936955
 H      5.921662      4.920244      2.885374
 H      6.723070      4.059223      5.997543
 H      4.111383      4.628389      7.071398
 H      3.273440      4.023338      4.102090
          10
 STEP:           5
 P      4.996553      5.037097      4.990356
 O      4.970359      5.022714      6.759175
 O      6.461528      4.215209      5.050628
 O      3.487650      4.286989      5.009038
 O      5.004827      4.887336      3.259276
 O      5.080126      6.666347      4.937431
 H      5.920975      4.917051      2.878747
 H      6.723064      4.052122      5.996805
 H      4.109436      4.632524      7.070827
 H      3.280870      4.010860      4.104919
          10
 STEP:           6
 P      4.995812      5.042469      4.990987
 O      4.972249      5.020455      6.759258
 O      6.458983      4.215125      5.051966
 O      3.487887      4.285695      5.009442
 O      5.006185      4.885939      3.256204
 O      5.080387      6.662040      4.937933
 H      5.918426      4.913995      2.873558
 H      6.721818      4.045864      5.994385
 H      4.109293      4.637434      7.069597
 H      3.288342      3.998452      4.106905
          10
 STEP:           7
 P      4.995116      5.048259      4.991640
 O      4.974006      5.018027      6.759547
 O      6.456605      4.214856      5.053354
 O      3.488042      4.284285      5.009882
 O      5.007590      4.884349      3.252881
 O      5.080630      6.657472      4.938459
 H      5.914261      4.911081      2.869756
 H      6.719342      4.040452      5.990462
 H      4.110864      4.643068      7.067749
 H      3.295858      3.986133      4.108066
          10
 STEP:           8
 P      4.994464      5.054442      4.992310
 O      4.975643      5.015442      6.760040
 O      6.454387      4.214409      5.054766
 O      3.488117      4.282762      5.010350
 O      5.009011      4.882572      3.249324
 O      5.080855      6.652673      4.939006
 H      5.908913      4.908320      2.867199
 H      6.715703      4.035851      5.985382
 H      4.113895      4.649300      7.065386
 H      3.303440      3.973947      4.108503
          10
 STEP:           9
 P      4.993860      5.060990      4.992995
 O      4.977181      5.012714      6.760726
 O      6.452319      4.213795      5.056167
 O      3.488116      4.281129      5.010835
 O      5.010410      4.880611      3.245559
 O      5.081061      6.647674      4.939571
 H      5.902973      4.905723      2.865666
 H      6.711025      4.031989      5.979644
 H      4.117972      4.655946      7.062665
 H      3.311126      3.961970      4.108393
          10
 STEP:          10
 P      4.993302      5.067873      4.993692
 O      4.978651      5.009862      6.761595
 O      6.450388      4.213027      5.057516
 O      3.488044      4.279389      5.011322
 O      5.011740      4.878470      3.241613
 O      5.081249      6.642514      4.940153
 H      5.897150      4.903307      2.864877
 H      6.705471      4.028757      5.973859
 H      4.122555      4.662773      7.059791
 H      3.318962      3.950295      4.107960
          10
 STEP:          11
 P      4.992791      5.075055      4.994398
 O      4.980090      5.006906      6.762631
 O      6.448577      4.212119      5.058768
 O      3.487904      4.277543      5.011795
 O      5.012951      4.876154      3.237517
 O      5.081417      6.637235      4.940746
 H      5.892208      4.901088      2.864520
 H      6.699230      4.026025      5.968709
 H      4.127013      4.669522      7.056997
 H      3.326993      3.939028      4.107448
          10
 STEP:          12
 P      4.992327      5.082500      4.995109
 O      4.981534      5.003865      6.763820
 O      6.446872      4.211089      5.059879
 O      3.487700      4.275595      5.012240
 O      5.013995      4.873668      3.233300
 O      5.081568      6.631882      4.941348
 H      5.888878      4.899079      2.864292
 H      6.692493      4.023655      5.964867
 H      4.130686      4.675934      7.054521
 H      3.335260      3.928276      4.107099
          10
 STEP:          13
 P      4.991909      5.090167      4.995822
 O      4.983020      5.000758      6.765147
 O      6.445255      4.209951      5.060810
 O      3.487440      4.273547      5.012642
 O      5.014835      4.871019      3.228989
 O      5.081702      6.626506      4.941955
 H      5.887759      4.897291      2.863945
 H      6.685427      4.021518      5.962924
 H      4.132966      4.681779      7.052580
 H      3.343792      3.918136      4.107123
          10
 STEP:          14
 P      4.991536      5.098010      4.996536
 O      4.984574      4.997599      6.766601
 O      6.443716      4.208722      5.061535
 O      3.487129      4.271406      5.012992
 O      5.015445      4.868212      3.224604
 O      5.081820      6.621166      4.942563
 H      5.889220      4.895728      2.863324
 H      6.678151      4.019518      5.963294
 H      4.133380      4.686892      7.051341
 H      3.352602      3.908687      4.107679
          10
 STEP:          15
 P      4.991206      5.105983      4.997247
 O      4.986211      4.994397      6.768176
 O      6.442246      4.207412      5.062043
 O      3.486776      4.269177      5.013284
 O      5.015820      4.865255      3.220157
 O      5.081924      6.615920      4.943169
 H      5.893340      4.894384      2.862397
 H      6.670719      4.017606      5.966151
 H      4.131667      4.691192      7.050891
 H      3.361690      3.899981      4.108863
          10
 STEP:          16
 P      4.990919      5.114035      4.997954
 O      4.987929      4.991156      6.769873
 O      6.440840      4.206029      5.062339
 O      3.486388      4.266871      5.013515
 O      5.015976      4.862155      3.215652
 O      5.082017      6.610837      4.943768
 H      5.899884      4.893242      2.861256
 H      6.663117      4.015790      5.971396
 H      4.127824      4.694693      7.051229
 H      3.371038      3.892038      4.110695
          10
 STEP:          17
 P      4.990672      5.122113      4.998656
 O      4.989712      4.987874      6.771695
 O      6.439501      4.204578      5.062447
 O      3.485975      4.264498      5.013688
 O      5.015944      4.858923      3.211084
 O      5.082099      6.605985      4.944357
 H      5.908346      4.892278      2.860097
 H      6.655268      4.014127      5.978669
 H      4.122113      4.697502      7.052261
 H      3.380616      3.884844      4.113124
          10
 STEP:          18
 P      4.990462      5.130162      4.999351
 O      4.991530      4.984546      6.773652
 O      6.438229      4.203062      5.062403
 O      3.485546      4.262072      5.013808
 O      5.015768      4.855567      3.206448
 O      5.082175      6.601439      4.944931
 H      5.918027      4.891456      2.859180
 H      6.647058      4.012719      5.987403
 H      4.115011      4.699789      7.053825
 H      3.390382      3.878351      4.116027
          10
 STEP:          19
 P      4.990288      5.138126      5.000039
 O      4.993343      4.981165      6.775754
 O      6.437029      4.201481      5.062251
 O      3.485110      4.259607      5.013886
 O      5.015499      4.852099      3.201733
 O      5.082247      6.597275      4.945487
 H      5.928140      4.890732      2.858786
 H      6.638355      4.011685      5.996908
 H      4.107145      4.701765      7.055712
 H      3.400289      3.872481      4.119224
          10
 STEP:          20
 P      4.990146      5.145946      5.000718
 O      4.995109      4.977725      6.778015
 O      6.435905      4.199837      5.062039
 O      3.484678      4.257120      5.013933
 O      5.015187      4.848530      3.196931
 O      5.082319      6.593572      4.946022
 H      5.937900      4.890062      2.859175
 H      6.629039      4.011148      6.006455
 H      4.099202      4.703646      7.057698
 H      3.410285      3.867133      4.122490
          10
 STEP:          21
 P      4.990034      5.153565      5.001390
 O      4.996786      4.974220      6.780443
 O      6.434857      4.198130      5.061810
 O      3.484258      4.254626      5.013964
 O      5.014877      4.844872      3.192038
 O      5.082394      6.590409      4.946531
 H      5.946606      4.889400      2.860560
 H      6.619016      4.011214      6.015354
 H      4.091847      4.705630      7.059569
 H      3.420322      3.862193      4.125581
          10
 STEP:          22
 P      4.989948      5.160925      5.002052
 O      4.998338      4.970649      6.783048
 O      6.433884      4.196365      5.061603
 O      3.483859      4.252144      5.013991
 O      5.014606      4.841136      3.187052
 O      5.082476      6.587862      4.947012
 H      5.953696      4.888700      2.863081
 H      6.608232      4.011960      6.023014
 H      4.085662      4.707876      7.061145
 H      3.430355      3.857546      4.128260
          10
 STEP:          23
 P      4.989885      5.167971      5.002705
 O      4.999736      4.967012      6.785831
 O      6.432984      4.194546      5.061450
 O      3.483489      4.249687      5.014026
 O      5.014400      4.837334      3.181977
 O      5.082570      6.586008      4.947461
 H      5.958779      4.887925      2.866806
 H      6.596679      4.013426      6.028984
 H      4.081093      4.710495      7.062295
 H      3.440349      3.853089      4.130318
          10
 STEP:          24
 P      4.989842      5.174649      5.003348
 O      5.000964      4.963312      6.788793
 O      6.432150      4.192682      5.061369
 O      3.483156      4.247270      5.014079
 O      5.014273      4.833477      3.176823
 O      5.082678      6.584915      4.947875
 H      5.961658      4.887042      2.871722
 H      6.584393      4.015613      6.032978
 H      4.078429      4.713545      7.062939
 H      3.450275      3.848740      4.131603
          10
 STEP:          25
 P      4.989815      5.180912      5.003980
 O      5.002013      4.959558      6.791930
 O      6.431372      4.190782      5.061371
 O      3.482866      4.244905      5.014151
 O      5.014228      4.829575      3.171604
 O      5.082805      6.584648      4.948251
 H      5.962336      4.886027      2.877741
 H      6.571453      4.018478      6.034885
 H      4.077776      4.717027      7.063059
 H      3.460113      3.844453      4.132040
          10
 STEP:          26
 P      4.989801      5.186716      5.004601
 O      5.002890      4.955759      6.795233
 O      6.430640      4.188859      5.061455
 O      3.482624      4.242599      5.014244
 O      5.014255      4.825638      3.166337
 O      5.082954      6.585261      4.948587
 H      5.961014      4.884867      2.884708
 H      6.557977      4.021939      6.034773
 H      4.079059      4.720895      7.062694
 H      3.469850      3.840221      4.131635
          10
 STEP:          27
 P      4.989796      5.192022      5.005208
 O      5.003610      4.951929      6.798687
 O      6.429943      4.186927      5.061610
 O      3.482437      4.240359      5.014352
 O      5.014332      4.821675      3.161045
 O      5.083128      6.586796      4.948881
 H      5.958083      4.883560      2.892411
 H      6.544111      4.025878      6.032885
 H      4.082018      4.725055      7.061938
 H      3.479475      3.836075      4.130478
          10
 STEP:          28
 P      4.989796      5.196801      5.005801
 O      5.004202      4.948081      6.802276
 O      6.429266      4.185000      5.061814
 O      3.482310      4.238187      5.014464
 O      5.014430      4.817693      3.155751
 O      5.083328      6.589285      4.949131
 H      5.954099      4.882115      2.900594
 H      6.530022      4.030147      6.029621
 H      4.086227      4.729375      7.060936
 H      3.488976      3.832081      4.128731
          10
 STEP:          29
 P      4.989799      5.201031      5.006378
 O      5.004700      4.944233      6.805982
 O      6.428597      4.183096      5.062038
 O      3.482248      4.236085      5.014568
 O      5.014509      4.813699      3.150480
 O      5.083557      6.592745      4.949336
 H      5.949743      4.880553      2.908980
 H      6.515889      4.034575      6.025512
 H      4.091119      4.733695      7.059870
 H      3.498339      3.828329      4.126605
          10
 STEP:          30
 P      4.989802      5.204699      5.006937
 O      5.005148      4.940401      6.809780
 O      6.427924      4.181229      5.062248
 O      3.482256      4.234052      5.014649
 O      5.014526      4.809695      3.145254
 O      5.083815      6.597178      4.949497
 H      5.945759      4.878901      2.917287
 H      6.501888      4.038979      6.021180
 H      4.096028      4.737841      7.058946
 H      3.507545      3.824922      4.124341
          10
 STEP:          31
 P      4.989802      5.207799      5.007476
 O      5.005589      4.936602      6.813651
 O      6.427234      4.179416      5.062409
 O      3.482338      4.232087      5.014692
 O      5.014440      4.805688      3.140094
 O      5.084101      6.602568      4.949615
 H      5.942873      4.877189      2.925259
 H      6.488187      4.043173      6.017277
 H      4.100256      4.741644      7.058375
 H      3.516572      3.821965      4.122177
          10
 STEP:          32
 P      4.989797      5.210337      5.007994
 O      5.006065      4.932849      6.817571
 O      6.426519      4.177670      5.062486
 O      3.482500      4.230190      5.014682
 O      5.014214      4.801681      3.135017
 O      5.084414      6.608889      4.949691
 H      5.941695      4.875442      2.932688
 H      6.474932      4.046987      6.014418
 H      4.103157      4.744955      7.058346
 H      3.525390      3.819546      4.120327
          10
 STEP:          33
 P      4.989785      5.212324      5.008488
 O      5.006606      4.929155      6.821523
 O      6.425771      4.176003      5.062455
 O      3.482746      4.228359      5.014609
 O      5.013825      4.797679      3.130036
 O      5.084752      6.616097      4.949727
 H      5.942627      4.873671      2.939427
 H      6.462245      4.050273      6.013097
 H      4.104221      4.747665      7.059007
 H      3.533966      3.817735      4.118963
          10
 STEP:          34
 P      4.989766      5.213781      5.008955
 O      5.007232      4.925530      6.825493
 O      6.424983      4.174423      5.062302
 O      3.483080      4.226596      5.014465
 O      5.013268      4.793689      3.125161
 O      5.085111      6.624135      4.949725
 H      5.945790      4.871869      2.945403
 H      6.450224      4.052918      6.013623
 H      4.103160      4.749721      7.060439
 H      3.542266      3.816569      4.118194
          10
 STEP:          35
 P      4.989739      5.214735      5.009393
 O      5.007943      4.921980      6.829469
 O      6.424152      4.172938      5.062028
 O      3.483506      4.224903      5.014247
 O      5.012554      4.789722      3.120397
 O      5.085487      6.632937      4.949688
 H      5.951007      4.870005      2.950609
 H      6.438940      4.054850      6.016070
 H      4.099956      4.751124      7.062648
 H      3.550251      3.816052      4.118066
          10
 STEP:          36
 P      4.989704      5.215216      5.009799
 O      5.008724      4.918507      6.833447
 O      6.423276      4.171549      5.061648
 O      3.484026      4.223285      5.013954
 O      5.011714      4.785786      3.115748
 O      5.085875      6.642427      4.949620
 H      5.957827      4.868025      2.955089
 H      6.428451      4.056033      6.020272
 H      4.094864      4.751932      7.065568
 H      3.557887      3.816151      4.118548
          10
 STEP:          37
 P      4.989662      5.215262      5.010172
 O      5.009544      4.915110      6.837426
 O      6.422352      4.170257      5.061191
 O      3.484644      4.221745      5.013594
 O      5.010792      4.781892      3.111213
 O      5.086270      6.652520      4.949524
 H      5.965607      4.865861      2.958915
 H      6.418801      4.056466      6.025854
 H      4.088372      4.752240      7.069071
 H      3.565142      3.816800      4.119543
          10
 STEP:          38
 P      4.989615      5.214912      5.010509
 O      5.010366      4.911788      6.841407
 O      6.421378      4.169061      5.060692
 O      3.485360      4.220292      5.013174
 O      5.009834      4.778051      3.106792
 O      5.086666      6.663131      4.949404
 H      5.973601      4.863437      2.962169
 H      6.410028      4.056175      6.032288
 H      4.081122      4.752168      7.072992
 H      3.571987      3.817902      4.120895
          10
 STEP:          39
 P      4.989563      5.214207      5.010807
 O      5.011145      4.908535      6.845392
 O      6.420352      4.167959      5.060196
 O      3.486177      4.218933      5.012706
 O      5.008892      4.774272      3.102487
 O      5.087057      6.674168      4.949265
 H      5.981057      4.860674      2.964928
 H      6.402166      4.055204      6.038971
 H      4.073822      4.751841      7.077148
 H      3.578398      3.819340      4.122399
          10
 STEP:          40
 P      4.989510      5.213190      5.011065
 O      5.011840      4.905346      6.849387
 O      6.419273      4.166946      5.059742
 O      3.487094      4.217675      5.012205
 O      5.008008      4.770563      3.098297
 O      5.087438      6.685542      4.949109
 H      5.987298      4.857505      2.967246
 H      6.395244      4.053605      6.045293
 H      4.067160      4.751375      7.081367
 H      3.584358      3.820984      4.123822
          10
 STEP:          41
 P      4.989456      5.211903      5.011281
 O      5.012418      4.902214      6.853397
 O      6.418140      4.166020      5.059370
 O      3.488112      4.216528      5.011683
 O      5.007221      4.766930      3.094226
 O      5.087802      6.697163      4.948941
 H      5.991778      4.853871      2.969159
 H      6.389287      4.051435      6.050700
 H      4.061736      4.750868      7.085498
 H      3.589850      3.822700      4.124930
          10
 STEP:          42
 P      4.989404      5.210389      5.011454
 O      5.012850      4.899136      6.857429
 O      6.416950      4.165177      5.059111
 O      3.489231      4.215497      5.011155
 O      5.006555      4.763378      3.090277
 O      5.088144      6.708944      4.948762
 H      5.994120      4.849734      2.970675
 H      6.384313      4.048747      6.054733
 H      4.058017      4.750391      7.089425
 H      3.594863      3.824370      4.125504
          10
 STEP:          43
 P      4.989356      5.208688      5.011583
 O      5.013118      4.896111      6.861483
 O      6.415703      4.164414      5.058987
 O      3.490450      4.214589      5.010629
 O      5.006025      4.759911      3.086456
 O      5.088459      6.720798      4.948576
 H      5.994139      4.845074      2.971779
 H      6.380336      4.045585      6.057060
 H      4.056301      4.749988      7.093075
 H      3.599384      3.825897      4.125371
          10
 STEP:          44
 P      4.989313      5.206840      5.011667
 O      5.013217      4.893142      6.865557
 O      6.414400      4.163730      5.059010
 O      3.491769      4.213805      5.010113
 O      5.005629      4.756534      3.082768
 O      5.088742      6.732645      4.948388
 H      5.991849      4.839891      2.972433
 H      6.377361      4.041986      6.057489
 H      4.056703      4.749673      7.096420
 H      3.603399      3.827216      4.124418
          10
 STEP:          45
 P      4.989276      5.204882      5.011708
 O      5.013150      4.890234      6.869641
 O      6.413040      4.163122      5.059183
 O      3.493190      4.213148      5.009608
 O      5.005357      4.753248      3.079220
 O      5.088989      6.744408      4.948203
 H      5.987468      4.834202      2.972580
 H      6.375387      4.037972      6.055977
 H      4.059148      4.749436      7.099475
 H      3.606889      3.828301      4.122610
          10
 STEP:          46
 P      4.989246      5.202850      5.011706
 O      5.012937      4.887393      6.873725
 O      6.411626      4.162589      5.059497
 O      3.494712      4.212615      5.009111
 O      5.005183      4.750053      3.075821
 O      5.089196      6.756016      4.948022
 H      5.981405      4.828042      2.972149
 H      6.374403      4.033553      6.052633
 H      4.063375      4.749237      7.102303
 H      3.609833      3.829166      4.119991
          10
 STEP:          47
 P      4.989224      5.200775      5.011663
 O      5.012603      4.884627      6.877794
 O      6.410158      4.162133      5.059936
 O      3.496336      4.212203      5.008614
 O      5.005073      4.746950      3.072580
 O      5.089360      6.767403      4.947852
 H      5.974238      4.821457      2.971054
 H      6.374393      4.028722      6.047708
 H      4.068949      4.749018      7.105004
 H      3.612206      3.829860      4.116680
          10
 STEP:          48
 P      4.989208      5.198689      5.011579
 O      5.012186      4.881943      6.881831
 O      6.408640      4.161753      5.060474
 O      3.498063      4.211905      5.008107
 O      5.004985      4.743937      3.069504
 O      5.089480      6.778511      4.947693
 H      5.966676      4.814501      2.969208
 H      6.375330      4.023459      6.041588
 H      4.075292      4.748703      7.107714
 H      3.613982      3.830460      4.112855
          10
 STEP:          49
 P      4.989200      5.196618      5.011458
 O      5.011730      4.879350      6.885819
 O      6.407076      4.161452      5.061078
 O      3.499893      4.211715      5.007575
 O      5.004870      4.741013      3.066604
 O      5.089551      6.789284      4.947548
 H      5.959500      4.807230      2.966518
 H      6.377182      4.017729      6.034765
 H      4.081722      4.748204      7.110590
 H      3.615135      3.831066      4.108734
          10
 STEP:          50
 P      4.989200      5.194587      5.011301
 O      5.011280      4.876856      6.889738
 O      6.405468      4.161233      5.061708
 O      3.501827      4.211624      5.007006
 O      5.004681      4.738176      3.063886
 O      5.089573      6.799674      4.947419
 H      5.953477      4.799695      2.962904
 H      6.379906      4.011490      6.027807
 H      4.087523      4.747434      7.113798
 H      3.615643      3.831782      4.104547
          10
 STEP:          51
 P      4.989207      5.192619      5.011110
 O      5.010880      4.874466      6.893573
 O      6.403822      4.161098      5.062324
 O      3.503865      4.211627      5.006384
 O      5.004380      4.735425      3.061359
 O      5.089545      6.809637      4.947307
 H      5.949264      4.791937      2.958302
 H      6.383454      4.004692      6.021309
 H      4.092020      4.746312      7.117491
 H      3.615490      3.832711      4.100523
          10
 STEP:          52
 P      4.989221      5.190734      5.010890
 O      5.010565      4.872186      6.897309
 O      6.402141      4.161049      5.062887
 O      3.506005      4.211715      5.005698
 O      5.003938      4.732760      3.059027
 O      5.089465      6.819134      4.947212
 H      5.947307      4.783977      2.952677
 H      6.387772      3.997294      6.015830
 H      4.094677      4.744779      7.121788
 H      3.614668      3.833944      4.096856
          10
 STEP:          53
 P      4.989243      5.188948      5.010641
 O      5.010355      4.870020      6.900935
 O      6.400430      4.161090      5.063364
 O      3.508246      4.211883      5.004941
 O      5.003348      4.730181      3.056892
 O      5.089333      6.828130      4.947135
 H      5.947771      4.775822      2.946030
 H      6.392800      3.989271      6.011823
 H      4.095173      4.742808      7.126752
 H      3.613180      3.835553      4.093699
          10
 STEP:          54
 P      4.989274      5.187277      5.010369
 O      5.010256      4.867967      6.904445
 O      6.398694      4.161220      5.063732
 O      3.510584      4.212127      5.004106
 O      5.002618      4.727691      3.054955
 O      5.089148      6.836594      4.947077
 H      5.950502      4.767463      2.938409
 H      6.398472      3.980629      6.009576
 H      4.093456      4.740408      7.132379
 H      3.611035      3.837583      4.091148
          10
 STEP:          55
 P      4.989315      5.185735      5.010074
 O      5.010254      4.866026      6.907840
 O      6.396937      4.161436      5.063981
 O      3.513015      4.212443      5.003193
 O      5.001778      4.725291      3.053210
 O      5.088909      6.844500      4.947040
 H      5.955059      4.758882      2.929902
 H      6.404711      3.971420      6.009162
 H      4.089755      4.737629      7.138594
 H      3.608255      3.840052      4.089234
          10
 STEP:          56
 P      4.989367      5.184333      5.009761
 O      5.010321      4.864190      6.911124
 O      6.395166      4.161734      5.064115
 O      3.515535      4.212831      5.002204
 O      5.000869      4.722980      3.051652
 O      5.088616      6.851826      4.947023
 H      5.960782      4.750063      2.920641
 H      6.411431      3.961743      6.010432
 H      4.084532      4.734549      7.145262
 H      3.604867      3.842952      4.087922
          10
 STEP:          57
 P      4.989433      5.183080      5.009432
 O      5.010418      4.862454      6.914304
 O      6.393387      4.162104      5.064149
 O      3.518138      4.213291      5.001146
 O      4.999939      4.720759      3.050270
 O      5.088269      6.858552      4.947027
 H      5.966891      4.740998      2.910783
 H      6.418528      3.951751      6.013034
 H      4.078418      4.731274      7.152200
 H      3.600910      3.846248      4.087115
          10
 STEP:          58
 P      4.989513      5.181984      5.009090
 O      5.010503      4.860810      6.917390
 O      6.391606      4.162535      5.064110
 O      3.520818      4.213824      5.000030
 O      4.999037      4.718626      3.049053
 O      5.087867      6.864660      4.947055
 H      5.972588      4.731690      2.900507
 H      6.425884      3.941637      6.016465
 H      4.072113      4.727915      7.159205
 H      3.596423      3.849885      4.086663
          10
 STEP:          59
 P      4.989610      5.181053      5.008738
 O      5.010531      4.859251      6.920390
 O      6.389832      4.163014      5.064028
 O      3.523567      4.214432      4.998867
 O      4.998206      4.716579      3.047992
 O      5.087409      6.870137      4.947107
 H      5.977139      4.722156      2.889993
 H      6.433366      3.931627      6.020138
 H      4.066308      4.724587      7.166076
 H      3.591454      3.853791      4.086375
          10
 STEP:          60
 P      4.989725      5.180291      5.008379
 O      5.010465      4.857770      6.923314
 O      6.388075      4.163528      5.063936
 O      3.526380      4.215120      4.997673
 O      4.997484      4.714615      3.047076
 O      5.086896      6.874972      4.947183
 H      5.979941      4.712425      2.879415
 H      6.440833      3.921957      6.023458
 H      4.061611      4.721389      7.172626
 H      3.586049      3.857890      4.086038
          10
 STEP:          61
 P      4.989862      5.179704      5.008016
 O      5.010276      4.856362      6.926167
 O      6.386342      4.164064      5.063863
 O      3.529249      4.215890      4.996462
 O      4.996894      4.712733      3.046297
 O      5.086328      6.879153      4.947284
 H      5.980557      4.702536      2.868930
 H      6.448141      3.912859      6.025876
 H      4.058500      4.718407      7.178705
 H      3.580257      3.862109      4.085437
          10
 STEP:          62
 P      4.990021      5.179295      5.007651
 O      5.009943      4.855023      6.928955
 O      6.384645      4.164608      5.063833
 O      3.532167      4.216743      4.995248
 O      4.996451      4.710930      3.045647
 O      5.085704      6.882672      4.947410
 H      5.978744      4.692533      2.858666
 H      6.455149      3.904543      6.026943
 H      4.057288      4.715700      7.184202
 H      3.574128      3.866386      4.084378
          10
 STEP:          63
 P      4.990204      5.179066      5.007286
 O      5.009459      4.853752      6.931677
 O      6.382991      4.165152      5.063862
 O      3.535127      4.217683      4.994043
 O      4.996155      4.709206      3.045122
 O      5.085025      6.885522      4.947560
 H      5.974464      4.682458      2.848717
 H      6.461728      3.897184      6.026339
 H      4.058107      4.713305      7.189054
 H      3.567708      3.870679      4.082709
          10
 STEP:          64
 P      4.990412      5.179019      5.006923
 O      5.008827      4.852548      6.934332
 O      6.381389      4.165688      5.063955
 O      3.538121      4.218708      4.992855
 O      4.995994      4.707559      3.044720
 O      5.084291      6.887698      4.947735
 H      5.967880      4.672351      2.839139
 H      6.467769      3.890913      6.023896
 H      4.060902      4.711227      7.193251
 H      3.561048      3.874975      4.080341
          10
 STEP:          65
 P      4.990646      5.179155      5.006563
 O      5.008063      4.851413      6.936914
 O      6.379844      4.166212      5.064112
 O      3.541144      4.219817      4.991689
 O      4.995943      4.705989      3.044441
 O      5.083503      6.889196      4.947933
 H      5.959354      4.662240      2.829940
 H      6.473185      3.885806      6.019609
 H      4.065434      4.709447      7.196831
 H      3.554195      3.879291      4.077253
          10
 STEP:          66
 P      4.990908      5.179475      5.006210
 O      5.007194      4.850352      6.939414
 O      6.378363      4.166723      5.064319
 O      3.544189      4.221007      4.990545
 O      4.995968      4.704499      3.044289
 O      5.082660      6.890013      4.948155
 H      5.949420      4.652141      2.821084
 H      6.477918      3.881882      6.013640
 H      4.071292      4.707916      7.199881
 H      3.547206      3.883676      4.073503
          10
 STEP:          67
 P      4.991198      5.179979      5.005862
 O      5.006254      4.849369      6.941820
 O      6.376948      4.167226      5.064555
 O      3.547247      4.222271      4.989417
 O      4.996024      4.703090      3.044268
 O      5.081764      6.890147      4.948399
 H      5.938755      4.642052      2.812491
 H      6.481940      3.879101      6.006308
 H      4.077919      4.706565      7.202533
 H      3.540137      3.888203      4.069216
          10
 STEP:          68
 P      4.991516      5.180664      5.005523
 O      5.005286      4.848471      6.944120
 O      6.375601      4.167725      5.064788
 O      3.550312      4.223606      4.988300
 O      4.996062      4.701765      3.044388
 O      5.080816      6.889599      4.948664
 H      5.928121      4.631953      2.804044
 H      6.485252      3.877367      5.998084
 H      4.084650      4.705301      7.204949
 H      3.533053      3.892967      4.064568
          10
 STEP:          69
 P      4.991864      5.181530      5.005191
 O      5.004336      4.847665      6.946298
 O      6.374321      4.168232      5.064981
 O      3.553375      4.225002      4.987183
 O      4.996031      4.700530      3.044656
 O      5.079816      6.888369      4.948950
 H      5.918291      4.621807      2.795607
 H      6.487887      3.876532      5.989556
 H      4.090780      4.704026      7.207307
 H      3.526023      3.898069      4.059775
          10
 STEP:          70
 P      4.992241      5.182573      5.004868
 O      5.003446      4.846957      6.948342
 O      6.373107      4.168758      5.065093
 O      3.556430      4.226455      4.986057
 O      4.995887      4.699389      3.045080
 O      5.078765      6.886461      4.949257
 H      5.909957      4.611572      2.787050
 H      6.489897      3.876413      5.981389
 H      4.095630      4.702641      7.209781
 H      3.519119      3.903614      4.055058
          10
 STEP:          71
 P      4.992647      5.183791      5.004554
 O      5.002653      4.846352      6.950239
 O      6.371955      4.169316      5.065081
 O      3.559467      4.227958      4.984911
 O      4.995595      4.698346      3.045665
 O      5.077665      6.883877      4.949582
 H      5.903630      4.601205      2.778276
 H      6.491350      3.876810      5.974269
 H      4.098645      4.701063      7.212512
 H      3.512417      3.909696      4.050632
          10
 STEP:          72
 P      4.993084      5.185179      5.004248
 O      5.001980      4.845856      6.951982
 O      6.370864      4.169919      5.064907
 O      3.562479      4.229505      4.983739
 O      4.995138      4.697407      3.046413
 O      5.076516      6.880625      4.949926
 H      5.899568      4.590682      2.769249
 H      6.492318      3.877536      5.968824
 H      4.099470      4.699241      7.215584
 H      3.505990      3.916389      4.046675
          10
 STEP:          73
 P      4.993552      5.186733      5.003952
 O      5.001435      4.845467      6.953568
 O      6.369831      4.170576      5.064541
 O      3.565457      4.231093      4.982535
 O      4.994517      4.696573      3.047317
 O      5.075321      6.876711      4.950288
 H      5.897731      4.580006      2.760018
 H      6.492857      3.878438      5.965542
 H      4.098010      4.697160      7.219009
 H      3.499905      3.923747      4.043322
          10
 STEP:          74
 P      4.994052      5.188447      5.003664
 O      5.001007      4.845186      6.955002
 O      6.368856      4.171294      5.063969
 O      3.568393      4.232719      4.981297
 O      4.993750      4.695843      3.048368
 O      5.074079      6.872145      4.950666
 H      5.897796      4.569220      2.750721
 H      6.493001      3.879430      5.964701
 H      4.094444      4.694850      7.222716
 H      3.494225      3.931794      4.040644
          10
 STEP:          75
 P      4.994583      5.190315      5.003385
 O      5.000671      4.845007      6.956290
 O      6.367941      4.172071      5.063189
 O      3.571280      4.234383      4.980030
 O      4.992871      4.695215      3.049548
 O      5.072793      6.866938      4.951060
 H      5.899219      4.558400      2.741571
 H      6.492752      3.880507      5.966328
 H      4.089192      4.692382      7.226568
 H      3.488998      3.940528      4.038648
          10
 STEP:          76
 P      4.995146      5.192329      5.003114
 O      5.000392      4.844925      6.957444
 O      6.367090      4.172905      5.062220
 O      3.574110      4.236085      4.978738
 O      4.991919      4.694685      3.050838
 O      5.071464      6.861104      4.951469
 H      5.901322      4.547659      2.732837
 H      6.492074      3.881744      5.970190
 H      4.082852      4.689855      7.230372
 H      3.484261      3.949918      4.037275
          10
 STEP:          77
 P      4.995741      5.194480      5.002852
 O      5.000127      4.844931      6.958479
 O      6.366310      4.173784      5.061092
 O      3.576878      4.237827      4.977432
 O      4.990940      4.694246      3.052216
 O      5.070094      6.854661      4.951891
 H      5.903389      4.537124      2.724807
 H      6.490907      3.883282      5.975835
 H      4.076109      4.687383      7.233913
 H      3.480035      3.959909      4.036403
          10
 STEP:          78
 P      4.996370      5.196758      5.002598
 O      4.999836      4.845020      6.959409
 O      6.365607      4.174699      5.059845
 O      3.579578      4.239612      4.976124
 O      4.989975      4.693892      3.053660
 O      5.068683      6.847626      4.952327
 H      5.904753      4.526929      2.717762
 H      6.489168      3.885306      5.982663
 H      4.069650      4.685081      7.236974
 H      3.476330      3.970428      4.035857
          10
 STEP:          79
 P      4.997032      5.199151      5.002352
 O      4.999481      4.845185      6.960246
 O      6.364988      4.175636      5.058526
 O      3.582205      4.241444      4.974832
 O      4.989057      4.693618      3.055150
 O      5.067235      6.840023      4.952774
 H      5.904857      4.517202      2.711947
 H      6.486776      3.888015      5.990001
 H      4.064096      4.683054      7.239361
 H      3.473139      3.981389      4.035426
          10
 STEP:          80
 P      4.997726      5.201646      5.002113
 O      4.999032      4.845419      6.961002
 O      6.364459      4.176584      5.057179
 O      3.584756      4.243327      4.973569
 O      4.988213      4.693419      3.056671
 O      5.065751      6.831878      4.953232
 H      5.903294      4.508047      2.707554
 H      6.483654      3.891596      5.997183
 H      4.059946      4.681385      7.240918
 H      3.470448      3.992700      4.034880
          10
 STEP:          81
 P      4.998454      5.204228      5.001882
 O      4.998469      4.845719      6.961684
 O      6.364027      4.177533      5.055846
 O      3.587228      4.245266      4.972354
 O      4.987455      4.693293      3.058208
 O      5.064233      6.823219      4.953699
 H      5.899838      4.499541      2.704709
 H      6.479751      3.896199      6.003613
 H      4.057543      4.680130      7.241541
 H      3.468235      4.004270      4.033994
          10
 STEP:          82
 P      4.999214      5.206879      5.001658
 O      4.997783      4.846084      6.962296
 O      6.363693      4.178475      5.054561
 O      3.589618      4.247263      4.971199
 O      4.986787      4.693240      3.059756
 O      5.062683      6.814080      4.954175
 H      5.894446      4.491721      2.703459
 H      6.475038      3.901930      6.008808
 H      4.057055      4.679315      7.241175
 H      3.466475      4.016020      4.032573
          10
 STEP:          83
 P      5.000006      5.209582      5.001439
 O      4.996978      4.846513      6.962839
 O      6.363458      4.179410      5.053350
 O      3.591923      4.249322      4.970116
 O      4.986201      4.693261      3.061311
 O      5.061105      6.804498      4.954657
 H      5.887269      4.484583      2.703774
 H      6.469521      3.908834      6.012428
 H      4.058468      4.678931      7.239828
 H      3.465148      4.027884      4.030473
          10
 STEP:          84
 P      5.000829      5.212312      5.001226
 O      4.996067      4.847009      6.963310
 O      6.363322      4.180336      5.052229
 O      3.594141      4.251444      4.969111
 O      4.985675      4.693364      3.062875
 O      5.059501      6.794515      4.955144
 H      5.878639      4.478072      2.705545
 H      6.463238      3.916899      6.014290
 H      4.061584      4.678934      7.237560
 H      3.464238      4.039812      4.027619
          10
 STEP:          85
 P      5.001680      5.215048      5.001018
 O      4.995076      4.847576      6.963702
 O      6.363282      4.181259      5.051207
 O      3.596267      4.253629      4.968186
 O      4.985179      4.693556      3.064455
 O      5.057873      6.784178      4.955635
 H      5.869055      4.472087      2.708587
 H      6.456259      3.926055      6.014378
 H      4.066031      4.679251      7.234484
 H      3.463739      4.051775      4.024016
          10
 STEP:          86
 P      5.002558      5.217762      5.000813
 O      4.994039      4.848221      6.964006
 O      6.363332      4.182186      5.050281
 O      3.598300      4.255878      4.967338
 O      4.984675      4.693849      3.066061
 O      5.056227      6.773539      4.956127
 H      5.859150      4.466479      2.712654
 H      6.448681      3.936175      6.012835
 H      4.071289      4.679776      7.230757
 H      3.463656      4.063757      4.019748
          10
 STEP:          87
 P      5.003461      5.220426      5.000610
 O      4.992997      4.848949      6.964210
 O      6.363467      4.183127      5.049438
 O      3.600235      4.258189      4.966560
 O      4.984118      4.694257      3.067708
 O      5.054564      6.762652      4.956619
 H      5.849643      4.461065      2.717459
 H      6.440628      3.947088      6.009960
 H      4.076723      4.680383      7.226568
 H      3.463999      4.075753      4.014969
          10
 STEP:          88
 P      5.004385      5.223008      5.000409
 O      4.991996      4.849771      6.964303
 O      6.363679      4.184095      5.048658
 O      3.602067      4.260561      4.965839
 O      4.983465      4.694794      3.069407
 O      5.052890      6.751580      4.957108
 H      5.841268      4.455638      2.722701
 H      6.432240      3.958582      6.006185
 H      4.081644      4.680933      7.222119
 H      3.464789      4.087764      4.009887
          10
 STEP:          89
 P      5.005327      5.225476      5.000207
 O      4.991080      4.850693      6.964272
 O      6.363963      4.185103      5.047917
 O      3.603792      4.262993      4.965164
 O      4.982675      4.695475      3.071172
 O      5.051207      6.740389      4.957592
 H      5.834686      4.449998      2.728106
 H      6.423670      3.970420      6.002043
 H      4.085378      4.681286      7.217607
 H      3.466045      4.099788      4.004741
          10
 STEP:          90
 P      5.006283      5.227792      5.000005
 O      4.990286      4.851723      6.964108
 O      6.364310      4.186165      5.047186
 O      3.605406      4.265482      4.964520
 O      4.981719      4.696313      3.073009
 O      5.049520      6.729152      4.958068
 H      5.830388      4.443979      2.733462
 H      6.415071      3.982357      5.998127
 H      4.087360      4.681321      7.213191
 H      3.467783      4.111817      3.999775
          10
 STEP:          91
 P      5.007251      5.229920      4.999800
 O      4.989641      4.852865      6.963805
 O      6.364714      4.187294      5.046435
 O      3.606905      4.268029      4.963895
 O      4.980584      4.697314      3.074920
 O      5.047833      6.717945      4.958535
 H      5.828616      4.437474      2.738660
 H      6.406591      3.994154      5.995024
 H      4.087214      4.680950      7.208979
 H      3.470013      4.123831      3.995219
          10
 STEP:          92
 P      5.008226      5.231820      4.999593
 O      4.989152      4.854121      6.963363
 O      6.365170      4.188502      5.045641
 O      3.608286      4.270632      4.963277
 O      4.979276      4.698483      3.076898
 O      5.046150      6.706849      4.958989
 H      5.829322      4.430464      2.743702
 H      6.398366      4.005599      5.993251
 H      4.084819      4.680131      7.205004
 H      3.472732      4.135795      3.991265
          10
 STEP:          93
 P      5.009205      5.233452      4.999381
 O      4.988812      4.855489      6.962786
 O      6.365675      4.189796      5.044789
 O      3.609544      4.273293      4.962659
 O      4.977817      4.699815      3.078930
 O      5.044475      6.695950      4.959428
 H      5.832167      4.423016      2.748700
 H      6.390512      4.016516      5.993184
 H      4.080331      4.678876      7.201228
 H      3.475920      4.147663      3.988052
          10
 STEP:          94
 P      5.010184      5.234773      4.999166
 O      4.988598      4.856964      6.962084
 O      6.366225      4.191182      5.043876
 O      3.610679      4.276010      4.962035
 O      4.976247      4.701303      3.080995
 O      5.042811      6.685335      4.959848
 H      5.836588      4.415278      2.753849
 H      6.383129      4.026781      5.995002
 H      4.074157      4.677244      7.197547
 H      3.479544      4.159369      3.985659
          10
 STEP:          95
 P      5.011160      5.235744      4.998945
 O      4.988474      4.858537      6.961268
 O      6.366820      4.192661      5.042911
 O      3.611687      4.278786      4.961406
 O      4.974613      4.702933      3.083072
 O      5.041162      6.675092      4.960248
 H      5.841874      4.407454      2.759389
 H      6.376296      4.036316      5.998663
 H      4.066892      4.675333      7.193815
 H      3.483552      4.170838      3.984097
          10
 STEP:          96
 P      5.012131      5.236323      4.998719
 O      4.988396      4.860200      6.960354
 O      6.367458      4.194231      5.041918
 O      3.612567      4.281620      4.960774
 O      4.972964      4.704691      3.085139
 O      5.039530      6.665311      4.960624
 H      5.847272      4.399774      2.765566
 H      6.370080      4.045089      6.003912
 H      4.059235      4.673262      7.189869
 H      3.487875      4.181986      3.983309
          10
 STEP:          97
 P      5.013095      5.236471      4.998487
 O      4.988324      4.861941      6.959354
 O      6.368138      4.195890      5.040929
 O      3.613318      4.284512      4.960146
 O      4.971349      4.706563      3.087175
 O      5.037919      6.656077      4.960974
 H      5.852064      4.392468      2.772598
 H      6.364534      4.053101      6.010321
 H      4.051898      4.671158      7.185550
 H      3.492431      4.192718      3.983178
          10
 STEP:          98
 P      5.014050      5.236152      4.998250
 O      4.988216      4.863751      6.958282
 O      6.368863      4.197630      5.039984
 O      3.613940      4.287463      4.959533
 O      4.969809      4.708534      3.089162
 O      5.036331      6.647474      4.961296
 H      5.855638      4.385736      2.780654
 H      6.359705      4.060375      6.017353
 H      4.045531      4.669137      7.180724
 H      3.497127      4.202941      3.983536
          10
 STEP:          99
 P      5.014995      5.235334      4.998008
 O      4.988040      4.865622      6.957149
 O      6.369631      4.199447      5.039125
 O      3.614430      4.290472      4.958947
 O      4.968379      4.710594      3.091087
 O      5.034768      6.639578      4.961586
 H      5.857527      4.379737      2.789837
 H      6.355630      4.066946      6.024425
 H      4.040669      4.667294      7.175295
 H      3.501863      4.212561      3.984181
          10
 STEP:         100
 P      5.015929      5.233989      4.997760
 O      4.987775      4.867544      6.955963
 O      6.370443      4.201333      5.038390
 O      3.614789      4.293535      4.958400
 O      4.967079      4.712735      3.092941
 O      5.033231      6.632460      4.961845
 H      5.857441      4.374567      2.800180
 H      6.352344      4.072848      6.030970
 H      4.037690      4.665697      7.169210
 H      3.506539      4.221488      3.984892
          10
 STEP:         101
 P      5.016850      5.232097      4.997508
 O      4.987408      4.869514      6.954727
 O      6.371302      4.203282      5.037814
 O      3.615013      4.296651      4.957907
 O      4.965921      4.714953      3.094722
 O      5.031723      6.626179      4.962070
 H      5.855276      4.370255      2.811643
 H      6.349874      4.078113      6.036490
 H      4.036795      4.664376      7.162463
 H      3.511055      4.229641      3.985455
          10
 STEP:         102
 P      5.017758      5.229645      4.997251
 O      4.986940      4.871527      6.953444
 O      6.372209      4.205286      5.037425
 O      3.615102      4.299816      4.957477
 O      4.964904      4.717248      3.096430
 O      5.030244      6.620780      4.962259
 H      5.851122      4.366757      2.824121
 H      6.348247      4.082763      6.040584
 H      4.037996      4.663326      7.155094
 H      3.515320      4.236950      3.985678
          10
 STEP:         103
 P      5.018651      5.226626      4.996989
 O      4.986382      4.873581      6.952113
 O      6.373166      4.207338      5.037243
 O      3.615051      4.303022      4.957121
 O      4.964014      4.719624      3.098071
 O      5.028795      6.616299      4.962413
 H      5.845251      4.363951      2.837446
 H      6.347485      4.086809      6.042977
 H      4.041119      4.662501      7.147184
 H      3.519254      4.243357      3.985420
          10
 STEP:         104
 P      5.019528      5.223044      4.996724
 O      4.985757      4.875678      6.950728
 O      6.374178      4.209432      5.037276
 O      3.614858      4.306263      4.956844
 O      4.963230      4.722090      3.099653
 O      5.027379      6.612752      4.962529
 H      5.838108      4.361643      2.851401
 H      6.347610      4.090249      6.043523
 H      4.045810      4.661819      7.138854
 H      3.522789      4.248815      3.984596
          10
 STEP:         105
 P      5.020386      5.218912      4.996456
 O      4.985096      4.877820      6.949284
 O      6.375248      4.211560      5.037527
 O      3.614516      4.309531      4.956645
 O      4.962519      4.724658      3.101187
 O      5.025996      6.610144      4.962608
 H      5.830279      4.359570      2.865732
 H      6.348642      4.093071      6.042218
 H      4.051559      4.661159      7.130252
 H      3.525875      4.253296      3.983197
          10
 STEP:         106
 P      5.021223      5.214252      4.996185
 O      4.984440      4.880010      6.947773
 O      6.376383      4.213714      5.037986
 O      3.614020      4.312815      4.956524
 O      4.961845      4.727341      3.102686
 O      5.024647      6.608462      4.962649
 H      5.822440      4.357421      2.880168
 H      6.350602      4.095248      6.039193
 H      4.057738      4.660374      7.121547
 H      3.528475      4.256783      3.981281
          10
 STEP:         107
 P      5.022036      5.209094      4.995911
 O      4.983830      4.882255      6.946184
 O      6.377588      4.215886      5.038638
 O      3.613364      4.316104      4.956471
 O      4.961170      4.730156      3.104163
 O      5.023335      6.607678      4.962652
 H      5.815289      4.354864      2.894446
 H      6.353509      4.096744      6.034713
 H      4.063654      4.659299      7.112911
 H      3.530567      4.259272      3.978971
          10
 STEP:         108
 P      5.022821      5.203476      4.995637
 O      4.983308      4.884558      6.944511
 O      6.378870      4.218070      5.039455
 O      3.612540      4.319385      4.956477
 O      4.960460      4.733115      3.105628
 O      5.022060      6.607752      4.962618
 H      5.809458      4.351582      2.908330
 H      6.357380      4.097512      6.029161
 H      4.068627      4.657767      7.104510
 H      3.532141      4.260772      3.976441
          10
 STEP:         109
 P      5.023573      5.197443      4.995363
 O      4.982910      4.886924      6.942745
 O      6.380239      4.220257      5.040408
 O      3.611540      4.322647      4.956530
 O      4.959691      4.736228      3.107089
 O      5.020825      6.608632      4.962548
 H      5.805416      4.347318      2.921635
 H      6.362230      4.097499      6.023021
 H      4.072076      4.655633      7.096483
 H      3.533195      4.261306      3.973897
          10
 STEP:         110
 P      5.024290      5.191045      4.995091
 O      4.982659      4.889354      6.940880
 O      6.381703      4.222439      5.041458
 O      3.610356      4.325874      4.956618
 O      4.958854      4.739498      3.108550
 O      5.019630      6.610254      4.962442
 H      5.803393      4.341921      2.934241
 H      6.368068      4.096649      6.016841
 H      4.073607      4.652792      7.088929
 H      3.533735      4.260902      3.971554
          10
 STEP:         111
 P      5.024965      5.184338      4.994821
 O      4.982563      4.891845      6.938915
 O      6.383271      4.224607      5.042566
 O      3.608979      4.329054      4.956727
 O      4.957960      4.742918      3.110012
 O      5.018479      6.612551      4.962302
 H      5.803337      4.335367      2.946092
 H      6.374898      4.094908      6.011191
 H      4.073075      4.649203      7.081905
 H      3.533769      4.259600      3.969623
          10
 STEP:         112
 P      5.025597      5.177379      4.994556
 O      4.982611      4.894389      6.936850
 O      6.384954      4.226753      5.043696
 O      3.607402      4.332171      4.956848
 O      4.957033      4.746473      3.111470
 O      5.017371      6.615446      4.962128
 H      5.804920      4.327770      2.957185
 H      6.382714      4.092236      6.006606
 H      4.070610      4.644897      7.075419
 H      3.533307      4.257443      3.968283
          10
 STEP:         113
 P      5.026180      5.170227      4.994298
 O      4.982778      4.896975      6.934688
 O      6.386762      4.228866      5.044815
 O      3.605614      4.335211      4.956972
 O      4.956114      4.750141      3.112921
 O      5.016310      6.618862      4.961923
 H      5.807595      4.319364      2.967553
 H      6.391498      4.088613      6.003523
 H      4.066594      4.639975      7.069443
 H      3.532355      4.254480      3.967678
          10
 STEP:         114
 P      5.026711      5.162942      4.994049
 O      4.983028      4.899588      6.932434
 O      6.388706      4.230933      5.045900
 O      3.603610      4.338159      4.957092
 O      4.955251      4.753892      3.114358
 O      5.015296      6.622719      4.961687
 H      5.810687      4.310465      2.977241
 H      6.401218      4.084051      6.002219
 H      4.061598      4.634599      7.063921
 H      3.530918      4.250762      3.967900
          10
 STEP:         115
 P      5.027188      5.155585      4.993811
 O      4.983315      4.902208      6.930093
 O      6.390797      4.232943      5.046940
 O      3.601380      4.341003      4.957208
 O      4.954493      4.757696      3.115777
 O      5.014330      6.626937      4.961423
 H      5.813484      4.301428      2.986294
 H      6.411820      4.078600      6.002771
 H      4.056297      4.628967      7.058791
 H      3.528997      4.246342      3.968987
          10
 STEP:         116
 P      5.027608      5.148211      4.993586
 O      4.983595      4.904819      6.927671
 O      6.393048      4.234878      5.047936
 O      3.598918      4.343729      4.957319
 O      4.953886      4.761522      3.117175
 O      5.013414      6.631439      4.961132
 H      5.815321      4.292607      2.994739
 H      6.423230      4.072360      6.005040
 H      4.051382      4.623289      7.053987
 H      3.526587      4.241268      3.970917
          10
 STEP:         117
 P      5.027970      5.140878      4.993378
 O      4.983826      4.907403      6.925174
 O      6.395471      4.236721      5.048901
 O      3.596217      4.346325      4.957432
 O      4.953472      4.765342      3.118551
 O      5.012548      6.636147      4.960816
 H      5.815642      4.284319      3.002583
 H      6.435345      4.065470      6.008688
 H      4.047485      4.617771      7.049461
 H      3.523679      4.235591      3.973618
          10
 STEP:         118
 P      5.028272      5.133639      4.993189
 O      4.983975      4.909942      6.922606
 O      6.398078      4.238452      5.049857
 O      3.593273      4.348779      4.957552
 O      4.953278      4.769131      3.119905
 O      5.011733      6.640992      4.960477
 H      5.814039      4.276813      3.009807
 H      6.448038      4.058113      6.013229
 H      4.045120      4.612589      7.045177
 H      3.520261      4.229356      3.976968
          10
 STEP:         119
 P      5.028514      5.126544      4.993020
 O      4.984018      4.912423      6.919971
 O      6.400884      4.240053      5.050831
 O      3.590082      4.351083      4.957689
 O      4.953325      4.772869      3.121240
 O      5.010970      6.645904      4.960117
 H      5.810278      4.270261      3.016373
 H      6.461159      4.050497      6.018083
 H      4.044652      4.607881      7.041124
 H      3.516319      4.222604      3.980806
          10
 STEP:         120
 P      5.028695      5.119639      4.992875
 O      4.983940      4.914836      6.917272
 O      6.403901      4.241501      5.051850
 O      3.586640      4.353227      4.957856
 O      4.953619      4.776543      3.122560
 O      5.010259      6.650821      4.959737
 H      5.804302      4.264734      3.022221
 H      6.474546      4.042840      6.022653
 H      4.046270      4.603735      7.037313
 H      3.511839      4.215374      3.984948
          10
 STEP:         121
 P      5.028815      5.112967      4.992756
 O      4.983739      4.917174      6.914507
 O      6.407142      4.242780      5.052941
 O      3.582946      4.355203      4.958064
 O      4.954156      4.780146      3.123873
 O      5.009601      6.655683      4.959338
 H      5.796236      4.260205      3.027276
 H      6.488027      4.035361      6.026379
 H      4.049981      4.600181      7.033776
 H      3.506811      4.207704      3.989199
          10
 STEP:         122
 P      5.028874      5.106568      4.992665
 O      4.983425      4.919433      6.911677
 O      6.410618      4.243872      5.054124
 O      3.579001      4.357006      4.958325
 O      4.954922      4.783677      3.125186
 O      5.008995      6.660437      4.958923
 H      5.786376      4.256541      3.031447
 H      6.501439      4.028259      6.028787
 H      4.055609      4.597190      7.030565
 H      3.501227      4.199630      3.993374
          10
 STEP:         123
 P      5.028870      5.100478      4.992603
 O      4.983016      4.921614      6.908780
 O      6.414338      4.244763      5.055411
 O      3.574804      4.358628      4.958650
 O      4.955890      4.787142      3.126506
 O      5.008443      6.665034      4.958492
 H      5.775169      4.253507      3.034639
 H      6.514628      4.021706      6.029528
 H      4.062807      4.594671      7.027752
 H      3.495088      4.191193      3.997312
          10
 STEP:         124
 P      5.028805      5.094729      4.992573
 O      4.982542      4.923722      6.905811
 O      6.418309      4.245443      5.056806
 O      3.570359      4.360067      4.959047
 O      4.957026      4.790555      3.127844
 O      5.007944      6.669432      4.958046
 H      5.763185      4.250777      3.036746
 H      6.527465      4.015832      6.028399
 H      4.071081      4.592479      7.025423
 H      3.488406      4.182437      4.000895
          10
 STEP:         125
 P      5.028679      5.089347      4.992576
 O      4.982039      4.925765      6.902764
 O      6.422532      4.245905      5.058305
 O      3.565668      4.361317      4.959520
 O      4.958292      4.793931      3.129209
 O      5.007499      6.673590      4.957587
 H      5.751069      4.247960      3.037668
 H      6.539849      4.010722      6.025359
 H      4.079821      4.590419      7.023677
 H      3.481201      4.173416      4.004055
          10
 STEP:         126
 P      5.028490      5.084358      4.992612
 O      4.981546      4.927753      6.899636
 O      6.427007      4.246148      5.059892
 O      3.560736      4.362374      4.960073
 O      4.959648      4.797290      3.130610
 O      5.007108      6.677473      4.957115
 H      5.739479      4.244633      3.037311
 H      6.551713      4.006410      6.020535
 H      4.088357      4.588265      7.022615
 H      3.473506      4.164194      4.006785
          10
 STEP:         127
 P      5.028241      5.079782      4.992682
 O      4.981102      4.929696      6.896420
 O      6.431728      4.246172      5.061541
 O      3.555569      4.363236      4.960701
 O      4.961055      4.800650      3.132056
 O      5.006771      6.681052      4.956631
 H      5.729011      4.240395      3.035598
 H      6.563025      4.002876      6.014220
 H      4.096031      4.585782      7.022336
 H      3.465365      4.154847      4.009136
          10
 STEP:         128
 P      5.027930      5.075635      4.992787
 O      4.980741      4.931605      6.893112
 O      6.436688      4.245985      5.063219
 O      3.550172      4.363898      4.961401
 O      4.962484      4.804025      3.133553
 O      5.006487      6.684300      4.956137
 H      5.720116      4.234928      3.032477
 H      6.573791      4.000048      6.006866
 H      4.102271      4.582761      7.022921
 H      3.456832      4.145459      4.011207
          10
 STEP:         129
 P      5.027559      5.071931      4.992925
 O      4.980488      4.933485      6.889707
 O      6.441873      4.245598      5.064884
 O      3.544553      4.364357      4.962165
 O      4.963920      4.807419      3.135108
 O      5.006257      6.687194      4.955632
 H      5.713036      4.228053      3.027938
 H      6.584050      3.997808      5.999059
 H      4.106681      4.579048      7.024422
 H      3.447969      4.136124      4.013136
          10
 STEP:         130
 P      5.027130      5.068680      4.993097
 O      4.980350      4.935339      6.886206
 O      6.447266      4.245022      5.066489
 O      3.538720      4.364612      4.962983
 O      4.965359      4.810830      3.136721
 O      5.006079      6.689715      4.955119
 H      5.707765      4.219767      3.022015
 H      6.593871      3.996003      5.991479
 H      4.109095      4.574575      7.026854
 H      3.438842      4.126942      4.015080
          10
 STEP:         131
 P      5.026643      5.065887      4.993302
 O      4.980322      4.937163      6.882611
 O      6.452850      4.244275      5.067983
 O      3.532682      4.364660      4.963846
 O      4.966814      4.814240      3.138392
 O      5.005953      6.691846      4.954597
 H      5.704061      4.210259      3.014793
 H      6.603335      3.994461      5.984839
 H      4.109606      4.569374      7.030180
 H      3.429519      4.118008      4.017200
          10
 STEP:         132
 P      5.026101      5.063557      4.993538
 O      4.980380      4.938945      6.878928
 O      6.458604      4.243373      5.069323
 O      3.526449      4.364501      4.964744
 O      4.968307      4.817626      3.140117
 O      5.005878      6.693574      4.954067
 H      5.701488      4.199881      3.006410
 H      6.612527      3.993017      5.979813
 H      4.108547      4.563581      7.034317
 H      3.420067      4.109415      4.019637
          10
 STEP:         133
 P      5.025505      5.061689      4.993804
 O      4.980494      4.940671      6.875166
 O      6.464508      4.242330      5.070470
 O      3.520032      4.364136      4.965671
 O      4.969871      4.820954      3.141888
 O      5.005852      6.694890      4.953529
 H      5.699496      4.189101      2.997047
 H      6.621513      3.991537      5.976938
 H      4.106434      4.557409      7.039134
 H      3.410547      4.101243      4.022505
          10
 STEP:         134
 P      5.024860      5.060283      4.994098
 O      4.980623      4.942323      6.871336
 O      6.470544      4.241159      5.071400
 O      3.513443      4.363566      4.966621
 O      4.971535      4.824191      3.143697
 O      5.005874      6.695785      4.952984
 H      5.697495      4.178443      2.986917
 H      6.630324      3.989944      5.976545
 H      4.103890      4.551128      7.044466
 H      3.401014      4.093556      4.025871
          10
 STEP:         135
 P      5.024167      5.059332      4.994419
 O      4.980728      4.943882      6.867452
 O      6.476695      4.239867      5.072106
 O      3.506695      4.362796      4.967593
 O      4.973331      4.827305      3.145534
 O      5.005941      6.696255      4.952431
 H      5.694929      4.168424      2.976253
 H      6.638945      3.988237      5.978696
 H      4.101559      4.545025      7.050131
 H      3.391513      4.086402      4.029752
          10
 STEP:         136
 P      5.023431      5.058831      4.994766
 O      4.980771      4.945332      6.863526
 O      6.482948      4.238457      5.072599
 O      3.499802      4.361831      4.968589
 O      4.975283      4.830266      3.147389
 O      5.006054      6.696297      4.951871
 H      5.691328      4.159511      2.965290
 H      6.647309      3.986490      5.983179
 H      4.100040      4.539372      7.055939
 H      3.382079      4.079804      4.034109
          10
 STEP:         137
 P      5.022653      5.058771      4.995135
 O      4.980722      4.946657      6.859573
 O      6.489295      4.236931      5.072904
 O      3.492779      4.360679      4.969614
 O      4.977410      4.833052      3.149253
 O      5.006209      6.695910      4.951303
 H      5.686340      4.152075      2.954253
 H      6.655302      3.984842      5.989538
 H      4.099825      4.534404      7.061709
 H      3.372735      4.073766      4.038851
          10
 STEP:         138
 P      5.021839      5.059141      4.995526
 O      4.980560      4.947848      6.855605
 O      6.495727      4.235285      5.073059
 O      3.485642      4.359350      4.970677
 O      4.979719      4.835650      3.151118
 O      5.006406      6.695096      4.950727
 H      5.679750      4.146373      2.943344
 H      6.662784      3.983479      5.997151
 H      4.101272      4.530298      7.067281
 H      3.363495      4.068273      4.043835
          10
 STEP:         139
 P      5.020991      5.059929      4.995935
 O      4.980274      4.948896      6.851633
 O      6.502236      4.233519      5.073106
 O      3.478408      4.357854      4.971789
 O      4.982213      4.838053      3.152978
 O      5.006645      6.693859      4.950143
 H      5.671488      4.142533      2.932733
 H      6.669602      3.982602      6.005308
 H      4.104577      4.527160      7.072527
 H      3.354365      4.063292      4.048884
          10
 STEP:         140
 P      5.020112      5.061121      4.996360
 O      4.979864      4.949802      6.847666
 O      6.508812      4.231631      5.073089
 O      3.471097      4.356205      4.972965
 O      4.984883      4.840264      3.154830
 O      5.006923      6.692204      4.949551
 H      5.661624      4.140540      2.922551
 H      6.675612      3.982403      6.013302
 H      4.109769      4.525015      7.077355
 H      3.345344      4.058777      4.053796
          10
 STEP:         141
 P      5.019207      5.062704      4.996799
 O      4.979339      4.950567      6.843708
 O      6.515445      4.229622      5.073047
 O      3.463725      4.354413      4.974216
 O      4.987712      4.842294      3.156673
 O      5.007240      6.690141      4.948952
 H      5.650365      4.140237      2.912876
 H      6.680695      3.983046      6.020494
 H      4.116708      4.523810      7.081717
 H      3.336428      4.054679      4.058365
          10
 STEP:         142
 P      5.018278      5.064661      4.997249
 O      4.978721      4.951202      6.839763
 O      6.522121      4.227494      5.073011
 O      3.456312      4.352494      4.975554
 O      4.990676      4.844163      3.158508
 O      5.007595      6.687678      4.948346
 H      5.638043      4.141332      2.903737
 H      6.684766      3.984653      6.026366
 H      4.125093      4.523408      7.085614
 H      3.327615      4.050949      4.062400
          10
 STEP:         143
 P      5.017329      5.066974      4.997707
 O      4.978039      4.951718      6.835830
 O      6.528825      4.225255      5.073006
 O      3.448876      4.350457      4.976990
 O      4.993744      4.845898      3.160341
 O      5.007987      6.684828      4.947734
 H      5.625088      4.143402      2.895107
 H      6.687781      3.987293      6.030550
 H      4.134482      4.523596      7.089093
 H      3.318906      4.047547      4.065749
          10
 STEP:         144
 P      5.016362      5.069625      4.998169
 O      4.977329      4.952133      6.831907
 O      6.535539      4.222914      5.073045
 O      3.441435      4.348316      4.978527
 O      4.996878      4.847532      3.162180
 O      5.008414      6.681607      4.947116
 H      5.612004      4.145925      2.886908
 H      6.689743      3.990982      6.032851
 H      4.144319      4.524101      7.092244
 H      3.310308      4.044448      4.068309
          10
 STEP:         145
 P      5.015379      5.072593      4.998632
 O      4.976632      4.952467      6.827988
 O      6.542245      4.220482      5.073130
 O      3.434006      4.346078      4.980167
 O      5.000039      4.849104      3.164034
 O      5.008875      6.678033      4.946494
 H      5.599326      4.148316      2.879024
 H      6.690697      3.995683      6.033255
 H      4.153981      4.524603      7.095192
 H      3.301837      4.041650      4.070045
          10
 STEP:         146
 P      5.014384      5.075857      4.999092
 O      4.975990      4.952742      6.824067
 O      6.548920      4.217974      5.073253
 O      3.426602      4.343754      4.981904
 O      5.003190      4.850650      3.165914
 O      5.009369      6.674125      4.945867
 H      5.587563      4.149985      2.871322
 H      6.690726      4.001308      6.031926
 H      4.162836      4.524774      7.098079
 H      3.293519      4.039168      4.070988
          10
 STEP:         147
 P      5.013379      5.079394      4.999546
 O      4.975439      4.952975      6.820138
 O      6.555544      4.215408      5.073397
 O      3.419238      4.341348      4.983731
 O      5.006298      4.852205      3.167829
 O      5.009894      6.669908      4.945236
 H      5.577145      4.150407      2.863680
 H      6.689952      4.007730      6.029197
 H      4.170319      4.524306      7.101039
 H      3.285386      4.037041      4.071238
          10
 STEP:         148
 P      5.012364      5.083179      4.999989
 O      4.975009      4.953184      6.816198
 O      6.562095      4.212803      5.073536
 O      3.411922      4.338866      4.985635
 O      5.009337      4.853795      3.169787
 O      5.010451      6.665407      4.944601
 H      5.568360      4.149199      2.856025
 H      6.688519      4.014784      6.025552
 H      4.176006      4.522962      7.104169
 H      3.277477      4.035322      4.070944
          10
 STEP:         149
 P      5.011343      5.087185      5.000419
 O      4.974713      4.953377      6.812249
 O      6.568550      4.210179      5.073638
 O      3.404664      4.336312      4.987603
 O      5.012296      4.855434      3.171787
 O      5.011037      6.660654      4.943962
 H      5.561322      4.146176      2.848358
 H      6.686590      4.022287      6.021588
 H      4.179673      4.520603      7.107503
 H      3.269836      4.034073      4.070293
          10
 STEP:         150
 P      5.010317      5.091385      5.000830
 O      4.974554      4.953556      6.808296
 O      6.574889      4.207556      5.073665
 O      3.397473      4.333692      4.989622
 O      5.015174      4.857121      3.173824
 O      5.011651      6.655680      4.943319
 H      5.555960      4.141379      2.840783
 H      6.684330      4.030051      6.017964
 H      4.181329      4.517215      7.110995
 H      3.262503      4.033361      4.069485
          10
 STEP:         151
 P      5.009287      5.095748      5.001220
 O      4.974518      4.953715      6.804352
 O      6.581093      4.204953      5.073584
 O      3.390357      4.331011      4.991679
 O      5.017979      4.858844      3.175886
 O      5.012291      6.650525      4.942670
 H      5.552039      4.135065      2.833497
 H      6.681897      4.037899      6.015326
 H      4.181214      4.512908      7.114512
 H      3.255514      4.033243      4.068717
          10
 STEP:         152
 P      5.008254      5.100243      5.001585
 O      4.974578      4.953841      6.800435
 O      6.587147      4.202388      5.073366
 O      3.383326      4.328276      4.993759
 O      5.020728      4.860578      3.177955
 O      5.012957      6.645228      4.942017
 H      5.549206      4.127661      2.826776
 H      6.679428      4.045682      6.014227
 H      4.179750      4.507894      7.117847
 H      3.248899      4.033769      4.068163
          10
 STEP:         153
 P      5.007220      5.104837      5.001923
 O      4.974703      4.953919      6.796564
 O      6.593036      4.199873      5.072992
 O      3.376391      4.325492      4.995853
 O      5.023442      4.862293      3.180010
 O      5.013646      6.639835      4.941357
 H      5.547049      4.119690      2.820945
 H      6.677032      4.053292      6.015043
 H      4.177472      4.502458      7.120745
 H      3.242674      4.034968      4.067957
          10
 STEP:         154
 P      5.006185      5.109496      5.002230
 O      4.974858      4.953930      6.792764
 O      6.598750      4.197418      5.072460
 O      3.369561      4.322669      4.997952
 O      5.026141      4.863957      3.182029
 O      5.014358      6.634393      4.940689
 H      5.545153      4.111706      2.816336
 H      6.674785      4.060667      6.017913
 H      4.174959      4.496909      7.122930
 H      3.236846      4.036851      4.068184
          10
 STEP:         155
 P      5.005151      5.114184      5.002504
 O      4.975010      4.953857      6.789055
 O      6.604280      4.195031      5.071782
 O      3.362847      4.319815      5.000050
 O      5.028843      4.865540      3.183993
 O      5.015091      6.628954      4.940011
 H      5.543147      4.104224      2.813258
 H      6.672736      4.067789      6.022711
 H      4.172761      4.491551      7.124138
 H      3.231406      4.039408      4.068873
          10
 STEP:         156
 P      5.004119      5.118864      5.002743
 O      4.975128      4.953684      6.785458
 O      6.609620      4.192714      5.070987
 O      3.356258      4.316939      5.002145
 O      5.031563      4.867017      3.185883
 O      5.015844      6.623573      4.939323
 H      5.540728      4.097676      2.811972
 H      6.670911      4.074672      6.029067
 H      4.171344      4.486644      7.124139
 H      3.226334      4.042607      4.069994
          10
 STEP:         157
 P      5.003090      5.123500      5.002945
 O      4.975193      4.953402      6.781989
 O      6.614764      4.190472      5.070114
 O      3.349805      4.314051      5.004240
 O      5.034308      4.868370      3.187687
 O      5.016614      6.618307      4.938623
 H      5.537686      4.092375      2.812669
 H      6.669324      4.081349      6.036423
 H      4.171058      4.482388      7.122758
 H      3.221598      4.046398      4.071465
          10
 STEP:         158
 P      5.002067      5.128054      5.003108
 O      4.975191      4.953003      6.778661
 O      6.619706      4.188306      5.069209
 O      3.343498      4.311161      5.006337
 O      5.037080      4.869590      3.189397
 O      5.017402      6.613213      4.937908
 H      5.533913      4.088495      2.815459
 H      6.667983      4.087858      6.044112
 H      4.172110      4.478901      7.119888
 H      3.217154      4.050718      4.073157
          10
 STEP:         159
 P      5.001049      5.132490      5.003231
 O      4.975117      4.952488      6.775482
 O      6.624443      4.186220      5.068318
 O      3.337345      4.308282      5.008444
 O      5.039876      4.870675      3.191012
 O      5.018205      6.608354      4.937179
 H      5.529398      4.086061      2.820371
 H      6.666898      4.094231      6.051444
 H      4.174555      4.476216      7.115493
 H      3.212954      4.055492      4.074911
          10
 STEP:         160
 P      5.000039      5.136770      5.003313
 O      4.974978      4.951860      6.772454
 O      6.628970      4.184215      5.067485
 O      3.331357      4.305423      5.010566
 O      5.042686      4.871634      3.192534
 O      5.019021      6.603787      4.936434
 H      5.524232      4.084943      2.827346
 H      6.666087      4.100481      6.057775
 H      4.178295      4.474275      7.109614
 H      3.208945      4.060646      4.076553
          10
 STEP:         161
 P      4.999039      5.140858      5.003352
 O      4.974787      4.951131      6.769574
 O      6.633282      4.182296      5.066746
 O      3.325543      4.302596      5.012711
 O      5.045494      4.872484      3.193972
 O      5.019851      6.599575      4.935671
 H      5.518596      4.084859      2.836247
 H      6.665573      4.106609      6.062565
 H      4.183080      4.472930      7.102363
 H      3.205072      4.066105      4.077913
          10
 STEP:         162
 P      4.998049      5.144722      5.003349
 O      4.974567      4.950315      6.766836
 O      6.637373      4.180467      5.066129
 O      3.319910      4.299809      5.014883
 O      5.048281      4.873251      3.195341
 O      5.020694      6.595775      4.934890
 H      5.512752      4.085388      2.846865
 H      6.665387      4.112595      6.065418
 H      4.188528      4.471949      7.093920
 H      3.201285      4.071806      4.078848
          10
 STEP:         163
 P      4.997072      5.148329      5.003303
 O      4.974347      4.949431      6.764229
 O      6.641239      4.178736      5.065649
 O      3.314466      4.297070      5.017085
 O      5.051023      4.873966      3.196656
 O      5.021547      6.592443      4.934090
 H      5.507018      4.085996      2.858940
 H      6.665566      4.118401      6.066106
 H      4.194151      4.471033      7.084512
 H      3.197537      4.077696      4.079260
          10
 STEP:         164
 P      4.996108      5.151649      5.003213
 O      4.974159      4.948502      6.761739
 O      6.644875      4.177105      5.065311
 O      3.309218      4.294387      5.019316
 O      5.053695      4.874665      3.197937
 O      5.022412      6.589632      4.933269
 H      5.501745      4.086079      2.872182
 H      6.666153      4.123979      6.064577
 H      4.199395      4.469839      7.074398
 H      3.193791      4.083738      4.079105
          10
 STEP:         165
 P      4.995158      5.154657      5.003080
 O      4.974036      4.947549      6.759354
 O      6.648277      4.175583      5.065108
 O      3.304172      4.291764      5.021569
 O      5.056274      4.875385      3.199202
 O      5.023288      6.587388      4.932426
 H      5.497275      4.085025      2.886307
 H      6.667191      4.129270      6.060966
 H      4.203699      4.468012      7.063842
 H      3.190014      4.089913      4.078405
          10
 STEP:         166
 P      4.994225      5.157330      5.002903
 O      4.974007      4.946594      6.757060
 O      6.651440      4.174173      5.065020
 O      3.299333      4.289206      5.023835
 O      5.058739      4.876156      3.200467
 O      5.024174      6.585756      4.931562
 H      5.493897      4.082295      2.901067
 H      6.668724      4.134211      6.055585
 H      4.206563      4.465232      7.053080
 H      3.186186      4.096212      4.077247
          10
 STEP:         167
 P      4.993308      5.159649      5.002684
 O      4.974091      4.945650      6.754850
 O      6.654362      4.172882      5.065018
 O      3.294705      4.286716      5.026101
 O      5.061075      4.876998      3.201744
 O      5.025070      6.584770      4.930676
 H      5.491804      4.077507      2.916281
 H      6.670797      4.138738      6.048911
 H      4.207625      4.461258      7.042291
 H      3.182290      4.102638      4.075769
          10
 STEP:         168
 P      4.992408      5.161600      5.002421
 O      4.974296      4.944725      6.752718
 O      6.657039      4.171714      5.065063
 O      3.290293      4.284295      5.028353
 O      5.063278      4.877918      3.203039
 O      5.025977      6.584457      4.929767
 H      5.491058      4.070511      2.931860
 H      6.673446      4.142792      6.041559
 H      4.206720      4.455971      7.031580
 H      3.178317      4.109198      4.074150
          10
 STEP:         169
 P      4.991528      5.163175      5.002117
 O      4.974615      4.943817      6.750666
 O      6.659470      4.170671      5.065110
 O      3.286099      4.281946      5.030572
 O      5.065351      4.878903      3.204350
 O      5.026894      6.584838      4.928836
 H      5.491579      4.061420      2.947796
 H      6.676708      4.146319      6.034233
 H      4.203909      4.449395      7.020964
 H      3.174258      4.115901      4.072590
          10
 STEP:         170
 P      4.990668      5.164370      5.001772
 O      4.975027      4.942916      6.748700
 O      6.661654      4.169757      5.065111
 O      3.282126      4.279669      5.032744
 O      5.067306      4.879926      3.205675
 O      5.027820      6.585923      4.927882
 H      5.493153      4.050605      2.964155
 H      6.680607      4.149279      6.027668
 H      4.199477      4.441697      7.010389
 H      3.170106      4.122751      4.071289
          10
 STEP:         171
 P      4.989829      5.165185      5.001387
 O      4.975500      4.942002      6.746829
 O      6.663591      4.168972      5.065023
 O      3.278377      4.277467      5.034853
 O      5.069163      4.880945      3.207003
 O      5.028756      6.587714      4.926908
 H      5.495472      4.038641      2.981033
 H      6.685164      4.151643      6.022543
 H      4.193885      4.433163      6.999747
 H      3.165853      4.129746      4.070424
          10
 STEP:         172
 P      4.989015      5.165627      5.000964
 O      4.975994      4.941053      6.745063
 O      6.665282      4.168318      5.064811
 O      3.274853      4.275342      5.036885
 O      5.070944      4.881913      3.208330
 O      5.029700      6.590202      4.925915
 H      5.498171      4.026224      2.998532
 H      6.690387      4.153398      6.019391
 H      4.187709      4.424156      6.988911
 H      3.161487      4.136873      4.070139
          10
 STEP:         173
 P      4.988225      5.165708      5.000502
 O      4.976467      4.940043      6.743412
 O      6.666727      4.167793      5.064453
 O      3.271557      4.273295      5.038832
 O      5.072671      4.882776      3.209647
 O      5.030651      6.593371      4.924904
 H      5.500879      4.014091      3.016724
 H      6.696269      4.154542      6.018523
 H      4.181559      4.415071      6.977757
 H      3.156990      4.144113      4.070527
          10
 STEP:         174
 P      4.987464      5.165444      5.000005
 O      4.976880      4.938947      6.741886
 O      6.667928      4.167395      5.063944
 O      3.268490      4.271330      5.040687
 O      5.074365      4.883486      3.210951
 O      5.031606      6.597195      4.923878
 H      5.503255      4.002934      3.035633
 H      6.702790      4.155087      6.019968
 H      4.176017      4.406290      6.966194
 H      3.152340      4.151437      4.071623
          10
 STEP:         175
 P      4.986735      5.164857      4.999472
 O      4.977197      4.937743      6.740489
 O      6.668890      4.167123      5.063297
 O      3.265655      4.269449      5.042450
 O      5.076045      4.883999      3.212243
 O      5.032565      6.601642      4.922840
 H      5.505018      3.993347      3.055230
 H      6.709908      4.155054      6.023471
 H      4.171580      4.398144      6.954170
 H      3.147510      4.158806      4.073405
          10
 STEP:         176
 P      4.986039      5.163971      4.998906
 O      4.977390      4.936414      6.739224
 O      6.669615      4.166974      5.062541
 O      3.263055      4.267655      5.044122
 O      5.077724      4.884281      3.213526
 O      5.033524      6.606669      4.921794
 H      5.505960      3.985780      3.075428
 H      6.717558      4.154473      6.028535
 H      4.168626      4.390891      6.941689
 H      3.142465      4.166181      4.075791
          10
 STEP:         177
 P      4.985382      5.162814      4.998307
 O      4.977439      4.934950      6.738090
 O      6.670108      4.166944      5.061713
 O      3.260691      4.265951      5.045707
 O      5.079408      4.884307      3.214807
 O      5.034480      6.612230      4.920743
 H      5.505962      3.980519      3.096087
 H      6.725656      4.153381      6.034492
 H      4.167391      4.384698      6.928804
 H      3.137167      4.173517      4.078650
          10
 STEP:         178
 P      4.984767      5.161418      4.997677
 O      4.977337      4.933343      6.737082
 O      6.670377      4.167029      5.060857
 O      3.258567      4.264339      5.047215
 O      5.081102      4.884063      3.216093
 O      5.035431      6.618273      4.919691
 H      5.504993      3.977668      3.117029
 H      6.734097      4.151819      6.040595
 H      4.167958      4.379629      6.915617
 H      3.131578      4.180772      4.081815
          10
 STEP:         179
 P      4.984196      5.159818      4.997018
 O      4.977081      4.931595      6.736194
 O      6.670427      4.167226      5.060014
 O      3.256684      4.262821      5.048655
 O      5.082802      4.883546      3.217396
 O      5.036372      6.624743      4.918642
 H      5.503109      3.977148      3.138041
 H      6.742763      4.149835      6.046107
 H      4.170253      4.375645      6.902273
 H      3.125656      4.187907      4.085097
          10
 STEP:         180
 P      4.983675      5.158047      4.996331
 O      4.976683      4.929714      6.735415
 O      6.670265      4.167531      5.059221
 O      3.255046      4.261399      5.050036
 O      5.084501      4.882765      3.218728
 O      5.037301      6.631580      4.917602
 H      5.500454      3.978698      3.158892
 H      6.751528      4.147478      6.050371
 H      4.174053      4.372603      6.888953
 H      3.119363      4.194889      4.088305
          10
 STEP:         181
 P      4.983207      5.156144      4.995618
 O      4.976159      4.927712      6.734734
 O      6.669899      4.167939      5.058506
 O      3.253655      4.260075      5.051368
 O      5.086187      4.881738      3.220101
 O      5.038214      6.638724      4.916575
 H      5.497249      3.981886      3.179342
 H      6.760267      4.144798      6.052861
 H      4.178997      4.370263      6.875863
 H      3.112667      4.201691      4.091268
          10
 STEP:         182
 P      4.982795      5.154145      4.994881
 O      4.975536      4.925609      6.734137
 O      6.669334      4.168446      5.057888
 O      3.252512      4.258849      5.052657
 O      5.087844      4.880495      3.221525
 O      5.039109      6.646114      4.915566
 H      5.493779      3.986133      3.199156
 H      6.768861      4.141847      6.053216
 H      4.184611      4.368303      6.863221
 H      3.105545      4.208298      4.093852
          10
 STEP:         183
 P      4.982441      5.152086      4.994122
 O      4.974842      4.923426      6.733613
 O      6.668577      4.169049      5.057374
 O      3.251619      4.257720      5.053907
 O      5.089454      4.879068      3.223011
 O      5.039983      6.653691      4.914580
 H      5.490375      3.990753      3.218114
 H      6.777206      4.138671      6.051263
 H      4.190348      4.366347      6.851245
 H      3.097985      4.214699      4.095980
          10
 STEP:         184
 P      4.982149      5.150005      4.993344
 O      4.974111      4.921187      6.733149
 O      6.667631      4.169744      5.056957
 O      3.250975      4.256689      5.055118
 O      5.090996      4.877499      3.224567
 O      5.040832      6.661394      4.913620
 H      5.487388      3.995010      3.236020
 H      6.785218      4.135313      6.047021
 H      4.195635      4.363993      6.840142
 H      3.089993      4.220892      4.097637
          10
 STEP:         185
 P      4.981920      5.147936      4.992549
 O      4.973372      4.918914      6.732732
 O      6.666501      4.170527      5.056621
 O      3.250581      4.255754      5.056287
 O      5.092453      4.875822      3.226198
 O      5.041655      6.669166      4.912692
 H      5.485154      3.998192      3.252709
 H      6.792837      4.131809      6.040702
 H      4.199942      4.360867      6.830090
 H      3.081587      4.226880      4.098873
          10
 STEP:         186
 P      4.981756      5.145912      4.991740
 O      4.972648      4.916627      6.732355
 O      6.665188      4.171396      5.056336
 O      3.250434      4.254915      5.057405
 O      5.093809      4.874070      3.227909
 O      5.042448      6.676952      4.911798
 H      5.483955      3.999697      3.268046
 H      6.800034      4.128186      6.032702
 H      4.202846      4.356665      6.821232
 H      3.072804      4.232669      4.099799
          10
 STEP:         187
 P      4.981658      5.143964      4.990920
 O      4.971954      4.914336      6.732009
 O      6.663692      4.172349      5.056066
 O      3.250531      4.254171      5.058462
 O      5.095054      4.872263      3.229702
 O      5.043210      6.684700      4.910943
 H      5.483983      3.999118      3.281919
 H      6.806808      4.124457      6.023579
 H      4.204092      4.351205      6.813669
 H      3.063695      4.238266      4.100572
          10
 STEP:         188
 P      4.981628      5.142121      4.990092
 O      4.971291      4.912044      6.731689
 O      6.662011      4.173384      5.055765
 O      3.250868      4.253521      5.059447
 O      5.096185      4.870407      3.231578
 O      5.043937      6.692360      4.910129
 H      5.485315      3.996299      3.294231
 H      6.813191      4.120627      6.014015
 H      4.203634      4.344451      6.807458
 H      3.054324      4.243678      4.101378
          10
 STEP:         189
 P      4.981665      5.140409      4.989260
 O      4.970647      4.909744      6.731393
 O      6.660142      4.174502      5.055382
 O      3.251441      4.252964      5.060347
 O      5.097207      4.868492      3.233539
 O      5.044629      6.699887      4.909359
 H      5.487909      3.991352      3.304894
 H      6.819237      4.116689      6.004756
 H      4.201635      4.336528      6.802616
 H      3.044761      4.248911      4.102412
          10
 STEP:         190
 P      4.981770      5.138851      4.988425
 O      4.970001      4.907422      6.731119
 O      6.658083      4.175701      5.054871
 O      3.252243      4.252498      5.061151
 O      5.098131      4.866493      3.235585
 O      5.045282      6.707238      4.908634
 H      5.491606      3.984635      3.313826
 H      6.825014      4.112626      5.996537
 H      4.198439      4.327695      6.799128
 H      3.035083      4.253967      4.103855
          10
 STEP:         191
 P      4.981943      5.137466      4.987592
 O      4.969324      4.905057      6.730867
 O      6.655831      4.176982      5.054189
 O      3.253269      4.252124      5.061849
 O      5.098971      4.864378      3.237719
 O      5.045896      6.714373      4.907957
 H      5.496169      3.976685      3.320948
 H      6.830587      4.108424      5.989992
 H      4.194517      4.318313      6.796949
 H      3.025364      4.258850      4.105860
          10
 STEP:         192
 P      4.982182      5.136273      4.986764
 O      4.968584      4.902626      6.730640
 O      6.653385      4.178345      5.053308
 O      3.254513      4.251841      5.062435
 O      5.099747      4.862108      3.239940
 O      5.046468      6.721255      4.907329
 H      5.501307      3.968142      3.326194
 H      6.835998      4.104070      5.985560
 H      4.190397      4.308794      6.796018
 H      3.015675      4.263560      4.108536
          10
 STEP:         193
 P      4.982488      5.135285      4.985942
 O      4.967750      4.900107      6.730437
 O      6.650748      4.179787      5.052217
 O      3.255971      4.251648      5.062907
 O      5.100478      4.859645      3.242250
 O      5.046998      6.727850      4.906751
 H      5.506719      3.959667      3.329519
 H      6.841250      4.099570      5.983422
 H      4.186604      4.299553      6.796262
 H      3.006075      4.268100      4.111936
          10
 STEP:         194
 P      4.982860      5.134514      4.985131
 O      4.966794      4.897480      6.730261
 O      6.647927      4.181307      5.050921
 O      3.257636      4.251545      5.063266
 O      5.101180      4.856955      3.244646
 O      5.047484      6.734130      4.906224
 H      5.512117      3.951874      3.330899
 H      6.846289      4.094951      5.983469
 H      4.183603      4.290969      6.797599
 H      2.996614      4.272472      4.116056
          10
 STEP:         195
 P      4.983296      5.133971      4.984332
 O      4.965695      4.894730      6.730115
 O      6.644932      4.182899      5.049445
 O      3.259506      4.251530      5.063516
 O      5.101870      4.854011      3.247125
 O      5.047926      6.740065      4.905748
 H      5.517254      3.945283      3.330343
 H      6.851008      4.090265      5.985325
 H      4.181766      4.283354      6.799945
 H      2.987326      4.276682      4.120833
          10
 STEP:         196
 P      4.983796      5.133661      4.983548
 O      4.964442      4.891848      6.729999
 O      6.641776      4.184559      5.047824
 O      3.261576      4.251605      5.063667
 O      5.102557      4.850795      3.249683
 O      5.048322      6.745632      4.905324
 H      5.521937      3.940282      3.327892
 H      6.855253      4.085588      5.988414
 H      4.181343      4.276929      6.803215
 H      2.978230      4.280739      4.126152
          10
 STEP:         197
 P      4.984358      5.133589      4.982783
 O      4.963028      4.888831      6.729915
 O      6.638476      4.186279      5.046102
 O      3.263845      4.251766      5.063731
 O      5.103249      4.847300      3.252311
 O      5.048672      6.750809      4.904953
 H      5.526037      3.937114      3.323617
 H      6.858841      4.081016      5.992047
 H      4.182447      4.271814      6.807330
 H      2.969334      4.284656      4.131854
          10
 STEP:         198
 P      4.984980      5.133760      4.982037
 O      4.961459      4.885684      6.729864
 O      6.635048      4.188053      5.044325
 O      3.266311      4.252015      5.063721
 O      5.103948      4.843529      3.255001
 O      5.048975      6.755577      4.904634
 H      5.529496      3.935861      3.317618
 H      6.861579      4.076652      5.995515
 H      4.185055      4.268019      6.812215
 H      2.960634      4.288450      4.137753
          10
 STEP:         199
 P      4.985661      5.134174      4.981315
 O      4.959749      4.882420      6.729847
 O      6.631508      4.189872      5.042536
 O      3.268972      4.252350      5.063651
 O      5.104651      4.839495      3.257742
 O      5.049230      6.759918      4.904367
 H      5.532330      3.936446      3.310019
 H      6.863288      4.072600      5.998164
 H      4.189002      4.265445      6.817806
 H      2.952118      4.292141      4.143652
          10
 STEP:         200
 P      4.986399      5.134831      4.980617
 O      4.957920      4.879056      6.729864
 O      6.627871      4.191732      5.040769
 O      3.271826      4.252770      5.063536
 O      5.105351      4.835224      3.260521
 O      5.049438      6.763819      4.904152
 H      5.534628      3.938637      3.300965
 H      6.863815      4.068956      5.999455
 H      4.193993      4.263888      6.824048
 H      2.943776      4.295752      4.149360
          10
 STEP:         201
 P      4.987191      5.135729      4.979946
 O      4.956002      4.875618      6.729912
 O      6.624149      4.193626      5.039051
 O      3.274872      4.253274      5.063388
 O      5.106036      4.830747      3.263324
 O      5.049598      6.767267      4.903990
 H      5.536552      3.942058      3.290613
 H      6.863050      4.065798      5.999005
 H      4.199621      4.263051      6.830900
 H      2.935603      4.299307      4.154715
          10
 STEP:         202
 P      4.988035      5.136864      4.979304
 O      4.954029      4.872134      6.729989
 O      6.620350      4.195551      5.037399
 O      3.278106      4.253861      5.063217
 O      5.106688      4.826107      3.266138
 O      5.049711      6.770252      4.903880
 H      5.538322      3.946217      3.279126
 H      6.860930      4.063181      5.996609
 H      4.205396      4.262564      6.838332
 H      2.927607      4.302829      4.159599
          10
 STEP:         203
 P      4.988929      5.138230      4.978691
 O      4.952041      4.868636      6.730092
 O      6.616481      4.197506      5.035816
 O      3.281524      4.254531      5.063028
 O      5.107288      4.821351      3.268947
 O      5.049776      6.772766      4.903822
 H      5.540207      3.950540      3.266668
 H      6.857447      4.061134      5.992249
 H      4.210783      4.262022      6.846321
 H      2.919814      4.306340      4.163947
          10
 STEP:         204
 P      4.989870      5.139821      4.978110
 O      4.950076      4.865156      6.730218
 O      6.612545      4.199491      5.034296
 O      3.285121      4.255284      5.062824
 O      5.107813      4.816528      3.271739
 O      5.049794      6.774801      4.903816
 H      5.542494      3.954430      3.253397
 H      6.852648      4.059657      5.986100
 H      4.215263      4.261026      6.854847
 H      2.912271      4.309858      4.167752
          10
 STEP:         205
 P      4.990855      5.141629      4.977561
 O      4.948166      4.861723      6.730364
 O      6.608541      4.201507      5.032823
 O      3.288888      4.256120      5.062605
 O      5.108243      4.811687      3.274498
 O      5.049765      6.776355      4.903861
 H      5.545457      3.957335      3.239462
 H      6.846635      4.058714      5.978515
 H      4.218393      4.259234      6.863881
 H      2.905048      4.313396      4.171065
          10
 STEP:         206
 P      4.991881      5.143643      4.977044
 O      4.946339      4.858357      6.730528
 O      6.604466      4.203560      5.031369
 O      3.292815      4.257038      5.062365
 O      5.108559      4.806867      3.277212
 O      5.049690      6.777425      4.903956
 H      5.549317      3.958825      3.225009
 H      6.839557      4.058241      5.970013
 H      4.219865      4.256416      6.873375
 H      2.898234      4.316965      4.173982
          10
 STEP:         207
 P      4.992945      5.145852      4.976560
 O      4.944608      4.855072      6.730711
 O      6.600316      4.205655      5.029900
 O      3.296893      4.258039      5.062098
 O      5.108749      4.802098      3.279867
 O      5.049570      6.778011      4.904101
 H      5.554205      3.958661      3.210183
 H      6.831602      4.058146      5.961242
 H      4.219557      4.252490      6.883246
 H      2.891932      4.320568      4.176633
          10
 STEP:         208
 P      4.994044      5.148243      4.976109
 O      4.942975      4.851869      6.730917
 O      6.596084      4.207799      5.028379
 O      3.301110      4.259125      5.061797
 O      5.108806      4.797394      3.282449
 O      5.049406      6.778115      4.904295
 H      5.560134      3.956834      3.195145
 H      6.822981      4.058315      5.952926
 H      4.217545      4.247541      6.893372
 H      2.886254      4.324209      4.179158
          10
 STEP:         209
 P      4.995174      5.150803      4.975690
 O      4.941433      4.848741      6.731152
 O      6.591766      4.210000      5.026767
 O      3.305454      4.260296      5.061455
 O      5.108732      4.792756      3.284942
 O      5.049199      6.777741      4.904535
 H      5.566991      3.953570      3.180078
 H      6.813909      4.058628      5.945793
 H      4.214091      4.241806      6.903583
 H      2.881307      4.327885      4.181697
          10
 STEP:         210
 P      4.996333      5.153517      4.975303
 O      4.939963      4.845673      6.731426
 O      6.587357      4.212264      5.025032
 O      3.309913      4.261552      5.061064
 O      5.108536      4.788172      3.287326
 O      5.048949      6.776896      4.904823
 H      5.574556      3.949292      3.165193
 H      6.804581      4.058968      5.940485
 H      4.209598      4.235640      6.913674
 H      2.877191      4.331597      4.184365
          10
 STEP:         211
 P      4.997516      5.156369      4.974947
 O      4.938542      4.842645      6.731751
 O      6.582857      4.214596      5.023155
 O      3.314476      4.262895      5.060622
 O      5.108232      4.783621      3.289582
 O      5.048658      6.775590      4.905155
 H      5.582527      3.944553      3.150729
 H      6.795145      4.059244      5.937467
 H      4.204546      4.229462      6.923414
 H      2.873987      4.335341      4.187244
          10
 STEP:         212
 P      4.998721      5.159342      4.974623
 O      4.937147      4.839638      6.732138
 O      6.578269      4.217000      5.021130
 O      3.319135      4.264325      5.060125
 O      5.107835      4.779080      3.291688
 O      5.048327      6.773832      4.905531
 H      5.590566      3.939954      3.136943
 H      6.785690      4.059404      5.936953
 H      4.199434      4.223706      6.932565
 H      2.871752      4.339119      4.190372
          10
 STEP:         213
 P      4.999943      5.162420      4.974329
 O      4.935756      4.836632      6.732602
 O      6.573603      4.219473      5.018973
 O      3.323882      4.265843      5.059577
 O      5.107360      4.774523      3.293621
 O      5.047958      6.771637      4.905950
 H      5.598338      3.936076      3.124093
 H      6.776237      4.059442      5.938864
 H      4.194718      4.218769      6.940898
 H      2.870515      4.342932      4.193734
          10
 STEP:         214
 P      5.001180      5.165586      4.974066
 O      4.934352      4.833614      6.733154
 O      6.568870      4.222013      5.016714
 O      3.328711      4.267449      5.058981
 O      5.106823      4.769934      3.295360
 O      5.047551      6.769020      4.906409
 H      5.605545      3.933414      3.112426
 H      6.766749      4.059401      5.942847
 H      4.190771      4.214979      6.948210
 H      2.870274      4.346787      4.197268
          10
 STEP:         215
 P      5.002427      5.168820      4.973832
 O      4.932926      4.830575      6.733802
 O      6.564085      4.224611      5.014399
 O      3.333619      4.269143      5.058347
 O      5.106233      4.765300      3.296884
 O      5.047107      6.766001      4.906908
 H      5.611957      3.932340      3.102160
 H      6.757144      4.059362      5.948330
 H      4.187854      4.212565      6.954336
 H      2.870999      4.350691      4.200865
          10
 STEP:         216
 P      5.003682      5.172105      4.973627
 O      4.931474      4.827512      6.734553
 O      6.559266      4.227261      5.012081
 O      3.338602      4.270924      5.057682
 O      5.105594      4.760617      3.298176
 O      5.046629      6.762599      4.907444
 H      5.617427      3.933073      3.093470
 H      6.747318      4.059434      5.954607
 H      4.186098      4.211647      6.959159
 H      2.872635      4.354655      4.204377
          10
 STEP:         217
 P      5.004940      5.175421      4.973450
 O      4.930002      4.824429      6.735412
 O      6.554428      4.229952      5.009817
 O      3.343661      4.272793      5.057000
 O      5.104906      4.755893      3.299223
 O      5.046118      6.758839      4.908017
 H      5.621909      3.935671      3.086481
 H      6.737171      4.059730      5.960935
 H      4.185493      4.212228      6.962616
 H      2.875107      4.358692      4.207633
          10
 STEP:         218
 P      5.006199      5.178749      4.973300
 O      4.928526      4.821339      6.736378
 O      6.549588      4.232676      5.007658
 O      3.348794      4.274748      5.056313
 O      5.104162      4.751143      3.300014
 O      5.045574      6.754745      4.908623
 H      5.625462      3.940020      3.081256
 H      6.726619      4.060359      5.966610
 H      4.185890      4.214192      6.964697
 H      2.878328      4.362815      4.210448
          10
 STEP:         219
 P      5.007454      5.182070      4.973175
 O      4.927068      4.818259      6.737449
 O      6.544758      4.235426      5.005650
 O      3.354001      4.276789      5.055632
 O      5.103348      4.746391      3.300545
 O      5.045001      6.750348      4.909263
 H      5.628253      3.945846      3.077798
 H      6.715608      4.061409      5.971035
 H      4.187001      4.217313      6.965452
 H      2.882210      4.367035      4.212648
          10
 STEP:         220
 P      5.008702      5.185362      4.973075
 O      4.925656      4.815212      6.738617
 O      6.539951      4.238195      5.003831
 O      3.359281      4.278917      5.054967
 O      5.102445      4.741673      3.300813
 O      5.044399      6.745676      4.909932
 H      5.630554      3.952728      3.076047
 H      6.704121      4.062939      5.973763
 H      4.188425      4.221267      6.964975
 H      2.886675      4.371360      4.214082
          10
 STEP:         221
 P      5.009940      5.188605      4.972997
 O      4.924326      4.812225      6.739876
 O      6.535175      4.240981      5.002227
 O      3.364632      4.281130      5.054325
 O      5.101426      4.737026      3.300823
 O      5.043771      6.740765      4.910631
 H      5.632730      3.960122      3.075889
 H      6.692179      4.064975      5.974515
 H      4.189664      4.225662      6.963401
 H      2.891662      4.375791      4.214641
          10
 STEP:         222
 P      5.011164      5.191778      4.972940
 O      4.923116      4.809328      6.741216
 O      6.530438      4.243781      5.000850
 O      3.370051      4.283429      5.053711
 O      5.100263      4.732496      3.300579
 O      5.043119      6.735650      4.911357
 H      5.635212      3.967409      3.077165
 H      6.679842      4.067506      5.973200
 H      4.190175      4.230070      6.960889
 H      2.897136      4.380324      4.214268
          10
 STEP:         223
 P      5.012369      5.194858      4.972900
 O      4.922062      4.806546      6.742628
 O      6.525744      4.246596      4.999703
 O      3.375532      4.285815      5.053123
 O      5.098926      4.728127      3.300090
 O      5.042445      6.730369      4.912108
 H      5.638462      3.973956      3.079700
 H      6.667202      4.070480      5.969917
 H      4.189425      4.234076      6.957599
 H      2.903092      4.384944      4.212962
          10
 STEP:         224
 P      5.013552      5.197823      4.972877
 O      4.921196      4.803905      6.744103
 O      6.521099      4.249428      4.998778
 O      3.381065      4.288288      5.052558
 O      5.097384      4.723957      3.299364
 O      5.041752      6.724964      4.912882
 H      5.642912      3.979195      3.083319
 H      6.654384      4.073809      5.964945
 H      4.186963      4.237337      6.953671
 H      2.909552      4.389628      4.210782
          10
 STEP:         225
 P      5.014707      5.200651      4.972867
 O      4.920538      4.801418      6.745637
 O      6.516506      4.252282      4.998053
 O      3.386641      4.290851      5.052009
 O      5.095614      4.720017      3.298405
 O      5.041042      6.719478      4.913679
 H      5.648903      3.982706      3.087883
 H      6.641534      4.077370      5.958735
 H      4.182487      4.239628      6.949203
 H      2.916563      4.394344      4.207839
          10
 STEP:         226
 P      5.015832      5.203320      4.972868
 O      4.920098      4.799091      6.747229
 O      6.511966      4.255163      4.997500
 O      3.392248      4.293503      5.051464
 O      5.093605      4.716321      3.297218
 O      5.040319      6.713956      4.914496
 H      5.656626      3.984292      3.093310
 H      6.628816      4.081008      5.951876
 H      4.175900      4.240886      6.944237
 H      2.924191      4.399052      4.204280
          10
 STEP:         227
 P      5.016920      5.205805      4.972879
 O      4.919870      4.796918      6.748882
 O      6.507483      4.258079      4.997085
 O      3.397874      4.296247      5.050913
 O      5.091355      4.712868      3.295801
 O      5.039584      6.708445      4.915332
 H      5.666073      3.984012      3.099579
 H      6.616395      4.084550      5.945055
 H      4.167333      4.241217      6.938761
 H      2.932508      4.403708      4.200274
          10
 STEP:         228
 P      5.017969      5.208085      4.972898
 O      4.919832      4.794883      6.750602
 O      6.503059      4.261037      4.996768
 O      3.403506      4.299084      5.050342
 O      5.088877      4.709638      3.294150
 O      5.038841      6.702992      4.916185
 H      5.677034      3.982180      3.106729
 H      6.604433      4.087813      5.938996
 H      4.157134      4.240881      6.932719
 H      2.941580      4.408261      4.195997
          10
 STEP:         229
 P      5.018972      5.210139      4.972922
 O      4.919956      4.792963      6.752397
 O      6.498700      4.264046      4.996516
 O      3.409131      4.302015      5.049740
 O      5.086196      4.706602      3.292258
 O      5.038094      6.697646      4.917053
 H      5.689120      3.979306      3.114832
 H      6.593072      4.090624      5.934373
 H      4.145811      4.240245      6.926029
 H      2.951465      4.412664      4.191611
          10
 STEP:         230
 P      5.019926      5.211944      4.972951
 O      4.920205      4.791133      6.754276
 O      6.494410      4.267110      4.996301
 O      3.414738      4.305042      5.049097
 O      5.083346      4.703721      3.290118
 O      5.037345      6.692453      4.917936
 H      5.701821      3.976020      3.123969
 H      6.582425      4.092836      5.931730
 H      4.133973      4.239733      6.918609
 H      2.962197      4.416867      4.187251
          10
 STEP:         231
 P      5.020826      5.213482      4.972983
 O      4.920539      4.789365      6.756245
 O      6.490195      4.270233      4.996108
 O      3.420316      4.308163      5.048406
 O      5.080365      4.700952      3.287726
 O      5.036597      6.687462      4.918830
 H      5.714563      3.972983      3.134197
 H      6.572565      4.094348      5.931396
 H      4.122250      4.239767      6.910397
 H      2.973784      4.420823      4.183015
          10
 STEP:         232
 P      5.021669      5.214734      4.973018
 O      4.920922      4.787637      6.758311
 O      6.486062      4.273413      4.995936
 O      3.425857      4.311379      5.047662
 O      5.077291      4.698258      3.285078
 O      5.035853      6.682716      4.919734
 H      5.726781      3.970817      3.145535
 H      6.563527      4.095115      5.933431
 H      4.111234      4.240725      6.901364
 H      2.986208      4.424492      4.178954
          10
 STEP:         233
 P      5.022450      5.215684      4.973055
 O      4.921323      4.785928      6.760477
 O      6.482019      4.276644      4.995802
 O      3.431355      4.314688      5.046862
 O      5.074162      4.695605      3.282177
 O      5.035114      6.678259      4.920647
 H      5.737965      3.970040      3.157950
 H      6.555309      4.095156      5.937623
 H      4.101423      4.242906      6.891524
 H      2.999418      4.427835      4.175074
          10
 STEP:         234
 P      5.023167      5.216318      4.973095
 O      4.921716      4.784225      6.762743
 O      6.478076      4.279916      4.995734
 O      3.436806      4.318087      5.046008
 O      5.071008      4.692965      3.279027
 O      5.034382      6.674130      4.921566
 H      5.747703      3.971040      3.171354
 H      6.547874      4.094542      5.943521
 H      4.093194      4.246512      6.880937
 H      3.013342      4.430818      4.171330
          10
 STEP:         235
 P      5.023815      5.216625      4.973135
 O      4.922087      4.782521      6.765108
 O      6.474248      4.283214      4.995771
 O      3.442207      4.321573      5.045104
 O      5.067853      4.690322      3.275637
 O      5.033656      6.670363      4.922491
 H      5.755702      3.974047      3.185608
 H      6.541165      4.093391      5.950505
 H      4.086773      4.251637      6.869704
 H      3.027880      4.433415      4.167639
          10
 STEP:         236
 P      5.024391      5.216598      4.973178
 O      4.922428      4.780814      6.767566
 O      6.470547      4.286521      4.995956
 O      3.447556      4.325142      5.044154
 O      5.064714      4.687669      3.272021
 O      5.032937      6.666991      4.923419
 H      5.761810      3.979132      3.200530
 H      6.535111      4.091850      5.957877
 H      4.082229      4.258267      6.857964
 H      3.042920      4.435599      4.163885
          10
 STEP:         237
 P      5.024893      5.216231      4.973222
 O      4.922743      4.779110      6.770113
 O      6.466988      4.289820      4.996328
 O      3.452851      4.328792      5.043166
 O      5.061600      4.685007      3.268192
 O      5.032227      6.664039      4.924349
 H      5.766020      3.986205      3.215904
 H      6.529634      4.090074      5.964939
 H      4.079468      4.266283      6.845887
 H      3.058343      4.437348      4.159936
          10
 STEP:         238
 P      5.025318      5.215524      4.973269
 O      4.923044      4.777420      6.772741
 O      6.463585      4.293094      4.996924
 O      3.458090      4.332518      5.042147
 O      5.058509      4.682347      3.264169
 O      5.031524      6.661527      4.925280
 H      5.768475      3.995026      3.231493
 H      6.524659      4.088214      5.971060
 H      4.078239      4.275469      6.833661
 H      3.074030      4.438640      4.155658
          10
 STEP:         239
 P      5.025663      5.214481      4.973318
 O      4.923353      4.775760      6.775441
 O      6.460351      4.296328      4.997771
 O      3.463271      4.336317      5.041102
 O      5.055433      4.679708      3.259968
 O      5.030830      6.659470      4.926212
 H      5.769456      4.005223      3.247049
 H      6.520117      4.086403      5.975731
 H      4.078150      4.285531      6.821486
 H      3.089869      4.439451      4.150931
          10
 STEP:         240
 P      5.025925      5.213109      4.973370
 O      4.923696      4.774146      6.778205
 O      6.457298      4.299508      4.998886
 O      3.468390      4.340184      5.040035
 O      5.052357      4.677112      3.255608
 O      5.030146      6.657877      4.927142
 H      5.769372      4.016312      3.262328
 H      6.515953      4.084745      5.978587
 H      4.078695      4.296116      6.809564
 H      3.105766      4.439752      4.145669
          10
 STEP:         241
 P      5.026102      5.211418      4.973427
 O      4.924107      4.772600      6.781024
 O      6.454438      4.302623      5.000276
 O      3.473441      4.344116      5.038948
 O      5.049259      4.674590      3.251106
 O      5.029470      6.656749      4.928070
 H      5.768724      4.027741      3.277099
 H      6.512124      4.083313      5.979429
 H      4.079297      4.306846      6.798086
 H      3.121647      4.439513      4.139829
          10
 STEP:         242
 P      5.026191      5.209425      4.973488
 O      4.924616      4.771141      6.783892
 O      6.451781      4.305662      5.001937
 O      3.478415      4.348108      5.037838
 O      5.046116      4.672169      3.246477
 O      5.028805      6.656082      4.928995
 H      5.768062      4.038934      3.291152
 H      6.508604      4.082136      5.978235
 H      4.079369      4.317354      6.787229
 H      3.137459      4.438698      4.133421
          10
 STEP:         243
 P      5.026189      5.207147      4.973555
 O      4.925252      4.769784      6.786801
 O      6.449336      4.308619      5.003853
 O      3.483305      4.352155      5.036701
 O      5.042906      4.669876      3.241735
 O      5.028151      6.655867      4.929916
 H      5.767915      4.049354      3.304302
 H      6.505387      4.081203      5.975153
 H      4.078389      4.327323      6.777148
 H      3.153171      4.437267      4.126511
          10
 STEP:         244
 P      5.026095      5.204608      4.973631
 O      4.926034      4.768540      6.789746
 O      6.447111      4.311491      5.005997
 O      3.488097      4.356253      5.035528
 O      5.039612      4.667732      3.236893
 O      5.027509      6.656087      4.930834
 H      5.768730      4.058559      3.316384
 H      6.502480      4.080459      5.970502
 H      4.075967      4.336524      6.767982
 H      3.168770      4.435180      4.119213
          10
 STEP:         245
 P      5.025905      5.201832      4.973716
 O      4.926970      4.767412      6.792721
 O      6.445116      4.314275      5.008334
 O      3.492781      4.360396      5.034308
 O      5.036229      4.665747      3.231962
 O      5.026879      6.656723      4.931746
 H      5.770793      4.066257      3.327245
 H      6.499909      4.079805      5.964755
 H      4.071915      4.344841      6.759856
 H      3.184251      4.432398      4.111681
          10
 STEP:         246
 P      5.025617      5.198847      4.973812
 O      4.928053      4.766396      6.795721
 O      6.443355      4.316972      5.010820
 O      3.497342      4.364577      5.033029
 O      5.032761      4.663922      3.226955
 O      5.026264      6.657749      4.932653
 H      5.774195      4.072336      3.336728
 H      6.497710      4.079106      5.958510
 H      4.066267      4.352280      6.752891
 H      3.199619      4.428882      4.104093
          10
 STEP:         247
 P      5.025231      5.195681      4.973922
 O      4.929261      4.765481      6.798740
 O      6.441836      4.319584      5.013405
 O      3.501766      4.368791      5.031678
 O      5.029227      4.662247      3.221885
 O      5.025664      6.659135      4.933554
 H      5.778814      4.076859      3.344667
 H      6.495926      4.078199      5.952448
 H      4.059281      4.358954      6.747204
 H      3.214876      4.424601      4.096635
          10
 STEP:         248
 P      5.024746      5.192366      4.974048
 O      4.930565      4.764653      6.801771
 O      6.440563      4.322117      5.016041
 O      3.506042      4.373028      5.030242
 O      5.025656      4.660701      3.216764
 O      5.025081      6.660850      4.934447
 H      5.784340      4.080036      3.350885
 H      6.494599      4.076912      5.947270
 H      4.051389      4.365055      6.742915
 H      3.230019      4.419531      4.089482
          10
 STEP:         249
 P      5.024162      5.188932      4.974192
 O      4.931926      4.763894      6.804808
 O      6.439542      4.324572      5.018679
 O      3.510155      4.377279      5.028710
 O      5.022085      4.659261      3.211610
 O      5.024515      6.662857      4.935333
 H      5.790334      4.082179      3.355195
 H      6.493764      4.075082      5.943622
 H      4.043135      4.370819      6.740142
 H      3.245036      4.413653      4.082786
          10
 STEP:         250
 P      5.023481      5.185413      4.974357
 O      4.933304      4.763187      6.807843
 O      6.438778      4.326950      5.021281
 O      3.514092      4.381535      5.027074
 O      5.018554      4.657900      3.206437
 O      5.023968      6.665120      4.936210
 H      5.796291      4.083640      3.357417
 H      6.493438      4.072582      5.942006
 H      4.035103      4.376489      6.738996
 H      3.259904      4.406961      4.076664
          10
 STEP:         251
 P      5.022705      5.181839      4.974545
 O      4.934661      4.762515      6.810869
 O      6.438276      4.329251      5.023822
 O      3.517842      4.385784      5.025328
 O      5.015103      4.656592      3.201261
 O      5.023443      6.667601      4.937077
 H      5.801705      4.084774      3.357388
 H      6.493616      4.069347      5.942707
 H      4.027847      4.382283      6.739577
 H      3.274589      4.399452      4.071189
          10
 STEP:         252
 P      5.021837      5.178241      4.974757
 O      4.935965      4.761865      6.813882
 O      6.438041      4.331468      5.026291
 O      3.521392      4.390013      5.023468
 O      5.011764      4.655315      3.196095
 O      5.022939      6.670259      4.937934
 H      5.806126      4.085889      3.354977
 H      6.494265      4.065388      5.945749
 H      4.021839      4.388380      6.741962
 H      3.289045      4.391134      4.066388
          10
 STEP:         253
 P      5.020884      5.174651      4.974998
 O      4.937190      4.761230      6.816876
 O      6.438078      4.333591      5.028696
 O      3.524732      4.394210      5.021495
 O      5.008568      4.654050      3.190953
 O      5.022457      6.673056      4.938780
 H      5.809198      4.087228      3.350096
 H      6.495320      4.060803      5.950889
 H      4.017431      4.394897      6.746206
 H      3.303220      4.382019      4.062245
          10
 STEP:         254
 P      5.019851      5.171096      4.975268
 O      4.938321      4.760603      6.819847
 O      6.438393      4.335606      5.031056
 O      3.527851      4.398362      5.019412
 O      5.005533      4.652787      3.185845
 O      5.022000      6.675953      4.939615
 H      5.810684      4.088953      3.342702
 H      6.496695      4.055763      5.957658
 H      4.014834      4.401893      6.752338
 H      3.317054      4.372124      4.058704
          10
 STEP:         255
 P      5.018745      5.167606      4.975570
 O      4.939351      4.759983      6.822794
 O      6.438990      4.337496      5.033401
 O      3.530739      4.402456      5.017226
 O      5.002671      4.651518      3.180778
 O      5.021567      6.678911      4.940437
 H      5.810483      4.091137      3.332801
 H      6.498284      4.050497      5.965437
 H      4.014096      4.409364      6.760358
 H      3.330488      4.361468      4.055675
          10
 STEP:         256
 P      5.017576      5.164206      4.975907
 O      4.940285      4.759374      6.825715
 O      6.439871      4.339246      5.035764
 O      3.533385      4.406480      5.014944
 O      4.999982      4.650246      3.175758
 O      5.021159      6.681893      4.941246
 H      5.808637      4.093762      3.320450
 H      6.499974      4.045263      5.973538
 H      4.015107      4.417246      6.770239
 H      3.343464      4.350076      4.053053
          10
 STEP:         257
 P      5.016353      5.160921      4.976279
 O      4.941137      4.758782      6.828610
 O      6.441039      4.340837      5.038177
 O      3.535779      4.410419      5.012575
 O      4.997458      4.648976      3.170790
 O      5.020776      6.684864      4.942042
 H      5.805326      4.096722      3.305746
 H      6.501654      4.040321      5.981283
 H      4.017599      4.425423      6.781930
 H      3.355928      4.337971      4.050721
          10
 STEP:         258
 P      5.015086      5.157772      4.976689
 O      4.941932      4.758217      6.831478
 O      6.442491      4.342255      5.040669
 O      3.537911      4.414263      5.010127
 O      4.995083      4.647722      3.165874
 O      5.020418      6.687790      4.942823
 H      5.800859      4.099834      3.288826
 H      6.503222      4.035912      5.988073
 H      4.021163      4.433737      6.795360
 H      3.367835      4.325182      4.048570
          10
 STEP:         259
 P      5.013785      5.154782      4.977139
 O      4.942700      4.757690      6.834321
 O      6.444226      4.343490      5.043261
 O      3.539772      4.417999      5.007609
 O      4.992832      4.646500      3.161013
 O      5.020086      6.690638      4.943588
 H      5.795658      4.102849      3.269855
 H      6.504595      4.032236      5.993429
 H      4.025283      4.442002      6.810445
 H      3.379152      4.311742      4.046508
          10
 STEP:         260
 P      5.012461      5.151968      4.977629
 O      4.943478      4.757215      6.837137
 O      6.446237      4.344534      5.045966
 O      3.541351      4.421616      5.005026
 O      4.990673      4.645331      3.156206
 O      5.019779      6.693378      4.944338
 H      5.790217      4.105478      3.249013
 H      6.505715      4.029438      5.997026
 H      4.029374      4.450026      6.827093
 H      3.389859      4.297689      4.044475
          10
 STEP:         261
 P      5.011125      5.149346      4.978160
 O      4.944300      4.756804      6.839927
 O      6.448517      4.345385      5.048785
 O      3.542640      4.425102      5.002382
 O      4.988574      4.644236      3.151451
 O      5.019497      6.695982      4.945071
 H      5.785061      4.107422      3.226484
 H      6.506547      4.027604      5.998707
 H      4.032857      4.457627      6.845209
 H      3.399947      4.283070      4.042444
          10
 STEP:         262
 P      5.009787      5.146932      4.978732
 O      4.945200      4.756468      6.842687
 O      6.451053      4.346045      5.051712
 O      3.543628      4.428446      4.999678
 O      4.986501      4.643234      3.146748
 O      5.019240      6.698425      4.945785
 H      5.780673      4.108415      3.202446
 H      6.507085      4.026750      5.998491
 H      4.035227      4.464667      6.864697
 H      3.409421      4.267944      4.040426
          10
 STEP:         263
 P      5.008458      5.144736      4.979347
 O      4.946198      4.756212      6.845415
 O      6.453835      4.346521      5.054731
 O      3.544307      4.431637      4.996913
 O      4.984427      4.642341      3.142093
 O      5.019007      6.700683      4.946480
 H      5.777434      4.108267      3.177062
 H      6.507347      4.026827      5.996576
 H      4.036135      4.471065      6.885463
 H      3.418300      4.252378      4.038471
          10
 STEP:         264
 P      5.007149      5.142770      4.980002
 O      4.947306      4.756038      6.848110
 O      6.456846      4.346824      5.057814
 O      3.544668      4.434664      4.994082
 O      4.982336      4.641562      3.137483
 O      5.018798      6.702735      4.947155
 H      5.775555      4.106906      3.150480
 H      6.507378      4.027715      5.993328
 H      4.035448      4.476817      6.907400
 H      3.426608      4.236455      4.036658
          10
 STEP:         265
 P      5.005868      5.141040      4.980699
 O      4.948517      4.755943      6.850771
 O      6.460070      4.346970      5.060926
 O      3.544704      4.437517      4.991181
 O      4.980224      4.640892      3.132915
 O      5.018611      6.704562      4.947811
 H      5.775037      4.104403      3.122842
 H      6.507235      4.029237      5.989261
 H      4.033276      4.481998      6.930382
 H      3.434378      4.220270      4.035090
          10
 STEP:         266
 P      5.004624      5.139553      4.981437
 O      4.949815      4.755918      6.853398
 O      6.463489      4.346977      5.064025
 O      3.544409      4.440186      4.988204
 O      4.978100      4.640319      3.128390
 O      5.018447      6.706148      4.948447
 H      5.775671      4.100971      3.094299
 H      6.506993      4.031169      5.985010
 H      4.029962      4.486750      6.954251
 H      3.441644      4.203927      4.033878
          10
 STEP:         267
 P      5.003427      5.138314      4.982214
 O      4.951169      4.755953      6.855994
 O      6.467084      4.346867      5.067064
 O      3.543777      4.442661      4.985146
 O      4.975988      4.639825      3.123908
 O      5.018305      6.707478      4.949065
 H      5.777065      4.096945      3.065023
 H      6.506727      4.033259      5.981273
 H      4.026029      4.491264      6.978812
 H      3.448445      4.187537      4.033132
          10
 STEP:         268
 P      5.002283      5.137323      4.983030
 O      4.952545      4.756035      6.858565
 O      6.470835      4.346659      5.069998
 O      3.542806      4.444934      4.982002
 O      4.973915      4.639383      3.119466
 O      5.018183      6.708542      4.949662
 H      5.778706      4.092743      3.035215
 H      6.506507      4.035255      5.978747
 H      4.022104      4.495752      7.003834
 H      3.454816      4.171211      4.032949
          10
 STEP:         269
 P      5.001201      5.136582      4.983883
 O      4.953904      4.756152      6.861120
 O      6.474724      4.346372      5.072788
 O      3.541495      4.446998      4.978769
 O      4.971915      4.638969      3.115060
 O      5.018082      6.709328      4.950241
 H      5.780034      4.088813      3.005109
 H      6.506393      4.036935      5.978039
 H      4.018837      4.500426      7.029055
 H      3.460789      4.155061      4.033403
          10
 STEP:         270
 P      5.000187      5.136089      4.984772
 O      4.955214      4.756293      6.863667
 O      6.478732      4.346022      5.075405
 O      3.539845      4.448845      4.975447
 O      4.970018      4.638555      3.110685
 O      5.017999      6.709830      4.950800
 H      5.780508      4.085588      2.974961
 H      6.506425      4.038142      5.979581
 H      4.016829      4.505472      7.054199
 H      3.466392      4.139188      4.034533
          10
 STEP:         271
 P      4.999247      5.135842      4.985696
 O      4.956445      4.756450      6.866217
 O      6.482843      4.345618      5.077837
 O      3.537859      4.450473      4.972038
 O      4.968250      4.638120      3.106332
 O      5.017935      6.710043      4.951340
 H      5.779659      4.083450      2.945043
 H      6.506624      4.038807      5.983560
 H      4.016575      4.511038      7.078992
 H      3.471649      4.123685      4.036344
          10
 STEP:         272
 P      4.998386      5.135835      4.986653
 O      4.957579      4.756615      6.868778
 O      6.487042      4.345164      5.080088
 O      3.535544      4.451879      4.968546
 O      4.966630      4.637645      3.101994
 O      5.017887      6.709962      4.951861
 H      5.777136      4.082701      2.915623
 H      6.506990      4.038959      5.989887
 H      4.018424      4.517227      7.103176
 H      3.476578      4.108625      4.038800
          10
 STEP:         273
 P      4.997609      5.136063      4.987642
 O      4.958608      4.756787      6.871359
 O      6.491318      4.344657      5.082180
 O      3.532908      4.453065      4.964979
 O      4.965167      4.637120      3.097662
 O      5.017856      6.709588      4.952364
 H      5.772728      4.083541      2.886949
 H      6.507508      4.038719      5.998210
 H      4.022559      4.524093      7.126530
 H      3.481191      4.094066      4.041828
          10
 STEP:         274
 P      4.996920      5.136518      4.988662
 O      4.959534      4.756964      6.873964
 O      6.495660      4.344094      5.084150
 O      3.529960      4.454032      4.961347
 O      4.963862      4.636541      3.093332
 O      5.017840      6.708920      4.952849
 H      5.766377      4.086066      2.859239
 H      6.508155      4.038281      6.007971
 H      4.028983      4.531643      7.148879
 H      3.485498      4.080046      4.045316
          10
 STEP:         275
 P      4.996323      5.137191      4.989711
 O      4.960370      4.757149      6.876593
 O      6.500057      4.343467      5.086042
 O      3.526712      4.454788      4.957661
 O      4.962704      4.635908      3.089000
 O      5.017840      6.707961      4.953318
 H      5.758181      4.090260      2.832658
 H      6.508900      4.037877      6.018489
 H      4.037520      4.539835      7.170107
 H      3.489503      4.066584      4.049123
          10
 STEP:         276
 P      4.995819      5.138071      4.990787
 O      4.961141      4.757346      6.879245
 O      6.504493      4.342771      5.087902
 O      3.523178      4.455340      4.953935
 O      4.961673      4.635230      3.084667
 O      5.017857      6.706716      4.953770
 H      5.748395      4.095999      2.807313
 H      6.509716      4.037752      6.029043
 H      4.047824      4.548590      7.190166
 H      3.493214      4.053679      4.053087
          10
 STEP:         277
 P      4.995410      5.139147      4.991889
 O      4.961879      4.757561      6.881912
 O      6.508953      4.342001      5.089771
 O      3.519373      4.455697      4.950185
 O      4.960743      4.634524      3.080338
 O      5.017889      6.705193      4.954208
 H      5.737416      4.103061      2.783244
 H      6.510580      4.038131      6.038953
 H      4.059395      4.557799      7.209082
 H      3.496635      4.041316      4.057031
          10
 STEP:         278
 P      4.995096      5.140406      4.993016
 O      4.962625      4.757803      6.884583
 O      6.513420      4.341153      5.091687
 O      3.515315      4.455869      4.946425
 O      4.959877      4.633808      3.076021
 O      5.017935      6.703399      4.954631
 H      5.725764      4.111134      2.760413
 H      6.511479      4.039202      6.047634
 H      4.071613      4.567329      7.226946
 H      3.499775      4.029473      4.060781
          10
 STEP:         279
 P      4.994876      5.141833      4.994166
 O      4.963423      4.758079      6.887240
 O      6.517877      4.340227      5.093678
 O      3.511021      4.455869      4.942670
 O      4.959035      4.633107      3.071729
 O      5.017995      6.701345      4.955040
 H      5.714050      4.119849      2.738713
 H      6.512408      4.041101      6.054636
 H      4.083786      4.577042      7.243911
 H      3.502647      4.018121      4.064173
          10
 STEP:         280
 P      4.994749      5.143412      4.995336
 O      4.964320      4.758397      6.889868
 O      6.522306      4.339227      5.095762
 O      3.506510      4.455707      4.938932
 O      4.958173      4.632446      3.067479
 O      5.018069      6.699044      4.955436
 H      5.702928      4.128804      2.717978
 H      6.513374      4.043907      6.059668
 H      4.095208      4.586807      7.260165
 H      3.505266      4.007236      4.067068
          10
 STEP:         281
 P      4.994712      5.145128      4.996527
 O      4.965356      4.758765      6.892447
 O      6.526690      4.338158      5.097945
 O      3.501800      4.455395      4.935222
 O      4.957251      4.631850      3.063289
 O      5.018154      6.696511      4.955819
 H      5.693033      4.137611      2.698008
 H      6.514395      4.047636      6.062609
 H      4.105242      4.596517      7.275902
 H      3.507649      3.996806      4.069360
          10
 STEP:         282
 P      4.994760      5.146964      4.997735
 O      4.966564      4.759186      6.894962
 O      6.531013      4.337031      5.100225
 O      3.496911      4.454944      4.931547
 O      4.956233      4.631339      3.059175
 O      5.018252      6.693762      4.956190
 H      5.684912      4.145945      2.678608
 H      6.515497      4.052244      6.063515
 H      4.113390      4.606104      7.291282
 H      3.509820      3.986833      4.070986
          10
 STEP:         283
 P      4.994888      5.148900      4.998959
 O      4.967963      4.759661      6.897400
 O      6.535259      4.335858      5.102588
 O      3.491862      4.454362      4.927911
 O      4.955092      4.630927      3.055151
 O      5.018360      6.690817      4.956547
 H      5.678955      4.153584      2.659626
 H      6.516715      4.057630      6.062613
 H      4.119369      4.615545      7.306390
 H      3.511800      3.977337      4.071923
          10
 STEP:         284
 P      4.995092      5.150917      5.000199
 O      4.969556      4.760189      6.899758
 O      6.539414      4.334654      5.105009
 O      3.486674      4.453659      4.924316
 O      4.953816      4.630620      3.051226
 O      5.018480      6.687697      4.956891
 H      5.675346      4.160444      2.640997
 H      6.518086      4.063642      6.060293
 H      4.123137      4.624865      7.321209
 H      3.513614      3.968360      4.072193
          10
 STEP:         285
 P      4.995364      5.152996      5.001451
 O      4.971332      4.760767      6.902037
 O      6.543464      4.333436      5.107455
 O      3.481368      4.452841      4.920760
 O      4.952406      4.630414      3.047400
 O      5.018611      6.684424      4.957222
 H      5.674044      4.166584      2.622770
 H      6.519651      4.070084      6.057087
 H      4.124894      4.634127      7.335612
 H      3.515284      3.959959      4.071853
          10
 STEP:         286
 P      4.995699      5.155115      5.002716
 O      4.973267      4.761388      6.904247
 O      6.547396      4.332222      5.109887
 O      3.475967      4.451913      4.917242
 O      4.950879      4.630295      3.043665
 O      5.018755      6.681024      4.957538
 H      5.674801      4.172194      2.605106
 H      6.521447      4.076735      6.053634
 H      4.125038      4.643416      7.349367
 H      3.516830      3.952208      4.070988
          10
 STEP:         287
 P      4.996089      5.157254      5.003991
 O      4.975327      4.762047      6.906401
 O      6.551200      4.331031      5.112261
 O      3.470493      4.450883      4.913758
 O      4.949258      4.630246      3.040010
 O      5.018911      6.677522      4.957840
 H      5.677210      4.177553      2.588263
 H      6.523507      4.083367      6.050633
 H      4.124097      4.652830      7.362174
 H      3.518271      3.945185      4.069697
          10
 STEP:         288
 P      4.996529      5.159391      5.005276
 O      4.977475      4.762738      6.908514
 O      6.554866      4.329879      5.114536
 O      3.464967      4.449754      4.910305
 O      4.947575      4.630247      3.036417
 O      5.019082      6.673949      4.958127
 H      5.680772      4.182985      2.572562
 H      6.525856      4.089761      6.048766
 H      4.122652      4.662455      7.373700
 H      3.519619      3.938969      4.068086
          10
 STEP:         289
 P      4.997010      5.161503      5.006569
 O      4.979675      4.763457      6.910603
 O      6.558385      4.328783      5.116674
 O      3.459412      4.448533      4.906882
 O      4.945863      4.630275      3.032866
 O      5.019266      6.670332      4.958397
 H      5.684966      4.188814      2.558344
 H      6.528515      4.095738      6.048619
 H      4.121263      4.672364      7.383622
 H      3.520886      3.933632      4.066251
          10
 STEP:         290
 P      4.997527      5.163568      5.007870
 O      4.981894      4.764199      6.912680
 O      6.561750      4.327752      5.118648
 O      3.453850      4.447224      4.903486
 O      4.944153      4.630313      3.029341
 O      5.019466      6.666704      4.958651
 H      5.689301      4.195327      2.545928
 H      6.531497      4.101177      6.050599
 H      4.120415      4.682605      7.391659
 H      3.522076      3.929231      4.064273
          10
 STEP:         291
 P      4.998074      5.165564      5.009178
 O      4.984109      4.764963      6.914755
 O      6.564954      4.326793      5.120449
 O      3.448299      4.445836      4.900118
 O      4.942471      4.630345      3.025827
 O      5.019681      6.663095      4.958888
 H      5.693367      4.202749      2.535583
 H      6.534811      4.106026      6.054870
 H      4.120477      4.693204      7.397599
 H      3.523195      3.925805      4.062209
          10
 STEP:         292
 P      4.998646      5.167468      5.010492
 O      4.986301      4.765749      6.916831
 O      6.567992      4.325909      5.122081
 O      3.442780      4.444376      4.896780
 O      4.940837      4.630360      3.022315
 O      5.019912      6.659539      4.959108
 H      5.696861      4.211229      2.527504
 H      6.538460      4.110309      6.061323
 H      4.121680      4.704164      7.401319
 H      3.524242      3.923371      4.060086
          10
 STEP:         293
 P      4.999237      5.169257      5.011812
 O      4.988463      4.766557      6.918907
 O      6.570857      4.325097      5.123565
 O      3.437311      4.442852      4.893476
 O      4.939261      4.630355      3.018800
 O      5.020159      6.656067      4.959309
 H      5.699609      4.220834      2.521795
 H      6.542443      4.114113      6.069592
 H      4.124098      4.715467      7.402788
 H      3.525219      3.921921      4.057899
          10
 STEP:         294
 P      4.999844      5.170911      5.013138
 O      4.990596      4.767389      6.920974
 O      6.573545      4.324353      5.124933
 O      3.431907      4.441274      4.890210
 O      4.937748      4.630328      3.015285
 O      5.020423      6.652713      4.959491
 H      5.701570      4.231550      2.518463
 H      6.546752      4.117571      6.079111
 H      4.127649      4.727084      7.402078
 H      3.526123      3.921423      4.055613
          10
 STEP:         295
 P      5.000462      5.172407      5.014468
 O      4.992711      4.768245      6.923020
 O      6.576053      4.323669      5.126225
 O      3.426583      4.439653      4.886992
 O      4.936292      4.630284      3.011778
 O      5.020702      6.649507      4.959655
 H      5.702845      4.243285      2.517417
 H      6.551373      4.120840      6.089194
 H      4.132099      4.738980      7.399354
 H      3.526956      3.921825      4.053165
          10
 STEP:         296
 P      5.001087      5.173726      5.015804
 O      4.994825      4.769129      6.925026
 O      6.578377      4.323039      5.127483
 O      3.421352      4.437998      4.883830
 O      4.934881      4.630232      3.008295
 O      5.020998      6.646481      4.959799
 H      5.703667      4.255882      2.518471
 H      6.556283      4.124081      6.099118
 H      4.137078      4.751115      7.394863
 H      3.527716      3.923058      4.050471
          10
 STEP:         297
 P      5.001717      5.174850      5.017144
 O      4.996965      4.770041      6.926969
 O      6.580516      4.322457      5.128746
 O      3.416227      4.436321      4.880736
 O      4.933495      4.630184      3.004855
 O      5.021309      6.643662      4.959923
 H      5.704393      4.269128      2.521359
 H      6.561454      4.127439      6.108195
 H      4.142103      4.763458      7.388921
 H      3.528404      3.925044      4.047434
          10
 STEP:         298
 P      5.002348      5.175760      5.018490
 O      4.999158      4.770982      6.928824
 O      6.582469      4.321916      5.130048
 O      3.411218      4.434632      4.877722
 O      4.932107      4.630156      3.001482
 O      5.021635      6.641080      4.960027
 H      5.705475      4.282777      2.525754
 H      6.566853      4.131032      6.115836
 H      4.146627      4.775986      7.381878
 H      3.529021      3.927700      4.043953
          10
 STEP:         299
 P      5.002977      5.176442      5.019840
 O      5.001433      4.771951      6.930567
 O      6.584236      4.321415      5.131413
 O      3.406338      4.432940      4.874799
 O      4.930689      4.630161      2.998202
 O      5.021978      6.638757      4.960111
 H      5.707419      4.296573      2.531292
 H      6.572444      4.134943      6.121583
 H      4.150093      4.788691      7.374091
 H      3.529566      3.930946      4.039935
          10
 STEP:         300
 P      5.003601      5.176883      5.021194
 O      5.003815      4.772949      6.932175
 O      6.585818      4.320951      5.132856
 O      3.401597      4.431255      4.871976
 O      4.929212      4.630215      2.995039
 O      5.022336      6.636715      4.960175
 H      5.710733      4.310274      2.537621
 H      6.578195      4.139218      6.125142
 H      4.152003      4.801579      7.365877
 H      3.530035      3.934714      4.035308
          10
 STEP:         301
 P      5.004217      5.177071      5.022554
 O      5.006321      4.773972      6.933630
 O      6.587215      4.320525      5.134380
 O      3.397005      4.429582      4.869261
 O      4.927653      4.630328      2.992016
 O      5.022710      6.634974      4.960219
 H      5.715854      4.323687      2.544434
 H      6.584075      4.143866      6.126393
 H      4.152000      4.814664      7.357479
 H      3.530422      3.938954      4.030028
          10
 STEP:         302
 P      5.004822      5.176998      5.023919
 O      5.008953      4.775020      6.934923
 O      6.588429      4.320139      5.135977
 O      3.392571      4.427926      4.866659
 O      4.925996      4.630506      2.989149
 O      5.023100      6.633547      4.960242
 H      5.723075      4.336687      2.551513
 H      6.590062      4.148855      6.125396
 H      4.149924      4.827960      7.349035
 H      3.530716      3.943634      4.024086
          10
 STEP:         303
 P      5.005412      5.176659      5.025288
 O      5.011701      4.776091      6.936049
 O      6.589463      4.319796      5.137629
 O      3.388305      4.426292      4.864172
 O      4.924241      4.630751      2.986448
 O      5.023507      6.632445      4.960244
 H      5.732491      4.349234      2.558756
 H      6.596139      4.154124      6.122396
 H      4.145850      4.841474      7.340571
 H      3.530900      3.948742      4.017512
          10
 STEP:         304
 P      5.005984      5.176049      5.026662
 O      5.014539      4.777186      6.937012
 O      6.590320      4.319502      5.139306
 O      3.384215      4.424679      4.861800
 O      4.922399      4.631059      2.983912
 O      5.023931      6.631675      4.960226
 H      5.743962      4.361371      2.566182
 H      6.602299      4.159580      6.117806
 H      4.140083      4.855191      7.332009
 H      3.530951      3.954288      4.010376
          10
 STEP:         305
 P      5.006536      5.175169      5.028041
 O      5.017428      4.778306      6.937820
 O      6.591000      4.319263      5.140968
 O      3.380309      4.423089      4.859541
 O      4.920499      4.631421      2.981536
 O      5.024373      6.631239      4.960186
 H      5.757121      4.373207      2.573915
 H      6.608546      4.165109      6.112193
 H      4.133118      4.869073      7.323194
 H      3.530844      3.960297      4.002783
          10
 STEP:         306
 P      5.007063      5.174020      5.029425
 O      5.020323      4.779454      6.938485
 O      6.591507      4.319084      5.142569
 O      3.376595      4.421518      4.857389
 O      4.918580      4.631827      2.979311
 O      5.024832      6.631135      4.960127
 H      5.771422      4.384893      2.582151
 H      6.614890      4.170585      6.106242
 H      4.125576      4.883055      7.313938
 H      3.530545      3.966805      3.994862
          10
 STEP:         307
 P      5.007564      5.172608      5.030812
 O      5.023176      4.780635      6.939018
 O      6.591843      4.318973      5.144058
 O      3.373080      4.419967      4.855340
 O      4.916689      4.632265      2.977222
 O      5.025310      6.631357      4.960047
 H      5.786202      4.396591      2.591112
 H      6.621351      4.175879      6.100695
 H      4.118123      4.897052      7.304051
 H      3.530023      3.973850      3.986759
          10
 STEP:         308
 P      5.008035      5.170940      5.032204
 O      5.025939      4.781855      6.939429
 O      6.592009      4.318935      5.145385
 O      3.369770      4.418431      4.853387
 O      4.914874      4.632725      2.975257
 O      5.025807      6.631894      4.959948
 H      5.800759      4.408451      2.601011
 H      6.627951      4.180876      6.096278
 H      4.111403      4.910963      7.293379
 H      3.529242      3.981471      3.978626
          10
 STEP:         309
 P      5.008475      5.169025      5.033599
 O      5.028572      4.783120      6.939724
 O      6.592008      4.318972      5.146509
 O      3.366671      4.416910      4.851524
 O      4.913183      4.633197      2.973407
 O      5.026322      6.632731      4.959830
 H      5.814422      4.420590      2.612018
 H      6.634713      4.185488      6.093609
 H      4.105976      4.924686      7.281822
 H      3.528172      3.989696      3.970610
          10
 STEP:         310
 P      5.008881      5.166875      5.034996
 O      5.031038      4.784435      6.939907
 O      6.591842      4.319087      5.147397
 O      3.363789      4.415402      4.849748
 O      4.911658      4.633678      2.971665
 O      5.026856      6.633850      4.959694
 H      5.826607      4.433087      2.624242
 H      6.641651      4.189665      6.093108
 H      4.102278      4.938122      7.269346
 H      3.526783      3.998543      3.962838
          10
 STEP:         311
 P      5.009252      5.164504      5.036395
 O      5.033314      4.785806      6.939977
 O      6.591514      4.319276      5.148038
 O      3.361126      4.413905      4.848054
 O      4.910332      4.634164      2.970028
 O      5.027409      6.635230      4.959542
 H      5.836858      4.445973      2.637718
 H      6.648763      4.193401      6.094923
 H      4.100590      4.951189      7.255991
 H      3.525052      4.008014      3.955418
          10
 STEP:         312
 P      5.009587      5.161926      5.037795
 O      5.035385      4.787236      6.939928
 O      6.591030      4.319535      5.148434
 O      3.358687      4.412419      4.846442
 O      4.909229      4.634655      2.968497
 O      5.027980      6.636846      4.959376
 H      5.844876      4.459237      2.652411
 H      6.656024      4.196739      6.098906
 H      4.101026      4.963828      7.241864
 H      3.522960      4.018095      3.948422
          10
 STEP:         313
 P      5.009885      5.159159      5.039195
 O      5.037248      4.788726      6.939753
 O      6.590397      4.319856      5.148608
 O      3.356474      4.410946      4.844914
 O      4.908363      4.635153      2.967077
 O      5.028568      6.638672      4.959196
 H      5.850535      4.472831      2.668214
 H      6.663380      4.199757      6.104637
 H      4.103527      4.976012      7.227140
 H      3.520497      4.028754      3.941890
          10
 STEP:         314
 P      5.010146      5.156220      5.040592
 O      5.038908      4.790278      6.939441
 O      6.589623      4.320229      5.148594
 O      3.354488      4.409486      4.843472
 O      4.907734      4.635665      2.965778
 O      5.029173      6.640678      4.959005
 H      5.853891      4.486673      2.684958
 H      6.670753      4.202560      6.111488
 H      4.107861      4.987749      7.212045
 H      3.517660      4.039946      3.935827
          10
 STEP:         315
 P      5.010370      5.153128      5.041986
 O      5.040382      4.791887      6.938977
 O      6.588717      4.320644      5.148433
 O      3.352730      4.408043      4.842123
 O      4.907332      4.636196      2.964610
 O      5.029794      6.642835      4.958805
 H      5.855181      4.500659      2.702422
 H      6.678041      4.205266      6.118715
 H      4.113638      4.999086      7.196850
 H      3.514451      4.051610      3.930203
          10
 STEP:         316
 P      5.010556      5.149903      5.043375
 O      5.041695      4.793549      6.938349
 O      6.587691      4.321090      5.148170
 O      3.351200      4.406618      4.840874
 O      4.907137      4.636753      2.963588
 O      5.030429      6.645110      4.958598
 H      5.854814      4.514668      2.720346
 H      6.685132      4.207989      6.125553
 H      4.120340      5.010110      7.181854
 H      3.510881      4.063682      3.924957
          10
 STEP:         317
 P      5.010704      5.146564      5.044756
 O      5.042877      4.795256      6.937539
 O      6.586556      4.321558      5.147844
 O      3.349897      4.405215      4.839735
 O      4.907118      4.637344      2.962726
 O      5.031078      6.647471      4.958386
 H      5.853344      4.528578      2.738448
 H      6.691910      4.210831      6.131294
 H      4.127353      5.020943      7.167367
 H      3.506965      4.076087      3.920008
          10
 STEP:         318
 P      5.010815      5.143132      5.046127
 O      5.043962      4.796999      6.936534
 O      6.585322      4.322038      5.147486
 O      3.348821      4.403837      4.838714
 O      4.907239      4.637975      2.962040
 O      5.031740      6.649888      4.958172
 H      5.851433      4.542269      2.756440
 H      6.698267      4.213874      6.135349
 H      4.134034      5.031729      7.153686
 H      3.502719      4.088754      3.915258
          10
 STEP:         319
 P      5.010888      5.139628      5.047487
 O      5.044979      4.798769      6.935321
 O      6.584000      4.322524      5.147122
 O      3.347970      4.402487      4.837823
 O      4.907460      4.638653      2.961544
 O      5.032413      6.652326      4.957959
 H      5.849789      4.555641      2.774048
 H      6.704113      4.217175      6.137288
 H      4.139776      5.042623      7.141083
 H      3.498167      4.101614      3.910607
          10
 STEP:         320
 P      5.010922      5.136071      5.048832
 O      5.045954      4.800557      6.933891
 O      6.582599      4.323008      5.146762
 O      3.347341      4.401166      4.837070
 O      4.907744      4.639380      2.961249
 O      5.033096      6.654755      4.957749
 H      5.849084      4.568616      2.791031
 H      6.709380      4.220766      6.136865
 H      4.144090      5.053761      7.129779
 H      3.493327      4.114608      3.905962
          10
 STEP:         321
 P      5.010916      5.132482      5.050160
 O      5.046898      4.802357      6.932238
 O      6.581126      4.323486      5.146407
 O      3.346933      4.399877      4.836464
 O      4.908059      4.640161      2.961165
 O      5.033789      6.657144      4.957544
 H      5.849867      4.581146      2.807196
 H      6.714034      4.224654      6.134029
 H      4.146675      5.065243      7.119934
 H      3.488222      4.127685      3.901251
          10
 STEP:         322
 P      5.010869      5.128881      5.051468
 O      5.047810      4.804165      6.930360
 O      6.579586      4.323956      5.146046
 O      3.346743      4.398618      4.836010
 O      4.908389      4.640995      2.961297
 O      5.034489      6.659463      4.957347
 H      5.852483      4.593213      2.822406
 H      6.718074      4.228819      6.128930
 H      4.147459      5.077111      7.111642
 H      3.482867      4.140808      3.896432
          10
 STEP:         323
 P      5.010780      5.125286      5.052754
 O      5.048674      4.805983      6.928258
 O      6.577982      4.324414      5.145656
 O      3.346769      4.397392      4.835712
 O      4.908732      4.641880      2.961649
 O      5.035197      6.661684      4.957161
 H      5.857016      4.604823      2.836578
 H      6.721536      4.233221      6.121911
 H      4.146616      5.089340      7.104930
 H      3.477278      4.153954      3.891497
          10
 STEP:         324
 P      5.010647      5.121717      5.054015
 O      5.049463      4.807815      6.925939
 O      6.576316      4.324859      5.145205
 O      3.347009      4.396196      4.835572
 O      4.909104      4.642817      2.962218
 O      5.035910      6.663780      4.956988
 H      5.863279      4.615996      2.849671
 H      6.724495      4.237803      6.113491
 H      4.144525      5.101834      7.099770
 H      3.471467      4.167110      3.886481
          10
 STEP:         325
 P      5.010467      5.118191      5.055248
 O      5.050140      4.809670      6.923410
 O      6.574587      4.325292      5.144650
 O      3.347460      4.395028      4.835588
 O      4.909535      4.643801      2.963003
 O      5.036629      6.665725      4.956829
 H      5.870848      4.626759      2.861675
 H      6.727060      4.242494      6.104341
 H      4.141720      5.114445      7.096092
 H      3.465444      4.180272      3.881457
          10
 STEP:         326
 P      5.010238      5.114725      5.056451
 O      5.050664      4.811558      6.920679
 O      6.572792      4.325712      5.143944
 O      3.348120      4.393887      4.835755
 O      4.910063      4.644831      2.964002
 O      5.037352      6.667497      4.956687
 H      5.879136      4.637134      2.872595
 H      6.729367      4.247218      6.095223
 H      4.138807      5.126992      7.093798
 H      3.459217      4.193446      3.876531
          10
 STEP:         327
 P      5.009957      5.111335      5.057619
 O      5.050997      4.813488      6.917758
 O      6.570927      4.326119      5.143039
 O      3.348987      4.392771      4.836069
 O      4.910735      4.645905      2.965210
 O      5.038078      6.669073      4.956564
 H      5.887473      4.647137      2.882436
 H      6.731566      4.251902      6.086930
 H      4.136392      5.139279      7.092775
 H      3.452797      4.206638      3.871835
          10
 STEP:         328
 P      5.009623      5.108038      5.058751
 O      5.051102      4.815471      6.914655
 O      6.568990      4.326512      5.141893
 O      3.350057      4.391677      4.836522
 O      4.911593      4.647023      2.966625
 O      5.038806      6.670434      4.956461
 H      5.895199      4.656773      2.891201
 H      6.733807      4.256486      6.080182
 H      4.135022      5.151123      7.092908
 H      3.446195      4.219855      3.867515
          10
 STEP:         329
 P      5.009232      5.104845      5.059842
 O      5.050952      4.817513      6.911380
 O      6.566977      4.326889      5.140471
 O      3.351326      4.390603      4.837107
 O      4.912675      4.648183      2.968245
 O      5.039536      6.671563      4.956381
 H      5.901727      4.666039      2.898880
 H      6.736214      4.260928      6.075534
 H      4.135136      5.162368      7.094088
 H      3.439424      4.233101      3.863717
          10
 STEP:         330
 P      5.008783      5.101773      5.060890
 O      5.050529      4.819618      6.907945
 O      6.564890      4.327247      5.138759
 O      3.352792      4.389547      4.837818
 O      4.914012      4.649386      2.970070
 O      5.040265      6.672442      4.956324
 H      5.906602      4.674929      2.905457
 H      6.738869      4.265210      6.073285
 H      4.137037      5.172902      7.096219
 H      3.432502      4.246376      3.860575
          10
 STEP:         331
 P      5.008275      5.098832      5.061891
 O      5.049824      4.821787      6.904356
 O      6.562732      4.327579      5.136759
 O      3.354450      4.388508      4.838650
 O      4.915622      4.650631      2.972098
 O      5.040993      6.673060      4.956293
 H      5.909529      4.683436      2.910908
 H      6.741796      4.269342      6.073426
 H      4.140874      5.182665      7.099224
 H      3.425452      4.259671      3.858200
          10
 STEP:         332
 P      5.007705      5.096033      5.062841
 O      5.048840      4.824017      6.900622
 O      6.560511      4.327880      5.134493
 O      3.356295      4.387486      4.839599
 O      4.917512      4.651918      2.974330
 O      5.041717      6.673403      4.956288
 H      5.910395      4.691558      2.915205
 H      6.744954      4.273354      6.075644
 H      4.146640      5.191657      7.103050
 H      3.418297      4.272973      3.856671
          10
 STEP:         333
 P      5.007073      5.093388      5.063737
 O      5.047588      4.826300      6.896748
 O      6.558237      4.328143      5.132000
 O      3.358324      4.386480      4.840663
 O      4.919678      4.653244      2.976766
 O      5.042438      6.673463      4.956311
 H      5.909276      4.699304      2.918315
 H      6.748247      4.277291      6.079377
 H      4.154171      5.199941      7.107667
 H      3.411066      4.286264      3.856026
          10
 STEP:         334
 P      5.006377      5.090905      5.064575
 O      5.046090      4.828626      6.892739
 O      6.555923      4.328359      5.129328
 O      3.360530      4.385489      4.841843
 O      4.922101      4.654608      2.979408
 O      5.043153      6.673231      4.956363
 H      5.906434      4.706692      2.920203
 H      6.751538      4.281200      6.083902
 H      4.163161      5.207643      7.113075
 H      3.403786      4.299517      3.856262
          10
 STEP:         335
 P      5.005618      5.088592      5.065351
 O      5.044376      4.830977      6.888599
 O      6.553584      4.328523      5.126528
 O      3.362909      4.384513      4.843142
 O      4.924753      4.656008      2.982256
 O      5.043860      6.672702      4.956445
 H      5.902303      4.713756      2.920832
 H      6.754668      4.285131      6.088434
 H      4.173188      5.214943      7.119300
 H      3.396487      4.312704      3.857331
          10
 STEP:         336
 P      5.004796      5.086458      5.066062
 O      5.042482      4.833336      6.884329
 O      6.551232      4.328627      5.123652
 O      3.365455      4.383553      4.844566
 O      4.927596      4.657439      2.985312
 O      5.044558      6.671871      4.956556
 H      5.897459      4.720545      2.920167
 H      6.757479      4.289121      6.092221
 H      4.183744      5.222069      7.126388
 H      3.389194      4.325794      3.859147
          10
 STEP:         337
 P      5.003910      5.084507      5.066703
 O      5.040446      4.835683      6.879931
 O      6.548880      4.328665      5.120744
 O      3.368162      4.382608      4.846120
 O      4.930585      4.658898      2.988579
 O      5.045246      6.670736      4.956698
 H      5.892579      4.727125      2.918170
 H      6.759829      4.293198      6.094611
 H      4.194290      5.229275      7.134399
 H      3.381932      4.338757      3.861589
          10
 STEP:         338
 P      5.002962      5.082747      5.067271
 O      5.038305      4.837995      6.875406
 O      6.546538      4.328634      5.117840
 O      3.371025      4.381679      4.847812
 O      4.933671      4.660377      2.992059
 O      5.045922      6.669297      4.956870
 H      5.888372      4.733571      2.914804
 H      6.761611      4.297373      6.095101
 H      4.204312      5.236813      7.143389
 H      3.374720      4.351563      3.864516
          10
 STEP:         339
 P      5.001951      5.081181      5.067761
 O      5.036093      4.840255      6.870758
 O      6.544212      4.328530      5.114965
 O      3.374038      4.380765      4.849649
 O      4.936810      4.661873      2.995755
 O      5.046583      6.667556      4.957072
 H      5.885496      4.739964      2.910039
 H      6.762754      4.301647      6.093368
 H      4.213392      5.244905      7.153392
 H      3.367574      4.364184      3.867776
          10
 STEP:         340
 P      5.000878      5.079814      5.068169
 O      5.033833      4.842447      6.865992
 O      6.541908      4.328350      5.112133
 O      3.377195      4.379865      4.851638
 O      4.939964      4.663380      2.999668
 O      5.047230      6.665516      4.957302
 H      5.884467      4.746384      2.903860
 H      6.763238      4.306009      6.089284
 H      4.221261      5.253708      7.164394
 H      3.360504      4.376597      3.871222
          10
 STEP:         341
 P      4.999745      5.078649      5.068490
 O      5.031536      4.844560      6.861120
 O      6.539626      4.328092      5.109346
 O      3.380491      4.378978      4.853782
 O      4.943110      4.664893      3.003800
 O      5.047859      6.663183      4.957560
 H      5.885574      4.752894      2.896273
 H      6.763093      4.310435      6.082916
 H      4.227844      5.263290      7.176311
 H      3.353517      4.388781      3.874726
          10
 STEP:         342
 P      4.998552      5.077686      5.068721
 O      5.029204      4.846591      6.856156
 O      6.537363      4.327755      5.106593
 O      3.383918      4.378103      4.856085
 O      4.946241      4.666410      3.008150
 O      5.048470      6.660564      4.957844
 H      5.888827      4.759538      2.887322
 H      6.762402      4.314898      6.074527
 H      4.233265      5.273614      7.188977
 H      3.346616      4.400716      3.878191
          10
 STEP:         343
 P      4.997302      5.076929      5.068857
 O      5.026825      4.848540      6.851124
 O      6.535115      4.327339      5.103856
 O      3.387470      4.377238      4.858544
 O      4.949368      4.667930      3.012713
 O      5.049062      6.657668      4.958152
 H      5.893951      4.766329      2.877093
 H      6.761296      4.319366      6.064565
 H      4.237823      5.284545      7.202140
 H      3.339804      4.412383      3.881562
          10
 STEP:         344
 P      4.995997      5.076377      5.068892
 O      5.024383      4.850415      6.846049
 O      6.532873      4.326842      5.101102
 O      3.391140      4.376383      4.861155
 O      4.952517      4.669452      3.017482
 O      5.049633      6.654507      4.958481
 H      5.900428      4.773251      2.865726
 H      6.759954      4.323805      6.053629
 H      4.241939      5.295871      7.215478
 H      3.333086      4.423764      3.884830
          10
 STEP:         345
 P      4.994637      5.076029      5.068823
 O      5.021855      4.852223      6.840963
 O      6.530626      4.326264      5.098297
 O      3.394920      4.375535      4.863911
 O      4.955723      4.670980      3.022447
 O      5.050181      6.651094      4.958829
 H      5.907571      4.780267      2.853411
 H      6.758585      4.328187      6.042439
 H      4.246092      5.307332      7.228620
 H      3.326467      4.434835      3.888032
          10
 STEP:         346
 P      4.993228      5.075885      5.068645
 O      5.019221      4.853977      6.835897
 O      6.528364      4.325604      5.095399
 O      3.398801      4.374694      4.866799
 O      4.959026      4.672515      3.027594
 O      5.050706      6.647445      4.959193
 H      5.914623      4.787321      2.840374
 H      6.757417      4.332491      6.031764
 H      4.250755      5.318651      7.241178
 H      3.319958      4.445572      3.891244
          10
 STEP:         347
 P      4.991772      5.075940      5.068353
 O      5.016462      4.855683      6.830884
 O      6.526075      4.324862      5.092370
 O      3.402774      4.373859      4.869807
 O      4.962462      4.674062      3.032908
 O      5.051206      6.643576      4.959571
 H      5.920842      4.794349      2.826873
 H      6.756672      4.336701      6.022345
 H      4.256339      5.329573      7.252776
 H      3.313573      4.455944      3.894572
          10
 STEP:         348
 P      4.990274      5.076191      5.067944
 O      5.013568      4.857350      6.825953
 O      6.523748      4.324034      5.089180
 O      3.406831      4.373029      4.872920
 O      4.966064      4.675623      3.038373
 O      5.051681      6.639508      4.959958
 H      5.925577      4.801293      2.813172
 H      6.756540      4.340813      6.014798
 H      4.263158      5.339885      7.263082
 H      3.307333      4.465916      3.898137
          10
 STEP:         349
 P      4.988740      5.076632      5.067415
 O      5.010534      4.858979      6.821130
 O      6.521379      4.323121      5.085810
 O      3.410959      4.372203      4.876123
 O      4.969855      4.677200      3.043973
 O      5.052127      6.635262      4.960351
 H      5.928315      4.808102      2.799532
 H      6.757154      4.344826      6.009521
 H      4.271404      5.349440      7.271826
 H      3.301259      4.475452      3.902064
          10
 STEP:         350
 P      4.987175      5.077257      5.066763
 O      5.007363      4.860570      6.816439
 O      6.518964      4.322121      5.082259
 O      3.415150      4.371381      4.879399
 O      4.973845      4.678795      3.049690
 O      5.052545      6.630861      4.960748
 H      5.928713      4.814743      2.786190
 H      6.758564      4.348743      6.006632
 H      4.281133      5.358169      7.278824
 H      3.295374      4.484511      3.906463
          10
 STEP:         351
 P      4.985586      5.078057      5.065986
 O      5.004066      4.862114      6.811894
 O      6.516508      4.321033      5.078546
 O      3.419393      4.370563      4.882736
 O      4.978034      4.680406      3.055513
 O      5.052933      6.626331      4.961143
 H      5.926617      4.821204      2.773349
 H      6.760737      4.352562      6.005948
 H      4.292266      5.366093      7.283982
 H      3.289702      4.493053      3.911422
          10
 STEP:         352
 P      4.983981      5.079023      5.065082
 O      5.000663      4.863601      6.807506
 O      6.514018      4.319857      5.074703
 O      3.423676      4.369749      4.886122
 O      4.982411      4.682032      3.061428
 O      5.053288      6.621700      4.961535
 H      5.922065      4.827499      2.761163
 H      6.763553      4.356273      6.007020
 H      4.304594      5.373325      7.287312
 H      3.284260      4.501040      3.916991
          10
 STEP:         353
 P      4.982369      5.080144      5.064052
 O      4.997178      4.865013      6.803279
 O      6.511507      4.318594      5.070775
 O      3.427990      4.368937      4.889546
 O      4.986949      4.683669      3.067429
 O      5.053611      6.616997      4.961920
 H      5.915279      4.833668      2.749726
 H      6.766831      4.359859      6.009204
 H      4.317792      5.380072      7.288925
 H      3.279062      4.508437      3.923180
          10
 STEP:         354
 P      4.980758      5.081408      5.062894
 O      4.993644      4.866327      6.799210
 O      6.508987      4.317245      5.066814
 O      3.432324      4.368127      4.893003
 O      4.991613      4.685310      3.073510
 O      5.053899      6.612255      4.962293
 H      5.906658      4.839784      2.739067
 H      6.770351      4.363293      6.011760
 H      4.331442      5.386626      7.289027
 H      3.274114      4.515214      3.929954
          10
 STEP:         355
 P      4.979159      5.082801      5.061611
 O      4.990094      4.867520      6.795291
 O      6.506474      4.315813      5.062869
 O      3.436670      4.367318      4.896488
 O      4.996359      4.686949      3.079672
 O      5.054152      6.607506      4.962651
 H      5.896745      4.845946      2.729146
 H      6.773881      4.366541      6.013940
 H      4.345064      5.393349      7.287900
 H      3.269409      4.521350      3.937234
          10
 STEP:         356
 P      4.977580      5.084309      5.060203
 O      4.986564      4.868561      6.791513
 O      6.503981      4.314300      5.058989
 O      3.441017      4.366506      4.900000
 O      5.001135      4.688577      3.085917
 O      5.054368      6.602786      4.962992
 H      5.886196      4.852280      2.719858
 H      6.777201      4.369567      6.015071
 H      4.358159      5.400645      7.285874
 H      3.264933      4.526827      3.944902
          10
 STEP:         357
 P      4.976032      5.085917      5.058671
 O      4.983085      4.869425      6.787863
 O      6.501519      4.312709      5.055211
 O      3.445357      4.365689      4.903540
 O      5.005885      4.690184      3.092251
 O      5.054547      6.598130      4.963311
 H      5.875716      4.858933      2.711046
 H      6.780125      4.372334      6.014605
 H      4.370264      5.408919      7.283283
 H      3.260662      4.531636      3.952808
          10
 STEP:         358
 P      4.974524      5.087607      5.057018
 O      4.979685      4.870087      6.784332
 O      6.499098      4.311044      5.051563
 O      3.449679      4.364864      4.907110
 O      5.010557      4.691758      3.098679
 O      5.054690      6.593577      4.963604
 H      5.865993      4.866057      2.702528
 H      6.782512      4.374806      6.012154
 H      4.381007      5.418530      7.280420
 H      3.256563      4.535774      3.960781
          10
 STEP:         359
 P      4.973066      5.089364      5.055245
 O      4.976380      4.870530      6.780916
 O      6.496723      4.309305      5.048065
 O      3.453976      4.364027      4.910713
 O      5.015102      4.693289      3.105208
 O      5.054795      6.589165      4.963871
 H      5.857615      4.873800      2.694134
 H      6.784277      4.376955      6.007514
 H      4.390158      5.429733      7.277482
 H      3.252597      4.539239      3.968646
          10
 STEP:         360
 P      4.971668      5.091169      5.053356
 O      4.973179      4.870746      6.777618
 O      6.494396      4.307495      5.044723
 O      3.458235      4.363172      4.914351
 O      5.019485      4.694768      3.111837
 O      5.054863      6.584934      4.964106
 H      5.850994      4.882280      2.685747
 H      6.785396      4.378761      6.000671
 H      4.397662      5.442638      7.274538
 H      3.248724      4.542035      3.976235
          10
 STEP:         361
 P      4.970339      5.093004      5.051352
 O      4.970075      4.870738      6.774451
 O      6.492117      4.305617      5.041530
 O      3.462447      4.362296      4.918024
 O      5.023684      4.696189      3.118562
 O      5.054895      6.580924      4.964308
 H      5.846309      4.891576      2.677346
 H      6.785908      4.380216      5.991798
 H      4.403641      5.457184      7.271515
 H      3.244905      4.544159      3.983404
          10
 STEP:         362
 P      4.969088      5.094853      5.049236
 O      4.967055      4.870521      6.771435
 O      6.489880      4.303669      5.038471
 O      3.466600      4.361395      4.921731
 O      5.027694      4.697549      3.125369
 O      5.054890      6.577174      4.964476
 H      5.843490      4.901710      2.669028
 H      6.785915      4.381324      5.981252
 H      4.408373      5.473146      7.268206
 H      3.241108      4.545610      3.990046
          10
 STEP:         363
 P      4.967923      5.096696      5.047011
 O      4.964098      4.870117      6.768596
 O      6.487678      4.301653      5.035520
 O      3.470681      4.360464      4.925467
 O      5.031525      4.698847      3.132238
 O      5.054851      6.573723      4.964606
 H      5.842242      4.912645      2.661012
 H      6.785578      4.382104      5.969555
 H      4.412240      5.490163      7.264313
 H      3.237312      4.546379      3.996098
          10
 STEP:         364
 P      4.966851      5.098517      5.044678
 O      4.961180      4.869557      6.765960
 O      6.485499      4.299568      5.032642
 O      3.474678      4.359501      4.929225
 O      5.035196      4.700088      3.139140
 O      5.054777      6.570610      4.964698
 H      5.842104      4.924294      2.653620
 H      6.785106      4.382587      5.957360
 H      4.415677      5.507782      7.259496
 H      3.233508      4.546449      4.001550
          10
 STEP:         365
 P      4.965882      5.100297      5.042242
 O      4.958277      4.868872      6.763555
 O      6.483332      4.297411      5.029798
 O      3.478577      4.358501      4.932996
 O      5.038733      4.701278      3.146042
 O      5.054670      6.567872      4.964750
 H      5.842529      4.936533      2.647235
 H      6.784742      4.382820      5.945406
 H      4.419115      5.525520      7.253418
 H      3.229703      4.545798      4.006440
          10
 STEP:         366
 P      4.965022      5.102021      5.039705
 O      4.955367      4.868093      6.761404
 O      6.481163      4.295182      5.026947
 O      3.482362      4.357463      4.936765
 O      5.042161      4.702424      3.152910
 O      5.054532      6.565544      4.964762
 H      5.842957      4.949214      2.642260
 H      6.784738      4.382855      5.934444
 H      4.422938      5.542907      7.245790
 H      3.225918      4.544399      4.010849
          10
 STEP:         367
 P      4.964277      5.103673      5.037071
 O      4.952434      4.867251      6.759524
 O      6.478981      4.292878      5.024053
 O      3.486020      4.356385      4.940520
 O      5.045505      4.703534      3.159710
 O      5.054363      6.563658      4.964734
 H      5.842886      4.962192      2.639071
 H      6.785324      4.382743      5.925155
 H      4.427457      5.559531      7.236402
 H      3.222185      4.542221      4.014891
          10
 STEP:         368
 P      4.963655      5.105238      5.034343
 O      4.949465      4.866368      6.757928
 O      6.476779      4.290499      5.021090
 O      3.489534      4.355263      4.944243
 O      5.048782      4.704613      3.166414
 O      5.054165      6.562244      4.964666
 H      5.841909      4.975335      2.637988
 H      6.786676      4.382530      5.918052
 H      4.432891      5.575068      7.225140
 H      3.218545      4.539234      4.018701
          10
 STEP:         369
 P      4.963162      5.106702      5.031524
 O      4.946455      4.865464      6.756618
 O      6.474553      4.288044      5.018045
 O      3.492892      4.354097      4.947922
 O      5.052002      4.705668      3.172996
 O      5.053939      6.561326      4.964559
 H      5.839753      4.988538      2.639242
 H      6.788882      4.382239      5.913409
 H      4.439360      5.589306      7.211992
 H      3.215045      4.535410      4.022417
          10
 STEP:         370
 P      4.962802      5.108054      5.028620
 O      4.943404      4.864549      6.755592
 O      6.472308      4.285515      5.014925
 O      3.496079      4.352883      4.951541
 O      5.055167      4.706702      3.179440
 O      5.053686      6.560927      4.964413
 H      5.836287      5.001739      2.642962
 H      6.791925      4.381871      5.911211
 H      4.446889      5.602155      7.197048
 H      3.211729      4.530725      4.026168
          10
 STEP:         371
 P      4.962581      5.109282      5.025634
 O      4.940317      4.863629      6.754840
 O      6.470055      4.282914      5.011750
 O      3.499082      4.351620      4.955089
 O      5.058272      4.707713      3.185735
 O      5.053409      6.561063      4.964231
 H      5.831533      5.014924      2.649163
 H      6.795681      4.381400      5.911161
 H      4.455407      5.613656      7.180496
 H      3.208635      4.525166      4.030060
          10
 STEP:         372
 P      4.962505      5.110378      5.022571
 O      4.937205      4.862700      6.754347
 O      6.467811      4.280247      5.008558
 O      3.501891      4.350305      4.958557
 O      5.061301      4.708700      3.191876
 O      5.053107      6.561745      4.964014
 H      5.825658      5.028134      2.657747
 H      6.799933      4.380778      5.912738
 H      4.464768      5.623981      7.162604
 H      3.205791      4.518727      4.034165
          10
 STEP:         373
 P      4.962575      5.111334      5.019435
 O      4.934082      4.861753      6.754093
 O      6.465598      4.277520      5.005391
 O      3.504495      4.348934      4.961938
 O      5.064233      4.709656      3.197867
 O      5.052782      6.562981      4.963764
 H      5.818964      5.041472      2.668506
 H      6.804400      4.379940      5.915272
 H      4.474758      5.633417      7.143705
 H      3.203211      4.511415      4.038518
          10
 STEP:         374
 P      4.962797      5.112146      5.016232
 O      4.930963      4.860774      6.754056
 O      6.463438      4.274736      5.002297
 O      3.506887      4.347504      4.965228
 O      5.067038      4.710571      3.203713
 O      5.052434      6.564772      4.963484
 H      5.811870      5.055097      2.681133
 H      6.808777      4.378816      5.918045
 H      4.485122      5.642350      7.124175
 H      3.200895      4.503246      4.043109
          10
 STEP:         375
 P      4.963170      5.112809      5.012965
 O      4.927867      4.859747      6.754212
 O      6.461353      4.271903      4.999321
 O      3.509061      4.346012      4.968426
 O      5.069682      4.711433      3.209428
 O      5.052064      6.567112      4.963176
 H      5.804871      5.069223      2.695255
 H      6.812762      4.377336      5.920368
 H      4.495594      5.651219      7.104397
 H      3.198825      4.494245      4.047883
          10
 STEP:         376
 P      4.963698      5.113323      5.009640
 O      4.924808      4.858654      6.754538
 O      6.459364      4.269024      4.996503
 O      3.511014      4.344453      4.971535
 O      5.072131      4.712227      3.215024
 O      5.051672      6.569993      4.962843
 H      5.798495      5.084098      2.710462
 H      6.816088      4.375441      5.921648
 H      4.505925      5.660469      7.084739
 H      3.196971      4.484446      4.052749
          10
 STEP:         377
 P      4.964379      5.113689      5.006262
 O      4.921799      4.857482      6.755013
 O      6.457490      4.266103      4.993872
 O      3.512743      4.342823      4.974557
 O      5.074351      4.712939      3.220513
 O      5.051258      6.573400      4.962488
 H      5.793235      5.099973      2.726355
 H      6.818540      4.373087      5.921433
 H      4.515919      5.670482      7.065518
 H      3.195287      4.473888      4.057585
          10
 STEP:         378
 P      4.965212      5.113910      5.002835
 O      4.918848      4.856228      6.755622
 O      6.455744      4.263142      4.991450
 O      3.514247      4.341117      4.977499
 O      5.076317      4.713557      3.225901
 O      5.050822      6.577313      4.962114
 H      5.789482      5.117071      2.742601
 H      6.819972      4.370243      5.919434
 H      4.525459      5.681521      7.046979
 H      3.193724      4.462613      4.062251
          10
 STEP:         379
 P      4.966196      5.113990      4.999365
 O      4.915956      4.854898      6.756352
 O      6.454137      4.260140      4.989246
 O      3.515529      4.339332      4.980366
 O      5.078013      4.714074      3.231190
 O      5.050364      6.581709      4.961724
 H      5.787458      5.135534      2.758974
 H      6.820312      4.366899      5.915544
 H      4.534523      5.693673      7.029291
 H      3.192229      4.450666      4.066602
          10
 STEP:         380
 P      4.967325      5.113936      4.995857
 O      4.913120      4.853510      6.757195
 O      6.452674      4.257097      4.987259
 O      3.516588      4.337465      4.983163
 O      5.079438      4.714492      3.236369
 O      5.049885      6.586558      4.961320
 H      5.787168      5.155387      2.775385
 H      6.819568      4.363063      5.909839
 H      4.543182      5.706829      7.012541
 H      3.190753      4.438090      4.070504
          10
 STEP:         381
 P      4.968596      5.113756      4.992318
 O      4.910332      4.852095      6.758149
 O      6.451358      4.254011      4.985476
 O      3.517427      4.335510      4.985894
 O      5.080607      4.714821      3.241423
 O      5.049385      6.591830      4.960905
 H      5.788398      5.176516      2.791877
 H      6.817828      4.358759      5.902577
 H      4.551582      5.720695      6.996760
 H      3.189259      4.424925      4.073854
          10
 STEP:         382
 P      4.970002      5.113461      4.988754
 O      4.907582      4.850691      6.759210
 O      6.450184      4.250879      4.983874
 O      3.518048      4.333467      4.988563
 O      5.081547      4.715083      3.246334
 O      5.048866      6.597490      4.960482
 H      5.790737      5.198663      2.808601
 H      6.815255      4.354030      5.894185
 H      4.559920      5.734832      6.981938
 H      3.187724      4.411208      4.076587
          10
 STEP:         383
 P      4.971537      5.113059      4.985173
 O      4.904860      4.849341      6.760375
 O      6.449145      4.247697      4.982423
 O      3.518452      4.331334      4.991171
 O      5.082297      4.715308      3.251080
 O      5.048328      6.603500      4.960053
 H      5.793640      5.221456      2.825769
 H      6.812078      4.348932      5.885238
 H      4.568408      5.748715      6.968053
 H      3.186148      4.396974      4.078690
          10
 STEP:         384
 P      4.973191      5.112563      4.981581
 O      4.902157      4.848091      6.761642
 O      6.448231      4.244460      4.981082
 O      3.518639      4.329110      4.993716
 O      5.082901      4.715528      3.255632
 O      5.047774      6.609823      4.959619
 H      5.796502      5.244443      2.843598
 H      6.808577      4.343529      5.876422
 H      4.577248      5.761799      6.955084
 H      3.184549      4.382256      4.080201
          10
 STEP:         385
 P      4.974956      5.111985      4.977988
 O      4.899467      4.846981      6.763005
 O      6.447431      4.241165      4.979810
 O      3.518612      4.326794      4.996193
 O      5.083401      4.715781      3.259963
 O      5.047205      6.616417      4.959183
 H      5.798728      5.267141      2.862270
 H      6.805054      4.337892      5.868476
 H      4.586607      5.773579      6.943028
 H      3.182968      4.367088      4.081212
          10
 STEP:         386
 P      4.976821      5.111337      4.974402
 O      4.896785      4.846048      6.764458
 O      6.446731      4.237809      4.978568
 O      3.518369      4.324387      4.998595
 O      5.083834      4.716101      3.264046
 O      5.046622      6.623239      4.958745
 H      5.799791      5.289085      2.881896
 H      6.801803      4.332087      5.862115
 H      4.596604      5.783635      6.931905
 H      3.181463      4.351505      4.081853
          10
 STEP:         387
 P      4.978776      5.110631      4.970835
 O      4.894109      4.845318      6.765992
 O      6.446122      4.234389      4.977322
 O      3.517913      4.321891      5.000915
 O      5.084234      4.716520      3.267858
 O      5.046028      6.630248      4.958306
 H      5.799270      5.309862      2.902499
 H      6.799067      4.326165      5.857937
 H      4.607305      5.791666      6.921760
 H      3.180104      4.335544      4.082286
          10
 STEP:         388
 P      4.980808      5.109878      4.967294
 O      4.891442      4.844810      6.767595
 O      6.445600      4.230906      4.976051
 O      3.517245      4.319306      5.003142
 O      5.084623      4.717066      3.271384
 O      5.045424      6.637401      4.957866
 H      5.796879      5.329145      2.924008
 H      6.797004      4.320158      5.856337
 H      4.618720      5.797514      6.912661
 H      3.178964      4.319250      4.082681
          10
 STEP:         389
 P      4.982906      5.109092      4.963793
 O      4.888789      4.844532      6.769257
 O      6.445166      4.227359      4.974752
 O      3.516367      4.316634      5.005268
 O      5.085017      4.717760      3.274614
 O      5.044813      6.644655      4.957426
 H      5.792474      5.346712      2.946256
 H      6.795657      4.314074      5.857441
 H      4.630813      5.801171      6.904699
 H      3.178118      4.302670      4.083210
          10
 STEP:         390
 P      4.985057      5.108283      4.960342
 O      4.886160      4.844483      6.770965
 O      6.444829      4.223753      4.973437
 O      3.515284      4.313878      5.007285
 O      5.085424      4.718613      3.277541
 O      5.044197      6.651967      4.956984
 H      5.786061      5.362462      2.968994
 H      6.794948      4.307892      5.861081
 H      4.643498      5.802787      6.897980
 H      3.177630      4.285856      4.084020
          10
 STEP:         391
 P      4.987247      5.107462      4.956954
 O      4.883563      4.844649      6.772704
 O      6.444603      4.220091      4.972136
 O      3.514000      4.311039      5.009188
 O      5.085843      4.719633      3.280166
 O      5.043579      6.659297      4.956541
 H      5.777786      5.376424      2.991894
 H      6.794692      4.301577      5.866829
 H      4.656661      5.802657      6.892620
 H      3.177552      4.268863      4.085230
          10
 STEP:         392
 P      4.989463      5.106639      4.953641
 O      4.881012      4.845010      6.774461
 O      6.444507      4.216380      4.970888
 O      3.512525      4.308119      5.010974
 O      5.086264      4.720817      3.282493
 O      5.042960      6.666605      4.956094
 H      5.767929      5.388759      3.014572
 H      6.794625      4.295078      5.874065
 H      4.670158      5.801214      6.888740
 H      3.177918      4.251743      4.086910
          10
 STEP:         393
 P      4.991691      5.105823      4.950417
 O      4.878519      4.845538      6.776222
 O      6.444560      4.212624      4.969740
 O      3.510867      4.305123      5.012643
 O      5.086672      4.722154      3.284527
 O      5.042343      6.673850      4.955641
 H      5.756883      5.399754      3.036600
 H      6.794447      4.288347      5.882065
 H      4.683839      5.798995      6.886460
 H      3.178741      4.234550      4.089087
          10
 STEP:         394
 P      4.993918      5.105023      4.947295
 O      4.876097      4.846200      6.777973
 O      6.444781      4.208830      4.968739
 O      3.509038      4.302054      5.014197
 O      5.087047      4.723629      3.286276
 O      5.041733      6.680997      4.955182
 H      5.745121      5.409803      3.057529
 H      6.793859      4.281337      5.890093
 H      4.697555      5.796604      6.885887
 H      3.180016      4.217330      4.091732
          10
 STEP:         395
 P      4.996128      5.104248      4.944291
 O      4.873759      4.846960      6.779702
 O      6.445185      4.205002      4.967927
 O      3.507051      4.298916      5.015643
 O      5.087366      4.725219      3.287750
 O      5.041131      6.688009      4.954714
 H      5.733163      5.419377      3.076912
 H      6.792591      4.274017      5.897476
 H      4.711178      5.794654      6.887110
 H      3.181719      4.200123      4.094770
          10
 STEP:         396
 P      4.998310      5.103504      4.941417
 O      4.871513      4.847787      6.781397
 O      6.445783      4.201145      4.967340
 O      3.504920      4.295713      5.016990
 O      5.087606      4.726901      3.288955
 O      5.040541      6.694852      4.954233
 H      5.721519      5.428972      3.094328
 H      6.790431      4.266366      5.903658
 H      4.724608      5.793699      6.890192
 H      3.183809      4.182961      4.098081
          10
 STEP:         397
 P      5.000449      5.102799      4.938689
 O      4.869367      4.848656      6.783049
 O      6.446581      4.197264      4.967002
 O      3.502662      4.292450      5.018246
 O      5.087749      4.728654      3.289897
 O      5.039965      6.701495      4.953739
 H      5.710637      5.439056      3.109409
 H      6.787230      4.258377      5.908234
 H      4.737786      5.794164      6.895158
 H      3.186235      4.165866      4.101518
          10
 STEP:         398
 P      5.002534      5.102140      4.936120
 O      4.867328      4.849553      6.784648
 O      6.447580      4.193361      4.966928
 O      3.500292      4.289135      5.019424
 O      5.087781      4.730461      3.290580
 O      5.039408      6.707907      4.953227
 H      5.700843      5.449997      3.121856
 H      6.782919      4.250055      5.910974
 H      4.750698      5.796282      6.901994
 H      3.188939      4.148853      4.104913
          10
 STEP:         399
 P      5.004552      5.101532      4.933723
 O      4.865396      4.850477      6.786190
 O      6.448774      4.189440      4.967122
 O      3.497826      4.285771      5.020534
 O      5.087700      4.732317      3.291004
 O      5.038872      6.714062      4.952695
 H      5.692304      5.462008      3.131453
 H      6.777498      4.241414      5.911831
 H      4.763366      5.800056      6.910632
 H      3.191867      4.131930      4.108101
          10
 STEP:         400
 P      5.006494      5.100982      4.931509
 O      4.863573      4.851441      6.787673
 O      6.450153      4.185504      4.967576
 O      3.495282      4.282365      5.021586
 O      5.087511      4.734224      3.291166
 O      5.038360      6.719933      4.952141
 H      5.685011      5.475114      3.138075
 H      6.771047      4.232474      5.910942
 H      4.775839      5.805259      6.920959
 H      3.194969      4.115102      4.110934
          10
 STEP:         401
 P      5.008351      5.100495      4.929488
 O      4.861858      4.852468      6.789095
 O      6.451702      4.181556      4.968271
 O      3.492673      4.278923      5.022588
 O      5.087230      4.736199      3.291060
 O      5.037876      6.725498      4.951562
 H      5.678788      5.489149      3.141680
 H      6.763706      4.223261      5.908621
 H      4.788180      5.811466      6.932809
 H      3.198209      4.098375      4.113295
          10
 STEP:         402
 P      5.010114      5.100079      4.927670
 O      4.860251      4.853592      6.790460
 O      6.453399      4.177598      4.969177
 O      3.490016      4.275450      5.023543
 O      5.086880      4.738263      3.290681
 O      5.037421      6.730737      4.950955
 H      5.673324      5.503780      3.142304
 H      6.755678      4.213798      5.905348
 H      4.800451      5.818113      6.945978
 H      3.201566      4.081759      4.115118
          10
 STEP:         403
 P      5.011777      5.099737      4.926059
 O      4.858751      4.854846      6.791771
 O      6.455222      4.173633      4.970257
 O      3.487322      4.271948      5.024453
 O      5.086486      4.740449      3.290022
 O      5.037000      6.735631      4.950319
 H      5.668230      5.518562      3.140047
 H      6.747202      4.204109      5.901735
 H      4.812703      5.824574      6.960228
 H      3.205039      4.065272      4.116390
          10
 STEP:         404
 P      5.013334      5.099476      4.924661
 O      4.857358      4.856266      6.793035
 O      6.457146      4.169664      4.971466
 O      3.484606      4.268421      5.025315
 O      5.086076      4.742786      3.289075
 O      5.036614      6.740162      4.949653
 H      5.663082      5.532990      3.135061
 H      6.738540      4.194211      5.898481
 H      4.824969      5.830225      6.975305
 H      3.208642      4.048945      4.117154
          10
 STEP:         405
 P      5.014782      5.099302      4.923479
 O      4.856074      4.857881      6.794258
 O      6.459143      4.165696      4.972761
 O      3.481878      4.264872      5.026123
 O      5.085676      4.745307      3.287834
 O      5.036266      6.744317      4.948953
 H      5.657474      5.546563      3.127536
 H      6.729946      4.184113      5.896304
 H      4.837262      5.834511      6.990950
 H      3.212405      4.032820      4.117504
          10
 STEP:         406
 P      5.016116      5.099219      4.922515
 O      4.854901      4.859712      6.795446
 O      6.461191      4.161730      4.974098
 O      3.479149      4.261300      5.026868
 O      5.085307      4.748037      3.286294
 O      5.035957      6.748082      4.948220
 H      5.651045      5.558823      3.117684
 H      6.721640      4.173815      5.895855
 H      4.849578      5.836990      7.006915
 H      3.216369      4.016949      4.117573
          10
 STEP:         407
 P      5.017337      5.099235      4.921769
 O      4.853840      4.861773      6.796604
 O      6.463268      4.157772      4.975447
 O      3.476432      4.257706      5.027541
 O      5.084986      4.750996      3.284451
 O      5.035689      6.751445      4.947452
 H      5.643508      5.569396      3.105733
 H      6.713779      4.163312      5.897626
 H      4.861900      5.837359      7.022972
 H      3.220578      4.001392      4.117519
          10
 STEP:         408
 P      5.018442      5.099353      4.921239
 O      4.852893      4.864066      6.797738
 O      6.465358      4.153826      4.976789
 O      3.473735      4.254089      5.028130
 O      5.084724      4.754197      3.282303
 O      5.035463      6.754397      4.946649
 H      5.634664      5.578014      3.091906
 H      6.706438      4.152593      5.901870
 H      4.874201      5.835481      7.038928
 H      3.225076      3.986217      4.117507
          10
 STEP:         409
 P      5.019431      5.099579      4.920924
 O      4.852064      4.866583      6.798849
 O      6.467451      4.149896      4.978123
 O      3.471072      4.250451      5.028628
 O      5.084527      4.757644      3.279850
 O      5.035280      6.756928      4.945810
 H      5.624402      5.584530      3.076421
 H      6.699603      4.141648      5.908554
 H      4.886456      5.831384      7.054632
 H      3.229900      3.971488      4.117690
          10
 STEP:         410
 P      5.020306      5.099918      4.920822
 O      4.851352      4.869305      6.799937
 O      6.469539      4.145986      4.979467
 O      3.468452      4.246792      5.029024
 O      5.084392      4.761331      3.277096
 O      5.035140      6.759031      4.944936
 H      5.612709      5.588930      3.059474
 H      6.693183      4.130477      5.917362
 H      4.898643      5.825263      7.069982
 H      3.235077      3.957265      4.118197
          10
 STEP:         411
 P      5.021067      5.100374      4.920927
 O      4.850758      4.872204      6.801001
 O      6.471622      4.142101      4.980852
 O      3.465888      4.243114      5.029314
 O      5.084313      4.765243      3.274047
 O      5.035045      6.760700      4.944028
 H      5.599661      5.591338      3.041236
 H      6.687030      4.119094      5.927745
 H      4.910755      5.817473      7.084932
 H      3.240620      3.943595      4.119116
          10
 STEP:         412
 P      5.021718      5.100951      4.921238
 O      4.850280      4.875242      6.802033
 O      6.473697      4.138243      4.982315
 O      3.463392      4.239420      5.029495
 O      5.084278      4.769355      3.270713
 O      5.034993      6.761930      4.943086
 H      5.585416      5.592011      3.021842
 H      6.680965      4.107526      5.939000
 H      4.922799      5.808502      7.099487
 H      3.246531      3.930512      4.120491
          10
 STEP:         413
 P      5.022261      5.101653      4.921746
 O      4.849916      4.878375      6.803025
 O      6.475763      4.134418      4.983902
 O      3.460977      4.235713      5.029567
 O      5.084271      4.773637      3.267108
 O      5.034985      6.762717      4.942113
 H      5.570205      5.591331      3.001392
 H      6.674808      4.095817      5.950365
 H      4.934804      5.798942      7.113708
 H      3.252795      3.918031      4.122310
          10
 STEP:         414
 P      5.022699      5.102482      4.922448
 O      4.849661      4.881556      6.803968
 O      6.477817      4.130627      4.985652
 O      3.458656      4.232001      5.029533
 O      5.084271      4.778046      3.263249
 O      5.035021      6.763059      4.941109
 H      5.554311      5.589785      2.979947
 H      6.668397      4.084023      5.961103
 H      4.946822      5.789434      7.127689
 H      3.259385      3.906149      4.124514
          10
 STEP:         415
 P      5.023036      5.103442      4.923335
 O      4.849508      4.884740      6.804849
 O      6.479853      4.126873      4.987601
 O      3.456443      4.228290      5.029399
 O      5.084257      4.782539      3.259159
 O      5.035101      6.762957      4.940077
 H      5.538040      5.587929      2.957534
 H      6.661603      4.072205      5.970566
 H      4.958918      5.780608      7.141548
 H      3.266265      3.894842      4.126993
          10
 STEP:         416
 P      5.023277      5.104534      4.924400
 O      4.849451      4.887884      6.805658
 O      6.481866      4.123160      4.989774
 O      3.454351      4.224588      5.029176
 O      5.084207      4.787069      3.254860
 O      5.035224      6.762411      4.939020
 H      5.521693      5.586334      2.934164
 H      6.654338      4.060424      5.978245
 H      4.971168      5.773011      7.155393
 H      3.273393      3.884068      4.129602
          10
 STEP:         417
 P      5.023425      5.105760      4.925633
 O      4.849483      4.890959      6.806387
 O      6.483844      4.119489      4.992188
 O      3.452393      4.220904      5.028871
 O      5.084102      4.791591      3.250376
 O      5.035388      6.761425      4.937941
 H      5.505526      5.585525      2.909852
 H      6.646556      4.048735      5.983797
 H      4.983645      5.767036      7.169292
 H      3.280722      3.873774      4.132169
          10
 STEP:         418
 P      5.023485      5.107121      4.927026
 O      4.849598      4.893944      6.807034
 O      6.485777      4.115866      4.994847
 O      3.450582      4.217246      5.028497
 O      5.083927      4.796069      3.245732
 O      5.035595      6.760003      4.936842
 H      5.489718      5.585907      2.884645
 H      6.638256      4.037184      5.987060
 H      4.996399      5.762870      7.183243
 H      3.288210      3.863898      4.134514
          10
 STEP:         419
 P      5.023462      5.108617      4.928567
 O      4.849789      4.896837      6.807600
 O      6.487650      4.112294      4.997746
 O      3.448930      4.213625      5.028064
 O      5.083673      4.800475      3.240943
 O      5.035842      6.758152      4.935726
 H      5.474345      5.587717      2.858660
 H      6.629473      4.025797      5.988063
 H      5.009450      5.760472      7.197159
 H      3.295816      3.854379      4.136467
          10
 STEP:         420
 P      5.023361      5.110247      4.930247
 O      4.850055      4.899648      6.808095
 O      6.489448      4.108779      5.000866
 O      3.447448      4.210048      5.027578
 O      5.083336      4.804800      3.236020
 O      5.036128      6.755881      4.934597
 H      5.459377      5.590979      2.832099
 H      6.620275      4.014583      5.987022
 H      5.022777      5.759598      7.210858
 H      3.303510      3.845162      4.137885
          10
 STEP:         421
 P      5.023186      5.112012      4.932053
 O      4.850394      4.902399      6.808532
 O      6.491156      4.105328      5.004181
 O      3.446144      4.206523      5.027048
 O      5.082919      4.809046      3.230962
 O      5.036453      6.753199      4.933455
 H      5.444688      5.595518      2.805268
 H      6.610754      4.003526      5.984332
 H      5.036320      5.759838      7.224081
 H      3.311272      3.836210      4.138667
          10
 STEP:         422
 P      5.022941      5.113907      4.933975
 O      4.850808      4.905117      6.808931
 O      6.492757      4.101950      5.007651
 O      3.445027      4.203055      5.026477
 O      5.082435      4.813227      3.225765
 O      5.036816      6.750120      4.932303
 H      5.430087      5.600995      2.778562
 H      6.601020      3.992587      5.980544
 H      5.049985      5.760692      7.236516
 H      3.319091      3.827503      4.138771
          10
 STEP:         423
 P      5.022630      5.115931      4.936002
 O      4.851302      4.907830      6.809309
 O      6.494236      4.098652      5.011229
 O      3.444105      4.199650      5.025866
 O      5.081897      4.817361      3.220424
 O      5.037216      6.746658      4.931144
 H      5.415354      5.606969      2.752439
 H      6.591185      3.981699      5.976331
 H      5.063658      5.761633      7.247836
 H      3.326966      3.819050      4.138210
          10
 STEP:         424
 P      5.022259      5.118077      4.938123
 O      4.851879      4.910564      6.809687
 O      6.495578      4.095446      5.014863
 O      3.443382      4.196310      5.025213
 O      5.081320      4.821467      3.214932
 O      5.037651      6.742829      4.929982
 H      5.400277      5.612971      2.727384
 H      6.581358      3.970778      5.972433
 H      5.077216      5.762176      7.257728
 H      3.334904      3.810883      4.137054
          10
 STEP:         425
 P      5.021829      5.120339      4.940328
 O      4.852542      4.913340      6.810079
 O      6.496769      4.092342      5.018501
 O      3.442865      4.193035      5.024510
 O      5.080716      4.825563      3.209282
 O      5.038121      6.738651      4.928821
 H      5.384677      5.618559      2.703864
 H      6.571624      3.959727      5.969584
 H      5.090544      5.761920      7.265924
 H      3.342916      3.803055      4.135424
          10
 STEP:         426
 P      5.021345      5.122710      4.942608
 O      4.853295      4.916171      6.810500
 O      6.497799      4.089350      5.022099
 O      3.442559      4.189826      5.023751
 O      5.080095      4.829661      3.203470
 O      5.038624      6.734146      4.927664
 H      5.368426      5.623372      2.682292
 H      6.562045      3.948454      5.968421
 H      5.103543      5.760585      7.272222
 H      3.351017      3.795637      4.133471
          10
 STEP:         427
 P      5.020810      5.125180      4.944951
 O      4.854138      4.919063      6.810957
 O      6.498659      4.086478      5.025620
 O      3.442466      4.186681      5.022926
 O      5.079464      4.833767      3.197494
 O      5.039161      6.729335      4.926514
 H      5.351458      5.627165      2.663001
 H      6.552645      3.936885      5.969395
 H      5.116147      5.758027      7.276501
 H      3.359219      3.788708      4.131365
          10
 STEP:         428
 P      5.020227      5.127736      4.947351
 O      4.855066      4.922013      6.811453
 O      6.499343      4.083733      5.029046
 O      3.442593      4.183599      5.022027
 O      5.078825      4.837881      3.191360
 O      5.039728      6.724244      4.925377
 H      5.333763      5.629826      2.646218
 H      6.543420      3.924983      5.972699
 H      5.128327      5.754251      7.278733
 H      3.367534      3.782348      4.129273
          10
 STEP:         429
 P      5.019598      5.130366      4.949798
 O      4.856076      4.925010      6.811985
 O      6.499847      4.081118      5.032377
 O      3.442942      4.180579      5.021045
 O      5.078178      4.841992      3.185076
 O      5.040327      6.718900      4.924254
 H      5.315386      5.631389      2.632053
 H      6.534337      3.912763      5.978232
 H      5.140100      5.749405      7.278979
 H      3.375965      3.776631      4.127343
          10
 STEP:         430
 P      5.018927      5.133053      4.952286
 O      4.857159      4.928034      6.812545
 O      6.500167      4.078631      5.035627
 O      3.443519      4.177620      5.019975
 O      5.077520      4.846083      3.178662
 O      5.040955      6.713334      4.923150
 H      5.296420      5.632035      2.620492
 H      6.525348      3.900293      5.985619
 H      5.151532      5.743774      7.277395
 H      3.384511      3.771613      4.125691
          10
 STEP:         431
 P      5.018215      5.135779      4.954806
 O      4.858304      4.931060      6.813121
 O      6.500302      4.076270      5.038826
 O      3.444325      4.174723      5.018814
 O      5.076846      4.850127      3.172139
 O      5.041613      6.707576      4.922066
 H      5.276989      5.632088      2.611398
 H      6.516402      3.887693      5.994273
 H      5.162741      5.737758      7.274214
 H      3.393166      3.767333      4.124386
          10
 STEP:         432
 P      5.017465      5.138526      4.957352
 O      4.859494      4.934057      6.813696
 O      6.500250      4.074028      5.042011
 O      3.445366      4.171890      5.017562
 O      5.076149      4.854091      3.165540
 O      5.042300      6.701662      4.921005
 H      5.257236      5.631995      2.604522
 H      6.507452      3.875121      6.003477
 H      5.173885      5.731849      7.269732
 H      3.401917      3.763804      4.123448
          10
 STEP:         433
 P      5.016678      5.141271      4.959918
 O      4.860716      4.936991      6.814253
 O      6.500008      4.071898      5.045219
 O      3.446642      4.169123      5.016221
 O      5.075425      4.857934      3.158897
 O      5.043016      6.695629      4.919970
 H      5.237310      5.632302      2.599526
 H      6.498464      3.862758      6.012484
 H      5.185160      5.726578      7.264283
 H      3.410747      3.761016      4.122843
          10
 STEP:         434
 P      5.015858      5.143992      4.962498
 O      4.861951      4.939831      6.814773
 O      6.499575      4.069872      5.048488
 O      3.448156      4.166428      5.014798
 O      5.074667      4.861616      3.152249
 O      5.043761      6.689515      4.918963
 H      5.217345      5.633605      2.596013
 H      6.489416      3.850787      6.020590
 H      5.196771      5.722467      7.258202
 H      3.419636      3.758931      4.122487
          10
 STEP:         435
 P      5.015004      5.146666      4.965087
 O      4.863184      4.942550      6.815242
 O      6.498947      4.067943      5.051846
 O      3.449910      4.163811      5.013302
 O      5.073872      4.865095      3.145631
 O      5.044533      6.683362      4.917984
 H      5.197445      5.636495      2.593582
 H      6.480301      3.839376      6.027198
 H      5.208910      5.719961      7.251786
 H      3.428562      3.757492      4.122250
          10
 STEP:         436
 P      5.014118      5.149266      4.967680
 O      4.864401      4.945131      6.815650
 O      6.498124      4.066104      5.055313
 O      3.451903      4.161279      5.011743
 O      5.073040      4.868338      3.139076
 O      5.045332      6.677211      4.917035
 H      5.177672      5.641474      2.591884
 H      6.471124      3.828668      6.031860
 H      5.221722      5.719363      7.245254
 H      3.437504      3.756626      4.121973
          10
 STEP:         437
 P      5.013202      5.151767      4.970272
 O      4.865595      4.947567      6.815993
 O      6.497102      4.064352      5.058901
 O      3.454135      4.158839      5.010133
 O      5.072172      4.871320      3.132606
 O      5.046158      6.671107      4.916115
 H      5.158041      5.648887      2.590675
 H      6.461899      3.818764      6.034300
 H      5.235274      5.720787      7.238725
 H      3.446440      3.756249      4.121477
          10
 STEP:         438
 P      5.012256      5.154143      4.972860
 O      4.866763      4.949868      6.816276
 O      6.495881      4.062686      5.062606
 O      3.456605      4.156498      5.008486
 O      5.071275      4.874033      3.126237
 O      5.047010      6.665095      4.915225
 H      5.138526      5.658857      2.589861
 H      6.452643      3.809721      6.034427
 H      5.249541      5.724137      7.232204
 H      3.455353      3.756280      4.120586
          10
 STEP:         439
 P      5.011281      5.156367      4.975440
 O      4.867910      4.952054      6.816508
 O      6.494460      4.061107      5.066417
 O      3.459311      4.154263      5.006811
 O      5.070354      4.876484      3.119970
 O      5.047887      6.659220      4.914363
 H      5.119073      5.671254      2.589514
 H      6.443376      3.801542      6.032340
 H      5.264394      5.729117      7.225595
 H      3.464226      3.756642      4.119142
          10
 STEP:         440
 P      5.010277      5.158412      4.978009
 O      4.869046      4.954156      6.816706
 O      6.492839      4.059618      5.070311
 O      3.462252      4.152138      5.005119
 O      5.069417      4.878697      3.113797
 O      5.048790      6.653528      4.913529
 H      5.099619      5.685704      2.589851
 H      6.434112      3.794172      6.028320
 H      5.279618      5.735275      7.218727
 H      3.473042      3.757279      4.117026
          10
 STEP:         441
 P      5.009246      5.160252      4.980563
 O      4.870186      4.956210      6.816887
 O      6.491018      4.058226      5.074254
 O      3.465423      4.150126      5.003415
 O      5.068471      4.880707      3.107704
 O      5.049717      6.648067      4.912721
 H      5.080113      5.701645      2.591190
 H      6.424856      3.787502      6.022821
 H      5.294937      5.742066      7.211396
 H      3.481790      3.758157      4.114168
          10
 STEP:         442
 P      5.008186      5.161863      4.983101
 O      4.871346      4.958255      6.817069
 O      6.489000      4.056942      5.078205
 O      3.468822      4.148228      5.001701
 O      5.067519      4.882559      3.101672
 O      5.050669      6.642879      4.911938
 H      5.060526      5.718389      2.593897
 H      6.415603      3.781369      6.016441
 H      5.310041      5.748916      7.203396
 H      3.490454      3.759268      4.110559
          10
 STEP:         443
 P      5.007100      5.163218      4.985619
 O      4.872543      4.960327      6.817268
 O      6.486788      4.055778      5.082116
 O      3.472445      4.146442      4.999977
 O      5.066565      4.884299      3.095683
 O      5.051645      6.638010      4.911176
 H      5.040861      5.735207      2.598324
 H      6.406331      3.775568      6.009886
 H      5.324623      5.755283      7.194555
 H      3.499022      3.760632      4.106249
          10
 STEP:         444
 P      5.005987      5.164296      4.988116
 O      4.873792      4.962457      6.817496
 O      6.484385      4.054748      5.085938
 O      3.476288      4.144765      4.998238
 O      5.065608      4.885975      3.089721
 O      5.052647      6.633499      4.910436
 H      5.021152      5.751400      2.604768
 H      6.397006      3.769865      6.003902
 H      5.338408      5.760706      7.184755
 H      3.507476      3.762294      4.101346
          10
 STEP:         445
 P      5.004847      5.165074      4.990590
 O      4.875104      4.964670      6.817761
 O      6.481796      4.053868      5.089625
 O      3.480348      4.143193      4.996476
 O      5.064645      4.887627      3.083775
 O      5.053674      6.629384      4.909714
 H      5.001456      5.766350      2.613439
 H      6.387583      3.764029      5.999201
 H      5.351172      5.764834      7.173946
 H      3.515801      3.764317      4.095998
          10
 STEP:         446
 P      5.003681      5.165533      4.993038
 O      4.876487      4.966982      6.818067
 O      6.479027      4.053150      5.093137
 O      3.484618      4.141722      4.994682
 O      5.063673      4.889290      3.077841
 O      5.054728      6.625699      4.909009
 H      4.981848      5.779563      2.624445
 H      6.378020      3.757855      5.996367
 H      5.362762      5.767449      7.162150
 H      3.523976      3.766772      4.090380
          10
 STEP:         447
 P      5.002491      5.165656      4.995460
 O      4.877945      4.969401      6.818413
 O      6.476084      4.052603      5.096449
 O      3.489095      4.140345      4.992846
 O      5.062688      4.890988      3.071920
 O      5.055809      6.622472      4.908318
 H      4.962407      5.790693      2.637789
 H      6.368284      3.751203      5.995770
 H      5.373104      5.768475      7.149458
 H      3.531981      3.769734      4.084676
          10
 STEP:         448
 P      5.001277      5.165428      4.997852
 O      4.879473      4.971926      6.818796
 O      6.472970      4.052231      5.099552
 O      3.493773      4.139059      4.990959
 O      5.061686      4.892736      3.066018
 O      5.056920      6.619727      4.907640
 H      4.943207      5.799556      2.653370
 H      6.358365      3.744020      5.997509
 H      5.382213      5.767983      7.136031
 H      3.539794      3.773270      4.079056
          10
 STEP:         449
 P      5.000040      5.164837      5.000215
 O      4.881063      4.974547      6.819207
 O      6.469689      4.052030      5.102455
 O      3.498649      4.137858      4.989013
 O      5.060665      4.894541      3.060149
 O      5.058059      6.617481      4.906972
 H      4.924308      5.806138      2.670998
 H      6.348284      3.736353      6.001393
 H      5.390193      5.766183      7.122083
 H      3.547395      3.777434      4.073665
          10
 STEP:         450
 P      4.998784      5.163875      5.002546
 O      4.882702      4.977247      6.819636
 O      6.466242      4.051990      5.105183
 O      3.503716      4.136740      4.987003
 O      5.059623      4.896396      3.054330
 O      5.059228      6.615745      4.906311
 H      4.905747      5.810591      2.690402
 H      6.338098      3.728346      6.006979
 H      5.397235      5.763409      7.107876
 H      3.554764      3.782259      4.068609
          10
 STEP:         451
 P      4.997509      5.162538      5.004843
 O      4.884371      4.980003      6.820071
 O      6.462628      4.052096      5.107771
 O      3.508969      4.135702      4.984927
 O      5.058560      4.898288      3.048580
 O      5.060427      6.614523      4.905658
 H      4.887527      5.813220      2.711255
 H      6.327890      3.720215      6.013645
 H      5.403600      5.760102      7.093700
 H      3.561881      3.787757      4.063941
          10
 STEP:         452
 P      4.996220      5.160825      5.007105
 O      4.886048      4.982787      6.820499
 O      6.458849      4.052329      5.110260
 O      3.514402      4.134745      4.982785
 O      5.057478      4.900194      3.042922
 O      5.061654      6.613813      4.905009
 H      4.869620      5.814464      2.733190
 H      6.317766      3.712220      6.020679
 H      5.409607      5.756765      7.079856
 H      3.568733      3.793914      4.059663
          10
 STEP:         453
 P      4.994918      5.158739      5.009331
 O      4.887711      4.985569      6.820908
 O      6.454901      4.052669      5.112693
 O      3.520008      4.133867      4.980583
 O      5.056382      4.902086      3.037378
 O      5.062908      6.613606      4.904365
 H      4.851964      5.814853      2.755831
 H      6.307839      3.704635      6.027368
 H      5.415594      5.753920      7.066632
 H      3.575305      3.800696      4.055723
          10
 STEP:         454
 P      4.993609      5.156286      5.011519
 O      4.889336      4.988324      6.821288
 O      6.450786      4.053099      5.115107
 O      3.525778      4.133070      4.978328
 O      5.055277      4.903935      3.031970
 O      5.064188      6.613885      4.903723
 H      4.834469      5.814955      2.778814
 H      6.298223      3.697713      6.033070
 H      5.421885      5.752045      7.054283
 H      3.581587      3.808049      4.052022
          10
 STEP:         455
 P      4.992295      5.153478      5.013668
 O      4.890907      4.991031      6.821633
 O      6.446503      4.053600      5.117533
 O      3.531703      4.132355      4.976030
 O      5.054169      4.905712      3.026716
 O      5.065492      6.614630      4.903085
 H      4.817033      5.815310      2.801815
 H      6.289019      3.691667      6.037266
 H      5.428735      5.751515      7.043009
 H      3.587572      3.815901      4.048421
          10
 STEP:         456
 P      4.990983      5.150330      5.015777
 O      4.892411      4.993679      6.821940
 O      6.442054      4.054159      5.119990
 O      3.537774      4.131721      4.973700
 O      5.053064      4.907396      3.021630
 O      5.066816      6.615814      4.902449
 H      4.799567      5.816350      2.824567
 H      6.280314      3.686652      6.039596
 H      5.436300      5.752545      7.032944
 H      3.593251      3.824176      4.044757
          10
 STEP:         457
 P      4.989678      5.146860      5.017845
 O      4.893846      4.996268      6.822210
 O      6.437443      4.054766      5.122489
 O      3.543980      4.131169      4.971350
 O      5.051963      4.908976      3.016722
 O      5.068158      6.617405      4.901816
 H      4.782012      5.818342      2.846865
 H      6.272168      3.682754      6.039870
 H      5.444599      5.755161      7.024147
 H      3.598621      3.832795      4.040859
          10
 STEP:         458
 P      4.988385      5.143090      5.019871
 O      4.895216      4.998810      6.822448
 O      6.432675      4.055414      5.125030
 O      3.550307      4.130697      4.968991
 O      5.050867      4.910454      3.011999
 O      5.069516      6.619367      4.901187
 H      4.764362      5.821340      2.868561
 H      6.264620      3.679984      6.038081
 H      5.453515      5.759198      7.016613
 H      3.603676      3.841681      4.036566
          10
 STEP:         459
 P      4.987111      5.139044      5.021856
 O      4.896534      5.001327      6.822663
 O      6.427759      4.056101      5.127600
 O      3.556745      4.130301      4.966631
 O      5.049768      4.911845      3.007464
 O      5.070884      6.621662      4.900562
 H      4.746681      5.825184      2.889553
 H      6.257679      3.678274      6.034405
 H      5.462807      5.764328      7.010280
 H      3.608413      3.850774      4.031748
          10
 STEP:         460
 P      4.985863      5.134749      5.023797
 O      4.897818      5.003846      6.822864
 O      6.422705      4.056830      5.130177
 O      3.563279      4.129976      4.964276
 O      5.048659      4.913175      3.003117
 O      5.072261      6.624248      4.899942
 H      4.729099      5.829530      2.909760
 H      6.251325      3.677475      6.029188
 H      5.472145      5.770113      7.005052
 H      3.612828      3.860027      4.026316
          10
 STEP:         461
 P      4.984648      5.130234      5.025695
 O      4.899088      5.006397      6.823061
 O      6.417524      4.057606      5.132730
 O      3.569895      4.129714      4.961930
 O      5.047524      4.914479      2.998961
 O      5.073643      6.627081      4.899329
 H      4.711803      5.833913      2.929103
 H      6.245513      3.677370      6.022933
 H      5.481155      5.776067      7.000810
 H      3.616918      3.869411      4.020240
          10
 STEP:         462
 P      4.983475      5.125531      5.027550
 O      4.900366      5.009008      6.823265
 O      6.412229      4.058439      5.135219
 O      3.576580      4.129507      4.959591
 O      5.046348      4.915791      2.994996
 O      5.075025      6.630117      4.898724
 H      4.695015      5.837817      2.947497
 H      6.240171      3.677679      6.016266
 H      5.489461      5.781712      6.997435
 H      3.620684      3.878918      4.013546
          10
 STEP:         463
 P      4.982349      5.120672      5.029360
 O      4.901668      5.011704      6.823486
 O      6.406836      4.059339      5.137599
 O      3.583319      4.129343      4.957253
 O      5.045115      4.917146      2.991227
 O      5.076405      6.633311      4.898129
 H      4.678968      5.840742      2.964839
 H      6.235211      3.678083      6.009890
 H      5.496727      5.786629      6.994814
 H      3.624126      3.888554      4.006324
          10
 STEP:         464
 P      4.981280      5.115689      5.031126
 O      4.903008      5.014504      6.823730
 O      6.401361      4.060319      5.139825
 O      3.590094      4.129211      4.954911
 O      5.043809      4.918575      2.987656
 O      5.077777      6.636619      4.897545
 H      4.663885      5.842265      2.981016
 H      6.230542      3.678253      6.004518
 H      5.502679      5.790490      6.992849
 H      3.627251      3.898339      3.998707
          10
 STEP:         465
 P      4.980276      5.110617      5.032848
 O      4.904394      5.017417      6.824004
 O      6.395818      4.061387      5.141856
 O      3.596890      4.129096      4.952553
 O      5.042416      4.920098      2.984287
 O      5.079138      6.639996      4.896973
 H      4.649954      5.842075      2.995903
 H      6.226077      3.677891      6.000786
 H      5.507134      5.793086      6.991465
 H      3.630069      3.908298      3.990870
          10
 STEP:         466
 P      4.979345      5.105490      5.034525
 O      4.905827      5.020445      6.824313
 O      6.390221      4.062548      5.143663
 O      3.603688      4.128985      4.950169
 O      5.040927      4.921728      2.981126
 O      5.080483      6.643397      4.896417
 H      4.637316      5.840001      3.009376
 H      6.221759      3.676766      5.999170
 H      5.510005      5.794338      6.990612
 H      3.632595      3.918457      3.983001
          10
 STEP:         467
 P      4.978494      5.100340      5.036158
 O      4.907302      5.023583      6.824661
 O      6.384583      4.063798      5.145228
 O      3.610472      4.128864      4.947747
 O      5.039335      4.923469      2.978175
 O      5.081809      6.646782      4.895876
 H      4.626051      5.836026      3.021315
 H      6.217567      3.674759      5.999911
 H      5.511309      5.794298      6.990264
 H      3.634852      3.928836      3.975295
          10
 STEP:         468
 P      4.977733      5.095203      5.037747
 O      4.908808      5.026815      6.825048
 O      6.378913      4.065128      5.146552
 O      3.617220      4.128719      4.945277
 O      5.037638      4.925313      2.975438
 O      5.083111      6.650110      4.895352
 H      4.616170      5.830285      3.031618
 H      6.213525      3.671878      6.002971
 H      5.511172      5.793155      6.990423
 H      3.636864      3.939447      3.967928
          10
 STEP:         469
 P      4.977069      5.090111      5.039292
 O      4.910326      5.030116      6.825475
 O      6.373219      4.066517      5.147655
 O      3.623913      4.128536      4.942751
 O      5.035839      4.927243      2.972916
 O      5.084386      6.653341      4.894846
 H      4.607611      5.823070      3.040202
 H      6.209700      3.668264      6.008046
 H      5.509814      5.791217      6.991114
 H      3.638658      3.950290      3.961051
          10
 STEP:         470
 P      4.976510      5.085097      5.040795
 O      4.911833      5.033458      6.825941
 O      6.367508      4.067941      5.148565
 O      3.630528      4.128303      4.940162
 O      5.033945      4.929233      2.970609
 O      5.085629      6.656440      4.894359
 H      4.600237      5.814808      3.047009
 H      6.206187      3.664164      6.014615
 H      5.507541      5.788898      6.992383
 H      3.640265      3.961351      3.954773
          10
 STEP:         471
 P      4.976065      5.080192      5.042256
 O      4.913302      5.036805      6.826443
 O      6.361789      4.069367      5.149324
 O      3.637044      4.128006      4.937507
 O      5.031968      4.931250      2.968514
 O      5.086838      6.659373      4.893892
 H      4.593845      5.806048      3.052015
 H      6.203098      3.659899      6.022020
 H      5.504718      5.786683      6.994287
 H      3.641714      3.972599      3.949160
          10
 STEP:         472
 P      4.975740      5.075429      5.043677
 O      4.914704      5.040119      6.826979
 O      6.356068      4.070763      5.149974
 O      3.643436      4.127634      4.934784
 O      5.029925      4.933255      2.966628
 O      5.088009      6.662109      4.893446
 H      4.588176      5.797423      3.055223
 H      6.200541      3.655819      6.029555
 H      5.501734      5.785089      6.996890
 H      3.643032      3.983993      3.944228
          10
 STEP:         473
 P      4.975543      5.070837      5.045059
 O      4.916013      5.043366      6.827545
 O      6.350357      4.072098      5.150554
 O      3.649682      4.127175      4.931997
 O      5.027833      4.935205      2.964945
 O      5.089140      6.664619      4.893021
 H      4.582937      5.789604      3.056666
 H      6.198607      3.652266      6.036545
 H      5.498961      5.784607      7.000248
 H      3.644242      3.995478      3.939945
          10
 STEP:         474
 P      4.975479      5.066445      5.046404
 O      4.917204      5.046514      6.828142
 O      6.344669      4.073340      5.151100
 O      3.655760      4.126617      4.929150
 O      5.025712      4.937059      2.963460
 O      5.090229      6.666879      4.892617
 H      4.577834      5.783240      3.056396
 H      6.197364      3.649539      6.042407
 H      5.496702      5.785642      7.004389
 H      3.645364      4.006991      3.936234
          10
 STEP:         475
 P      4.975553      5.062283      5.047713
 O      4.918262      5.049542      6.828768
 O      6.339017      4.074462      5.151637
 O      3.661645      4.125951      4.926250
 O      5.023577      4.938783      2.962165
 O      5.091274      6.668866      4.892235
 H      4.572607      5.778882      3.054479
 H      6.196855      3.647874      6.046693
 H      5.495147      5.788457      7.009309
 H      3.646415      4.018463      3.932981
          10
 STEP:         476
 P      4.975772      5.058377      5.048986
 O      4.919179      5.052439      6.829427
 O      6.333420      4.075445      5.152183
 O      3.667317      4.125165      4.923307
 O      5.021442      4.940350      2.961055
 O      5.092275      6.670563      4.891876
 H      4.567079      5.776917      3.050981
 H      6.197092      3.647428      6.049113
 H      5.494340      5.793129      7.014949
 H      3.647405      4.029824      3.930045
          10
 STEP:         477
 P      4.976136      5.054753      5.050225
 O      4.919960      5.055206      6.830125
 O      6.327898      4.076269      5.152743
 O      3.672753      4.124250      4.920330
 O      5.019313      4.941747      2.960126
 O      5.093231      6.671952      4.891541
 H      4.561180      5.777511      3.045966
 H      6.198063      3.648269      6.049550
 H      5.494175      5.799542      7.021198
 H      3.648342      4.041005      3.927270
          10
 STEP:         478
 P      4.976648      5.051436      5.051430
 O      4.920614      5.057856      6.830872
 O      6.322471      4.076926      5.153312
 O      3.677936      4.123196      4.917330
 O      5.017186      4.942978      2.959372
 O      5.094141      6.673021      4.891229
 H      4.554971      5.780585      3.039486
 H      6.199732      3.650379      6.048067
 H      5.494412      5.807400      7.027893
 H      3.649232      4.051942      3.924496
          10
 STEP:         479
 P      4.977309      5.048449      5.052599
 O      4.921160      5.060410      6.831678
 O      6.317163      4.077408      5.153874
 O      3.682847      4.121995      4.914317
 O      5.015054      4.944059      2.958792
 O      5.095006      6.673757      4.890942
 H      4.548638      5.785827      3.031591
 H      6.202047      3.653644      6.044900
 H      5.494713      5.816279      7.034833
 H      3.650082      4.062578      3.921575
          10
 STEP:         480
 P      4.978117      5.045811      5.053734
 O      4.921619      5.062895      6.832556
 O      6.311997      4.077717      5.154402
 O      3.687470      4.120640      4.911298
 O      5.012901      4.945017      2.958383
 O      5.095826      6.674154      4.890682
 H      4.542468      5.792738      3.022332
 H      6.204940      3.657872      6.040452
 H      5.494692      5.825681      7.041793
 H      3.650899      4.072865      3.918385
          10
 STEP:         481
 P      4.979069      5.043544      5.054832
 O      4.922013      5.065335      6.833517
 O      6.306994      4.077856      5.154863
 O      3.691791      4.119125      4.908280
 O      5.010707      4.945887      2.958141
 O      5.096601      6.674204      4.890448
 H      4.536808      5.800703      3.011771
 H      6.208336      3.662797      6.035272
 H      5.493965      5.835100      7.048543
 H      3.651695      4.082764      3.914840
          10
 STEP:         482
 P      4.980160      5.041662      5.055893
 O      4.922361      5.067756      6.834573
 O      6.302178      4.077834      5.155214
 O      3.695800      4.117445      4.905267
 O      5.008453      4.946706      2.958062
 O      5.097333      6.673902      4.890243
 H      4.532025      5.809062      2.999992
 H      6.212159      3.668100      6.030017
 H      5.492189      5.844071      7.054869
 H      3.652485      4.092244      3.910894
          10
 STEP:         483
 P      4.981385      5.040181      5.056916
 O      4.922680      5.070176      6.835733
 O      6.297569      4.077662      5.155412
 O      3.699486      4.115596      4.902259
 O      5.006119      4.947510      2.958139
 O      5.098021      6.673247      4.890066
 H      4.528467      5.817178      2.987097
 H      6.216336      3.673444      6.025396
 H      5.489092      5.852217      7.060587
 H      3.653292      4.101283      3.906551
          10
 STEP:         484
 P      4.982736      5.039112      5.057899
 O      4.922980      5.072607      6.837003
 O      6.293185      4.077350      5.155416
 O      3.702844      4.113578      4.899257
 O      5.003690      4.948329      2.958365
 O      5.098667      6.672238      4.889921
 H      4.526430      5.824492      2.973213
 H      6.220806      3.678505      6.022094
 H      5.484493      5.859272      7.065553
 H      3.654143      4.109864      3.901858
          10
 STEP:         485
 P      4.984204      5.038464      5.058842
 O      4.923266      5.075053      6.838387
 O      6.289044      4.076905      5.155189
 O      3.705868      4.111390      4.896256
 O      5.001154      4.949188      2.958731
 O      5.099273      6.670874      4.889807
 H      4.526138      5.830557      2.958480
 H      6.225525      3.683024      6.020685
 H      5.478313      5.865106      7.069673
 H      3.655070      4.117975      3.896901
          10
 STEP:         486
 P      4.985779      5.038244      5.059742
 O      4.923539      5.077511      6.839885
 O      6.285163      4.076330      5.154712
 O      3.708557      4.109035      4.893252
 O      4.998505      4.950100      2.959227
 O      5.099839      6.669160      4.889727
 H      4.527733      5.835070      2.943053
 H      6.230463      3.686840      6.021542
 H      5.470575      5.869728      7.072907
 H      3.656108      4.125604      3.891798
          10
 STEP:         487
 P      4.987449      5.038453      5.060601
 O      4.923791      5.079967      6.841494
 O      6.281555      4.075619      5.153979
 O      3.710910      4.106517      4.890240
 O      4.995742      4.951072      2.959841
 O      5.100368      6.667099      4.889681
 H      4.531266      5.837879      2.927087
 H      6.235607      3.689924      6.024773
 H      5.461402      5.873289      7.075267
 H      3.657295      4.132742      3.886685
          10
 STEP:         488
 P      4.989202      5.039093      5.061417
 O      4.924012      5.082402      6.843207
 O      6.278233      4.074760      5.153002
 O      3.712930      4.103842      4.887214
 O      4.992871      4.952099      2.960564
 O      5.100862      6.664698      4.889673
 H      4.536696      5.838995      2.910733
 H      6.240951      3.692378      6.030200
 H      5.451005      5.876077      7.076822
 H      3.658666      4.139380      3.881701
          10
 STEP:         489
 P      4.991026      5.040160      5.062191
 O      4.924186      5.084788      6.845014
 O      6.275209      4.073736      5.151808
 O      3.714622      4.101018      4.884169
 O      4.989902      4.953166      2.961385
 O      5.101325      6.661965      4.889704
 H      4.543898      5.838588      2.894125
 H      6.246486      3.694423      6.037389
 H      5.439668      5.878498      7.077683
 H      3.660255      4.145505      3.876984
          10
 STEP:         490
 P      4.992907      5.041648      5.062922
 O      4.924294      5.087094      6.846905
 O      6.272492      4.072524      5.150438
 O      3.715994      4.098056      4.881102
 O      4.986850      4.954248      2.962294
 O      5.101758      6.658909      4.889775
 H      4.552673      5.836982      2.877378
 H      6.252194      3.696356      6.045718
 H      5.427721      5.881046      7.077996
 H      3.662086      4.151107      3.872653
          10
 STEP:         491
 P      4.994832      5.043548      5.063610
 O      4.924318      5.089286      6.848866
 O      6.270091      4.071104      5.148936
 O      3.717056      4.094966      4.878009
 O      4.983736      4.955314      2.963286
 O      5.102165      6.655545      4.889888
 H      4.562760      5.834629      2.860579
 H      6.258046      3.698508      6.054464
 H      5.415507      5.884257      7.077927
 H      3.664178      4.156172      3.868799
          10
 STEP:         492
 P      4.996788      5.045847      5.064256
 O      4.924241      5.091331      6.850886
 O      6.268014      4.069454      5.147348
 O      3.717819      4.091761      4.874892
 O      4.980580      4.956326      2.964353
 O      5.102549      6.651887      4.890045
 H      4.573860      5.832079      2.843779
 H      6.263999      3.701204      6.062899
 H      5.403344      5.888650      7.077639
 H      3.666539      4.160686      3.865485
          10
 STEP:         493
 P      4.998761      5.048532      5.064860
 O      4.924050      5.093203      6.852954
 O      6.266267      4.067558      5.145716
 O      3.718297      4.088454      4.871754
 O      4.977405      4.957244      2.965494
 O      5.102913      6.647954      4.890248
 H      4.585670      5.829927      2.827004
 H      6.270001      3.704724      6.070358
 H      5.391479      5.894657      7.077270
 H      3.669167      4.164637      3.862733
          10
 STEP:         494
 P      5.000739      5.051583      5.065422
 O      4.923739      5.094884      6.855062
 O      6.264854      4.065407      5.144074
 O      3.718507      4.085060      4.868599
 O      4.974233      4.958027      2.966706
 O      5.103261      6.643767      4.890496
 H      4.597908      5.828743      2.810252
 H      6.276000      3.709285      6.076298
 H      5.380059      5.902556      7.076913
 H      3.672048      4.168014      3.860530
          10
 STEP:         495
 P      5.002709      5.054979      5.065942
 O      4.923311      5.096371      6.857204
 O      6.263777      4.062997      5.142448
 O      3.718464      4.081595      4.865438
 O      4.971080      4.958645      2.967988
 O      5.103596      6.639351      4.890792
 H      4.610357      5.828996      2.793517
 H      6.281943      3.715026      6.080331
 H      5.369106      5.912419      7.076606
 H      3.675157      4.170806      3.858820
          10
 STEP:         496
 P      5.004659      5.058698      5.066421
 O      4.922774      5.097674      6.859380
 O      6.263035      4.060328      5.140851
 O      3.718187      4.078073      4.862279
 O      4.967959      4.959075      2.969337
 O      5.103923      6.634733      4.891135
 H      4.622882      5.830980      2.776803
 H      6.287789      3.722005      6.082250
 H      5.358522      5.924099      7.076322
 H      3.678462      4.173009      3.857518
          10
 STEP:         497
 P      5.006578      5.062714      5.066858
 O      4.922145      5.098814      6.861592
 O      6.262623      4.057412      5.139288
 O      3.717696      4.074511      4.859135
 O      4.964875      4.959311      2.970749
 O      5.104246      6.629946      4.891524
 H      4.635450      5.834762      2.760148
 H      6.293512      3.730194      6.082034
 H      5.348104      5.937240      7.075986
 H      3.681920      4.174619      3.856507
          10
 STEP:         498
 P      5.008456      5.066996      5.067254
 O      4.921444      5.099825      6.863843
 O      6.262535      4.054262      5.137750
 O      3.717010      4.070923      4.856020
 O      4.961828      4.959362      2.972216
 O      5.104569      6.625024      4.891961
 H      4.648119      5.840163      2.743641
 H      6.299105      3.739494      6.079851
 H      5.337587      5.951331      7.075487
 H      3.685484      4.175638      3.855649
          10
 STEP:         499
 P      5.010284      5.071514      5.067609
 O      4.920693      5.100745      6.866138
 O      6.262759      4.050899      5.136218
 O      3.716149      4.067324      4.852948
 O      4.958813      4.959251      2.973728
 O      5.104897      6.620006      4.892442
 H      4.661017      5.846790      2.727424
 H      6.304579      3.749734      6.076052
 H      5.326684      5.965769      7.074699
 H      3.689105      4.176070      3.854797
          10
 STEP:         500
 P      5.012051      5.076233      5.067922
 O      4.919912      5.101613      6.868480
 O      6.263284      4.047348      5.134665
 O      3.715133      4.063730      4.849934
 O      4.955824      4.959010      2.975270
 O      5.105236      6.614932      4.892966
 H      4.674309      5.854088      2.711694
 H      6.309971      3.760694      6.071153
 H      5.315121      5.979934      7.073503
 H      3.692731      4.175923      3.853807
          10
 STEP:         501
 P      5.013749      5.081117      5.068193
 O      4.919120      5.102467      6.870872
 O      6.264093      4.043637      5.133055
 O      3.713983      4.060155      4.846990
 O      4.952853      4.958680      2.976825
 O      5.105591      6.609849      4.893531
 H      4.688160      5.861422      2.696679
 H      6.315334      3.772119      6.065797
 H      5.302668      5.993245      7.071807
 H      3.696314      4.175209      3.852546
          10
 STEP:         502
 P      5.015372      5.086126      5.068424
 O      4.918331      5.103337      6.873311
 O      6.265169      4.039795      5.131347
 O      3.712717      4.056612      4.844129
 O      4.949892      4.958298      2.978374
 O      5.105968      6.604803      4.894133
 H      4.702713      5.868151      2.682619
 H      6.320743      3.783743      6.060706
 H      5.289155      6.005217      7.069548
 H      3.699808      4.173939      3.850910
          10
 STEP:         503
 P      5.016912      5.091221      5.068613
 O      4.917555      5.104248      6.875795
 O      6.266492      4.035853      5.129501
 O      3.711354      4.053115      4.841359
 O      4.946940      4.957902      2.979902
 O      5.106373      6.599845      4.894769
 H      4.718067      5.873698      2.669747
 H      6.326277      3.795320      6.056598
 H      5.274485      6.015489      7.066710
 H      3.703174      4.172127      3.848830
          10
 STEP:         504
 P      5.018363      5.096356      5.068762
 O      4.916799      5.105213      6.878317
 O      6.268043      4.031837      5.127484
 O      3.709911      4.049677      4.838687
 O      4.943994      4.957520      2.981394
 O      5.106812      6.595027      4.895435
 H      4.734268      5.877595      2.658261
 H      6.332019      3.806650      6.054103
 H      5.258629      6.023847      7.063318
 H      3.706378      4.169788      3.846278
          10
 STEP:         505
 P      5.019720      5.101489      5.068870
 O      4.916063      5.106239      6.880867
 O      6.269802      4.027773      5.125274
 O      3.708404      4.046312      4.836116
 O      4.941058      4.957172      2.982836
 O      5.107291      6.590403      4.896126
 H      4.751313      5.879521      2.648312
 H      6.338041      3.817598      6.053659
 H      5.241629      6.030240      7.059439
 H      3.709392      4.166937      3.843274
          10
 STEP:         506
 P      5.020977      5.106572      5.068937
 O      4.915346      5.107319      6.883434
 O      6.271750      4.023679      5.122864
 O      3.706848      4.043032      4.833648
 O      4.938135      4.956869      2.984220
 O      5.107816      6.586027      4.896837
 H      4.769150      5.879319      2.639993
 H      6.344394      3.828109      6.055444
 H      5.223583      6.034779      7.055182
 H      3.712195      4.163587      3.839885
          10
 STEP:         507
 P      5.022130      5.111561      5.068965
 O      4.914643      5.108441      6.886004
 O      6.273871      4.019570      5.120267
 O      3.705258      4.039850      4.831281
 O      4.935234      4.956611      2.985544
 O      5.108391      6.581953      4.897565
 H      4.787692      5.877006      2.633324
 H      6.351101      3.838200      6.059341
 H      5.204637      6.037732      7.050685
 H      3.714770      4.159753      3.836214
          10
 STEP:         508
 P      5.023176      5.116407      5.068952
 O      4.913947      5.109582      6.888562
 O      6.276149      4.015460      5.117515
 O      3.703647      4.036777      4.829010
 O      4.932362      4.956388      2.986808
 O      5.109021      6.578236      4.898305
 H      4.806822      5.872772      2.628254
 H      6.358156      3.847942      6.064953
 H      5.184970      6.039506      7.046113
 H      3.717107      4.155453      3.832398
          10
 STEP:         509
 P      5.024112      5.121064      5.068900
 O      4.913248      5.110712      6.891092
 O      6.278570      4.011358      5.114651
 O      3.702025      4.033826      4.826833
 O      4.929529      4.956178      2.988019
 O      5.109709      6.574929      4.899053
 H      4.826414      5.866971      2.624657
 H      6.365524      3.857436      6.071668
 H      5.164778      6.040617      7.041644
 H      3.719194      4.150704      3.828593
          10
 STEP:         510
 P      5.024936      5.125489      5.068807
 O      4.912539      5.111799      6.893577
 O      6.281124      4.007273      5.111726
 O      3.700404      4.031008      4.824744
 O      4.926745      4.955952      2.989186
 O      5.110458      6.572084      4.899807
 H      4.846341      5.860098      2.622339
 H      6.373149      3.866787      6.078751
 H      5.144251      6.041643      7.037459
 H      3.721026      4.145527      3.824963
          10
 STEP:         511
 P      5.025646      5.129639      5.068674
 O      4.911813      5.112808      6.896003
 O      6.283798      4.003216      5.108796
 O      3.698792      4.028332      4.822740
 O      4.924018      4.955674      2.990324
 O      5.111272      6.569754      4.900561
 H      4.866490      5.852755      2.621053
 H      6.380966      3.876085      6.085436
 H      5.123558      6.043163      7.033723
 H      3.722595      4.139945      3.821667
          10
 STEP:         512
 P      5.026241      5.133472      5.068500
 O      4.911065      5.113711      6.898354
 O      6.286581      3.999200      5.105910
 O      3.697199      4.025807      4.820815
 O      4.921353      4.955307      2.991450
 O      5.112153      6.567983      4.901314
 H      4.886777      5.845599      2.620515
 H      6.388909      3.885388      6.091010
 H      5.102828      6.045681      7.030578
 H      3.723893      4.133984      3.818846
          10
 STEP:         513
 P      5.026722      5.136954      5.068284
 O      4.910293      5.114488      6.900620
 O      6.289463      3.995236      5.103115
 O      3.695632      4.023441      4.818970
 O      4.918757      4.954814      2.992580
 O      5.113102      6.566814      4.902061
 H      4.907149      5.839265      2.620441
 H      6.396921      3.894722      6.094872
 H      5.082138      6.049556      7.028127
 H      3.724911      4.127674      3.816613
          10
 STEP:         514
 P      5.027087      5.140053      5.068024
 O      4.909498      5.115130      6.902791
 O      6.292431      3.991342      5.100444
 O      3.694098      4.021240      4.817205
 O      4.916230      4.954164      2.993731
 O      5.114123      6.566282      4.902801
 H      4.927590      5.834291      2.620576
 H      6.404959      3.904074      6.096573
 H      5.061513      6.054944      7.026429
 H      3.725641      4.121048      3.815046
          10
 STEP:         515
 P      5.027339      5.142742      5.067720
 O      4.908684      5.115642      6.904859
 O      6.295474      3.987532      5.097922
 O      3.692603      4.019208      4.815524
 O      4.913773      4.953339      2.994912
 O      5.115215      6.566417      4.903532
 H      4.948110      5.831038      2.620738
 H      6.413004      3.913402      6.095844
 H      5.040936      6.061765      7.025498
 H      3.726070      4.114141      3.814179
          10
 STEP:         516
 P      5.027477      5.144999      5.067370
 O      4.907858      5.116044      6.906820
 O      6.298580      3.983824      5.095563
 O      3.691151      4.017350      4.813932
 O      4.911386      4.952334      2.996131
 O      5.116382      6.567240      4.904251
 H      4.968731      5.829630      2.620837
 H      6.421062      3.922638      6.092605
 H      5.020362      6.069717      7.025303
 H      3.726186      4.106989      3.813998
          10
 STEP:         517
 P      5.027504      5.146810      5.066970
 O      4.907023      5.116365      6.908672
 O      6.301737      3.980233      5.093368
 O      3.689746      4.015666      4.812438
 O      4.909070      4.951164      2.997385
 O      5.117623      6.568762      4.904959
 H      4.989466      5.829933      2.620894
 H      6.429167      3.931695      6.086969
 H      4.999739      6.078317      7.025780
 H      3.725979      4.099631      3.814445
          10
 STEP:         518
 P      5.027420      5.148165      5.066518
 O      4.906186      5.116641      6.910412
 O      6.304933      3.976773      5.091324
 O      3.688393      4.014159      4.811054
 O      4.906828      4.949855      2.998668
 O      5.118939      6.570986      4.905655
 H      5.010301      5.831581      2.621027
 H      6.437382      3.940477      6.079237
 H      4.979024      6.086972      7.026841
 H      3.725437      4.092105      3.815417
          10
 STEP:         519
 P      5.027228      5.149062      5.066012
 O      4.905348      5.116911      6.912038
 O      6.308157      3.973454      5.089407
 O      3.687094      4.012827      4.809794
 O      4.904664      4.948445      2.999969
 O      5.120329      6.573906      4.906340
 H      5.031187      5.834031      2.621429
 H      6.445800      3.948887      6.069885
 H      4.958198      6.095049      7.028384
 H      3.724552      4.084450      3.816772
          10
 STEP:         520
 P      5.026931      5.149504      5.065447
 O      4.904510      5.117210      6.913550
 O      6.311396      3.970286      5.087582
 O      3.685851      4.011669      4.808672
 O      4.902586      4.946978      3.001273
 O      5.121793      6.577507      4.907016
 H      5.052033      5.836647      2.622333
 H      6.454541      3.956837      6.059536
 H      4.937265      6.101950      7.030303
 H      3.723321      4.076702      3.818344
          10
 STEP:         521
 P      5.026531      5.149499      5.064820
 O      4.903670      5.117569      6.914945
 O      6.314634      3.967279      5.085809
 O      3.684665      4.010683      4.807704
 O      4.900605      4.945500      3.002569
 O      5.123327      6.581763      4.907685
 H      5.072718      5.838779      2.623975
 H      6.463747      3.964254      6.048920
 H      4.916260      6.107161      7.032498
 H      3.721742      4.068899      3.819953
          10
 STEP:         522
 P      5.026030      5.149061      5.064126
 O      4.902827      5.118008      6.916221
 O      6.317851      3.964442      5.084043
 O      3.683538      4.009866      4.806906
 O      4.898731      4.944051      3.003843
 O      5.124929      6.586642      4.908350
 H      5.093098      5.839832      2.626568
 H      6.473570      3.971084      6.038806
 H      4.895238      6.110298      7.034878
 H      3.719821      4.061073      3.821422
          10
 STEP:         523
 P      5.025433      5.148209      5.063362
 O      4.901977      5.118541      6.917375
 O      6.321030      3.961781      5.082243
 O      3.682470      4.009217      4.806291
 O      4.896975      4.942667      3.005089
 O      5.126594      6.592104      4.909015
 H      5.113029      5.839322      2.630272
 H      6.484160      3.977300      6.029923
 H      4.874269      6.111128      7.037367
 H      3.717565      4.053260      3.822596
          10
 STEP:         524
 P      5.024743      5.146965      5.062522
 O      4.901118      5.119168      6.918403
 O      6.324153      3.959302      5.080375
 O      3.681461      4.008731      4.805872
 O      4.895347      4.941372      3.006301
 O      5.128319      6.598101      4.909683
 H      5.132376      5.836906      2.635189
 H      6.495647      3.982898      6.022868
 H      4.853426      6.109586      7.039910
 H      3.714988      4.045491      3.823359
          10
 STEP:         525
 P      5.023965      5.145353      5.061605
 O      4.900245      5.119878      6.919299
 O      6.327205      3.957009      5.078420
 O      3.680509      4.008405      4.805656
 O      4.893855      4.940184      3.007482
 O      5.130097      6.604580      4.910360
 H      5.151034      5.832406      2.641346
 H      6.508117      3.987892      6.018016
 H      4.832778      6.105777      7.042470
 H      3.712109      4.037797      3.823647
          10
 STEP:         526
 P      5.023104      5.143403      5.060605
 O      4.899358      5.120652      6.920058
 O      6.330175      3.954906      5.076374
 O      3.679614      4.008237      4.805648
 O      4.892505      4.939106      3.008637
 O      5.131924      6.611484      4.911050
 H      5.168937      5.825814      2.648701
 H      6.521599      3.992307      6.015463
 H      4.812377      6.099971      7.045032
 H      3.708950      4.030210      3.823458
          10
 STEP:         527
 P      5.022165      5.141142      5.059520
 O      4.898455      5.121460      6.920672
 O      6.333059      3.952994      5.074251
 O      3.678773      4.008222      4.805847
 O      4.891297      4.938134      3.009774
 O      5.133794      6.618752      4.911756
 H      5.186072      5.817293      2.657140
 H      6.536048      3.996172      6.015010
 H      4.792251      6.092590      7.047600
 H      3.705537      4.022760      3.822855
          10
 STEP:         528
 P      5.021153      5.138603      5.058348
 O      4.897537      5.122266      6.921135
 O      6.335853      3.951278      5.072080
 O      3.677985      4.008355      4.806250
 O      4.890230      4.937250      3.010910
 O      5.135700      6.626320      4.912483
 H      5.202488      5.807167      2.666484
 H      6.551346      3.999515      6.016199
 H      4.772399      6.084175      7.050196
 H      3.701899      4.015481      3.821958
          10
 STEP:         529
 P      5.020075      5.135818      5.057086
 O      4.896608      5.123026      6.921438
 O      6.338562      3.949757      5.069902
 O      3.677246      4.008632      4.806849
 O      4.889299      4.936429      3.012062
 O      5.137637      6.634125      4.913234
 H      5.218297      5.795899      2.676500
 H      6.567311      4.002357      6.018383
 H      4.752788      6.075345      7.052855
 H      3.698069      4.008407      3.820936
          10
 STEP:         530
 P      5.018936      5.132818      5.055734
 O      4.895673      5.123697      6.921574
 O      6.341192      3.948436      5.067762
 O      3.676554      4.009048      4.807635
 O      4.888494      4.935641      3.013249
 O      5.139598      6.642102      4.914013
 H      5.233674      5.784062      2.686915
 H      6.583716      4.004717      6.020823
 H      4.733356      6.066742      7.055615
 H      3.694079      4.001574      3.819988
          10
 STEP:         531
 P      5.017744      5.129636      5.054291
 O      4.894737      5.124240      6.921535
 O      6.343751      3.947315      5.065706
 O      3.675904      4.009596      4.808596
 O      4.887801      4.934849      3.014493
 O      5.141578      6.650189      4.914821
 H      5.248841      5.772283      2.697439
 H      6.600306      4.006615      6.022779
 H      4.714023      6.058954      7.058512
 H      3.689963      3.995017      3.819326
          10
 STEP:         532
 P      5.016505      5.126305      5.052758
 O      4.893807      5.124620      6.921314
 O      6.346246      3.946395      5.063773
 O      3.675295      4.010270      4.809724
 O      4.887206      4.934018      3.015814
 O      5.143569      6.658324      4.915660
 H      5.264052      5.761186      2.707791
 H      6.616826      4.008068      6.023579
 H      4.694710      6.052447      7.061560
 H      3.685754      3.988769      3.819151
          10
 STEP:         533
 P      5.015224      5.122856      5.051134
 O      4.892886      5.124818      6.920909
 O      6.348687      3.945676      5.061996
 O      3.674720      4.011064      4.811008
 O      4.886696      4.933119      3.017231
 O      5.145567      6.666450      4.916532
 H      5.279548      5.751308      2.717726
 H      6.633037      4.009103      6.022679
 H      4.675356      6.047497      7.064749
 H      3.681480      3.982864      3.819638
          10
 STEP:         534
 P      5.013910      5.119319      5.049422
 O      4.891978      5.124826      6.920317
 O      6.351078      3.945156      5.060396
 O      3.674175      4.011971      4.812440
 O      4.886259      4.932130      3.018759
 O      5.147565      6.674511      4.917438
 H      5.295524      5.743032      2.727065
 H      6.648734      4.009750      6.019694
 H      4.655944      6.044152      7.068031
 H      3.677170      3.977326      3.820916
          10
 STEP:         535
 P      5.012568      5.115725      5.047624
 O      4.891082      5.124653      6.919540
 O      6.353423      3.944835      5.058985
 O      3.673655      4.012983      4.814017
 O      4.885889      4.931046      3.020405
 O      5.149556      6.682455      4.918377
 H      5.312087      5.736526      2.735712
 H      6.663758      4.010051      6.014420
 H      4.636512      6.042231      7.071319
 H      3.672843      3.972176      3.823062
          10
 STEP:         536
 P      5.011205      5.112103      5.045741
 O      4.890191      5.124317      6.918582
 O      6.355722      3.944708      5.057761
 O      3.673156      4.014093      4.815736
 O      4.885588      4.929872      3.022173
 O      5.151536      6.690234      4.919349
 H      5.329225      5.731722      2.743659
 H      6.678011      4.010057      6.006840
 H      4.617159      6.041358      7.074492
 H      3.668517      3.967424      3.826087
          10
 STEP:         537
 P      5.009828      5.108479      5.043777
 O      4.889298      5.123849      6.917449
 O      6.357971      3.944770      5.056710
 O      3.672671      4.015295      4.817601
 O      4.885366      4.928632      3.024061
 O      5.153500      6.697805      4.920354
 H      5.346804      5.728333      2.750976
 H      6.691456      4.009830      5.997128
 H      4.598039      6.041024      7.077403
 H      3.664201      3.963072      3.829940
          10
 STEP:         538
 P      5.008443      5.104880      5.041734
 O      4.888392      5.123279      6.916148
 O      6.360164      3.945018      5.055808
 O      3.672197      4.016579      4.819616
 O      4.885239      4.927355      3.026065
 O      5.155443      6.705125      4.921390
 H      5.364580      5.725905      2.757793
 H      6.704132      4.009443      5.985637
 H      4.579343      6.040661      7.079896
 H      3.659897      3.959113      3.834506
          10
 STEP:         539
 P      5.007056      5.101329      5.039616
 O      4.887460      5.122640      6.914686
 O      6.362289      3.945444      5.055021
 O      3.671727      4.017941      4.821790
 O      4.885228      4.926080      3.028177
 O      5.157360      6.712157      4.922455
 H      5.382228      5.723888      2.764269
 H      6.716144      4.008980      5.972884
 H      4.561281      6.039710      7.081813
 H      3.655603      3.955530      3.839618
          10
 STEP:         540
 P      5.005676      5.097851      5.037425
 O      4.886492      5.121959      6.913069
 O      6.364328      3.946041      5.054304
 O      3.671256      4.019372      4.824132
 O      4.885355      4.924844      3.030389
 O      5.159249      6.718869      4.923547
 H      5.399391      5.721716      2.770568
 H      6.727666      4.008533      5.959520
 H      4.544057      6.037685      7.083013
 H      3.651310      3.952298      3.845069
          10
 STEP:         541
 P      5.004307      5.094465      5.035167
 O      4.885476      5.121259      6.911305
 O      6.366265      3.946801      5.053609
 O      3.670780      4.020866      4.826654
 O      4.885643      4.923682      3.032695
 O      5.161105      6.725227      4.924664
 H      5.415712      5.718865      2.776837
 H      6.738922      4.008201      5.946277
 H      4.527850      6.034209      7.083380
 H      3.647004      3.949385      3.850634
          10
 STEP:         542
 P      5.002957      5.091191      5.032845
 O      4.884406      5.120550      6.909396
 O      6.368078      3.947718      5.052887
 O      3.670294      4.022418      4.829364
 O      4.886111      4.922623      3.035089
 O      5.162924      6.731206      4.925803
 H      5.430876      5.714909      2.783191
 H      6.750165      4.008085      5.933905
 H      4.512796      6.029047      7.082832
 H      3.642670      3.946758      3.856085
          10
 STEP:         543
 P      5.001634      5.088048      5.030463
 O      4.883278      5.119838      6.907346
 O      6.369747      3.948782      5.052091
 O      3.669792      4.024020      4.832272
 O      4.886774      4.921687      3.037571
 O      5.164703      6.736779      4.926963
 H      5.444639      5.709545      2.789702
 H      6.761637      4.008282      5.923084
 H      4.498976      6.022121      7.081324
 H      3.638289      3.944380      3.861220
          10
 STEP:         544
 P      5.000342      5.085051      5.028026
 O      4.882090      5.119117      6.905155
 O      6.371258      3.949986      5.051186
 O      3.669270      4.025667      4.835383
 O      4.887642      4.920885      3.040139
 O      5.166440      6.741925      4.928140
 H      5.456842      5.702616      2.796397
 H      6.773525      4.008880      5.914334
 H      4.486403      6.013508      7.078850
 H      3.633845      3.942221      3.865885
          10
 STEP:         545
 P      4.999089      5.082216      5.025539
 O      4.880848      5.118372      6.902821
 O      6.372600      3.951323      5.050150
 O      3.668721      4.027352      4.838696
 O      4.888716      4.920220      3.042797
 O      5.168130      6.746626      4.929332
 H      5.467434      5.694112      2.803252
 H      6.785921      4.009953      5.907937
 H      4.475019      6.003443      7.075447
 H      3.629322      3.940250      3.869989
          10
 STEP:         546
 P      4.997882      5.079556      5.023008
 O      4.879561      5.117579      6.900340
 O      6.373772      3.952787      5.048981
 O      3.668141      4.029070      4.842208
 O      4.889993      4.919683      3.045550
 O      5.169771      6.750863      4.930536
 H      5.476470      5.684174      2.810197
 H      6.798789      4.011555      5.903898
 H      4.464693      5.992302      7.071189
 H      3.624711      3.938450      3.873516
          10
 STEP:         547
 P      4.996727      5.077084      5.020438
 O      4.878241      5.116709      6.897709
 O      6.374783      3.954373      5.047690
 O      3.667524      4.030812      4.845908
 O      4.891459      4.919257      3.048407
 O      5.171360      6.754624      4.931748
 H      5.484122      5.673081      2.817120
 H      6.811955      4.013721      5.901950
 H      4.455225      5.980578      7.066180
 H      3.620003      3.936806      3.876526
          10
 STEP:         548
 P      4.995629      5.074810      5.017834
 O      4.876904      5.115727      6.894921
 O      6.375649      3.956077      5.046305
 O      3.666863      4.032572      4.849784
 O      4.893097      4.918918      3.051378
 O      5.172894      6.757895      4.932966
 H      5.490668      5.661235      2.823869
 H      6.825126      4.016469      5.901603
 H      4.446362      5.968844      7.060550
 H      3.615198      3.935314      3.879149
          10
 STEP:         549
 P      4.994595      5.072745      5.015203
 O      4.875570      5.114597      6.891972
 O      6.376391      3.957896      5.044861
 O      3.666153      4.034344      4.853815
 O      4.894881      4.918635      3.054474
 O      5.174372      6.760666      4.934186
 H      5.496475      5.649131      2.830267
 H      6.837926      4.019803      5.902231
 H      4.437818      5.957703      7.054437
 H      3.610298      3.933976      3.881568
          10
 STEP:         550
 P      4.993629      5.070897      5.012551
 O      4.874256      5.113286      6.888855
 O      6.377036      3.959827      5.043397
 O      3.665387      4.036119      4.857983
 O      4.896784      4.918373      3.057708
 O      5.175791      6.762929      4.935404
 H      5.501976      5.637317      2.836118
 H      6.849940      4.023715      5.903159
 H      4.429309      5.947720      7.047980
 H      3.605310      3.932798      3.883997
          10
 STEP:         551
 P      4.992738      5.069274      5.009883
 O      4.872979      5.111766      6.885568
 O      6.377607      3.961867      5.041950
 O      3.664560      4.037892      4.862266
 O      4.898775      4.918099      3.061092
 O      5.177150      6.764678      4.936616
 H      5.507623      5.626341      2.841232
 H      6.860761      4.028191      5.903746
 H      4.420590      5.939355      7.041294
 H      3.600241      3.931789      3.886660
          10
 STEP:         552
 P      4.991925      5.067885      5.007205
 O      4.871749      5.110020      6.882110
 O      6.378127      3.964014      5.040551
 O      3.663665      4.039656      4.866644
 O      4.900828      4.917780      3.064639
 O      5.178447      6.765907      4.937819
 H      5.513833      5.616686      2.845442
 H      6.870032      4.033216      5.903444
 H      4.411496      5.932902      7.034468
 H      3.595096      3.930952      3.889765
          10
 STEP:         553
 P      4.991196      5.066733      5.004522
 O      4.870572      5.108046      6.878484
 O      6.378616      3.966266      5.039222
 O      3.662696      4.041405      4.871098
 O      4.902920      4.917393      3.068354
 O      5.179680      6.766614      4.939009
 H      5.520929      5.608707      2.848623
 H      6.877469      4.038772      5.901843
 H      4.401971      5.928442      7.027546
 H      3.589878      3.930290      3.893485
          10
 STEP:         554
 P      4.990553      5.065825      5.001839
 O      4.869445      5.105854      6.874695
 O      6.379084      3.968619      5.037976
 O      3.661650      4.043134      4.875611
 O      4.905039      4.916924      3.072243
 O      5.180848      6.766797      4.940183
 H      5.529086      5.602578      2.850714
 H      6.882886      4.044845      5.898693
 H      4.392085      5.925838      7.020535
 H      3.584584      3.929795      3.897942
          10
 STEP:         555
 P      4.990001      5.065165      4.999161
 O      4.868356      5.103466      6.870750
 O      6.379540      3.971072      5.036817
 O      3.660521      4.044840      4.880172
 O      4.907182      4.916373      3.076301
 O      5.181950      6.766455      4.941337
 H      5.538299      5.598268      2.851730
 H      6.886204      4.051426      5.893921
 H      4.382022      5.924756      7.013407
 H      3.579204      3.929454      3.903193
          10
 STEP:         556
 P      4.989544      5.064756      4.996492
 O      4.867291      5.100913      6.866659
 O      6.379982      3.973620      5.035737
 O      3.659307      4.046520      4.884771
 O      4.909358      4.915749      3.080522
 O      5.182984      6.765592      4.942467
 H      5.548381      5.595552      2.851756
 H      6.887458      4.058511      5.887626
 H      4.372057      5.924725      7.006112
 H      3.573721      3.929240      3.909232
          10
 STEP:         557
 P      4.989183      5.064599      4.993835
 O      4.866229      5.098232      6.862434
 O      6.380403      3.976260      5.034719
 O      3.658005      4.048172      4.889405
 O      4.911585      4.915075      3.084892
 O      5.183951      6.764210      4.943572
 H      5.558995      5.594048      2.850943
 H      6.886797      4.066109      5.880082
 H      4.362517      5.925200      6.998590
 H      3.568110      3.929121      3.915983
          10
 STEP:         558
 P      4.988922      5.064697      4.991194
 O      4.865152      5.095460      6.858084
 O      6.380790      3.978989      5.033736
 O      3.656615      4.049797      4.894072
 O      4.913885      4.914377      3.089397
 O      5.184849      6.762313      4.944647
 H      5.569701      5.593279      2.849488
 H      6.884477      4.074237      5.871722
 H      4.353742      5.925631      6.990789
 H      3.562338      3.929054      3.923310
          10
 STEP:         559
 P      4.988761      5.065048      4.988571
 O      4.864040      5.092629      6.853620
 O      6.381124      3.981799      5.032755
 O      3.655136      4.051393      4.898775
 O      4.916285      4.913684      3.094019
 O      5.185678      6.759909      4.945691
 H      5.580020      5.592737      2.847610
 H      6.880845      4.082928      5.863111
 H      4.346045      5.925520      6.982672
 H      3.556367      3.928990      3.931028
          10
 STEP:         560
 P      4.988703      5.065652      4.985970
 O      4.862880      5.089767      6.849050
 O      6.381382      3.984687      5.031737
 O      3.653569      4.052964      4.903517
 O      4.918808      4.913023      3.098739
 O      5.186438      6.757005      4.946700
 H      5.589486      5.591945      2.845533
 H      6.876314      4.092224      5.854905
 H      4.339686      5.924467      6.974222
 H      3.550155      3.928878      3.938922
          10
 STEP:         561
 P      4.988749      5.066507      4.983391
 O      4.861661      5.086895      6.844382
 O      6.381542      3.987646      5.030641
 O      3.651917      4.054510      4.908303
 O      4.921473      4.912415      3.103540
 O      5.187129      6.753610      4.947672
 H      5.597700      5.590494      2.843463
 H      6.871319      4.102177      5.847789
 H      4.334848      5.922194      6.965452
 H      3.543659      3.928665      3.946765
          10
 STEP:         562
 P      4.988897      5.067608      4.980839
 O      4.860379      5.084025      6.839622
 O      6.381582      3.990668      5.029431
 O      3.650183      4.056037      4.913139
 O      4.924295      4.911879      3.108404
 O      5.187750      6.749735      4.948604
 H      5.604354      5.588080      2.841573
 H      6.866272      4.112838      5.842395
 H      4.331630      5.918566      6.956403
 H      3.536840      3.928304      3.954341
          10
 STEP:         563
 P      4.989149      5.068950      4.978313
 O      4.859035      5.081158      6.834775
 O      6.381486      3.993749      5.028078
 O      3.648369      4.057545      4.918026
 O      4.927281      4.911421      3.113318
 O      5.188303      6.745392      4.949494
 H      5.609260      5.584520      2.839995
 H      6.861500      4.124242      5.839217
 H      4.330031      5.913594      6.947142
 H      3.529665      3.927755      3.961472
          10
 STEP:         564
 P      4.989502      5.070527      4.975817
 O      4.857636      5.078289      6.829844
 O      6.381249      3.996885      5.026569
 O      3.646479      4.059039      4.922965
 O      4.930428      4.911042      3.118272
 O      5.188788      6.740596      4.950340
 H      5.612359      5.579757      2.838810
 H      6.857199      4.136398      5.838529
 H      4.329957      5.907439      6.937765
 H      3.522111      3.926988      3.968036
          10
 STEP:         565
 P      4.989954      5.072330      4.973351
 O      4.856195      5.075402      6.824832
 O      6.380874      4.000073      5.024907
 O      3.644516      4.060522      4.927950
 O      4.933726      4.910734      3.123255
 O      5.189205      6.735364      4.951140
 H      5.613725      5.573866      2.838041
 H      6.853407      4.149271      5.840333
 H      4.331223      5.900398      6.928386
 H      3.514172      3.925989      3.973980
          10
 STEP:         566
 P      4.990503      5.074350      4.970917
 O      4.854730      5.072476      6.819742
 O      6.380377      4.003315      5.023112
 O      3.642483      4.061997      4.932974
 O      4.937157      4.910482      3.128263
 O      5.189556      6.729713      4.951892
 H      5.613563      5.567050      2.837654
 H      6.850003      4.162774      5.844360
 H      4.333564      5.892889      6.919141
 H      3.505855      3.924758      3.979327
          10
 STEP:         567
 P      4.991146      5.076576      4.968517
 O      4.853259      5.069484      6.814576
 O      6.379779      4.006616      5.021220
 O      3.640382      4.063466      4.938021
 O      4.940693      4.910263      3.133294
 O      5.189842      6.723665      4.952595
 H      5.612202      5.559621      2.837554
 H      6.846736      4.176768      5.850108
 H      4.336658      5.885416      6.910171
 H      3.497186      3.923311      3.984174
          10
 STEP:         568
 P      4.991879      5.078996      4.966151
 O      4.851807      5.066395      6.809337
 O      6.379111      4.009983      5.019274
 O      3.638216      4.064931      4.943078
 O      4.944303      4.910048      3.138347
 O      5.190064      6.717242      4.953246
 H      5.610066      5.551988      2.837599
 H      6.843282      4.191071      5.856927
 H      4.340152      5.878530      6.901624
 H      3.488203      3.921675      3.988678
          10
 STEP:         569
 P      4.992696      5.081593      4.963821
 O      4.850393      5.063180      6.804029
 O      6.378402      4.013424      5.017325
 O      3.635984      4.066394      4.948123
 O      4.947947      4.909805      3.143426
 O      5.190223      6.710471      4.953846
 H      5.607651      5.544619      2.837602
 H      6.839289      4.205472      5.864100
 H      4.343704      5.872767      6.893639
 H      3.478961      3.919889      3.993035
          10
 STEP:           1
 P      4.989135      5.064473      4.993829
 O      4.866227      5.098297      6.862502
 O      6.380413      3.976214      5.034688
 O      3.658049      4.048186      4.889388
 O      4.911560      4.915101      3.084817
 O      5.183985      6.764469      4.943585
 H      5.558729      5.593442      2.851363
 H      6.887755      4.065853      5.880706
 H      4.362305      5.924947      6.998703
 H      3.568174      3.929074      3.915627
          10
 STEP:           2
 P      4.988825      5.064444      4.991182
 O      4.865148      5.095587      6.858219
 O      6.380814      3.978897      5.033679
 O      3.656702      4.049824      4.894036
 O      4.913832      4.914425      3.089248
 O      5.184917      6.762832      4.944673
 H      5.569221      5.592121      2.850305
 H      6.886340      4.073721      5.872893
 H      4.353310      5.925138      6.991017
 H      3.562470      3.928964      3.922629
          10
 STEP:           3
 P      4.988617      5.064671      4.988554
 O      4.864036      5.092818      6.853822
 O      6.381167      3.981662      5.032681
 O      3.655265      4.051432      4.898716
 O      4.916197      4.913748      3.093799
 O      5.185780      6.760685      4.945730
 H      5.579416      5.591124      2.848783
 H      6.883512      4.082141      5.864673
 H      4.345379      5.924811      6.983015
 H      3.556574      3.928866      3.930081
          10
 STEP:           4
 P      4.988512      5.065152      4.985947
 O      4.862876      5.090016      6.849319
 O      6.381454      3.984505      5.031659
 O      3.653739      4.053013      4.903430
 O      4.918679      4.913095      3.098451
 O      5.186573      6.758035      4.946751
 H      5.588879      5.590002      2.847006
 H      6.879637      4.091151      5.856634
 H      4.338768      5.923573      6.974682
 H      3.550446      3.928730      3.937791
          10
 STEP:           5
 P      4.988511      5.065886      4.983365
 O      4.861658      5.087201      6.844716
 O      6.381652      3.987420      5.030575
 O      3.652126      4.054569      4.908183
 O      4.921296      4.912488      3.103189
 O      5.187297      6.754892      4.947735
 H      5.597222      5.588361      2.845170
 H      6.875118      4.100797      5.849411
 H      4.333661      5.921152      6.966030
 H      3.544046      3.928508      3.945548
          10
 STEP:           6
 P      4.988615      5.066868      4.980810
 O      4.860379      5.084385      6.840021
 O      6.381742      3.990401      5.029394
 O      3.650428      4.056101      4.912979
 O      4.924062      4.911943      3.107995
 O      5.187951      6.751264      4.948679
 H      5.604140      5.585899      2.843445
 H      6.870353      4.111125      5.843615
 H      4.330154      5.917414      6.957097
 H      3.537334      3.928152      3.953142
          10
 STEP:           7
 P      4.988823      5.068096      4.978283
 O      4.859038      5.081569      6.835238
 O      6.381706      3.993441      5.028086
 O      3.648648      4.057613      4.917821
 O      4.926984      4.911469      3.112855
 O      5.188535      6.747165      4.949581
 H      5.609433      5.582420      2.841965
 H      6.865680      4.122173      5.839757
 H      4.328249      5.912369      6.947951
 H      3.530278      3.927620      3.960390
          10
 STEP:           8
 P      4.989135      5.069562      4.975787
 O      4.857644      5.078749      6.830370
 O      6.381536      3.996537      5.026634
 O      3.646790      4.059109      4.922708
 O      4.930063      4.911068      3.117759
 O      5.189051      6.742606      4.950438
 H      5.613020      5.577849      2.840814
 H      6.861330      4.133959      5.838170
 H      4.327855      5.906173      6.938683
 H      3.522852      3.926882      3.967151
          10
 STEP:           9
 P      4.989548      5.071260      4.973323
 O      4.856208      5.075909      6.825420
 O      6.381233      3.999685      5.025036
 O      3.644856      4.060590      4.927640
 O      4.933288      4.910734      3.122696
 O      5.189499      6.737604      4.951248
 H      5.614948      5.572233      2.840027
 H      6.857396      4.146461      5.838949
 H      4.328791      5.899117      6.929407
 H      3.515044      3.925917      3.973349
          10
 STEP:          10
 P      4.990060      5.073180      4.970892
 O      4.854747      5.073028      6.820391
 O      6.380806      4.002887      5.023303
 O      3.642850      4.062060      4.932608
 O      4.936645      4.910452      3.127662
 O      5.189879      6.732175      4.952010
 H      5.615385      5.565738      2.839584
 H      6.853819      4.159613      5.841936
 H      4.330798      5.891608      6.920252
 H      3.506857      3.924720      3.978974
          10
 STEP:          11
 P      4.990669      5.075313      4.968496
 O      4.853282      5.070079      6.815284
 O      6.380275      4.006145      5.021466
 O      3.640774      4.063523      4.937601
 O      4.940109      4.910204      3.132654
 O      5.190193      6.726339      4.952722
 H      5.614618      5.558636      2.839411
 H      6.850412      4.173299      5.846739
 H      4.333560      5.884140      6.911361
 H      3.498308      3.923300      3.984089
          10
 STEP:          12
 P      4.991370      5.077645      4.966136
 O      4.851834      5.067033      6.810103
 O      6.379666      4.009465      5.019561
 O      3.638629      4.064979      4.942606
 O      4.943651      4.909964      3.137670
 O      5.190443      6.720117      4.953383
 H      5.613028      5.551291      2.839384
 H      6.846895      4.187359      5.852800
 H      4.336731      5.877249      6.902875
 H      3.489433      3.921681      3.988817
          10
 STEP:          13
 P      4.992159      5.080164      4.963814
 O      4.850424      5.063862      6.804850
 O      6.379006      4.012855      5.017635
 O      3.636419      4.066432      4.947605
 O      4.947234      4.909701      3.142710
 O      5.190628      6.713536      4.953990
 H      5.611066      5.544128      2.839341
 H      6.842949      4.201601      5.859467
 H      4.339975      5.871459      6.894931
 H      3.480277      3.919897      3.993330
          10
 STEP:          14
 P      4.993030      5.082853      4.961530
 O      4.849070      5.060542      6.799532
 O      6.378324      4.016323      5.015733
 O      3.634143      4.067884      4.952577
 O      4.950823      4.909384      3.147777
 O      5.190752      6.706622      4.954543
 H      5.609209      5.537593      2.839101
 H      6.838261      4.215813      5.866077
 H      4.343006      5.867216      6.887650
 H      3.470898      3.917987      3.997823
          10
 STEP:          15
 P      4.993979      5.085697      4.959285
 O      4.847785      5.057059      6.794155
 O      6.377646      4.019878      5.013898
 O      3.631802      4.069336      4.957505
 O      4.954382      4.908986      3.152871
 O      5.190815      6.699406      4.955041
 H      5.607905      5.532104      2.838484
 H      6.832563      4.229782      5.872023
 H      4.345632      5.864820      6.881128
 H      3.461360      3.915999      4.002500
          10
 STEP:          16
 P      4.994999      5.088677      4.957080
 O      4.846573      5.053409      6.788727
 O      6.376993      4.023528      5.012165
 O      3.629397      4.070791      4.962369
 O      4.957882      4.908482      3.157989
 O      5.190822      6.691921      4.955482
 H      5.607516      5.527996      2.837345
 H      6.825662      4.243306      5.876806
 H      4.347780      5.864387      6.875433
 H      3.451727      3.913976      4.007544
          10
 STEP:          17
 P      4.996083      5.091772      4.954916
 O      4.845433      5.049603      6.783260
 O      6.376382      4.027280      5.010564
 O      3.626930      4.072252      4.967153
 O      4.961302      4.907855      3.163126
 O      5.190775      6.684206      4.955865
 H      5.608269      5.525475      2.835599
 H      6.817451      4.256206      5.880066
 H      4.349506      5.865817      6.870601
 H      3.442059      3.911959      4.013104
          10
 STEP:          18
 P      4.997224      5.094960      4.952793
 O      4.844354      5.045664      6.777766
 O      6.375822      4.031138      5.009112
 O      3.624404      4.073721      4.971843
 O      4.964630      4.907102      3.168268
 O      5.190677      6.676301      4.956190
 H      5.610217      5.524582      2.833246
 H      6.807920      4.268336      5.881603
 H      4.350986      5.868816      6.866636
 H      3.432409      3.909983      4.019280
          10
 STEP:          19
 P      4.998414      5.098218      4.950712
 O      4.843322      5.041623      6.772259
 O      6.375318      4.035104      5.007818
 O      3.621820      4.075203      4.976429
 O      4.967869      4.906225      3.173398
 O      5.190533      6.668250      4.956456
 H      5.613234      5.525189      2.830380
 H      6.797152      4.279587      5.881386
 H      4.352485      5.872933      6.863517
 H      3.422820      3.908070      4.026110
          10
 STEP:          20
 P      4.999645      5.101521      4.948672
 O      4.842319      5.037518      6.766756
 O      6.374869      4.039177      5.006678
 O      3.619185      4.076701      4.980905
 O      4.971028      4.905241      3.178491
 O      5.190348      6.660102      4.956662
 H      5.617042      5.527022      2.827179
 H      6.785322      4.289893      5.879553
 H      4.354316      5.877622      6.861203
 H      3.413320      3.906234      4.033571
          10
 STEP:          21
 P      5.000907      5.104842      4.946675
 O      4.841329      5.033389      6.761271
 O      6.374469      4.043353      5.005682
 O      3.616501      4.078219      4.985268
 O      4.974126      4.904168      3.183519
 O      5.190126      6.651908      4.956808
 H      5.621253      5.529701      2.823885
 H      6.772682      4.299231      5.876404
 H      4.356797      5.882309      6.859639
 H      3.403924      3.904477      4.041576
          10
 STEP:          22
 P      5.002192      5.108154      4.944720
 O      4.840337      5.029272      6.755821
 O      6.374109      4.047628      5.004808
 O      3.613775      4.079765      4.989519
 O      4.977183      4.903032      3.188449
 O      5.189873      6.643721      4.956895
 H      5.625430      5.532795      2.820778
 H      6.759552      4.307626      5.872388
 H      4.360218      5.886451      6.858767
 H      3.394630      3.902787      4.049984
          10
 STEP:          23
 P      5.003490      5.111427      4.942808
 O      4.839330      5.025201      6.750423
 O      6.373776      4.051992      5.004028
 O      3.611013      4.081344      4.993662
 O      4.980221      4.901855      3.193248
 O      5.189596      6.635600      4.956924
 H      5.629140      5.535875      2.818137
 H      6.746298      4.315138      5.868071
 H      4.364813      5.889582      6.858531
 H      3.385429      3.901148      4.058607
          10
 STEP:          24
 P      5.004791      5.114631      4.940939
 O      4.838303      5.021199      6.745090
 O      6.373455      4.056436      5.003309
 O      3.608219      4.082964      4.997704
 O      4.983258      4.900659      3.197886
 O      5.189299      6.627604      4.956895
 H      5.632002      5.538559      2.816218
 H      6.733304      4.321857      5.864093
 H      4.370743      5.891351      6.858882
 H      3.376298      3.899534      4.067233
          10
 STEP:          25
 P      5.006086      5.117734      4.939112
 O      4.837254      5.017283      6.739839
 O      6.373133      4.060950      5.002620
 O      3.605399      4.084630      5.001652
 O      4.986306      4.899460      3.202333
 O      5.188988      6.619796      4.956809
 H      5.633720      5.540543      2.815227
 H      6.720942      4.327883      5.861108
 H      4.378087      5.891544      6.859785
 H      3.367213      3.897918      4.075640
          10
 STEP:          26
 P      5.007362      5.120705      4.937329
 O      4.836184      5.013459      6.734681
 O      6.372799      4.065525      5.001929
 O      3.602554      4.086349      5.005516
 O      4.989374      4.898270      3.206564
 O      5.188670      6.612239      4.956669
 H      5.634105      5.541624      2.815306
 H      6.709537      4.333306      5.859709
 H      4.386839      5.890092      6.861221
 H      3.358151      3.896275      4.083618
          10
 STEP:          27
 P      5.008612      5.123512      4.935589
 O      4.835102      5.009724      6.729630
 O      6.372447      4.070155      5.001216
 O      3.599690      4.088126      5.009302
 O      4.992461      4.897090      3.210559
 O      5.188353      6.604996      4.956476
 H      5.633084      5.541713      2.816518
 H      6.699333      4.338183      5.860348
 H      4.396916      5.887081      6.863193
 H      3.349093      3.894588      4.090995
          10
 STEP:          28
 P      5.009825      5.126123      4.933893
 O      4.834020      5.006065      6.724695
 O      6.372076      4.074835      5.000470
 O      3.596807      4.089962      5.013014
 O      4.995561      4.895919      3.214303
 O      5.188045      6.598132      4.956231
 H      5.630708      5.540843      2.818847
 H      6.690471      4.342517      5.863268
 H      4.408160      5.882745      6.865726
 H      3.340037      3.892851      4.097652
          10
 STEP:          29
 P      5.010991      5.128505      4.932242
 O      4.832953      5.002463      6.719886
 O      6.371694      4.079565      4.999696
 O      3.593909      4.091860      5.016650
 O      4.998661      4.894743      3.217787
 O      5.187753      6.591709      4.955937
 H      5.627143      5.539161      2.822195
 H      6.682979      4.346245      5.868467
 H      4.420356      5.877450      6.868866
 H      3.330994      3.891072      4.103533
          10
 STEP:          30
 P      5.012103      5.130629      4.930637
 O      4.831919      4.998888      6.715211
 O      6.371313      4.084349      4.998910
 O      3.590997      4.093819      5.020205
 O      5.001743      4.893544      3.221008
 O      5.187488      6.585787      4.955595
 H      5.622662      5.536931      2.826384
 H      6.676782      4.349246      5.875693
 H      4.433252      5.871671      6.872682
 H      3.321996      3.889274      4.108654
          10
 STEP:          31
 P      5.013151      5.132465      4.929080
 O      4.830939      4.995311      6.710678
 O      6.370953      4.089190      4.998143
 O      3.588070      4.095838      5.023670
 O      5.004784      4.892297      3.223970
 O      5.187255      6.580424      4.955207
 H      5.617624      5.534509      2.831173
 H      6.671716      4.351355      5.884490
 H      4.446576      5.865945      6.877253
 H      3.313094      3.887495      4.113094
          10
 STEP:          32
 P      5.014127      5.133988      4.927573
 O      4.830031      4.991698      6.706292
 O      6.370635      4.094093      4.997431
 O      3.585127      4.097914      5.027031
 O      5.007757      4.890974      3.226679
 O      5.187062      6.575673      4.954775
 H      5.612446      5.532319      2.836276
 H      6.667566      4.352387      5.894262
 H      4.460073      5.860818      6.882667
 H      3.304356      3.885783      4.116987
          10
 STEP:          33
 P      5.015025      5.135175      4.926117
 O      4.829210      4.988021      6.702061
 O      6.370382      4.099062      4.996815
 O      3.582166      4.100046      5.030273
 O      5.010634      4.889547      3.229145
 O      5.186914      6.571582      4.954298
 H      5.607560      5.530813      2.841386
 H      6.664089      4.352162      5.904352
 H      4.473529      5.856777      6.888999
 H      3.295859      3.884196      4.120500
          10
 STEP:          34
 P      5.015838      5.136007      4.924716
 O      4.828489      4.984260      6.697993
 O      6.370216      4.104098      4.996334
 O      3.579184      4.102228      5.033380
 O      5.013389      4.887986      3.231377
 O      5.186816      6.568192      4.953779
 H      5.603365      5.530419      2.846213
 H      6.661047      4.350524      5.914113
 H      4.486802      5.854174      6.896298
 H      3.287689      3.882793      4.123814
          10
 STEP:          35
 P      5.016559      5.136469      4.923372
 O      4.827873      4.980405      6.694097
 O      6.370158      4.109199      4.996025
 O      3.576179      4.104457      5.036336
 O      5.016001      4.886272      3.233381
 O      5.186771      6.565540      4.953218
 H      5.600170      5.531480      2.850524
 H      6.658221      4.347363      5.922966
 H      4.499836      5.853176      6.904566
 H      3.279923      3.881632      4.127104
          10
 STEP:          36
 P      5.017184      5.136550      4.922090
 O      4.827360      4.976460      6.690386
 O      6.370225      4.114361      4.995915
 O      3.573147      4.106729      5.039128
 O      5.018458      4.884390      3.235159
 O      5.186782      6.563650      4.952614
 H      5.598153      5.534203      2.854170
 H      6.655431      4.342613      5.930443
 H      4.512667      5.853727      6.913746
 H      3.272635      3.880763      4.130519
          10
 STEP:          37
 P      5.017706      5.136248      4.920873
 O      4.826947      4.972442      6.686877
 O      6.370432      4.119576      4.996022
 O      3.570087      4.109040      5.041744
 O      5.020757      4.882339      3.236704
 O      5.186848      6.562541      4.951969
 H      5.597326      5.538618      2.857115
 H      6.652542      4.336263      5.936217
 H      4.525404      5.855561      6.923718
 H      3.265879      3.880225      4.134166
          10
 STEP:          38
 P      5.018124      5.135562      4.919724
 O      4.826625      4.968378      6.683585
 O      6.370791      4.124830      4.996355
 O      3.566997      4.111386      5.044175
 O      5.022905      4.880128      3.238005
 O      5.186970      6.562222      4.951281
 H      5.597538      5.544571      2.859433
 H      6.649468      4.328350      5.940114
 H      4.538212      5.858233      6.934297
 H      3.259691      3.880042      4.138103
          10
 STEP:          39
 P      5.018432      5.134500      4.918648
 O      4.826382      4.964303      6.680532
 O      6.371310      4.130110      4.996913
 O      3.563879      4.113765      5.046419
 O      5.024919      4.877776      3.239046
 O      5.187147      6.562690      4.950550
 H      5.598500      5.551748      2.861293
 H      6.646175      4.318953      5.942124
 H      4.551273      5.861192      6.945254
 H      3.254085      3.880223      4.142330
          10
 STEP:          40
 P      5.018628      5.133073      4.917648
 O      4.826209      4.960253      6.677737
 O      6.371993      4.135397      4.997683
 O      3.560732      4.116175      5.048473
 O      5.026821      4.875312      3.239807
 O      5.187376      6.563935      4.949777
 H      5.599831      5.559717      2.862929
 H      6.642679      4.308191      5.942400
 H      4.564767      5.863847      6.956331
 H      3.249052      3.880758      4.146787
          10
 STEP:          41
 P      5.018710      5.131298      4.916729
 O      4.826097      4.956264      6.675221
 O      6.372842      4.140673      4.998643
 O      3.557561      4.118613      5.050340
 O      5.028636      4.872765      3.240269
 O      5.187654      6.565937      4.948960
 H      5.601110      5.567985      2.864602
 H      6.639038      4.296207      5.941249
 H      4.578844      5.865637      6.967262
 H      3.244559      3.881625      4.151364
          10
 STEP:          42
 P      5.018676      5.129197      4.915895
 O      4.826042      4.952365      6.673001
 O      6.373856      4.145918      4.999762
 O      3.554370      4.121081      5.052026
 O      5.030388      4.870168      3.240412
 O      5.187976      6.568668      4.948100
 H      5.601928      5.576061      2.866564
 H      6.635350      4.283162      5.939119
 H      4.593615      5.866088      6.977801
 H      3.240556      3.882784      4.155904
          10
 STEP:          43
 P      5.018527      5.126795      4.915149
 O      4.826039      4.948580      6.671093
 O      6.375032      4.151111      5.001001
 O      3.551164      4.123576      5.053539
 O      5.032098      4.867548      3.240223
 O      5.188335      6.572089      4.947196
 H      5.601930      5.583502      2.869034
 H      6.631738      4.269223      5.936565
 H      4.609139      5.864847      6.987730
 H      3.236980      3.884188      4.160222
          10
 STEP:          44
 P      5.018261      5.124120      4.914494
 O      4.826089      4.944922      6.669508
 O      6.376363      4.156236      5.002319
 O      3.547948      4.126100      5.054886
 O      5.033783      4.864930      3.239693
 O      5.188728      6.576157      4.946248
 H      5.600836      5.589951      2.872171
 H      6.628333      4.254547      5.934203
 H      4.625432      5.861714      6.996886
 H      3.233760      3.885784      4.164117
          10
 STEP:          45
 P      5.017879      5.121204      4.913935
 O      4.826194      4.941393      6.668251
 O      6.377846      4.161275      5.003673
 O      3.544728      4.128652      5.056078
 O      5.035455      4.862330      3.238818
 O      5.189146      6.580824      4.945256
 H      5.598467      5.595165      2.876069
 H      6.625258      4.239271      5.932646
 H      4.642465      5.856651      7.005162
 H      3.230824      3.887522      4.167399
          10
 STEP:          46
 P      5.017382      5.118078      4.913475
 O      4.826358      4.937987      6.667326
 O      6.379477      4.166216      5.005024
 O      3.541508      4.131233      5.057122
 O      5.037118      4.859758      3.237601
 O      5.189584      6.586033      4.944219
 H      5.594747      5.599028      2.880744
 H      6.622600      4.223509      5.932427
 H      4.660172      5.849789      7.012520
 H      3.228108      3.889357      4.169899
          10
 STEP:          47
 P      5.016772      5.114776      4.913117
 O      4.826587      4.934686      6.666727
 O      6.381258      4.171050      5.006344
 O      3.538292      4.133844      5.058023
 O      5.038770      4.857214      3.236049
 O      5.190035      6.591728      4.943139
 H      5.589706      5.601560      2.886140
 H      6.620397      4.207345      5.933923
 H      4.678462      5.841419      7.018993
 H      3.225564      3.891257      4.171498
          10
 STEP:          48
 P      5.016052      5.111332      4.912863
 O      4.826886      4.931466      6.666447
 O      6.383193      4.175768      5.007616
 O      3.535084      4.136483      5.058783
 O      5.040407      4.854692      3.234178
 O      5.190494      6.597848      4.942013
 H      5.583478      5.602916      2.892131
 H      6.618619      4.190844      5.937292
 H      4.697229      5.831981      7.024681
 H      3.223162      3.893204      4.172134
          10
 STEP:          49
 P      5.015223      5.107782      4.912717
 O      4.827262      4.928294      6.666473
 O      6.385293      4.180362      5.008835
 O      3.531883      4.139149      5.059400
 O      5.042015      4.852177      3.232006
 O      5.190953      6.604330      4.940842
 H      5.576282      5.603384      2.898528
 H      6.617164      4.174064      5.942441
 H      4.716362      5.822029      7.029745
 H      3.220896      3.895202      4.171811
          10
 STEP:          50
 P      5.014288      5.104157      4.912680
 O      4.827716      4.925133      6.666786
 O      6.387570      4.184822      5.010014
 O      3.528691      4.141838      5.059869
 O      5.043579      4.849649      3.229556
 O      5.191405      6.611113      4.939625
 H      5.568412      5.603357      2.905095
 H      6.615871      4.157071      5.949043
 H      4.735763      5.812188      7.034392
 H      3.218785      3.897268      4.170599
          10
 STEP:          51
 P      5.013251      5.100491      4.912756
 O      4.828253      4.921944      6.667371
 O      6.390038      4.189138      5.011175
 O      3.525507      4.144546      5.060180
 O      5.045081      4.847081      3.226855
 O      5.191841      6.618133      4.938360
 H      5.560205      5.603312      2.911567
 H      6.614537      4.139952      5.956582
 H      4.755355      5.803094      7.038842
 H      3.216864      3.899436      4.168627
          10
 STEP:          52
 P      5.012116      5.096816      4.912945
 O      4.828873      4.918695      6.668209
 O      6.392712      4.193298      5.012350
 O      3.522329      4.147267      5.060323
 O      5.046502      4.844447      3.223928
 O      5.192256      6.625329      4.937048
 H      5.552006      5.603758      2.917678
 H      6.612940      4.122818      5.964430
 H      4.775093      5.795316      7.043306
 H      3.215184      3.901753      4.166067
          10
 STEP:          53
 P      5.010887      5.093161      4.913248
 O      4.829573      4.915360      6.669286
 O      6.395605      4.197290      5.013570
 O      3.519156      4.149996      5.060286
 O      5.047826      4.841719      3.220803
 O      5.192640      6.632641      4.935687
 H      5.544132      5.605181      2.923183
 H      6.610866      4.105807      5.971926
 H      4.794964      5.789283      7.047939
 H      3.213802      3.904269      4.163113
          10
 STEP:          54
 P      5.009568      5.089555      4.913665
 O      4.830349      4.911927      6.670592
 O      6.398727      4.201101      5.014867
 O      3.515984      4.152727      5.060056
 O      5.049039      4.838878      3.217502
 O      5.192986      6.640013      4.934277
 H      5.536824      5.607974      2.927890
 H      6.608126      4.089071      5.978454
 H      4.814982      5.785214      7.052815
 H      3.212775      3.907036      4.159966
          10
 STEP:          55
 P      5.008163      5.086025      4.914196
 O      4.831197      4.908397      6.672125
 O      6.402085      4.204719      5.016267
 O      3.512813      4.155455      5.059624
 O      5.050137      4.835914      3.214045
 O      5.193288      6.647388      4.932819
 H      5.530215      5.612379      2.931681
 H      6.604574      4.072771      5.983494
 H      4.835175      5.783092      7.057906
 H      3.212150      3.910098      4.156812
          10
 STEP:          56
 P      5.006680      5.082595      4.914839
 O      4.832112      4.904788      6.673885
 O      6.405684      4.208134      5.017788
 O      3.509641      4.158177      5.058982
 O      5.051120      4.832826      3.210447
 O      5.193538      6.654716      4.931314
 H      5.524310      5.618443      2.934525
 H      6.600114      4.057057      5.986664
 H      4.855572      5.782663      7.063083
 H      3.211963      3.913492      4.153801
          10
 STEP:          57
 P      5.005122      5.079287      4.915593
 O      4.833088      4.901127      6.675882
 O      6.409520      4.211337      5.019439
 O      3.506469      4.160887      5.058125
 O      5.051998      4.829629      3.206719
 O      5.193731      6.661947      4.929763
 H      5.518987      5.626006      2.936471
 H      6.594706      4.042058      5.987744
 H      4.876185      5.783481      7.068130
 H      3.212231      3.917238      4.151041
          10
 STEP:          58
 P      5.003498      5.076123      4.916453
 O      4.834121      4.897451      6.678124
 O      6.413590      4.214324      5.021219
 O      3.503298      4.163585      5.057054
 O      5.052785      4.826347      3.202866
 O      5.193861      6.669038      4.928168
 H      5.514023      5.634725      2.937639
 H      6.588360      4.027871      5.986691
 H      4.897000      5.784976      7.072779
 H      3.212950      3.921342      4.148583
          10
 STEP:          59
 P      5.001813      5.073121      4.917417
 O      4.835210      4.893800      6.680622
 O      6.417884      4.217094      5.023116
 O      3.500131      4.166269      5.055771
 O      5.053501      4.823014      3.198894
 O      5.193923      6.675948      4.926531
 H      5.509127      5.644123      2.938194
 H      6.581136      4.014551      5.983637
 H      4.917979      5.786533      7.076746
 H      3.214096      3.925793      4.146422
          10
 STEP:          60
 P      5.000075      5.070297      4.918480
 O      4.836352      4.890211      6.683383
 O      6.422388      4.219648      5.025110
 O      3.496973      4.168939      5.054286
 O      5.054163      4.819668      3.194807
 O      5.193913      6.682639      4.924856
 H      5.503986      5.653652      2.938318
 H      6.573136      4.002099      5.978885
 H      4.939055      5.787557      7.079766
 H      3.215627      3.930565      4.144493
          10
 STEP:          61
 P      4.998291      5.067665      4.919637
 O      4.837548      4.886719      6.686411
 O      6.427087      4.221993      5.027169
 O      3.493828      4.171597      5.052608
 O      5.054792      4.816347      3.190607
 O      5.193826      6.689080      4.923145
 H      5.498299      5.662759      2.938191
 H      6.564494      3.990463      5.972892
 H      4.960147      5.787537      7.081616
 H      3.217480      3.935618      4.142684
          10
 STEP:          62
 P      4.996469      5.065239      4.920884
 O      4.838797      4.883350      6.689705
 O      6.431962      4.224140      5.029258
 O      3.490704      4.174245      5.050751
 O      5.055402      4.813088      3.186302
 O      5.193658      6.695240      4.921398
 H      5.491809      5.670939      2.937966
 H      6.555364      3.979538      5.966239
 H      4.981169      5.786079      7.082143
 H      3.219585      3.940903      4.140839
          10
 STEP:          63
 P      4.994617      5.063028      4.922213
 O      4.840101      4.880122      6.693260
 O      6.436993      4.226103      5.031333
 O      3.487607      4.176885      5.048729
 O      5.056005      4.809921      3.181899
 O      5.193405      6.701091      4.919618
 H      5.484322      5.677776      2.937762
 H      6.545903      3.969169      5.959586
 H      5.002037      5.782934      7.081266
 H      3.221863      3.946367      4.138782
          10
 STEP:          64
 P      4.992743      5.061042      4.923621
 O      4.841458      4.877042      6.697063
 O      6.442159      4.227897      5.033353
 O      3.484545      4.179521      5.046557
 O      5.056608      4.806869      3.177409
 O      5.193064      6.706605      4.917805
 H      5.475717      5.682978      2.937652
 H      6.536262      3.959175      5.953607
 H      5.022685      5.778008      7.078988
 H      3.224237      3.951954      4.136330
          10
 STEP:          65
 P      4.990856      5.059288      4.925101
 O      4.842867      4.874109      6.701098
 O      6.447442      4.229539      5.035279
 O      3.481524      4.182154      5.044250
 O      5.057214      4.803947      3.172845
 O      5.192629      6.711758      4.915962
 H      5.465949      5.686387      2.937661
 H      6.526571      3.949367      5.948915
 H      5.043073      5.771369      7.075392
 H      3.226636      3.957617      4.133317
          10
 STEP:          66
 P      4.988963      5.057770      4.926647
 O      4.844324      4.871312      6.705343
 O      6.452823      4.231045      5.037083
 O      3.478551      4.184787      5.041818
 O      5.057819      4.801159      3.168223
 O      5.192099      6.716526      4.914091
 H      5.455050      5.687991      2.937765
 H      6.516928      3.939578      5.945977
 H      5.063196      5.763233      7.070637
 H      3.229002      3.963315      4.129612
          10
 STEP:          67
 P      4.987073      5.056495      4.928255
 O      4.845823      4.868632      6.709773
 O      6.458286      4.232428      5.038750
 O      3.475630      4.187421      5.039272
 O      5.058417      4.798502      3.163559
 O      5.191469      6.720886      4.912194
 H      5.443118      5.687929      2.937894
 H      6.507403      3.929697      5.945050
 H      5.083088      5.753953      7.064944
 H      3.231296      3.969025      4.125139
          10
 STEP:          68
 P      4.985193      5.055463      4.929917
 O      4.847356      4.866045      6.714361
 O      6.463813      4.233694      5.040279
 O      3.472767      4.190057      5.036617
 O      5.058998      4.795960      3.158872
 O      5.190738      6.724820      4.910277
 H      5.430312      5.686478      2.937936
 H      6.498040      3.919688      5.946137
 H      5.102829      5.743989      7.058585
 H      3.233499      3.974738      4.119882
          10
 STEP:          69
 P      4.983331      5.054676      4.931629
 O      4.848911      4.863520      6.719078
 O      6.469392      4.234846      5.041689
 O      3.469965      4.192695      5.033853
 O      5.059549      4.793513      3.154185
 O      5.189901      6.728310      4.908341
 H      5.416840      5.684044      2.937746
 H      6.488869      3.909603      5.948992
 H      5.122533      5.733865      7.051856
 H      3.235611      3.980463      4.113897
          10
 STEP:          70
 P      4.981496      5.054136      4.933384
 O      4.850475      4.861027      6.723895
 O      6.475006      4.235881      5.043006
 O      3.467224      4.195332      5.030979
 O      5.060056      4.791133      3.149516
 O      5.188958      6.731339      4.906391
 H      5.402933      5.681130      2.937159
 H      6.479917      3.899573      5.953166
 H      5.142346      5.724117      7.045057
 H      3.237651      3.986223      4.107298
          10
 STEP:          71
 P      4.979694      5.053841      4.935178
 O      4.852037      4.858541      6.728786
 O      6.480641      4.236793      5.044268
 O      3.464547      4.197969      5.027990
 O      5.060503      4.788788      3.144886
 O      5.187905      6.733894      4.904429
 H      5.388835      5.678297      2.935998
 H      6.471220      3.889788      5.958076
 H      5.162416      5.715224      7.038461
 H      3.239652      3.992053      4.100250
          10
 STEP:          72
 P      4.977934      5.053790      4.937005
 O      4.853585      4.856040      6.733729
 O      6.486281      4.237575      5.045515
 O      3.461932      4.200603      5.024878
 O      5.060877      4.786444      3.140315
 O      5.186741      6.735964      4.902460
 H      5.374769      5.676108      2.934098
 H      6.462830      3.880471      5.963084
 H      5.182876      5.707549      7.032287
 H      3.241655      3.997993      4.092950
          10
 STEP:          73
 P      4.976222      5.053981      4.938859
 O      4.855111      4.853517      6.738706
 O      6.491909      4.238217      5.046785
 O      3.459381      4.203232      5.021635
 O      5.061169      4.784074      3.135821
 O      5.185462      6.737539      4.900486
 H      5.360919      5.675057      2.931318
 H      6.454811      3.871847      5.967576
 H      5.203806      5.701278      7.026686
 H      3.243704      4.004085      4.085607
          10
 STEP:          74
 P      4.974565      5.054410      4.940734
 O      4.856614      4.850975      6.743704
 O      6.497508      4.238713      5.048113
 O      3.456891      4.205856      5.018256
 O      5.061369      4.781658      3.131417
 O      5.184069      6.738612      4.898510
 H      5.347406      5.675504      2.927562
 H      6.447241      3.864118      5.971018
 H      5.225216      5.696392      7.021727
 H      3.245840      4.010367      4.078420
          10
 STEP:          75
 P      4.972971      5.055074      4.942624
 O      4.858094      4.848430      6.748717
 O      6.503060      4.239059      5.049524
 O      3.454464      4.208474      5.014735
 O      5.061478      4.779187      3.127115
 O      5.182559      6.739179      4.896536
 H      5.334275      5.677619      2.922790
 H      6.440207      3.857444      5.972996
 H      5.247025      5.692676      7.017410
 H      3.248097      4.016870      4.071558
          10
 STEP:          76
 P      4.971445      5.055970      4.944525
 O      4.859562      4.845910      6.753739
 O      6.508547      4.239254      5.051036
 O      3.452100      4.211086      5.011069
 O      5.061496      4.776665      3.122923
 O      5.180932      6.739236      4.894566
 H      5.321502      5.681349      2.917025
 H      6.433797      3.851924      5.973245
 H      5.269069      5.689746      7.013681
 H      3.250500      4.023613      4.065150
          10
 STEP:          77
 P      4.969995      5.057092      4.946429
 O      4.861030      4.843446      6.758769
 O      6.513953      4.239302      5.052656
 O      3.449801      4.213693      5.007260
 O      5.061431      4.774111      3.118842
 O      5.179186      6.738783      4.892605
 H      5.308998      5.686428      2.910350
 H      6.428095      3.847592      5.971659
 H      5.291113      5.687113      7.010450
 H      3.253060      4.030603      4.059266
          10
 STEP:          78
 P      4.968624      5.058437      4.948332
 O      4.862514      4.841073      6.763805
 O      6.519261      4.239210      5.054381
 O      3.447568      4.216297      5.003314
 O      5.061289      4.771551      3.114874
 O      5.177321      6.737821      4.890655
 H      5.296635      5.692411      2.902899
 H      6.423174      3.844408      5.968294
 H      5.312877      5.684248      7.007619
 H      3.255776      4.037833      4.053920
          10
 STEP:          79
 P      4.967338      5.059998      4.950228
 O      4.864032      4.838827      6.768843
 O      6.524456      4.238991      5.056200
 O      3.445405      4.218899      4.999238
 O      5.061082      4.769022      3.111015
 O      5.175338      6.736353      4.888720
 H      5.284271      5.698739      2.894841
 H      6.419090      3.842260      5.963366
 H      5.334064      5.680637      7.005103
 H      3.258636      4.045286      4.049063
          10
 STEP:          80
 P      4.966141      5.061771      4.952113
 O      4.865599      4.836735      6.773882
 O      6.529527      4.238661      5.058089
 O      3.443315      4.221504      4.995045
 O      5.060817      4.766560      3.107261
 O      5.173238      6.734382      4.886804
 H      5.271766      5.704807      2.886361
 H      6.415878      3.840961      5.957243
 H      5.354395      5.675839      7.002837
 H      3.261614      4.052931      4.044592
          10
 STEP:          81
 P      4.965038      5.063749      4.953980
 O      4.867231      4.834821      6.778913
 O      6.534461      4.238241      5.060021
 O      3.441304      4.224115      4.990751
 O      5.060502      4.764201      3.103609
 O      5.171020      6.731916      4.884911
 H      5.259007      5.710031      2.877644
 H      6.413548      3.840265      5.950415
 H      5.373626      5.669513      7.000792
 H      3.264680      4.060730      4.040359
          10
 STEP:          82
 P      4.964030      5.065926      4.955826
 O      4.868937      4.833100      6.783930
 O      6.539249      4.237753      5.061958
 O      3.439376      4.226735      4.986372
 O      5.060145      4.761976      3.100053
 O      5.168686      6.728960      4.883044
 H      5.245911      5.713902      2.868857
 H      6.412085      3.839875      5.943473
 H      5.391575      5.661444      6.998977
 H      3.267799      4.068642      4.036184
          10
 STEP:          83
 P      4.963121      5.068292      4.957646
 O      4.870724      4.831578      6.788921
 O      6.543886      4.237224      5.063861
 O      3.437536      4.229369      4.981925
 O      5.059747      4.759909      3.096592
 O      5.166238      6.725525      4.881208
 H      5.232434      5.716023      2.860143
 H      6.411448      3.839470      5.937054
 H      5.408134      5.651552      6.997435
 H      3.270936      4.076623      4.031876
          10
 STEP:          84
 P      4.962312      5.070842      4.959436
 O      4.872592      4.830252      6.793874
 O      6.548364      4.236676      5.065692
 O      3.435789      4.232021      4.977429
 O      5.059312      4.758014      3.093224
 O      5.163676      6.721622      4.879406
 H      5.218569      5.716142      2.851605
 H      6.411580      3.838730      5.931778
 H      5.423283      5.639896      6.996249
 H      3.274060      4.084633      4.027250
          10
 STEP:          85
 P      4.961605      5.073563      4.961193
 O      4.874536      4.829111      6.798776
 O      6.552680      4.236134      5.067417
 O      3.434140      4.234695      4.972899
 O      5.058839      4.756295      3.089950
 O      5.161003      6.717262      4.877640
 H      5.204342      5.714163      2.843304
 H      6.412415      3.837374      5.928183
 H      5.437096      5.626665      6.995530
 H      3.277150      4.092638      4.022152
          10
 STEP:          86
 P      4.961002      5.076447      4.962914
 O      4.876546      4.828135      6.803612
 O      6.556829      4.235614      5.069010
 O      3.432592      4.237395      4.968347
 O      5.058326      4.754747      3.086772
 O      5.158220      6.712460      4.875915
 H      5.189807      5.710152      2.835255
 H      6.413893      3.835198      5.926642
 H      5.449740      5.612171      6.995416
 H      3.280197      4.100612      4.016473
          10
 STEP:          87
 P      4.960502      5.079481      4.964597
 O      4.878604      4.827300      6.808366
 O      6.560805      4.235129      5.070461
 O      3.431147      4.240124      4.963783
 O      5.057770      4.753353      3.083696
 O      5.155329      6.707233      4.874233
 H      5.175042      5.704339      2.827426
 H      6.415972      3.832102      5.927316
 H      5.461471      5.596823      6.996063
 H      3.283204      4.108541      4.010164
          10
 STEP:          88
 P      4.960106      5.082652      4.966239
 O      4.880688      4.826576      6.813022
 O      6.564602      4.234681      5.071773
 O      3.429808      4.242884      4.959213
 O      5.057170      4.752090      3.080728
 O      5.152333      6.701600      4.872597
 H      5.160134      5.697104      2.819737
 H      6.418633      3.828102      5.930121
 H      5.472620      5.581101      6.997634
 H      3.286192      4.116420      4.003244
          10
 STEP:          89
 P      4.959813      5.085945      4.967840
 O      4.882773      4.825930      6.817563
 O      6.568211      4.234269      5.072961
 O      3.428577      4.245676      4.954639
 O      5.056522      4.750922      3.077879
 O      5.149234      6.695585      4.871009
 H      5.145174      5.688954      2.812071
 H      6.421879      3.823334      5.934747
 H      5.483564      5.565512      7.000288
 H      3.289191      4.124253      3.995795
          10
 STEP:          90
 P      4.959625      5.089345      4.969399
 O      4.884833      4.825332      6.821977
 O      6.571624      4.233883      5.074053
 O      3.427453      4.248502      4.950060
 O      5.055823      4.749812      3.075159
 O      5.146038      6.689211      4.869473
 H      5.130250      5.680483      2.804277
 H      6.425734      3.818024      5.940702
 H      5.494688      5.550538      7.004169
 H      3.292243      4.132050      3.987957
          10
 STEP:          91
 P      4.959539      5.092832      4.970915
 O      4.886843      4.824755      6.826249
 O      6.574833      4.233511      5.075084
 O      3.426438      4.251363      4.945472
 O      5.055072      4.748719      3.072580
 O      5.142746      6.682508      4.867989
 H      5.115433      5.672322      2.796190
 H      6.430227      3.812461      5.947383
 H      5.506339      5.536583      7.009384
 H      3.295398      4.139827      3.979908
          10
 STEP:          92
 P      4.959555      5.096389      4.972388
 O      4.888785      4.824182      6.830370
 O      6.577829      4.233139      5.076089
 O      3.425531      4.254259      4.940873
 O      5.054270      4.747604      3.070151
 O      5.139365      6.675509      4.866560
 H      5.100773      5.665065      2.787650
 H      6.435385      3.806957      5.954149
 H      5.518772      5.523918      7.015998
 H      3.298706      4.147598      3.971848
          10
 STEP:          93
 P      4.959672      5.099993      4.973821
 O      4.890647      4.823605      6.834334
 O      6.580606      4.232753      5.077101
 O      3.424732      4.257192      4.936257
 O      5.053418      4.746434      3.067882
 O      5.135899      6.668248      4.865187
 H      5.086298      5.659198      2.778528
 H      6.441222      3.801819      5.960391
 H      5.532105      5.512643      7.024016
 H      3.302219      4.155375      3.963978
          10
 STEP:          94
 P      4.959888      5.103624      4.975214
 O      4.892428      4.823028      6.838138
 O      6.583160      4.232344      5.078150
 O      3.424041      4.260163      4.931623
 O      5.052520      4.745190      3.065776
 O      5.132353      6.660767      4.863871
 H      5.072014      5.655024      2.768747
 H      6.447730      3.797312      5.965583
 H      5.546300      5.502683      7.033379
 H      3.305983      4.163168      3.956479
          10
 STEP:          95
 P      4.960202      5.107256      4.976570
 O      4.894137      4.822463      6.841783
 O      6.585488      4.231905      5.079256
 O      3.423460      4.263176      4.926970
 O      5.051580      4.743864      3.063834
 O      5.128733      6.653110      4.862613
 H      5.057912      5.652618      2.758307
 H      6.454882      3.793649      5.969318
 H      5.561154      5.493799      7.043969
 H      3.310036      4.170976      3.949500
          10
 STEP:          96
 P      4.960611      5.110865      4.977890
 O      4.895791      4.821933      6.845273
 O      6.587591      4.231433      5.080429
 O      3.422988      4.266236      4.922297
 O      5.050601      4.742464      3.062049
 O      5.125043      6.645323      4.861413
 H      5.043976      5.651818      2.747289
 H      6.462626      3.790971      5.971336
 H      5.576335      5.485635      7.055612
 H      3.314408      4.178794      3.943141
          10
 STEP:          97
 P      4.961112      5.114423      4.979179
 O      4.897414      4.821462      6.848618
 O      6.589469      4.230930      5.081672
 O      3.422627      4.269349      4.917605
 O      5.049589      4.741011      3.060410
 O      5.121290      6.637459      4.860269
 H      5.030198      5.652253      2.735853
 H      6.470889      3.789342      5.971532
 H      5.591419      5.477771      7.068096
 H      3.319116      4.186607      3.937447
          10
 STEP:          98
 P      4.961703      5.117902      4.980439
 O      4.899033      4.821077      6.851825
 O      6.591126      4.230405      5.082974
 O      3.422378      4.272518      4.912898
 O      5.048544      4.739534      3.058903
 O      5.117479      6.629573      4.859180
 H      5.016581      5.653400      2.724221
 H      6.479578      3.788744      5.969964
 H      5.605949      5.469778      7.081184
 H      3.324169      4.194392      3.932406
          10
 STEP:          99
 P      4.962380      5.121273      4.981674
 O      4.900671      4.820801      6.854906
 O      6.592567      4.229867      5.084318
 O      3.422243      4.275745      4.908186
 O      5.047470      4.738069      3.057509
 O      5.113619      6.621724      4.858145
 H      5.003147      5.654661      2.712652
 H      6.488583      3.789076      5.966850
 H      5.619481      5.461265      7.094637
 H      3.329563      4.202123      3.927951
          10
 STEP:         100
 P      4.963142      5.124504      4.982888
 O      4.902350      4.820650      6.857871
 O      6.593796      4.229332      5.085675
 O      3.422225      4.279030      4.903481
 O      5.046369      4.736650      3.056209
 O      5.109718      6.613972      4.857162
 H      4.989934      5.655440      2.701418
 H      6.497781      3.790162      5.962561
 H      5.631626      5.451917      7.108225
 H      3.335287      4.209767      3.923962
          10
 STEP:         101
 P      4.963984      5.127564      4.984085
 O      4.904086      4.820637      6.860730
 O      6.594818      4.228819      5.087011
 O      3.422325      4.282375      4.898801
 O      5.045240      4.735307      3.054986
 O      5.105785      6.606381      4.856228
 H      4.976991      5.655201      2.690773
 H      6.507043      3.791759      5.957593
 H      5.642086      5.441515      7.121743
 H      3.341325      4.217289      3.920282
          10
 STEP:         102
 P      4.964903      5.130421      4.985270
 O      4.905887      4.820764      6.863490
 O      6.595640      4.228349      5.088285
 O      3.422546      4.285779      4.894163
 O      5.044087      4.734065      3.053824
 O      5.101829      6.599014      4.855340
 H      4.964377      5.653520      2.680936
 H      6.516239      3.793580      5.952536
 H      5.650674      5.429947      7.135019
 H      3.347655      4.224652      3.916728
          10
 STEP:         103
 P      4.965895      5.133041      4.986446
 O      4.907754      4.821028      6.866154
 O      6.596266      4.227946      5.089454
 O      3.422889      4.289244      4.889585
 O      5.042910      4.732937      3.052709
 O      5.097857      6.591937      4.854494
 H      4.952145      5.650111      2.672074
 H      6.525248      3.795316      5.948017
 H      5.657330      5.417216      7.147928
 H      3.354257      4.231821      3.913113
          10
 STEP:         104
 P      4.966958      5.135394      4.987620
 O      4.909679      4.821418      6.868724
 O      6.596701      4.227630      5.090478
 O      3.423358      4.292770      4.885087
 O      5.041712      4.731929      3.051633
 O      5.093877      6.585214      4.853688
 H      4.940342      5.644851      2.664289
 H      6.533960      3.796677      5.944634
 H      5.662126      5.403431      7.160391
 H      3.361109      4.238761      3.909262
          10
 STEP:         105
 P      4.968088      5.137446      4.988794
 O      4.911645      4.821919      6.871196
 O      6.596949      4.227420      5.091321
 O      3.423954      4.296357      4.880683
 O      5.040494      4.731035      3.050590
 O      5.089897      6.578907      4.852917
 H      4.929002      5.637781      2.657615
 H      6.542285      3.797426      5.942876
 H      5.665266      5.388800      7.172385
 H      3.368196      4.245441      3.905035
          10
 STEP:         106
 P      4.969282      5.139168      4.989975
 O      4.913628      4.822509      6.873563
 O      6.597013      4.227327      5.091961
 O      3.424677      4.300007      4.876386
 O      5.039261      4.730241      3.049581
 O      5.085923      6.573077      4.852177
 H      4.918137      5.629105      2.652010
 H      6.550151      3.797421      5.943048
 H      5.667076      5.373616      7.183940
 H      3.375505      4.251833      3.900337
          10
 STEP:         107
 P      4.970537      5.140532      4.991167
 O      4.915598      4.823162      6.875817
 O      6.596894      4.227357      5.092390
 O      3.425529      4.303717      4.872204
 O      5.038019      4.729521      3.048609
 O      5.081961      6.567780      4.851463
 H      4.907736      5.619182      2.647362
 H      6.557510      3.796636      5.945226
 H      5.667986      5.358235      7.195136
 H      3.383030      4.257916      3.895133
          10
 STEP:         108
 P      4.971849      5.141512      4.992375
 O      4.917518      4.823853      6.877946
 O      6.596595      4.227504      5.092614
 O      3.426509      4.307486      4.868143
 O      5.036773      4.728842      3.047682
 O      5.078017      6.563070      4.850771
 H      4.897762      5.608501      2.643493
 H      6.564322      3.795171      5.949238
 H      5.668497      5.343047      7.206095
 H      3.390769      4.263671      3.889452
          10
 STEP:         109
 P      4.973218      5.142086      4.993602
 O      4.919352      4.824552      6.879936
 O      6.596117      4.227759      5.092653
 O      3.427618      4.311314      4.864202
 O      5.035533      4.728167      3.046812
 O      5.074095      6.558991      4.850096
 H      4.888151      5.597648      2.640171
 H      6.570559      3.793236      5.954695
 H      5.669135      5.328440      7.216959
 H      3.398725      4.269085      3.883381
          10
 STEP:         110
 P      4.974640      5.142237      4.994854
 O      4.921065      4.825237      6.881777
 O      6.595461      4.228102      5.092539
 O      3.428855      4.315196      4.860380
 O      5.034309      4.727453      3.046010
 O      5.070199      6.555583      4.849435
 H      4.878823      5.587254      2.637137
 H      6.576193      3.791120      5.961050
 H      5.670389      5.314760      7.227868
 H      3.406901      4.274148      3.877056
          10
 STEP:         111
 P      4.976115      5.141953      4.996133
 O      4.922629      4.825888      6.883458
 O      6.594629      4.228516      5.092307
 O      3.430218      4.319130      4.856671
 O      5.033109      4.726660      3.045290
 O      5.066333      6.552877      4.848784
 H      4.869683      5.577934      2.634129
 H      6.581196      3.789149      5.967678
 H      5.672655      5.302272      7.238930
 H      3.415303      4.278851      3.870650
          10
 STEP:         112
 P      4.977640      5.141225      4.997443
 O      4.924025      4.826493      6.884975
 O      6.593625      4.228979      5.091993
 O      3.431707      4.323112      4.853070
 O      5.031946      4.725754      3.044663
 O      5.062500      6.550895      4.848140
 H      4.860643      5.570209      2.630920
 H      6.585537      3.787647      5.973948
 H      5.676174      5.291129      7.250192
 H      3.423934      4.283191      3.864349
          10
 STEP:         113
 P      4.979214      5.140054      4.998786
 O      4.925245      4.827047      6.886328
 O      6.592451      4.229473      5.091630
 O      3.433321      4.327136      4.849570
 O      5.030826      4.724711      3.044133
 O      5.058702      6.549646      4.847503
 H      4.851635      5.564443      2.627357
 H      6.589184      3.786906      5.979291
 H      5.680997      5.281362      7.261614
 H      3.432793      4.287162      3.858341
          10
 STEP:         114
 P      4.980837      5.138443      5.000162
 O      4.926295      4.827554      6.887525
 O      6.591111      4.229981      5.091245
 O      3.435057      4.331196      4.846167
 O      5.029757      4.723518      3.043700
 O      5.054941      6.549133      4.846871
 H      4.842628      5.560785      2.623388
 H      6.592106      3.787156      5.983247
 H      5.686981      5.272879      7.273065
 H      3.441877      4.290763      3.852791
          10
 STEP:         115
 P      4.982509      5.136404      5.001573
 O      4.927193      4.828022      6.888577
 O      6.589608      4.230493      5.090856
 O      3.436914      4.335288      4.842858
 O      5.028742      4.722180      3.043357
 O      5.051217      6.549346      4.846246
 H      4.833637      5.559154      2.619075
 H      6.594279      3.788554      5.985499
 H      5.693813      5.265497      7.284331
 H      3.451175      4.293989      3.847837
          10
 STEP:         116
 P      4.984228      5.133953      5.003019
 O      4.927961      4.828465      6.889502
 O      6.587946      4.231000      5.090471
 O      3.438891      4.339403      4.839643
 O      5.027780      4.720713      3.043089
 O      5.047533      6.550266      4.845628
 H      4.824729      5.559257      2.614587
 H      6.595684      3.791171      5.985887
 H      5.701063      5.258973      7.295134
 H      3.460673      4.296838      3.843569
          10
 STEP:         117
 P      4.985994      5.131112      5.004497
 O      4.928630      4.828894      6.890318
 O      6.586127      4.231501      5.090088
 O      3.440986      4.343536      4.836522
 O      5.026868      4.719144      3.042875
 O      5.043888      6.551865      4.845021
 H      4.816013      5.560638      2.610180
 H      6.596314      3.794992      5.984424
 H      5.708245      5.253043      7.305168
 H      3.470351      4.299304      3.840031
          10
 STEP:         118
 P      4.987808      5.127909      5.006007
 O      4.929228      4.829324      6.891045
 O      6.584155      4.232000      5.089697
 O      3.443198      4.347680      4.833499
 O      5.026003      4.717504      3.042694
 O      5.040282      6.554105      4.844428
 H      4.807629      5.562748      2.606159
 H      6.596177      3.799912      5.981287
 H      5.714876      5.247459      7.314127
 H      3.480182      4.301383      3.837217
          10
 STEP:         119
 P      4.989668      5.124374      5.007545
 O      4.929780      4.829765      6.891698
 O      6.582032      4.232503      5.089277
 O      3.445524      4.351829      4.830581
 O      5.025177      4.715829      3.042522
 O      5.036716      6.556942      4.843854
 H      4.799727      5.565015      2.602839
 H      6.595291      3.805750      5.976817
 H      5.720531      5.242013      7.321740
 H      3.490137      4.303067      3.835072
          10
 STEP:         120
 P      4.991574      5.120544      5.009108
 O      4.930307      4.830224      6.892293
 O      6.579759      4.233024      5.088798
 O      3.447961      4.355977      4.827776
 O      5.024384      4.714149      3.042337
 O      5.033190      6.560325      4.843303
 H      4.792456      5.566910      2.600514
 H      6.593692      3.812253      5.971495
 H      5.724879      5.236553      7.327788
 H      3.500181      4.304347      3.833500
          10
 STEP:         121
 P      4.993524      5.116455      5.010692
 O      4.930823      4.830704      6.892837
 O      6.577340      4.233576      5.088226
 O      3.450505      4.360117      4.825093
 O      5.023620      4.712491      3.042122
 O      5.029704      6.564200      4.842783
 H      4.785944      5.567996      2.599428
 H      6.591426      3.819116      5.965912
 H      5.727711      5.230995      7.332126
 H      3.510278      4.305213      3.832370
          10
 STEP:         122
 P      4.995517      5.112148      5.012292
 O      4.931333      4.831202      6.893334
 O      6.574776      4.234176      5.087523
 O      3.453150      4.364241      4.822542
 O      5.022882      4.710871      3.041862
 O      5.026260      6.568506      4.842299
 H      4.780293      5.567957      2.599755
 H      6.588550      3.826010      5.960714
 H      5.728951      5.225324      7.334690
 H      3.520389      4.305654      3.831531
          10
 STEP:         123
 P      4.997550      5.107664      5.013905
 O      4.931834      4.831714      6.893783
 O      6.572068      4.234837      5.086651
 O      3.455888      4.368341      4.820136
 O      5.022169      4.709301      3.041551
 O      5.022858      6.573183      4.841857
 H      4.775562      5.566622      2.601591
 H      6.585127      3.832610      5.956536
 H      5.728666      5.219597      7.335504
 H      3.530475      4.305660      3.830825
          10
 STEP:         124
 P      4.999622      5.103045      5.015524
 O      4.932313      4.832230      6.894176
 O      6.569220      4.235571      5.085581
 O      3.458714      4.372408      4.817884
 O      5.021482      4.707780      3.041184
 O      5.019501      6.578168      4.841465
 H      4.771773      5.563974      2.604946
 H      6.581228      3.838640      5.953924
 H      5.727061      5.213936      7.334678
 H      3.540499      4.305222      3.830098
          10
 STEP:         125
 P      5.001728      5.098333      5.017145
 O      4.932752      4.832736      6.894502
 O      6.566235      4.236383      5.084293
 O      3.461621      4.376432      4.815795
 O      5.020826      4.706299      3.040766
 O      5.016191      6.583400      4.841130
 H      4.768899      5.560151      2.609746
 H      6.576919      3.843904      5.953251
 H      5.724471      5.208523      7.332403
 H      3.550421      4.304335      3.829220
          10
 STEP:         126
 P      5.003865      5.093570      5.018763
 O      4.933125      4.833215      6.894745
 O      6.563116      4.237271      5.082783
 O      3.464601      4.380404      4.813878
 O      5.020207      4.704841      3.040303
 O      5.012931      6.588818      4.840857
 H      4.766868      5.555439      2.615836
 H      6.572267      3.848312      5.954661
 H      5.721335      5.203587      7.328938
 H      3.560204      4.302998      3.828089
          10
 STEP:         127
 P      5.006028      5.088796      5.020373
 O      4.933401      4.833652      6.894888
 O      6.559870      4.238224      5.081063
 O      3.467648      4.384314      4.812135
 O      5.019635      4.703378      3.039808
 O      5.009724      6.594362      4.840654
 H      4.765569      5.550256      2.622993
 H      6.567337      3.851890      5.958037
 H      5.718168      5.199388      7.324587
 H      3.569814      4.301216      3.826648
          10
 STEP:         128
 P      5.008212      5.084051      5.021969
 O      4.933549      4.834026      6.894910
 O      6.556504      4.239225      5.079160
 O      3.470755      4.388151      4.810567
 O      5.019120      4.701879      3.039297
 O      5.006574      6.599976      4.840524
 H      4.764857      5.545119      2.630943
 H      6.562188      3.854767      5.963026
 H      5.715504      5.196193      7.319674
 H      3.579213      4.299002      3.824883
          10
 STEP:         129
 P      5.010411      5.079373      5.023547
 O      4.933540      4.834321      6.894796
 O      6.553026      4.240252      5.077113
 O      3.473913      4.391906      4.809174
 O      5.018674      4.700309      3.038785
 O      5.003484      6.605605      4.840474
 H      4.764566      5.540605      2.639385
 H      6.556878      3.857150      5.969092
 H      5.713838      5.194246      7.314502
 H      3.588367      4.296379      3.822827
          10
 STEP:         130
 P      5.012619      5.074797      5.025102
 O      4.933354      4.834524      6.894532
 O      6.549445      4.241279      5.074966
 O      3.477117      4.395567      4.807949
 O      5.018310      4.698633      3.038290
 O      5.000458      6.611198      4.840505
 H      4.764527      5.537285      2.648028
 H      6.551464      3.859283      5.975593
 H      5.713557      5.193744      7.309318
 H      3.597244      4.293376      3.820553
          10
 STEP:         131
 P      5.014828      5.070358      5.026629
 O      4.932980      4.834626      6.894113
 O      6.545771      4.242280      5.072767
 O      3.480359      4.399124      4.806887
 O      5.018036      4.696823      3.037825
 O      4.997501      6.616706      4.840622
 H      4.764595      5.535654      2.656617
 H      6.546003      3.861417      5.981863
 H      5.714876      5.194803      7.304278
 H      3.605812      4.290034      3.818167
          10
 STEP:         132
 P      5.017030      5.066088      5.028123
 O      4.932421      4.834625      6.893539
 O      6.542016      4.243231      5.070560
 O      3.483631      4.402564      4.805978
 O      5.017861      4.694859      3.037398
 O      4.994616      6.622085      4.840826
 H      4.764662      5.536060      2.664973
 H      6.540552      3.863776      5.987283
 H      5.717805      5.197444      7.299434
 H      3.614039      4.286400      3.815795
          10
 STEP:         133
 P      5.019219      5.062015      5.029580
 O      4.931694      4.834525      6.892819
 O      6.538192      4.244108      5.068383
 O      3.486926      4.405877      4.805213
 O      5.017788      4.692733      3.037012
 O      4.991810      6.627293      4.841121
 H      4.764682      5.538645      2.673015
 H      6.535171      3.866538      5.991336
 H      5.722135      5.201590      7.294726
 H      3.621899      4.282530      3.813574
          10
 STEP:         134
 P      5.021386      5.058169      5.030995
 O      4.930826      4.834335      6.891966
 O      6.534310      4.244894      5.066265
 O      3.490236      4.409052      4.804583
 O      5.017815      4.690453      3.036664
 O      4.989085      6.632294      4.841509
 H      4.764676      5.543314      2.680760
 H      6.529923      3.869820      5.993641
 H      5.727475      5.207074      7.290007
 H      3.629362      4.278483      3.811639
          10
 STEP:         135
 P      5.023521      5.054574      5.032363
 O      4.929857      4.834071      6.890999
 O      6.530384      4.245574      5.064227
 O      3.493554      4.412077      4.804080
 O      5.017938      4.688043      3.036343
 O      4.986448      6.637054      4.841990
 H      4.764727      5.549749      2.688318
 H      6.524872      3.873672      5.993973
 H      5.733299      5.213668      7.285074
 H      3.636406      4.274320      3.810112
          10
 STEP:         136
 P      5.025616      5.051254      5.033681
 O      4.928826      4.833748      6.889936
 O      6.526427      4.246138      5.062278
 O      3.496871      4.414941      4.803695
 O      5.018147      4.685534      3.036037
 O      4.983904      6.641543      4.842567
 H      4.764967      5.557454      2.695859
 H      6.520086      3.878073      5.992277
 H      5.739022      5.221105      7.279705
 H      3.643007      4.270104      3.809096
          10
 STEP:         137
 P      5.027661      5.048229      5.034943
 O      4.927775      4.833384      6.888796
 O      6.522453      4.246579      5.060416
 O      3.500179      4.417634      4.803422
 O      5.018434      4.682969      3.035729
 O      4.981456      6.645736      4.843240
 H      4.765555      5.565817      2.703584
 H      6.515638      3.882937      5.988665
 H      5.744062      5.229112      7.273692
 H      3.649144      4.265893      3.808667
          10
 STEP:         138
 P      5.029648      5.045520      5.036146
 O      4.926743      4.832995      6.887594
 O      6.518475      4.246895      5.058632
 O      3.503470      4.420146      4.803257
 O      5.018788      4.680391      3.035404
 O      4.979111      6.649610      4.844011
 H      4.766653      5.574192      2.711690
 H      6.511602      3.888111      5.983413
 H      5.747895      5.237438      7.266868
 H      3.654795      4.261744      3.808868
          10
 STEP:         139
 P      5.031565      5.043143      5.037286
 O      4.925760      4.832595      6.886342
 O      6.514509      4.247089      5.056906
 O      3.506735      4.422468      4.803196
 O      5.019199      4.677842      3.035051
 O      4.976873      6.653144      4.844878
 H      4.768407      5.581962      2.720344
 H      6.508055      3.893389      5.976942
 H      5.750101      5.245869      7.259127
 H      3.659942      4.257704      3.809712
          10
 STEP:         140
 P      5.033403      5.041114      5.038359
 O      4.924851      4.832195      6.885047
 O      6.510566      4.247164      5.055210
 O      3.509968      4.424593      4.803239
 O      5.019661      4.675358      3.034659
 O      4.974747      6.656323      4.845842
 H      4.770936      5.588597      2.729660
 H      6.505074      3.898521      5.969793
 H      5.750386      5.254247      7.250428
 H      3.664567      4.253813      3.811180
          10
 STEP:         141
 P      5.035153      5.039445      5.039361
 O      4.924032      4.831803      6.883711
 O      6.506662      4.247127      5.053511
 O      3.513158      4.426512      4.803386
 O      5.020166      4.672968      3.034222
 O      4.972737      6.659131      4.846903
 H      4.774316      5.593690      2.739697
 H      6.502733      3.903234      5.962587
 H      5.748598      5.262480      7.240806
 H      3.668652      4.250100      3.813219
          10
 STEP:         142
 P      5.036805      5.038146      5.040290
 O      4.923307      4.831421      6.882332
 O      6.502810      4.246986      5.051777
 O      3.516300      4.428221      4.803639
 O      5.020715      4.670693      3.033739
 O      4.970848      6.661558      4.848060
 H      4.778583      5.596983      2.750448
 H      6.501103      3.907254      5.955964
 H      5.744734      5.270547      7.230362
 H      3.672182      4.246588      3.815752
          10
 STEP:         143
 P      5.038350      5.037228      5.041142
 O      4.922674      4.831047      6.880904
 O      6.499023      4.246747      5.049976
 O      3.519386      4.429715      4.804002
 O      5.021306      4.668544      3.033211
 O      4.969085      6.663593      4.849312
 H      4.783723      5.598382      2.761841
 H      6.500245      3.910332      5.950517
 H      5.738934      5.278501      7.219264
 H      3.675142      4.243286      3.818676
          10
 STEP:         144
 P      5.039780      5.036696      5.041916
 O      4.922122      4.830677      6.879418
 O      6.495315      4.246414      5.048084
 O      3.522406      4.430990      4.804481
 O      5.021944      4.666520      3.032644
 O      4.967450      6.665230      4.850658
 H      4.789684      5.597957      2.773751
 H      6.500210      3.912279      5.946711
 H      5.731471      5.286474      7.207736
 H      3.677522      4.240196      3.821873
          10
 STEP:         145
 P      5.041087      5.036554      5.042610
 O      4.921632      4.830299      6.877861
 O      6.491696      4.245988      5.046088
 O      3.525355      4.432043      4.805080
 O      5.022634      4.664613      3.032047
 O      4.965947      6.666463      4.852098
 H      4.796369      5.595946      2.785998
 H      6.501033      3.912987      5.944820
 H      5.722728      5.294662      7.196043
 H      3.679313      4.237313      3.825213
          10
 STEP:         146
 P      5.042265      5.036804      5.043223
 O      4.921181      4.829902      6.876221
 O      6.488182      4.245464      5.043990
 O      3.528224      4.432874      4.805806
 O      5.023383      4.662803      3.031430
 O      4.964580      6.667288      4.853629
 H      4.803653      5.592733      2.798364
 H      6.502729      3.912447      5.944880
 H      5.713166      5.303320      7.184475
 H      3.680512      4.234626      3.828563
          10
 STEP:         147
 P      5.043306      5.037445      5.043754
 O      4.920743      4.829470      6.874485
 O      6.484783      4.244832      5.041806
 O      3.531005      4.433481      4.806665
 O      5.024201      4.661064      3.030805
 O      4.963351      6.667705      4.855251
 H      4.811383      5.588825      2.810605
 H      6.505287      3.910752      5.946687
 H      5.703277      5.312733      7.173328
 H      3.681117      4.232121      3.831797
          10
 STEP:         148
 P      5.044207      5.038476      5.044204
 O      4.920294      4.828988      6.872640
 O      6.481513      4.244078      5.039563
 O      3.533690      4.433863      4.807663
 O      5.025097      4.659367      3.030186
 O      4.962264      6.667715      4.856961
 H      4.819397      5.584812      2.822463
 H      6.508669      3.908082      5.949828
 H      5.693527      5.323190      7.162877
 H      3.681134      4.229784      3.834799
          10
 STEP:         149
 P      5.044963      5.039891      5.044574
 O      4.919816      4.828445      6.870680
 O      6.478384      4.243186      5.037297
 O      3.536270      4.434019      4.808802
 O      5.026081      4.657678      3.029584
 O      4.961320      6.667319      4.858759
 H      4.827533      5.581309      2.833691
 H      6.512811      3.904680      5.953741
 H      5.684294      5.334937      7.153354
 H      3.680571      4.227603      3.837478
          10
 STEP:         150
 P      5.045572      5.041682      5.044864
 O      4.919296      4.827835      6.868600
 O      6.475409      4.242139      5.035049
 O      3.538739      4.433950      4.810084
 O      5.027159      4.655968      3.029009
 O      4.960522      6.666524      4.860641
 H      4.835651      5.578886      2.844065
 H      6.517626      3.900825      5.957797
 H      5.675813      5.348143      7.144925
 H      3.679443      4.225572      3.839768
          10
 STEP:         151
 P      5.046032      5.043840      5.045077
 O      4.918736      4.827157      6.866401
 O      6.472601      4.240920      5.032856
 O      3.541090      4.433655      4.811511
 O      5.028338      4.654215      3.028470
 O      4.959871      6.665336      4.862606
 H      4.843640      5.577990      2.853401
 H      6.523004      3.896802      5.961368
 H      5.668137      5.362860      7.137679
 H      3.677768      4.223690      3.841639
          10
 STEP:         152
 P      5.046341      5.046353      5.045214
 O      4.918148      4.826422      6.864089
 O      6.469970      4.239515      5.030753
 O      3.543315      4.433135      4.813079
 O      5.029620      4.652409      3.027970
 O      4.959369      6.663765      4.864651
 H      4.851439      5.578881      2.861567
 H      6.528830      3.892878      5.963890
 H      5.661130      5.379004      7.131626
 H      3.675571      4.221966      3.843091
          10
 STEP:         153
 P      5.046499      5.049209      5.045279
 O      4.917553      4.825647      6.861672
 O      6.467525      4.237914      5.028766
 O      3.545408      4.432390      4.814784
 O      5.031004      4.650554      3.027512
 O      4.959018      6.661824      4.866773
 H      4.859031      5.581587      2.868483
 H      6.534979      3.889282      5.964908
 H      5.654492      5.396358      7.126707
 H      3.672880      4.220415      3.844164
          10
 STEP:         154
 P      5.046508      5.052390      5.045273
 O      4.916980      4.824856      6.859164
 O      6.465275      4.236110      5.026913
 O      3.547364      4.431419      4.816620
 O      5.032486      4.648668      3.027094
 O      4.958818      6.659527      4.868969
 H      4.866445      5.585903      2.874120
 H      6.541337      3.886193      5.964104
 H      5.647806      5.414593      7.122808
 H      3.669726      4.219060      3.844927
          10
 STEP:         155
 P      5.046368      5.055880      5.045199
 O      4.916461      4.824080      6.856578
 O      6.463225      4.234102      5.025201
 O      3.549179      4.430224      4.818580
 O      5.034061      4.646781      3.026712
 O      4.958769      6.656892      4.871235
 H      4.873743      5.591420      2.878488
 H      6.547797      3.883729      5.961319
 H      5.640595      5.433305      7.119784
 H      3.666147      4.217930      3.845475
          10
 STEP:         156
 P      5.046083      5.059658      5.045059
 O      4.916028      4.823349      6.853928
 O      6.461377      4.231893      5.023628
 O      3.550847      4.428804      4.820653
 O      5.035721      4.644934      3.026363
 O      4.958873      6.653940      4.873568
 H      4.881008      5.597588      2.881622
 H      6.554271      3.881946      5.956560
 H      5.632388      5.452056      7.117482
 H      3.662182      4.217057      3.845921
          10
 STEP:         157
 P      5.045655      5.063703      5.044858
 O      4.915707      4.822693      6.851227
 O      6.459731      4.229492      5.022181
 O      3.552367      4.427161      4.822831
 O      5.037458      4.643169      3.026040
 O      4.959129      6.650693      4.875964
 H      4.888323      5.603786      2.883571
 H      6.560695      3.880832      5.950001
 H      5.622765      5.470417      7.115754
 H      3.657873      4.216472      3.846390
          10
 STEP:         158
 P      5.045089      5.067991      5.044596
 O      4.915521      4.822141      6.848486
 O      6.458285      4.226912      5.020837
 O      3.553734      4.425297      4.825103
 O      5.039264      4.641529      3.025739
 O      4.959537      6.647177      4.878417
 H      4.895768      5.609397      2.884386
 H      6.567027      3.880311      5.941977
 H      5.611390      5.488003      7.114475
 H      3.653262      4.216205      3.847004
          10
 STEP:         159
 P      5.044389      5.072496      5.044278
 O      4.915484      4.821714      6.845715
 O      6.457032      4.224170      5.019563
 O      3.554947      4.423214      4.827460
 O      5.041133      4.640054      3.025456
 O      4.960095      6.643423      4.880924
 H      4.903403      5.613871      2.884109
 H      6.573257      3.880250      5.932971
 H      5.598038      5.504502      7.113548
 H      3.648393      4.216279      3.847879
          10
 STEP:         160
 P      5.043561      5.077191      5.043906
 O      4.915604      4.821430      6.842920
 O      6.455964      4.221290      5.018321
 O      3.556004      4.420916      4.829894
 O      5.043059      4.638775      3.025190
 O      4.960804      6.639462      4.883479
 H      4.911268      5.616762      2.882773
 H      6.579396      3.880468      5.923587
 H      5.582598      5.519695      7.112915
 H      3.643307      4.216708      3.849113
          10
 STEP:         161
 P      5.042610      5.082045      5.043482
 O      4.915879      4.821298      6.840106
 O      6.455067      4.218294      5.017066
 O      3.556906      4.418407      4.832397
 O      5.045036      4.637713      3.024938
 O      4.961661      6.635329      4.886077
 H      4.919383      5.617770      2.880392
 H      6.585477      3.880752      5.914501
 H      5.565079      5.533471      7.112559
 H      3.638043      4.217495      3.850778
          10
 STEP:         162
 P      5.041544      5.087028      5.043011
 O      4.916303      4.821321      6.837277
 O      6.454330      4.215209      5.015753
 O      3.557651      4.415692      4.834963
 O      5.047063      4.636883      3.024701
 O      4.962664      6.631064      4.888713
 H      4.927743      5.616750      2.876965
 H      6.591548      3.880890      5.906406
 H      5.545597      5.545832      7.112503
 H      3.632636      4.218633      3.852918
          10
 STEP:         163
 P      5.040370      5.092105      5.042494
 O      4.916861      4.821493      6.834432
 O      6.453736      4.212059      5.014340
 O      3.558241      4.412777      4.837589
 O      5.049136      4.636287      3.024481
 O      4.963810      6.626707      4.891380
 H      4.936327      5.613725      2.872468
 H      6.597653      3.880692      5.899925
 H      5.524366      5.556901      7.112812
 H      3.627118      4.220101      3.855543
          10
 STEP:         164
 P      5.039096      5.097242      5.041935
 O      4.917534      4.821801      6.831570
 O      6.453272      4.208863      5.012797
 O      3.558678      4.409671      4.840273
 O      5.051254      4.635915      3.024281
 O      4.965097      6.622304      4.894072
 H      4.945094      5.608882      2.866859
 H      6.603821      3.880028      5.895538
 H      5.501679      5.566910      7.113586
 H      3.621515      4.221866      3.858626
          10
 STEP:         165
 P      5.037731      5.102402      5.041337
 O      4.918299      4.822228      6.828689
 O      6.452924      4.205638      5.011104
 O      3.558963      4.406381      4.843013
 O      5.053418      4.635749      3.024107
 O      4.966520      6.617901      4.896784
 H      4.953996      5.602566      2.860078
 H      6.610048      3.878853      5.893501
 H      5.477878      5.576187      7.114956
 H      3.615848      4.223885      3.862108
          10
 STEP:         166
 P      5.036282      5.107549      5.040704
 O      4.919133      4.822750      6.825783
 O      6.452683      4.202393      5.009259
 O      3.559101      4.402917      4.845812
 O      5.055627      4.635763      3.023966
 O      4.968075      6.613550      4.899509
 H      4.962975      5.595251      2.852045
 H      6.616287      3.877219      5.893815
 H      5.453327      5.585130      7.117074
 H      3.610133      4.226106      3.865899
          10
 STEP:         167
 P      5.034760      5.112642      5.040040
 O      4.920012      4.823341      6.822849
 O      6.452540      4.199131      5.007276
 O      3.559094      4.399289      4.848673
 O      5.057881      4.635922      3.023866
 O      4.969758      6.609302      4.902239
 H      4.971972      5.587511      2.842667
 H      6.622441      3.875274      5.896221
 H      5.428372      5.594160      7.120089
 H      3.604380      4.228469      3.869883
          10
 STEP:         168
 P      5.033173      5.117644      5.039347
 O      4.920916      4.823979      6.819885
 O      6.452491      4.195849      5.005182
 O      3.558948      4.395508      4.851598
 O      5.060181      4.636191      3.023817
 O      4.971562      6.605213      4.904969
 H      4.980935      5.579961      2.831846
 H      6.628374      3.873241      5.900249
 H      5.403305      5.603672      7.124136
 H      3.598596      4.230913      3.873929
          10
 STEP:         169
 P      5.031530      5.122516      5.038629
 O      4.921830      4.824644      6.816889
 O      6.452533      4.192544      5.003013
 O      3.558666      4.391584      4.854592
 O      5.062525      4.636533      3.023828
 O      4.973482      6.601338      4.907691
 H      4.989822      5.573188      2.819487
 H      6.633920      3.871384      5.905290
 H      5.378327      5.613974      7.129303
 H      3.592785      4.233376      3.877900
          10
 STEP:         170
 P      5.029841      5.127219      5.037889
 O      4.922746      4.825326      6.813865
 O      6.452662      4.189207      5.000809
 O      3.558255      4.387529      4.857657
 O      5.064912      4.636920      3.023909
 O      4.975512      6.597733      4.910399
 H      4.998609      5.567676      2.805517
 H      6.638904      3.869980      5.910679
 H      5.353533      5.625229      7.135614
 H      3.586948      4.235799      3.881666
          10
 STEP:         171
 P      5.028114      5.131715      5.037129
 O      4.923664      4.826024      6.810823
 O      6.452877      4.185835      4.998609
 O      3.557720      4.383352      4.860794
 O      5.067338      4.637332      3.024065
 O      4.977645      6.594455      4.913087
 H      5.007289      5.563729      2.789907
 H      6.643157      3.869285      5.915772
 H      5.328907      5.637424      7.143011
 H      3.581083      4.238129      3.885118
          10
 STEP:         172
 P      5.026358      5.135969      5.036353
 O      4.924588      4.826752      6.807774
 O      6.453174      4.182421      4.996446
 O      3.557068      4.379065      4.864004
 O      5.069798      4.637764      3.024302
 O      4.979876      6.591559      4.915748
 H      5.015874      5.561423      2.772686
 H      6.646536      3.869515      5.920005
 H      5.304341      5.650359      7.151347
 H      3.575189      4.240320      3.888173
          10
 STEP:         173
 P      5.024581      5.139946      5.035560
 O      4.925528      4.827528      6.804738
 O      6.453547      4.178966      4.994350
 O      3.556306      4.374676      4.867284
 O      5.072287      4.638227      3.024618
 O      4.982199      6.589096      4.918379
 H      5.024391      5.560584      2.753962
 H      6.648929      3.870825      5.922940
 H      5.279664      5.663670      7.160395
 H      3.569265      4.242337      3.890793
          10
 STEP:         174
 P      5.022790      5.143616      5.034753
 O      4.926495      4.828383      6.801738
 O      6.453989      4.175472      4.992337
 O      3.555440      4.370194      4.870626
 O      5.074798      4.638743      3.025006
 O      4.984608      6.587117      4.920973
 H      5.032874      5.560822      2.733923
 H      6.650270      3.873309      5.924289
 H      5.254684      5.676878      7.169867
 H      3.563311      4.244153      3.892981
          10
 STEP:         175
 P      5.020994      5.146949      5.033931
 O      4.927499      4.829345      6.798795
 O      6.454490      4.171945      4.990417
 O      3.554478      4.365628      4.874022
 O      5.077325      4.639344      3.025457
 O      4.987098      6.585665      4.923528
 H      5.041357      5.561581      2.712833
 H      6.650538      3.876991      5.923932
 H      5.229222      5.689444      7.179438
 H      3.557329      4.245748      3.894786
          10
 STEP:         176
 P      5.019197      5.149921      5.033094
 O      4.928549      4.830446      6.795935
 O      6.455037      4.168394      4.988588
 O      3.553427      4.360986      4.877460
 O      5.079861      4.640069      3.025957
 O      4.989667      6.584779      4.926038
 H      5.049870      5.562226      2.691015
 H      6.649760      3.881830      5.921919
 H      5.203134      5.700838      7.188775
 H      3.551322      4.247110      3.896297
          10
 STEP:         177
 P      5.017407      5.152512      5.032242
 O      4.929651      4.831711      6.793180
 O      6.455617      4.164831      4.986840
 O      3.552295      4.356272      4.880926
 O      5.082401      4.640956      3.026488
 O      4.992309      6.584492      4.928500
 H      5.058432      5.562116      2.668827
 H      6.648012      3.887724      5.918471
 H      5.176334      5.710584      7.197562
 H      3.545295      4.248231      3.897636
          10
 STEP:         178
 P      5.015628      5.154706      5.031373
 O      4.930807      4.833160      6.790549
 O      6.456214      4.161270      4.985152
 O      3.551088      4.351495      4.884405
 O      5.084939      4.642037      3.027035
 O      4.995022      6.584829      4.930910
 H      5.067051      5.560676      2.646637
 H      6.645412      3.894518      5.913965
 H      5.148792      5.718304      7.205522
 H      3.539256      4.249108      3.898944
          10
 STEP:         179
 P      5.013867      5.156491      5.030485
 O      4.932018      4.834805      6.788058
 O      6.456809      4.157729      4.983497
 O      3.549814      4.346661      4.887879
 O      5.087470      4.643340      3.027580
 O      4.997803      6.585807      4.933266
 H      5.075723      5.557441      2.624795
 H      6.642113      3.902020      5.908914
 H      5.120535      5.723746      7.212435
 H      3.533211      4.249735      3.900369
          10
 STEP:         180
 P      5.012127      5.157863      5.029574
 O      4.933280      4.836646      6.785716
 O      6.457385      4.154225      4.981841
 O      3.548479      4.341775      4.891335
 O      5.089991      4.644882      3.028111
 O      5.000648      6.587435      4.935565
 H      5.084436      5.552095      2.603617
 H      6.638293      3.910011      5.903922
 H      5.091639      5.726804      7.218148
 H      3.527166      4.250106      3.902054
          10
 STEP:         181
 P      5.010412      5.158820      5.028639
 O      4.934588      4.838676      6.783530
 O      6.457922      4.150774      4.980149
 O      3.547091      4.336844      4.894757
 O      5.092498      4.646668      3.028618
 O      5.003555      6.589712      4.937804
 H      5.093172      5.544485      2.583359
 H      6.634143      3.918271      5.899636
 H      5.062210      5.727522      7.222587
 H      3.521125      4.250214      3.904122
          10
 STEP:         182
 P      5.008728      5.159367      5.027676
 O      4.935937      4.840879      6.781499
 O      6.458402      4.147392      4.978389
 O      3.545656      4.331874      4.898133
 O      5.094986      4.648696      3.029096
 O      5.006521      6.592628      4.939984
 H      5.101909      5.534629      2.564206
 H      6.629846      3.926599      5.896664
 H      5.032377      5.726095      7.225756
 H      3.515089      4.250044      3.906666
          10
 STEP:         183
 P      5.007078      5.159513      5.026681
 O      4.937321      4.843227      6.779618
 O      6.458811      4.144092      4.976537
 O      3.544181      4.326873      4.901453
 O      5.097452      4.650949      3.029544
 O      5.009542      6.596165      4.942102
 H      5.110628      5.522712      2.546259
 H      6.625562      3.934833      5.895497
 H      5.002271      5.722862      7.227737
 H      3.509055      4.249582      3.909741
          10
 STEP:         184
 P      5.005467      5.159273      5.025651
 O      4.938733      4.845686      6.777877
 O      6.459133      4.140882      4.974581
 O      3.542671      4.321847      4.904710
 O      5.099892      4.653403      3.029970
 O      5.012614      6.600298      4.944160
 H      5.119311      5.509074      2.529528
 H      6.621415      3.942866      5.896432
 H      4.972010      5.718282      7.228684
 H      3.503014      4.248805      3.913361
          10
 STEP:         185
 P      5.003897      5.158663      5.024582
 O      4.940172      4.848219      6.776262
 O      6.459360      4.137767      4.972525
 O      3.541133      4.316803      4.907899
 O      5.102301      4.656024      3.030384
 O      5.015733      6.604991      4.946159
 H      5.127949      5.494196      2.513928
 H      6.617481      3.950654      5.899519
 H      4.941682      5.712905      7.228807
 H      3.496954      4.247690      3.917493
          10
 STEP:         186
 P      5.002375      5.157708      5.023469
 O      4.941635      4.850782      6.774757
 O      6.459485      4.134748      4.970387
 O      3.539572      4.311748      4.911019
 O      5.104674      4.658770      3.030805
 O      5.018895      6.610205      4.948099
 H      5.136541      5.478662      2.499287
 H      6.613790      3.958205      5.904548
 H      4.911342      5.707318      7.228346
 H      3.490858      4.246211      3.922064
          10
 STEP:         187
 P      5.000903      5.156431      5.022310
 O      4.943125      4.853336      6.773347
 O      6.459504      4.131822      4.968202
 O      3.537995      4.306688      4.914070
 O      5.107004      4.661596      3.031255
 O      5.022095      6.615893      4.949983
 H      5.145098      5.463120      2.485361
 H      6.610337      3.965568      5.911081
 H      4.880999      5.702088      7.227543
 H      3.484702      4.244340      3.926959
          10
 STEP:         188
 P      4.999486      5.154862      5.021100
 O      4.944645      4.855846      6.772018
 O      6.459415      4.128988      4.966014
 O      3.536406      4.301632      4.917055
 O      5.109286      4.664457      3.031757
 O      5.025326      6.622005      4.951813
 H      5.153637      5.448223      2.471864
 H      6.607090      3.972815      5.918515
 H      4.850630      5.697690      7.226598
 H      3.478462      4.242051      3.932039
          10
 STEP:         189
 P      4.998129      5.153030      5.019836
 O      4.946199      4.858289      6.770761
 O      6.459218      4.126240      4.963872
 O      3.534812      4.296584      4.919978
 O      5.111513      4.667308      3.032335
 O      5.028584      6.628487      4.953591
 H      5.162186      5.434569      2.458515
 H      6.604006      3.980016      5.926167
 H      4.820194      5.694444      7.225636
 H      3.472110      4.239319      3.937143
          10
 STEP:         190
 P      4.996836      5.150967      5.018514
 O      4.947793      4.860651      6.769574
 O      6.458912      4.123576      4.961826
 O      3.533218      4.291552      4.922842
 O      5.113676      4.670117      3.033010
 O      5.031862      6.635283      4.955319
 H      5.170771      5.422627      2.445086
 H      6.601047      3.987230      5.933350
 H      4.789654      5.692468      7.224681
 H      3.465620      4.236124      3.942108
          10
 STEP:         191
 P      4.995610      5.148705      5.017132
 O      4.949428      4.862937      6.768462
 O      6.458495      4.120993      4.959919
 O      3.531629      4.286540      4.925652
 O      5.115771      4.672858      3.033793
 O      5.035155      6.642336      4.956999
 H      5.179412      5.412691      2.431457
 H      6.598186      3.994492      5.939441
 H      4.759009      5.691663      7.223643
 H      3.458965      4.232451      3.946780
          10
 STEP:         192
 P      4.994456      5.146278      5.015686
 O      4.951104      4.865159      6.767436
 O      6.457968      4.118492      4.958189
 O      3.530050      4.281554      4.928411
 O      5.117791      4.675521      3.034689
 O      5.038456      6.649588      4.958633
 H      5.188116      5.404851      2.417651
 H      6.595415      4.001810      5.943934
 H      4.728305      5.691738      7.222331
 H      3.452127      4.228291      3.951035
          10
 STEP:         193
 P      4.993378      5.143718      5.014173
 O      4.952814      4.867342      6.766512
 O      6.457326      4.116072      4.956664
 O      3.528487      4.276598      4.931121
 O      5.119733      4.678107      3.035690
 O      5.041760      6.656982      4.960222
 H      5.196873      5.398998      2.403850
 H      6.592750      4.009164      5.946470
 H      4.697654      5.692258      7.220479
 H      3.445091      4.223643      3.954785
          10
 STEP:         194
 P      4.992378      5.141057      5.012592
 O      4.954550      4.869514      6.765706
 O      6.456566      4.113737      4.955362
 O      3.526942      4.271675      4.933781
 O      5.121594      4.680630      3.036779
 O      5.045060      6.664463      4.961768
 H      5.205650      5.394862      2.390376
 H      6.590231      4.016509      5.946857
 H      4.667223      5.692709      7.217788
 H      3.437855      4.218514      3.957991
          10
 STEP:         195
 P      4.991460      5.138326      5.010940
 O      4.956300      4.871706      6.765036
 O      6.455684      4.111488      4.954290
 O      3.525418      4.266786      4.936388
 O      5.123373      4.683107      3.037933
 O      5.048351      6.671976      4.963272
 H      5.214397      5.392072      2.377655
 H      6.587919      4.023776      5.945078
 H      4.637227      5.692568      7.213961
 H      3.430424      4.212917      3.960671
          10
 STEP:         196
 P      4.990626      5.135556      5.009214
 O      4.958050      4.873945      6.764514
 O      6.454675      4.109328      4.953444
 O      3.523918      4.261932      4.938935
 O      5.125071      4.685560      3.039126
 O      5.051628      6.679469      4.964735
 H      5.223048      5.390214      2.366162
 H      6.585901      4.030883      5.941291
 H      4.607898      5.691358      7.208740
 H      3.422815      4.206876      3.962891
          10
 STEP:         197
 P      4.989879      5.132774      5.007415
 O      4.959786      4.876252      6.764152
 O      6.453531      4.107262      4.952807
 O      3.522443      4.257113      4.941413
 O      5.126686      4.688009      3.040329
 O      5.054885      6.686892      4.966156
 H      5.231533      5.388893      2.356368
 H      6.584281      4.037736      5.935820
 H      4.579474      5.688694      7.201928
 H      3.415056      4.200418      3.964766
          10
 STEP:         198
 P      4.989219      5.130007      5.005539
 O      4.961495      4.878643      6.763953
 O      6.452247      4.105293      4.952355
 O      3.520993      4.252329      4.943812
 O      5.128219      4.690472      3.041519
 O      5.058118      6.694198      4.967536
 H      5.239782      5.387777      2.348689
 H      6.583181      4.044236      5.929141
 H      4.552163      5.684307      7.193408
 H      3.407182      4.193579      3.966441
          10
 STEP:         199
 P      4.988649      5.127279      5.003587
 O      4.963168      4.881126      6.763916
 O      6.450815      4.103425      4.952054
 O      3.519570      4.247578      4.946118
 O      5.129670      4.692961      3.042679
 O      5.061320      6.701345      4.968875
 H      5.247732      5.386624      2.343454
 H      6.582736      4.050291      5.921848
 H      4.526130      5.678059      7.183150
 H      3.399239      4.186396      3.968083
          10
 STEP:         200
 P      4.988171      5.124611      5.001557
 O      4.964798      4.883702      6.764033
 O      6.449228      4.101660      4.951866
 O      3.518172      4.242862      4.948319
 O      5.131038      4.695481      3.043797
 O      5.064489      6.708290      4.970170
 H      5.255337      5.385306      2.340876
 H      6.583081      4.055814      5.914612
 H      4.501478      5.669950      7.171211
 H      3.391274      4.178911      3.969857
          10
 STEP:         201
 P      4.987785      5.122024      4.999449
 O      4.966383      4.886362      6.764292
 O      6.447480      4.100001      4.951751
 O      3.516802      4.238180      4.950405
 O      5.132319      4.698029      3.044870
 O      5.067617      6.714996      4.971423
 H      5.262570      5.383814      2.341038
 H      6.584349      4.060737      5.908115
 H      4.478229      5.660115      7.157732
 H      3.383336      4.171166      3.971918
          10
 STEP:         202
 P      4.987493      5.119534      4.997263
 O      4.967924      4.889092      6.764675
 O      6.445568      4.098449      4.951672
 O      3.515460      4.233535      4.952366
 O      5.133511      4.700595      3.045905
 O      5.070700      6.721428      4.972630
 H      5.269430      5.382262      2.343889
 H      6.586652      4.065012      5.902977
 H      4.456322      5.648806      7.142929
 H      3.375473      4.163204      3.974390
          10
 STEP:         203
 P      4.987297      5.117158      4.995000
 O      4.969430      4.891870      6.765162
 O      6.443487      4.097005      4.951598
 O      3.514148      4.228927      4.954198
 O      5.134607      4.703165      3.046916
 O      5.073734      6.727553      4.973790
 H      5.275944      5.380881      2.349244
 H      6.590072      4.068610      5.899673
 H      4.435603      5.636383      7.127080
 H      3.367728      4.155064      3.977358
          10
 STEP:         204
 P      4.987198      5.114908      4.992659
 O      4.970912      4.894672      6.765730
 O      6.441240      4.095667      4.951515
 O      3.512868      4.224361      4.955898
 O      5.135602      4.705716      3.047925
 O      5.076712      6.733342      4.974901
 H      5.282166      5.380009      2.356796
 H      6.594645      4.071528      5.898463
 H      4.415836      5.623273      7.110505
 H      3.360135      4.146784      3.980859
          10
 STEP:         205
 P      4.987199      5.112795      4.990243
 O      4.972383      4.897470      6.766354
 O      6.438829      4.094433      4.951418
 O      3.511622      4.219837      4.957469
 O      5.136486      4.708221      3.048961
 O      5.079630      6.738768      4.975960
 H      5.288177      5.380065      2.366144
 H      6.600353      4.073783      5.899352
 H      4.396721      5.609940      7.093543
 H      3.352721      4.138397      3.984878
          10
 STEP:         206
 P      4.987301      5.110829      4.987752
 O      4.973860      4.900239      6.767012
 O      6.436263      4.093299      4.951322
 O      3.510414      4.215359      4.958915
 O      5.137250      4.710650      3.050055
 O      5.082484      6.743808      4.976965
 H      5.294082      5.381526      2.376828
 H      6.607115      4.075404      5.902088
 H      4.377927      5.596831      7.076523
 H      3.345501      4.129930      3.989351
          10
 STEP:         207
 P      4.987507      5.109017      4.985190
 O      4.975358      4.902957      6.767683
 O      6.433554      4.092261      4.951252
 O      3.509248      4.210931      4.960245
 O      5.137886      4.712973      3.051240
 O      5.085270      6.748440      4.977911
 H      5.299993      5.384868      2.388381
 H      6.614794      4.076437      5.906201
 H      4.359136      5.584329      7.059742
 H      3.338481      4.121406      3.994163
          10
 STEP:         208
 P      4.987818      5.107365      4.982557
 O      4.976885      4.905611      6.768351
 O      6.430718      4.091315      4.951241
 O      3.508127      4.206557      4.961470
 O      5.138384      4.715166      3.052543
 O      5.087984      6.752646      4.978794
 H      5.306021      5.390517      2.400395
 H      6.623202      4.076931      5.911073
 H      4.340095      5.572696      7.043438
 H      3.331655      4.112845      3.999164
          10
 STEP:         209
 P      4.988235      5.105879      4.979858
 O      4.978444      4.908197      6.769004
 O      6.427773      4.090455      4.951327
 O      3.507056      4.202240      4.962604
 O      5.138736      4.717210      3.053986
 O      5.090622      6.756410      4.979611
 H      5.312257      5.398781      2.412577
 H      6.632119      4.076941      5.916023
 H      4.320664      5.562051      7.027781
 H      3.325014      4.104260      4.004177
          10
 STEP:         210
 P      4.988761      5.104562      4.977096
 O      4.980028      4.910718      6.769636
 O      6.424739      4.089675      4.951546
 O      3.506041      4.197984      4.963660
 O      5.138939      4.719099      3.055577
 O      5.093181      6.759719      4.980356
 H      5.318750      5.409795      2.424803
 H      6.641305      4.076525      5.920380
 H      4.300847      5.552347      7.012871
 H      3.318542      4.095664      4.009016
          10
 STEP:         211
 P      4.989395      5.103418      4.974274
 O      4.981620      4.913191      6.770244
 O      6.421637      4.088970      4.951929
 O      3.505084      4.193792      4.964652
 O      5.138992      4.720840      3.057315
 O      5.095661      6.762562      4.981025
 H      5.325501      5.423484      2.437133
 H      6.650521      4.075738      5.923551
 H      4.280803      5.543399      6.998748
 H      3.312224      4.087069      4.013503
          10
 STEP:         212
 P      4.990137      5.102448      4.971398
 O      4.983196      4.915635      6.770826
 O      6.418485      4.088334      4.952497
 O      3.504191      4.189669      4.965591
 O      5.138898      4.722453      3.059184
 O      5.098059      6.764931      4.981613
 H      5.332453      5.439563      2.449800
 H      6.659544      4.074634      5.925068
 H      4.260828      5.534911      6.985412
 H      3.306049      4.078487      4.017487
          10
 STEP:         213
 P      4.990987      5.101654      4.968473
 O      4.984726      4.918076      6.771383
 O      6.415304      4.087761      4.953266
 O      3.503365      4.185616      4.966487
 O      5.138664      4.723971      3.061162
 O      5.100375      6.766819      4.982116
 H      5.339500      5.457562      2.463164
 H      6.668177      4.073265      5.924614
 H      4.241312      5.526534      6.972844
 H      3.300015      4.069935      4.020859
          10
 STEP:         214
 P      4.991943      5.101036      4.965502
 O      4.986176      4.920537      6.771917
 O      6.412110      4.087244      4.954237
 O      3.502609      4.181637      4.967346
 O      5.138300      4.725436      3.063221
 O      5.102607      6.768222      4.982529
 H      5.346494      5.476885      2.477645
 H      6.676266      4.071680      5.922048
 H      4.222691      5.517911      6.961023
 H      3.294132      4.061437      4.023566
          10
 STEP:         215
 P      4.993003      5.100595      4.962492
 O      4.987516      4.923041      6.772426
 O      6.408917      4.086779      4.955403
 O      3.501925      4.177732      4.968169
 O      5.137818      4.726891      3.065334
 O      5.104756      6.769135      4.982848
 H      5.353271      5.496870      2.493663
 H      6.683701      4.069921      5.917403
 H      4.205396      5.508717      6.949941
 H      3.288423      4.053023      4.025614
          10
 STEP:         216
 P      4.994164      5.100327      4.959448
 O      4.988717      4.925604      6.772909
 O      6.405734      4.086358      4.956744
 O      3.501313      4.173904      4.968956
 O      5.137228      4.728383      3.067475
 O      5.106822      6.769559      4.983067
 H      5.359661      5.516857      2.511583
 H      6.690431      4.068030      5.910894
 H      4.189807      5.498698      6.939610
 H      3.282925      4.044730      4.027069
          10
 STEP:         217
 P      4.995423      5.100233      4.956376
 O      4.989756      4.928239      6.773362
 O      6.402570      4.085977      4.958232
 O      3.500773      4.170153      4.969701
 O      5.136544      4.729954      3.069625
 O      5.108805      6.769492      4.983183
 H      5.365507      5.536235      2.531674
 H      6.696460      4.066038      5.902903
 H      4.176215      5.487680      6.930063
 H      3.277687      4.036603      4.028045
          10
 STEP:         218
 P      4.996776      5.100307      4.953281
 O      4.990618      4.930949      6.773780
 O      6.399428      4.085629      4.959828
 O      3.500306      4.166478      4.970398
 O      5.135774      4.731642      3.071772
 O      5.110705      6.768935      4.983189
 H      5.370679      5.554491      2.554090
 H      6.701852      4.063977      5.893961
 H      4.164798      5.475583      6.921360
 H      3.272767      4.028691      4.028695
          10
 STEP:         219
 P      4.998218      5.100547      4.950170
 O      4.991297      4.933735      6.774158
 O      6.396306      4.085311      4.961486
 O      3.499910      4.162881      4.971041
 O      5.134928      4.733476      3.073909
 O      5.112524      6.767891      4.983081
 H      5.375080      5.571234      2.578860
 H      6.706721      4.061868      5.884714
 H      4.155600      5.462423      6.913576
 H      3.268229      4.021047      4.029189
          10
 STEP:         220
 P      4.999745      5.100946      4.947048
 O      4.991795      4.936587      6.774488
 O      6.393203      4.085016      4.963158
 O      3.499583      4.159361      4.971620
 O      5.134010      4.735480      3.076038
 O      5.114263      6.766363      4.982852
 H      5.378655      5.586215      2.605891
 H      6.711223      4.059733      5.875876
 H      4.148526      5.448303      6.906807
 H      3.264135      4.013722      4.029698
          10
 STEP:         221
 P      5.001352      5.101499      4.943922
 O      4.992123      4.939495      6.774762
 O      6.390113      4.084742      4.964794
 O      3.499325      4.155918      4.972130
 O      5.133026      4.737665      3.078168
 O      5.115923      6.764357      4.982498
 H      5.381396      5.599337      2.634979
 H      6.715528      4.057588      5.868157
 H      4.143334      5.433406      6.901158
 H      3.260541      4.006765      4.030376
          10
 STEP:         222
 P      5.003033      5.102198      4.940799
 O      4.992303      4.942440      6.774973
 O      6.387034      4.084483      4.966349
 O      3.499136      4.152554      4.972566
 O      5.131974      4.740036      3.080311
 O      5.117505      6.761880      4.982011
 H      5.383339      5.610656      2.665818
 H      6.719795      4.055451      5.862186
 H      4.139648      5.417980      6.896740
 H      3.257493      4.000217      4.031342
          10
 STEP:         223
 P      5.004783      5.103034      4.937686
 O      4.992362      4.945402      6.775112
 O      6.383965      4.084235      4.967792
 O      3.499017      4.149269      4.972928
 O      5.130855      4.742587      3.082486
 O      5.119011      6.758939      4.981386
 H      5.384563      5.620379      2.698025
 H      6.724135      4.053343      5.858423
 H      4.136977      5.402319      6.893664
 H      3.255022      3.994109      4.032671
          10
 STEP:         224
 P      5.006593      5.103999      4.934592
 O      4.992335      4.948361      6.775172
 O      6.380909      4.083994      4.969102
 O      3.498968      4.146065      4.973217
 O      5.129664      4.745307      3.084712
 O      5.120442      6.755544      4.980618
 H      5.385191      5.628842      2.731159
 H      6.728583      4.051290      5.857096
 H      4.134746      5.386733      6.892036
 H      3.253144      3.988461      4.034387
          10
 STEP:         225
 P      5.008458      5.105082      4.931525
 O      4.992256      4.951294      6.775145
 O      6.377876      4.083753      4.970278
 O      3.498993      4.142946      4.973437
 O      5.128397      4.748177      3.087009
 O      5.121801      6.751707      4.979699
 H      5.385375      5.636486      2.764747
 H      6.733075      4.049328      5.858172
 H      4.132356      5.371522      6.891945
 H      3.251856      3.983281      4.036457
          10
 STEP:         226
 P      5.010370      5.106272      4.928496
 O      4.992161      4.954183      6.775028
 O      6.374882      4.083506      4.971336
 O      3.499093      4.139915      4.973599
 O      5.127047      4.751175      3.089398
 O      5.123089      6.747442      4.978625
 H      5.385283      5.643805      2.798316
 H      6.737451      4.047501      5.861363
 H      4.129242      5.356938      6.893458
 H      3.251136      3.978565      4.038798
          10
 STEP:         227
 P      5.012319      5.107556      4.925515
 O      4.992078      4.957015      6.774816
 O      6.371949      4.083247      4.972302
 O      3.499274      4.136975      4.973712
 O      5.125610      4.754281      3.091893
 O      5.124309      6.742763      4.977388
 H      5.385084      5.651293      2.831417
 H      6.741470      4.045860      5.866183
 H      4.124954      5.343158      6.896610
 H      3.250948      3.974298      4.041281
          10
 STEP:         228
 P      5.014297      5.108922      4.922594
 O      4.992024      4.959781      6.774509
 O      6.369101      4.082969      4.973212
 O      3.499539      4.134132      4.973790
 O      5.124081      4.757478      3.094508
 O      5.125462      6.737690      4.975985
 H      5.384929      5.659377      2.863647
 H      6.744838      4.044459      5.872023
 H      4.119224      5.330258      6.901392
 H      3.251244      3.970453      4.043743
          10
 STEP:         229
 P      5.016294      5.110356      4.919743
 O      4.992003      4.962479      6.774109
 O      6.366365      4.082664      4.974104
 O      3.499893      4.131391      4.973846
 O      5.122460      4.760757      3.097248
 O      5.126552      6.732240      4.974408
 H      5.384928      5.668350      2.894664
 H      6.747249      4.043351      5.878235
 H      4.112008      5.318208      6.907750
 H      3.251968      3.966999      4.046002
          10
 STEP:         230
 P      5.018301      5.111843      4.916975
 O      4.992006      4.965115      6.773621
 O      6.363765      4.082327      4.975016
 O      3.500340      4.128756      4.973894
 O      5.120749      4.764120      3.100118
 O      5.127581      6.726437      4.972653
 H      5.385139      5.678335      2.924188
 H      6.748416      4.042582      5.884208
 H      4.103500      5.306883      6.915578
 H      3.253059      3.963901      4.047879
          10
 STEP:         231
 P      5.020306      5.113367      4.914301
 O      4.992011      4.967696      6.773054
 O      6.361325      4.081952      4.975979
 O      3.500884      4.126231      4.973945
 O      5.118954      4.767580      3.103113
 O      5.128554      6.720306      4.970717
 H      5.385560      5.689264      2.951989
 H      6.748096      4.042187      5.889421
 H      4.094099      5.296088      6.924720
 H      3.254463      3.961128      4.049212
          10
 STEP:         232
 P      5.022298      5.114912      4.911733
 O      4.991987      4.970233      6.772419
 O      6.359061      4.081534      4.977017
 O      3.501527      4.123822      4.974010
 O      5.117085      4.771161      3.106230
 O      5.129473      6.713874      4.968594
 H      5.386140      5.700896      2.977882
 H      6.746113      4.042188      5.893488
 H      4.084353      5.285590      6.934979
 H      3.256133      3.958649      4.049880
          10
 STEP:         233
 P      5.024268      5.116461      4.909280
 O      4.991899      4.972737      6.771730
 O      6.356987      4.081071      4.978146
 O      3.502272      4.121531      4.974093
 O      5.115152      4.774892      3.109461
 O      5.130344      6.707170      4.966282
 H      5.386782      5.712863      3.001701
 H      6.742370      4.042594      5.896176
 H      4.074881      5.275154      6.946130
 H      3.258035      3.956446      4.049817
          10
 STEP:         234
 P      5.026205      5.117994      4.906951
 O      4.991713      4.975219      6.771001
 O      6.355110      4.080562      4.979370
 O      3.503120      4.119360      4.974196
 O      5.113171      4.778808      3.112800
 O      5.131171      6.700228      4.963779
 H      5.387366      5.724725      3.023298
 H      6.736852      4.043394      5.897423
 H      4.066302      5.264567      6.957926
 H      3.260152      3.954508      4.049016
          10
 STEP:         235
 P      5.028097      5.119493      4.904755
 O      4.991399      4.977685      6.770246
 O      6.353431      4.080005      4.980685
 O      3.504069      4.117311      4.974316
 O      5.111153      4.782941      3.116239
 O      5.131959      6.693082      4.961084
 H      5.387764      5.736031      3.042529
 H      6.729625      4.044565      5.897335
 H      4.059171      5.253658      6.970123
 H      3.262482      3.952835      4.047538
          10
 STEP:         236
 P      5.029936      5.120938      4.902697
 O      4.990935      4.980141      6.769482
 O      6.351945      4.079403      4.982077
 O      3.505119      4.115385      4.974448
 O      5.109111      4.787321      3.119770
 O      5.132712      6.685769      4.958198
 H      5.387855      5.746370      3.059258
 H      6.720836      4.046066      5.896185
 H      4.053929      5.242310      6.982484
 H      3.265037      3.951436      4.045502
          10
 STEP:         237
 P      5.031711      5.122309      4.900785
 O      4.990309      4.982585      6.768720
 O      6.350645      4.078757      4.983522
 O      3.506267      4.113581      4.974580
 O      5.107057      4.791971      3.123384
 O      5.133436      6.678330      4.955122
 H      5.387538      5.755403      3.073359
 H      6.710698      4.047846      5.894393
 H      4.050870      5.230459      6.994800
 H      3.267837      3.950329      4.043072
          10
 STEP:         238
 P      5.033412      5.123584      4.899022
 O      4.989517      4.985018      6.767971
 O      6.349517      4.078071      4.984990
 O      3.507512      4.111899      4.974703
 O      5.105000      4.796905      3.127072
 O      5.134137      6.670808      4.951860
 H      5.386737      5.762897      3.084715
 H      6.699477      4.049841      5.892501
 H      4.050125      5.218097      7.006893
 H      3.270912      3.949531      4.040442
          10
 STEP:         239
 P      5.035032      5.124743      4.897412
 O      4.988568      4.987433      6.767245
 O      6.348547      4.077349      4.986445
 O      3.508850      4.110339      4.974804
 O      5.102947      4.802128      3.130823
 O      5.134819      6.663245      4.948416
 H      5.385408      5.768728      3.093228
 H      6.687463      4.051982      5.891126
 H      4.051649      5.205259      7.018630
 H      3.274285      3.949063      4.037813
          10
 STEP:         240
 P      5.036561      5.125764      4.895958
 O      4.987482      4.989826      6.766547
 O      6.347721      4.076594      4.987853
 O      3.510279      4.108900      4.974872
 O      5.100903      4.807640      3.134625
 O      5.135487      6.655688      4.944796
 H      5.383540      5.772893      3.098818
 H      6.674950      4.054198      5.890893
 H      4.055225      5.192023      7.029930
 H      3.277979      3.948939      4.035376
          10
 STEP:         241
 P      5.037993      5.126628      4.894661
 O      4.986288      4.992188      6.765879
 O      6.347023      4.075812      4.989182
 O      3.511798      4.107581      4.974896
 O      5.098870      4.813429      3.138466
 O      5.136147      6.648184      4.941003
 H      5.381155      5.775503      3.101428
 H      6.662193      4.056417      5.892366
 H      4.060468      5.178496      7.040766
 H      3.282003      3.949166      4.033294
          10
 STEP:         242
 P      5.039320      5.127315      4.893524
 O      4.985025      4.994514      6.765239
 O      6.346445      4.075006      4.990413
 O      3.513406      4.106382      4.974870
 O      5.096845      4.819480      3.142338
 O      5.136803      6.640780      4.937046
 H      5.378310      5.776783      3.101028
 H      6.649387      4.058574      5.895956
 H      4.066851      5.164800      7.051167
 H      3.286355      3.949741      4.031684
          10
 STEP:         243
 P      5.040536      5.127806      4.892548
 O      4.983736      4.996796      6.764624
 O      6.345982      4.074178      4.991538
 O      3.515103      4.105304      4.974787
 O      5.094822      4.825766      3.146229
 O      5.137461      6.633525      4.932932
 H      5.375088      5.777051      3.097615
 H      6.636641      4.060608      5.901859
 H      4.073740      5.151062      7.061211
 H      3.291017      3.950651      4.030611
          10
 STEP:         244
 P      5.041636      5.128083      4.891731
 O      4.982467      4.999027      6.764027
 O      6.345633      4.073333      4.992566
 O      3.516890      4.104346      4.974644
 O      5.092791      4.832253      3.150127
 O      5.138123      6.626466      4.928668
 H      5.371596      5.776709      3.091215
 H      6.623974      4.062466      5.910011
 H      4.080448      5.137394      7.071016
 H      3.295955      3.951872      4.030079
          10
 STEP:         245
 P      5.042615      5.128133      4.891074
 O      4.981267      5.001201      6.763441
 O      6.345404      4.072472      4.993520
 O      3.518770      4.103510      4.974442
 O      5.090744      4.838897      3.154018
 O      5.138795      6.619650      4.924266
 H      5.367952      5.776202      3.081885
 H      6.611329      4.064097      5.920095
 H      4.086310      5.123883      7.080717
 H      3.301120      3.953368      4.030037
          10
 STEP:         246
 P      5.043470      5.127940      4.890576
 O      4.980173      5.003313      6.762860
 O      6.345301      4.071598      4.994438
 O      3.520743      4.102796      4.974186
 O      5.088674      4.845654      3.157885
 O      5.139480      6.613122      4.919736
 H      5.364277      5.775983      3.069714
 H      6.598596      4.065455      5.931584
 H      4.090762      5.110579      7.090433
 H      3.306451      3.955096      4.030379
          10
 STEP:         247
 P      5.044199      5.127493      4.890234
 O      4.979217      5.005361      6.762283
 O      6.345333      4.070711      4.995362
 O      3.522815      4.102206      4.973881
 O      5.086573      4.852479      3.161712
 O      5.140181      6.606928      4.915089
 H      5.360672      5.776455      3.054826
 H      6.585642      4.066494      5.943820
 H      4.093417      5.097492      7.100239
 H      3.311875      3.957005      4.030956
          10
 STEP:         248
 P      5.044799      5.126784      4.890044
 O      4.978411      5.007348      6.761712
 O      6.345507      4.069813      4.996339
 O      3.524987      4.101741      4.973536
 O      5.084435      4.859334      3.165482
 O      5.140902      6.601106      4.910335
 H      5.357210      5.777916      3.037385
 H      6.572342      4.067171      5.956093
 H      4.094125      5.084594      7.110137
 H      3.317316      3.959039      4.031592
          10
 STEP:         249
 P      5.045269      5.125806      4.890003
 O      4.977754      5.009274      6.761155
 O      6.345829      4.068906      4.997415
 O      3.527264      4.101402      4.973159
 O      5.082257      4.866189      3.169175
 O      5.141645      6.595696      4.905485
 H      5.353915      5.780510      3.017604
 H      6.558597      4.067441      5.967719
 H      4.092984      5.071830      7.120036
 H      3.322695      3.961144      4.032100
          10
 STEP:         250
 P      5.045610      5.124557      4.890104
 O      4.977228      5.011146      6.760628
 O      6.346300      4.067990      4.998629
 O      3.529647      4.101188      4.972760
 O      5.080038      4.873023      3.172771
 O      5.142411      6.590731      4.900552
 H      5.350756      5.784192      2.995753
 H      6.544350      4.067259      5.978101
 H      4.090326      5.059132      7.129756
 H      3.327941      3.963268      4.032303
          10
 STEP:         251
 P      5.045823      5.123034      4.890341
 O      4.976806      5.012965      6.760150
 O      6.346920      4.067067      5.000013
 O      3.532140      4.101099      4.972344
 O      5.077780      4.879828      3.176246
 O      5.143205      6.586240      4.895545
 H      5.347647      5.788727      2.972167
 H      6.529594      4.066581      5.986774
 H      4.086650      5.046432      7.139047
 H      3.332988      3.965365      4.032053
          10
 STEP:         252
 P      5.045908      5.121243      4.890709
 O      4.976453      5.014736      6.759744
 O      6.347685      4.066138      5.001589
 O      3.534741      4.101134      4.971914
 O      5.075489      4.886607      3.179573
 O      5.144026      6.582247      4.890476
 H      5.344454      5.793718      2.947246
 H      6.514368      4.065362      5.993428
 H      4.082548      5.033677      7.147613
 H      3.337788      3.967399      4.031253
          10
 STEP:         253
 P      5.045868      5.119189      4.891200
 O      4.976134      5.016460      6.759430
 O      6.348586      4.065202      5.003369
 O      3.537452      4.101289      4.971472
 O      5.073170      4.893366      3.182720
 O      5.144876      6.578772      4.885358
 H      5.341015      5.798657      2.921448
 H      6.498757      4.063554      5.997922
 H      4.078624      5.020835      7.155153
 H      3.342308      3.969345      4.029861
          10
 STEP:         254
 P      5.045705      5.116881      4.891807
 O      4.975816      5.018140      6.759231
 O      6.349614      4.064260      5.005353
 O      3.540271      4.101560      4.971013
 O      5.070833      4.900116      3.185652
 O      5.145756      6.575828      4.880203
 H      5.337157      5.802994      2.895273
 H      6.482884      4.061113      6.000287
 H      4.075426      5.007891      7.161387
 H      3.346529      3.971190      4.027905
          10
 STEP:         255
 P      5.045421      5.114332      4.892524
 O      4.975474      5.019774      6.759163
 O      6.350757      4.063314      5.007532
 O      3.543194      4.101944      4.970531
 O      5.068483      4.906865      3.188332
 O      5.146667      6.573424      4.875024
 H      5.332721      5.806202      2.869238
 H      6.466901      4.057987      6.000723
 H      4.073397      4.994849      7.166084
 H      3.350454      3.972933      4.025473
          10
 STEP:         256
 P      5.045021      5.111559      4.893343
 O      4.975090      5.021363      6.759237
 O      6.352003      4.062363      5.009886
 O      3.546218      4.102433      4.970015
 O      5.066128      4.913615      3.190724
 O      5.147608      6.571562      4.869836
 H      5.327574      5.807836      2.843852
 H      6.450980      4.054128      5.999583
 H      4.072839      4.981724      7.169080
 H      3.354096      3.974581      4.022705
          10
 STEP:         257
 P      5.044508      5.108580      4.894257
 O      4.974655      5.022905      6.759462
 O      6.353339      4.061408      5.012386
 O      3.549337      4.103022      4.969454
 O      5.063771      4.920362      3.192794
 O      5.148581      6.570239      4.864652
 H      5.321625      5.807578      2.819587
 H      6.435301      4.049483      5.997352
 H      4.073893      4.968534      7.170290
 H      3.357483      3.976151      4.019777
          10
 STEP:         258
 P      5.043887      5.105416      4.895262
 O      4.974172      5.024398      6.759836
 O      6.354750      4.060448      5.014998
 O      3.552545      4.103703      4.968836
 O      5.061413      4.927092      3.194514
 O      5.149584      6.569445      4.859488
 H      5.314832      5.805261      2.796854
 H      6.420040      4.043999      5.994615
 H      4.076533      4.955295      7.169712
 H      3.360649      3.977661      4.016884
          10
 STEP:         259
 P      5.043162      5.102091      4.896349
 O      4.973652      5.025843      6.760356
 O      6.356226      4.059484      5.017684
 O      3.555836      4.104468      4.968148
 O      5.059053      4.933782      3.195860
 O      5.150616      6.569167      4.854356
 H      5.307205      5.800890      2.775978
 H      6.405357      4.037621      5.992004
 H      4.080566      4.942008      7.167431
 H      3.363630      3.979136      4.014215
          10
 STEP:         260
 P      5.042340      5.098632      4.897514
 O      4.973116      5.027241      6.761010
 O      6.357754      4.058517      5.020404
 O      3.559204      4.105311      4.967380
 O      5.056684      4.940398      3.196816
 O      5.151674      6.569387      4.849272
 H      5.298808      5.794647      2.757181
 H      6.391386      4.030301      5.990137
 H      4.085644      4.928658      7.163609
 H      3.366461      3.980594      4.011937
          10
 STEP:         261
 P      5.041427      5.095065      4.898750
 O      4.972592      5.028593      6.761783
 O      6.359325      4.057546      5.023124
 O      3.562640      4.106223      4.966525
 O      5.054299      4.946896      3.197375
 O      5.152758      6.570080      4.844249
 H      5.289757      5.786889      2.740569
 H      6.378230      4.021994      5.989549
 H      4.091290      4.915204      7.158477
 H      3.369175      3.982053      4.010178
          10
 STEP:         262
 P      5.040430      5.091418      4.900051
 O      4.972113      5.029904      6.762656
 O      6.360932      4.056570      5.025820
 O      3.566139      4.107197      4.965579
 O      5.051887      4.953225      3.197539
 O      5.153864      6.571220      4.839301
 H      5.280212      5.778136      2.726123
 H      6.365960      4.012669      5.990621
 H      4.096934      4.901579      7.152313
 H      3.371794      3.983527      4.009017
          10
 STEP:         263
 P      5.039358      5.087721      4.901411
 O      4.971715      5.031179      6.763610
 O      6.362568      4.055588      5.028477
 O      3.569692      4.108226      4.964541
 O      5.049435      4.959324      3.197317
 O      5.154990      6.572779      4.834442
 H      5.270372      5.769049      2.713699
 H      6.354616      4.002316      5.993528
 H      4.101967      4.887695      7.145418
 H      3.374332      3.985020      4.008476
          10
 STEP:         264
 P      5.038221      5.084003      4.902825
 O      4.971430      5.032424      6.764624
 O      6.364227      4.054599      5.031095
 O      3.573293      4.109303      4.963417
 O      5.046930      4.965128      3.196729
 O      5.156130      6.574723      4.829684
 H      5.260463      5.760389      2.703047
 H      6.344215      3.990950      5.998212
 H      4.105816      4.873446      7.138079
 H      3.376792      3.986534      4.008517
          10
 STEP:         265
 P      5.037029      5.080294      4.904286
 O      4.971283      5.033644      6.765684
 O      6.365903      4.053597      5.033685
 O      3.576935      4.110420      4.962212
 O      5.044358      4.970573      3.195799
 O      5.157282      6.577018      4.825039
 H      5.250713      5.752961      2.693839
 H      6.334760      3.978620      6.004395
 H      4.108022      4.858731      7.130534
 H      3.379167      3.988060      4.009046
          10
 STEP:         266
 P      5.035791      5.076623      4.905789
 O      4.971287      5.034845      6.766779
 O      6.367592      4.052577      5.036271
 O      3.580611      4.111570      4.960938
 O      5.041704      4.975597      3.194556
 O      5.158440      6.579630      4.820518
 H      5.241340      5.747532      2.685720
 H      6.326249      3.965412      6.011618
 H      4.108311      4.843470      7.122942
 H      3.381440      3.989589      4.009921
          10
 STEP:         267
 P      5.034521      5.073019      4.907328
 O      4.971438      5.036028      6.767905
 O      6.369288      4.051531      5.038880
 O      3.584312      4.112747      4.959609
 O      5.038961      4.980145      3.193024
 O      5.159601      6.582523      4.816132
 H      5.232520      5.744747      2.678378
 H      6.318674      3.951444      6.019309
 H      4.106646      4.827625      7.115367
 H      3.383587      3.991105      4.010964
          10
 STEP:         268
 P      5.033230      5.069509      4.908897
 O      4.971719      5.037190      6.769063
 O      6.370985      4.050453      5.041541
 O      3.588032      4.113944      4.958237
 O      5.036120      4.984182      3.191223
 O      5.160759      6.585662      4.811890
 H      5.224369      5.745037      2.671608
 H      6.312031      3.936863      6.026847
 H      4.103234      4.811221      7.107779
 H      3.385579      3.992591      4.011978
          10
 STEP:         269
 P      5.031930      5.066122      4.910491
 O      4.972097      5.038325      6.770261
 O      6.372677      4.049331      5.044285
 O      3.591761      4.115152      4.956839
 O      5.033183      4.987686      3.189165
 O      5.161911      6.589010      4.807798
 H      5.216933      5.748562      2.665372
 H      6.306315      3.921834      6.033634
 H      4.098503      4.794347      7.100069
 H      3.387388      3.994033      4.012766
          10
 STEP:         270
 P      5.030634      5.062883      4.912106
 O      4.972530      5.039423      6.771509
 O      6.374359      4.048158      5.047133
 O      3.595492      4.116362      4.955426
 O      5.030151      4.990661      3.186846
 O      5.163054      6.592535      4.803866
 H      5.210185      5.755189      2.659815
 H      6.301520      3.906530      6.039139
 H      4.093031      4.777152      7.092086
 H      3.388994      3.995419      4.013150
          10
 STEP:         271
 P      5.029354      5.059818      4.913735
 O      4.972970      5.040471      6.772816
 O      6.376027      4.046924      5.050103
 O      3.599213      4.117567      4.954010
 O      5.027032      4.993123      3.184256
 O      5.164185      6.596202      4.800099
 H      5.204037      5.764528      2.655250
 H      6.297640      3.891124      6.042943
 H      4.087475      4.759834      7.083670
 H      3.390381      3.996744      4.012995
          10
 STEP:         272
 P      5.028102      5.056951      4.915376
 O      4.973371      5.041455      6.774192
 O      6.377677      4.045622      5.053204
 O      3.602915      4.118755      4.952598
 O      5.023837      4.995104      3.181376
 O      5.165302      6.599978      4.796504
 H      5.198362      5.775996      2.652108
 H      6.294666      3.875773      6.044760
 H      4.082489      4.742615      7.074679
 H      3.391553      3.998013      4.012216
          10
 STEP:         273
 P      5.026891      5.054303      4.917023
 O      4.973689      5.042361      6.775642
 O      6.379305      4.044247      5.056434
 O      3.606584      4.119915      4.951195
 O      5.020577      4.996643      3.178187
 O      5.166403      6.603831      4.793086
 H      5.193016      5.788907      2.650865
 H      6.292583      3.860610      6.044453
 H      4.078662      4.725720      7.065013
 H      3.392525      3.999240      4.010796
          10
 STEP:         274
 P      5.025733      5.051895      4.918672
 O      4.973887      5.043175      6.777167
 O      6.380908      4.042794      5.059783
 O      3.610207      4.121037      4.949802
 O      5.017265      4.997784      3.174670
 O      5.167486      6.607729      4.789852
 H      5.187857      5.802557      2.651985
 H      6.291368      3.845737      6.042044
 H      4.076471      4.709359      7.054630
 H      3.393333      4.000448      4.008781
          10
 STEP:         275
 P      5.024638      5.049747      4.920319
 O      4.973938      5.043887      6.778765
 O      6.382485      4.041264      5.063230
 O      3.613769      4.122109      4.948414
 O      5.013910      4.998565      3.170812
 O      5.168549      6.611643      4.786805
 H      5.182762      5.816297      2.655856
 H      6.290988      3.831215      6.037712
 H      4.076246      4.693705      7.043544
 H      3.394026      4.001671      4.006275
          10
 STEP:         276
 P      5.023617      5.047874      4.921961
 O      4.973826      5.044491      6.780428
 O      6.384034      4.039657      5.066747
 O      3.617256      4.123119      4.947026
 O      5.010523      4.999023      3.166609
 O      5.169592      6.615545      4.783950
 H      5.177632      5.829576      2.662765
 H      6.291398      3.817064      6.031788
 H      4.078160      4.678881      7.031832
 H      3.394667      4.002948      4.003430
          10
 STEP:         277
 P      5.022682      5.046293      4.923593
 O      4.973542      5.044982      6.782147
 O      6.385556      4.037980      5.070295
 O      3.620650      4.124056      4.945631
 O      5.007113      4.999188      3.162063
 O      5.170612      6.619408      4.781288
 H      5.172400      5.841983      2.672875
 H      6.292540      3.803257      6.024743
 H      4.082216      4.664949      7.019623
 H      3.395327      4.004324      4.000423
          10
 STEP:         278
 P      5.021842      5.045015      4.925211
 O      4.973092      5.045362      6.783907
 O      6.387051      4.036240      5.073831
 O      3.623938      4.124908      4.944222
 O      5.003686      4.999080      3.157189
 O      5.171608      6.623206      4.778822
 H      5.167030      5.853256      2.686222
 H      6.294340      3.789721      6.017159
 H      4.088250      4.651902      7.007095
 H      3.396082      4.005841      3.997442
          10
 STEP:         279
 P      5.021107      5.044050      4.926812
 O      4.972487      5.045637      6.785692
 O      6.388520      4.034450      5.077304
 O      3.627103      4.125665      4.942793
 O      5.000245      4.998716      3.152006
 O      5.172578      6.626916      4.776550
 H      5.161517      5.863292      2.702717
 H      6.296712      3.776353      6.009689
 H      4.095946      4.639656      6.994463
 H      3.397001      4.007542      3.994662
          10
 STEP:         280
 P      5.020486      5.043406      4.928391
 O      4.971749      5.045819      6.787483
 O      6.389965      4.032622      5.080668
 O      3.630132      4.126319      4.941337
 O      4.996790      4.998099      3.146539
 O      5.173523      6.630517      4.774473
 H      5.155884      5.872143      2.722167
 H      6.299559      3.763023      6.002997
 H      4.104847      4.628057      6.981966
 H      3.398149      4.009463      3.992229
          10
 STEP:         281
 P      5.019988      5.043089      4.929947
 O      4.970904      5.045921      6.789263
 O      6.391387      4.030770      5.083878
 O      3.633012      4.126861      4.939851
 O      4.993320      4.997230      3.140814
 O      5.174441      6.633987      4.772589
 H      5.150176      5.880004      2.744289
 H      6.302782      3.749607      5.997684
 H      4.114394      4.616879      6.969854
 H      3.399576      4.011632      3.990243
          10
 STEP:         282
 P      5.019621      5.043101      4.931475
 O      4.969984      5.045960      6.791012
 O      6.392787      4.028907      5.086898
 O      3.635732      4.127284      4.938335
 O      4.989831      4.996096      3.134858
 O      5.175332      6.637309      4.770899
 H      5.144452      5.887179      2.768739
 H      6.306288      3.736008      5.994207
 H      4.123973      4.605851      6.958373
 H      3.401318      4.014069      3.988755
          10
 STEP:         283
 P      5.019392      5.043440      4.932973
 O      4.969021      5.045955      6.792714
 O      6.394166      4.027042      5.089703
 O      3.638283      4.127584      4.936795
 O      4.986325      4.994686      3.128708
 O      5.176195      6.640467      4.769400
 H      5.138780      5.894047      2.795143
 H      6.309994      3.722187      5.992817
 H      4.132976      4.594676      6.947751
 H      3.403390      4.016782      3.987758
          10
 STEP:         284
 P      5.019308      5.044105      4.934440
 O      4.968044      5.045923      6.794356
 O      6.395523      4.025181      5.092286
 O      3.640657      4.127758      4.935237
 O      4.982805      4.992990      3.122399
 O      5.177030      6.643445      4.768090
 H      5.133218      5.900993      2.823126
 H      6.313833      3.708185      5.993518
 H      4.140873      4.583079      6.938179
 H      3.405790      4.019769      3.987191
          10
 STEP:         285
 P      5.019373      5.045090      4.935875
 O      4.967073      5.045881      6.795925
 O      6.396858      4.023323      5.094652
 O      3.642849      4.127803      4.933676
 O      4.979276      4.991004      3.115968
 O      5.177836      6.646231      4.766966
 H      5.127814      5.908349      2.852340
 H      6.317755      3.694130      5.996069
 H      4.147278      4.570839      6.929800
 H      3.408496      4.023021      3.986939
          10
 STEP:         286
 P      5.019591      5.046386      4.937277
 O      4.966116      5.045837      6.797415
 O      6.398167      4.021462      5.096822
 O      3.644855      4.127718      4.932126
 O      4.975743      4.988734      3.109444
 O      5.178613      6.648814      4.766023
 H      5.122588      5.916320      2.882476
 H      6.321721      3.680232      6.000026
 H      4.152008      4.557838      6.922706
 H      3.411475      4.026518      3.986844
          10
 STEP:         287
 P      5.019967      5.047982      4.938647
 O      4.965168      5.045794      6.798822
 O      6.399451      4.019591      5.098826
 O      3.646673      4.127505      4.930603
 O      4.972214      4.986199      3.102854
 O      5.179363      6.651185      4.765258
 H      5.117528      5.924935      2.913270
 H      6.325702      3.666763      6.004812
 H      4.155100      4.544079      6.916935
 H      3.414683      4.030236      3.986722
          10
 STEP:         288
 P      5.020500      5.049866      4.939985
 O      4.964211      5.045747      6.800143
 O      6.400706      4.017699      5.100696
 O      3.648301      4.127166      4.929123
 O      4.968699      4.983428      3.096220
 O      5.180085      6.653337      4.764666
 H      5.112590      5.934028      2.944484
 H      6.329670      3.654023      6.009796
 H      4.156802      4.529694      6.912480
 H      3.418071      4.034151      3.986373
          10
 STEP:         289
 P      5.021192      5.052023      4.941295
 O      4.963218      5.045684      6.801380
 O      6.401932      4.015775      5.102465
 O      3.649740      4.126703      4.927702
 O      4.965208      4.980466      3.089562
 O      5.180779      6.655266      4.764243
 H      5.107702      5.943254      2.975891
 H      6.333599      3.642314      6.014369
 H      4.157526      4.514931      6.909295
 H      3.421594      4.038235      3.985611
          10
 STEP:         290
 P      5.022042      5.054433      4.942579
 O      4.962157      5.045588      6.802533
 O      6.403128      4.013809      5.104160
 O      3.650991      4.126121      4.926355
 O      4.961753      4.977365      3.082902
 O      5.181448      6.656968      4.763984
 H      5.102773      5.952137      3.007244
 H      6.337458      3.631909      6.018003
 H      4.157784      4.500113      6.907312
 H      3.425215      4.042466      3.984277
          10
 STEP:         291
 P      5.023046      5.057080      4.943839
 O      4.960993      5.045441      6.803606
 O      6.404294      4.011798      5.105803
 O      3.652055      4.125425      4.925091
 O      4.958347      4.974179      3.076260
 O      5.182093      6.658443      4.763884
 H      5.097707      5.960141      3.038266
 H      6.341213      3.623031      6.020296
 H      4.158117      4.485606      6.906447
 H      3.428909      4.046827      3.982262
          10
 STEP:         292
 P      5.024201      5.059940      4.945080
 O      4.959696      5.045226      6.804601
 O      6.405430      4.009738      5.107405
 O      3.652933      4.124619      4.923916
 O      4.955001      4.970965      3.069658
 O      5.182714      6.659692      4.763937
 H      5.092409      5.966739      3.068638
 H      6.344828      3.615835      6.020997
 H      4.159033      4.471768      6.906609
 H      3.432669      4.051304      3.979518
          10
 STEP:         293
 P      5.025503      5.062992      4.946306
 O      4.958243      5.044927      6.805518
 O      6.406536      4.007633      5.108969
 O      3.653629      4.123711      4.922833
 O      4.951726      4.967773      3.063119
 O      5.183314      6.660716      4.764139
 H      5.086797      5.971470      3.098007
 H      6.348261      3.610400      6.020023
 H      4.160958      4.458923      6.907704
 H      3.436506      4.055890      3.976067
          10
 STEP:         294
 P      5.026945      5.066213      4.947522
 O      4.956615      5.044533      6.806360
 O      6.407612      4.005491      5.110487
 O      3.654145      4.122706      4.921837
 O      4.948531      4.964648      3.056668
 O      5.183895      6.661519      4.764483
 H      5.080808      5.973980      3.125988
 H      6.351470      3.606721      6.017464
 H      4.164208      4.447325      6.909645
 H      3.440449      4.060583      3.971997
          10
 STEP:         295
 P      5.028521      5.069578      4.948732
 O      4.954804      5.044039      6.807128
 O      6.408661      4.003325      5.111941
 O      3.654485      4.121614      4.920923
 O      4.945422      4.961625      3.050328
 O      5.184458      6.662105      4.764964
 H      5.074397      5.974049      3.152183
 H      6.354411      3.604712      6.013576
 H      4.168967      4.437142      6.912348
 H      3.444538      4.065381      3.967454
          10
 STEP:         296
 P      5.030224      5.073064      4.949943
 O      4.952813      5.043446      6.807820
 O      6.409681      4.001154      5.113304
 O      3.654651      4.120442      4.920081
 O      4.942407      4.958730      3.044122
 O      5.185006      6.662481      4.765578
 H      5.067540      5.971594      3.176187
 H      6.357039      3.604210      6.008773
 H      4.175277      4.428443      6.915742
 H      3.448824      4.070282      3.962628
          10
 STEP:         297
 P      5.032046      5.076646      4.951162
 O      4.950651      5.042763      6.808438
 O      6.410675      3.998999      5.114542
 O      3.654649      4.119199      4.919297
 O      4.939487      4.955979      3.038070
 O      5.185541      6.662651      4.766318
 H      5.060229      5.966671      3.197603
 H      6.359310      3.604987      6.003597
 H      4.183043      4.421186      6.919766
 H      3.453356      4.075282      3.957731
          10
 STEP:         298
 P      5.033978      5.080299      4.952395
 O      4.948337      5.042002      6.808978
 O      6.411642      3.996884      5.115615
 O      3.654486      4.117896      4.918559
 O      4.936667      4.953381      3.032189
 O      5.186065      6.662622      4.767181
 H      5.052473      5.959462      3.216053
 H      6.361181      3.606767      5.998680
 H      4.192035      4.415222      6.924374
 H      3.458181      4.080369      3.952978
          10
 STEP:         299
 P      5.036013      5.084001      4.953651
 O      4.945898      5.041186      6.809439
 O      6.412584      3.994834      5.116482
 O      3.654169      4.116544      4.917855
 O      4.933945      4.950932      3.026493
 O      5.186580      6.662402      4.768162
 H      5.044295      5.950267      3.231191
 H      6.362615      3.609261      5.994685
 H      4.201909      4.410297      6.929534
 H      3.463336      4.085526      3.948569
          10
 STEP:         300
 P      5.038140      5.087729      4.954938
 O      4.943368      5.040340      6.809817
 O      6.413501      3.992873      5.117106
 O      3.653708      4.115154      4.917173
 O      4.931321      4.948624      3.020993
 O      5.187089      6.661997      4.769259
 H      5.035728      5.939492      3.242717
 H      6.363580      3.612197      5.992228
 H      4.212225      4.406067      6.935230
 H      3.468839      4.090728      3.944668
          10
 STEP:         301
 P      5.040351      5.091462      4.956263
 O      4.940782      5.039494      6.810110
 O      6.414391      3.991020      5.117456
 O      3.653113      4.113737      4.916504
 O      4.928795      4.946439      3.015693
 O      5.187594      6.661416      4.770467
 H      5.026811      5.927637      3.250387
 H      6.364054      3.615363      5.991795
 H      4.222489      4.402120      6.941457
 H      3.474695      4.095941      3.941396
          10
 STEP:         302
 P      5.042638      5.095180      4.957637
 O      4.938178      5.038682      6.810314
 O      6.415254      3.989289      5.117516
 O      3.652395      4.112307      4.915841
 O      4.926361      4.944350      3.010596
 O      5.188097      6.660666      4.771786
 H      5.017591      5.915286      3.254030
 H      6.364032      3.618635      5.993671
 H      4.232195      4.398021      6.948217
 H      3.480885      4.101123      3.938821
          10
 STEP:         303
 P      5.044991      5.098863      4.959065
 O      4.935591      5.037932      6.810427
 O      6.416089      3.987684      5.117285
 O      3.651569      4.110875      4.915181
 O      4.924019      4.942326      3.005699
 O      5.188600      6.659759      4.773210
 H      5.008116      5.903094      3.253555
 H      6.363523      3.621998      5.997885
 H      4.240888      4.393356      6.955509
 H      3.487375      4.106227      3.936951
          10
 STEP:         304
 P      5.047402      5.102494      4.960555
 O      4.933049      5.037270      6.810449
 O      6.416893      3.986206      5.116780
 O      3.650647      4.109454      4.914522
 O      4.921763      4.940330      3.000996
 O      5.189106      6.658703      4.774739
 H      4.998437      5.891760      3.248957
 H      6.362554      3.625547      6.004206
 H      4.248218      4.387793      6.963317
 H      3.494110      4.111199      3.935739
          10
 STEP:         305
 P      5.049862      5.106058      4.962113
 O      4.930569      5.036713      6.810380
 O      6.417661      3.984846      5.116031
 O      3.649645      4.108057      4.913867
 O      4.919590      4.938321      2.996480
 O      5.189616      6.657510      4.776369
 H      4.988600      5.882000      3.240313
 H      6.361169      3.629461      6.012173
 H      4.253988      4.381130      6.971595
 H      3.501021      4.115984      3.935085
          10
 STEP:         306
 P      5.052361      5.109538      4.963741
 O      4.928160      5.036268      6.810225
 O      6.418392      3.983593      5.115078
 O      3.648577      4.106693      4.913219
 O      4.917498      4.936257      2.992140
 O      5.190134      6.656192      4.778096
 H      4.978641      5.874487      3.227768
 H      6.359427      3.633973      6.021168
 H      4.258185      4.373332      6.980258
 H      3.508031      4.120525      3.934847
          10
 STEP:         307
 P      5.054892      5.112920      4.965441
 O      4.925817      5.035930      6.809993
 O      6.419079      3.982435      5.113969
 O      3.647458      4.105376      4.912585
 O      4.915483      4.934104      2.987970
 O      5.190662      6.654762      4.779918
 H      4.968589      5.869788      3.211514
 H      6.357396      3.639329      6.030497
 H      4.260973      4.364541      6.989176
 H      3.515053      4.124766      3.934851
          10
 STEP:         308
 P      5.057445      5.116191      4.967211
 O      4.923527      5.035685      6.809696
 O      6.419718      3.981361      5.112748
 O      3.646303      4.104114      4.911971
 O      4.913544      4.931836      2.983964
 O      5.191202      6.653236      4.781830
 H      4.958456      5.868279      3.191763
 H      6.355152      3.645756      6.039468
 H      4.262664      4.355049      6.998173
 H      3.522003      4.128655      3.934909
          10
 STEP:         309
 P      5.060011      5.119337      4.969048
 O      4.921269      5.035512      6.809348
 O      6.420305      3.980360      5.111459
 O      3.645125      4.102919      4.911383
 O      4.911681      4.929441      2.980120
 O      5.191757      6.651629      4.783829
 H      4.948240      5.870065      3.168723
 H      6.352773      3.653433      6.047460
 H      4.263665      4.345261      7.007043
 H      3.528797      4.132145      3.934835
          10
 STEP:         310
 P      5.062581      5.122348      4.970947
 O      4.919023      5.035385      6.808965
 O      6.420834      3.979428      5.110136
 O      3.643938      4.101799      4.910828
 O      4.909895      4.926928      2.976440
 O      5.192330      6.649960      4.785912
 H      4.937931      5.874934      3.142588
 H      6.350336      3.662477      6.053971
 H      4.264421      4.335633      7.015560
 H      3.535362      4.135195      3.934462
          10
 STEP:         311
 P      5.065146      5.125211      4.972900
 O      4.916767      5.035280      6.808563
 O      6.421302      3.978564      5.108806
 O      3.642756      4.100762      4.910308
 O      4.908185      4.924323      2.972928
 O      5.192923      6.648246      4.788075
 H      4.927516      5.882346      3.113545
 H      6.347918      3.672936      6.058646
 H      4.265357      4.326620      7.023496
 H      3.541634      4.137767      3.933663
          10
 STEP:         312
 P      5.067696      5.127917      4.974899
 O      4.914484      5.035175      6.808157
 O      6.421704      3.977769      5.107486
 O      3.641588      4.099816      4.909825
 O      4.906553      4.921671      2.969588
 O      5.193541      6.646507      4.790316
 H      4.916990      5.891480      3.081790
 H      6.345588      3.684785      6.061299
 H      4.266842      4.318625      7.030640
 H      3.547562      4.139834      3.932355
          10
 STEP:         313
 P      5.070223      5.130456      4.976934
 O      4.912162      5.035053      6.807761
 O      6.422037      3.977050      5.106182
 O      3.640447      4.098968      4.909375
 O      4.904997      4.919025      2.966421
 O      5.194186      6.644760      4.792632
 H      4.906361      5.901326      3.047553
 H      6.343414      3.697931      6.061921
 H      4.269152      4.311967      7.036811
 H      3.553109      4.141372      3.930517
          10
 STEP:         314
 P      5.072716      5.132821      4.978997
 O      4.909794      5.034903      6.807385
 O      6.422298      3.976418      5.104891
 O      3.639342      4.098225      4.908954
 O      4.903516      4.916446      2.963428
 O      5.194862      6.643025      4.795021
 H      4.895655      5.910787      3.011112
 H      6.341453      3.712220      6.060673
 H      4.272457      4.306851      7.041867
 H      3.558249      4.142364      3.928183
          10
 STEP:         315
 P      5.075166      5.135006      4.981078
 O      4.907384      5.034721      6.807038
 O      6.422485      3.975883      5.103599
 O      3.638283      4.097592      4.908552
 O      4.902107      4.913991      2.960599
 O      5.195572      6.641319      4.797480
 H      4.884917      5.918788      2.972803
 H      6.339758      3.727449      6.057885
 H      4.276809      4.303354      7.045718
 H      3.562971      4.142799      3.925444
          10
 STEP:         316
 P      5.077564      5.137004      4.983168
 O      4.904939      5.034511      6.806723
 O      6.422596      3.975460      5.102284
 O      3.637278      4.097074      4.908157
 O      4.900763      4.911710      2.957922
 O      5.196319      6.639660      4.800009
 H      4.874208      5.924360      2.933012
 H      6.338374      3.743375      6.054025
 H      4.282144      4.301422      7.048324
 H      3.567270      4.142671      3.922430
          10
 STEP:         317
 P      5.079899      5.138812      4.985259
 O      4.902474      5.034286      6.806441
 O      6.422631      3.975164      5.100918
 O      3.636336      4.096677      4.907758
 O      4.899481      4.909643      2.955379
 O      5.197107      6.638064      4.802606
 H      4.863601      5.926705      2.892163
 H      6.337342      3.759738      6.049675
 H      4.288287      4.300863      7.049702
 H      3.571150      4.141980      3.919302
          10
 STEP:         318
 P      5.082164      5.140427      4.987343
 O      4.900011      5.034064      6.806190
 O      6.422588      3.975010      5.099466
 O      3.635465      4.096404      4.907340
 O      4.898254      4.907816      2.952950
 O      5.197938      6.636544      4.805270
 H      4.853173      5.925234      2.850698
 H      6.336699      3.776276      6.045475
 H      4.294959      4.301360      7.049921
 H      3.574623      4.140731      3.916233
          10
 STEP:         319
 P      5.084350      5.141846      4.989412
 O      4.897576      5.033870      6.805962
 O      6.422468      3.975008      5.097899
 O      3.634671      4.096258      4.906891
 O      4.897077      4.906240      2.950613
 O      5.198817      6.635114      4.808000
 H      4.843000      5.919589      2.809060
 H      6.336484      3.792747      6.042055
 H      4.301800      4.302487      7.049097
 H      3.577703      4.138935      3.913393
          10
 STEP:         320
 P      5.086447      5.143071      4.991460
 O      4.895198      5.033733      6.805751
 O      6.422270      3.975170      5.096187
 O      3.633962      4.096243      4.906401
 O      4.895945      4.904911      2.948348
 O      5.199746      6.633787      4.810797
 H      4.833154      5.909654      2.767666
 H      6.336744      3.808945      6.039965
 H      4.308397      4.303740      7.047380
 H      3.580407      4.136609      3.910934
          10
 STEP:         321
 P      5.088448      5.144100      4.993479
 O      4.892908      5.033685      6.805547
 O      6.421995      3.975502      5.094314
 O      3.633343      4.096361      4.905861
 O      4.894855      4.903812      2.946137
 O      5.200727      6.632571      4.813658
 H      4.823693      5.895552      2.726891
 H      6.337535      3.824715      6.039594
 H      4.314319      4.304584      7.044939
 H      3.582753      4.133774      3.908974
          10
 STEP:         322
 P      5.090345      5.144935      4.995464
 O      4.890733      5.033755      6.805342
 O      6.421640      3.976007      5.092275
 O      3.632821      4.096613      4.905265
 O      4.893806      4.902912      2.943966
 O      5.201764      6.631478      4.816583
 H      4.814660      5.877641      2.687038
 H      6.338924      3.839955      6.041112
 H      4.319169      4.304510      7.041941
 H      3.584762      4.130456      3.907595
          10
 STEP:         323
 P      5.092131      5.145577      4.997409
 O      4.888696      5.033965      6.805129
 O      6.421203      3.976685      5.090081
 O      3.632400      4.097001      4.904612
 O      4.892795      4.902164      2.941827
 O      5.202858      6.630514      4.819572
 H      4.806076      5.856496      2.648325
 H      6.340994      3.854615      6.044449
 H      4.322632      4.303104      7.038523
 H      3.586454      4.126683      3.906828
          10
 STEP:         324
 P      5.093800      5.146030      4.999308
 O      4.886810      5.034330      6.804904
 O      6.420683      3.977534      5.087755
 O      3.632087      4.097524      4.903902
 O      4.891823      4.901513      2.939718
 O      5.204011      6.629686      4.822623
 H      4.797938      5.832878      2.610865
 H      6.343830      3.868682      6.049300
 H      4.324524      4.300108      7.034776
 H      3.587849      4.122487      3.906658
          10
 STEP:         325
 P      5.095345      5.146297      5.001156
 O      4.885079      5.034849      6.804671
 O      6.420077      3.978550      5.085334
 O      3.631885      4.098184      4.903139
 O      4.890893      4.900895      2.937642
 O      5.205226      6.629000      4.825734
 H      4.790218      5.807688      2.574654
 H      6.347519      3.882171      6.055180
 H      4.324816      4.295464      7.030729
 H      3.588968      4.117903      3.907019
          10
 STEP:         326
 P      5.096762      5.146382      5.002949
 O      4.883495      5.035509      6.804432
 O      6.419383      3.979728      5.082857
 O      3.631798      4.098979      4.902331
 O      4.890008      4.900240      2.935611
 O      5.206502      6.628459      4.828904
 H      4.782865      5.781895      2.539586
 H      6.352134      3.895103      6.061488
 H      4.323643      4.289326      7.026352
 H      3.589833      4.112967      3.907803
          10
 STEP:         327
 P      5.098046      5.146291      5.004683
 O      4.882042      5.036284      6.804198
 O      6.418599      3.981064      5.080368
 O      3.631829      4.099909      4.901487
 O      4.889172      4.899484      2.933640
 O      5.207842      6.628064      4.832132
 H      4.775814      5.756442      2.505468
 H      6.357734      3.907500      6.067584
 H      4.321279      4.282036      7.021564
 H      3.590465      4.107714      3.908867
          10
 STEP:         328
 P      5.099193      5.146029      5.006353
 O      4.880696      5.037141      6.803978
 O      6.417726      3.982555      5.077907
 O      3.631982      4.100972      4.900618
 O      4.888389      4.898567      2.931745
 O      5.209246      6.627816      4.835415
 H      4.768998      5.732143      2.472082
 H      6.364357      3.919379      6.072858
 H      4.318094      4.274071      7.016259
 H      3.590889      4.102184      3.910043
          10
 STEP:         329
 P      5.100199      5.145603      5.007958
 O      4.879433      5.038041      6.803783
 O      6.416765      3.984197      5.075510
 O      3.632259      4.102167      4.899736
 O      4.887663      4.897449      2.929940
 O      5.210715      6.627713      4.838752
 H      4.762364      5.709582      2.439242
 H      6.372016      3.930742      6.076777
 H      4.314506      4.265980      7.010320
 H      3.591130      4.096412      3.911154
          10
 STEP:         330
 P      5.101061      5.145022      5.009496
 O      4.878225      5.038945      6.803623
 O      6.415719      3.985988      5.073204
 O      3.632661      4.103491      4.898852
 O      4.886994      4.896104      2.928230
 O      5.212250      6.627753      4.842141
 H      4.755890      5.689045      2.406871
 H      6.380706      3.941581      6.078924
 H      4.310931      4.258314      7.003649
 H      3.591217      4.090440      3.912031
          10
 STEP:         331
 P      5.101776      5.144296      5.010965
 O      4.877050      5.039816      6.803505
 O      6.414592      3.987925      5.071006
 O      3.633189      4.104943      4.897976
 O      4.886382      4.894530      2.926612
 O      5.213849      6.627929      4.845578
 H      4.749597      5.670515      2.375048
 H      6.390404      3.951876      6.079023
 H      4.307744      4.251576      6.996178
 H      3.591183      4.084306      3.912525
          10
 STEP:         332
 P      5.102341      5.143433      5.012364
 O      4.875886      5.040625      6.803432
 O      6.413388      3.990005      5.068925
 O      3.633844      4.106518      4.897117
 O      4.885820      4.892740      2.925068
 O      5.215514      6.628236      4.849063
 H      4.743548      5.653709      2.344027
 H      6.401076      3.961603      6.076949
 H      4.305245      4.246174      6.987880
 H      3.591067      4.078053      3.912526
          10
 STEP:         333
 P      5.102754      5.142447      5.013694
 O      4.874721      5.041348      6.803406
 O      6.412113      3.992227      5.066960
 O      3.634626      4.108214      4.896279
 O      4.885304      4.890758      2.923572
 O      5.217245      6.628665      4.852592
 H      4.737841      5.638174      2.314207
 H      6.412681      3.970728      6.072734
 H      4.303645      4.242395      6.978772
 H      3.590910      4.071728      3.911976
          10
 STEP:         334
 P      5.103013      5.141348      5.014955
 O      4.873546      5.041970      6.803424
 O      6.410773      3.994587      5.065100
 O      3.635533      4.110028      4.895464
 O      4.884823      4.888616      2.922093
 O      5.219040      6.629207      4.856161
 H      4.732596      5.623377      2.286085
 H      6.425179      3.979221      6.066561
 H      4.303056      4.240389      6.968917
 H      3.590763      4.065381      3.910870
          10
 STEP:         335
 P      5.103116      5.140149      5.016148
 O      4.872359      5.042485      6.803481
 O      6.409375      3.997082      5.063322
 O      3.636565      4.111953      4.894670
 O      4.884369      4.886342      2.920594
 O      5.220900      6.629851      4.859768
 H      4.727938      5.608804      2.260181
 H      6.438533      3.987053      6.058759
 H      4.303481      4.240159      6.958420
 H      3.590680      4.059068      3.909259
          10
 STEP:         336
 P      5.103062      5.138865      5.017276
 O      4.871164      5.042897      6.803569
 O      6.407923      3.999706      5.061600
 O      3.637719      4.113986      4.893894
 O      4.883935      4.883963      2.919046
 O      5.222823      6.630585      4.863407
 H      4.723982      5.594020      2.236984
 H      6.452714      3.994204      6.049782
 H      4.304818      4.241566      6.947422
 H      3.590721      4.052850      3.907249
          10
 STEP:         337
 P      5.102849      5.137510      5.018339
 O      4.869972      5.043215      6.803679
 O      6.406423      4.002454      5.059897
 O      3.638992      4.116121      4.893126
 O      4.883513      4.881498      2.917419
 O      5.224808      6.631397      4.867075
 H      4.720821      5.578711      2.216893
 H      6.467706      4.000665      6.040178
 H      4.306870      4.244329      6.936094
 H      3.590948      4.046793      3.904979
          10
 STEP:         338
 P      5.102479      5.136097      5.019341
 O      4.868799      5.043459      6.803799
 O      6.404879      4.005319      5.058174
 O      3.640381      4.118350      4.892360
 O      4.883099      4.878956      2.915697
 O      5.226854      6.632272      4.870766
 H      4.718518      5.562708      2.200184
 H      6.483503      4.006439      6.030544
 H      4.309351      4.248048      6.924628
 H      3.591426      4.040968      3.902617
          10
 STEP:         339
 P      5.101951      5.134642      5.020284
 O      4.867663      5.043653      6.803919
 O      6.403295      4.008295      5.056394
 O      3.641882      4.120669      4.891586
 O      4.882690      4.876338      2.913869
 O      5.228960      6.633196      4.874477
 H      4.717101      5.545992      2.186982
 H      6.500110      4.011549      6.021467
 H      4.311913      4.252232      6.913223
 H      3.592219      4.035445      3.900337
          10
 STEP:         340
 P      5.101266      5.133159      5.021171
 O      4.866586      5.043825      6.804027
 O      6.401673      4.011373      5.054520
 O      3.643491      4.123071      4.890795
 O      4.882285      4.873636      2.911938
 O      5.231122      6.634156      4.878200
 H      4.716561      5.528698      2.177241
 H      6.517530      4.016032      6.013451
 H      4.314171      4.256338      6.902081
 H      3.593387      4.030297      3.898302
          10
 STEP:         341
 P      5.100427      5.131662      5.022005
 O      4.865587      5.044001      6.804114
 O      6.400018      4.014544      5.052527
 O      3.645203      4.125548      4.889979
 O      4.881886      4.870834      2.909917
 O      5.233340      6.635137      4.881932
 H      4.716847      5.511102      2.170740
 H      6.535755      4.019940      6.006851
 H      4.315747      4.259831      6.891387
 H      3.594984      4.025590      3.896655
          10
 STEP:         342
 P      5.099437      5.130167      5.022789
 O      4.864684      5.044204      6.804172
 O      6.398333      4.017797      5.050401
 O      3.647015      4.128094      4.889134
 O      4.881498      4.867906      2.907831
 O      5.235610      6.636124      4.885668
 H      4.717872      5.493616      2.167077
 H      6.554747      4.023339      6.001815
 H      4.316314      4.262247      6.881305
 H      3.597055      4.021384      3.895498
          10
 STEP:         343
 P      5.098300      5.128685      5.023527
 O      4.863888      5.044450      6.804196
 O      6.396627      4.021123      5.048141
 O      3.648920      4.130702      4.888255
 O      4.881129      4.864820      2.905714
 O      5.237929      6.637102      4.889401
 H      4.719514      5.476768      2.165684
 H      6.574424      4.026306      5.998258
 H      4.315641      4.263257      6.871970
 H      3.599636      4.017730      3.894892
          10
 STEP:         344
 P      5.097021      5.127232      5.024224
 O      4.863201      5.044742      6.804183
 O      6.394910      4.024511      5.045762
 O      3.650913      4.133367      4.887342
 O      4.880786      4.861539      2.903613
 O      5.240295      6.638060      4.893127
 H      4.721621      5.461172      2.165855
 H      6.594650      4.028924      5.995876
 H      4.313629      4.262718      6.863488
 H      3.602747      4.014667      3.894843
          10
 STEP:         345
 P      5.095605      5.125820      5.024883
 O      4.862617      5.045071      6.804131
 O      6.393196      4.027950      5.043287
 O      3.652988      4.136082      4.886397
 O      4.880480      4.858025      2.901575
 O      5.242703      6.638982      4.896841
 H      4.724032      5.447478      2.166806
 H      6.615231      4.031283      5.994187
 H      4.310324      4.260690      6.855935
 H      3.606399      4.012220      3.895308
          10
 STEP:         346
 P      5.094059      5.124462      5.025510
 O      4.862120      5.045418      6.804041
 O      6.391502      4.031427      5.040746
 O      3.655140      4.138842      4.885425
 O      4.880219      4.854239      2.899651
 O      5.245151      6.639857      4.900537
 H      4.726587      5.436311      2.167762
 H      6.635923      4.033475      5.992605
 H      4.305913      4.257432      6.849365
 H      3.610587      4.010401      3.896190
          10
 STEP:         347
 P      5.092389      5.123170      5.026108
 O      4.861688      5.045753      6.803914
 O      6.389845      4.034932      5.038172
 O      3.657362      4.141641      4.884433
 O      4.880012      4.850152      2.897882
 O      5.247633      6.640673      4.904212
 H      4.729157      5.428190      2.168059
 H      6.656450      4.035592      5.990513
 H      4.300692      4.253348      6.843817
 H      3.615293      4.009207      3.897352
          10
 STEP:         348
 P      5.090603      5.121956      5.026684
 O      4.861296      5.046043      6.803752
 O      6.388248      4.038452      5.035595
 O      3.659647      4.144474      4.883429
 O      4.879861      4.845745      2.896297
 O      5.250147      6.641419      4.907861
 H      4.731659      5.423445      2.167262
 H      6.676522      4.037724      5.987333
 H      4.295025      4.248937      6.839318
 H      3.620488      4.008624      3.898618
          10
 STEP:         349
 P      5.088708      5.120832      5.027243
 O      4.860916      5.046253      6.803557
 O      6.386727      4.041976      5.033040
 O      3.661988      4.147336      4.882422
 O      4.879769      4.841015      2.894903
 O      5.252687      6.642084      4.911479
 H      4.734076      5.422163      2.165243
 H      6.695859      4.039954      5.982581
 H      4.289299      4.244723      6.835888
 H      3.626135      4.008628      3.899795
          10
 STEP:         350
 P      5.086712      5.119808      5.027789
 O      4.860523      5.046350      6.803332
 O      6.385301      4.045493      5.030526
 O      3.664377      4.150221      4.881421
 O      4.879730      4.835977      2.893689
 O      5.255251      6.642661      4.915062
 H      4.736456      5.424164      2.162208
 H      6.714214      4.042360      5.975906
 H      4.283882      4.241198      6.833543
 H      3.632187      4.009190      3.900681
          10
 STEP:         351
 P      5.084623      5.118893      5.028328
 O      4.860096      5.046308      6.803078
 O      6.383983      4.048993      5.028059
 O      3.666806      4.153125      4.880436
 O      4.879737      4.830659      2.892621
 O      5.257833      6.643141      4.918606
 H      4.738899      5.429031      2.158650
 H      6.731387      4.045010      5.967116
 H      4.279089      4.238777      6.832297
 H      3.638594      4.010277      3.901088
          10
 STEP:         352
 P      5.082450      5.118099      5.028865
 O      4.859616      5.046106      6.802798
 O      6.382784      4.052468      5.025638
 O      3.669268      4.156041      4.879471
 O      4.879782      4.825100      2.891657
 O      5.260431      6.643517      4.922109
 H      4.741535      5.436176      2.155260
 H      6.747246      4.047964      5.956187
 H      4.275163      4.237766      6.832156
 H      3.645305      4.011857      3.900856
          10
 STEP:         353
 P      5.080200      5.117432      5.029403
 O      4.859073      5.045733      6.802494
 O      6.381707      4.055910      5.023252
 O      3.671753      4.158964      4.878529
 O      4.879854      4.819347      2.890748
 O      5.263041      6.643783      4.925568
 H      4.744505      5.444920      2.152812
 H      6.761734      4.051271      5.943272
 H      4.272255      4.238346      6.833125
 H      3.652267      4.013907      3.899871
          10
 STEP:         354
 P      5.077883      5.116899      5.029949
 O      4.858463      5.045186      6.802169
 O      6.380752      4.059312      5.020880
 O      3.674252      4.161886      4.877611
 O      4.879943      4.813445      2.889845
 O      5.265660      6.643936      4.928978
 H      4.747932      5.454573      2.152053
 H      6.774879      4.054974      5.928690
 H      4.270416      4.240557      6.835206
 H      3.659431      4.016409      3.898072
          10
 STEP:         355
 P      5.075507      5.116508      5.030505
 O      4.857786      5.044471      6.801824
 O      6.379912      4.062669      5.018492
 O      3.676756      4.164801      4.876712
 O      4.880042      4.807438      2.888906
 O      5.268284      6.643971      4.932336
 H      4.751916      5.464495      2.153635
 H      6.786799      4.059104      5.912915
 H      4.269597      4.244303      6.838393
 H      3.666747      4.019356      3.895460
          10
 STEP:         356
 P      5.073081      5.116263      5.031075
 O      4.857054      5.043602      6.801462
 O      6.379174      4.065976      5.016050
 O      3.679256      4.167701      4.875825
 O      4.880145      4.801363      2.887899
 O      5.270911      6.643886      4.935639
 H      4.756522      5.474141      2.158056
 H      6.797692      4.063691      5.896544
 H      4.269650      4.249353      6.842683
 H      3.674173      4.022755      3.892093
          10
 STEP:         357
 P      5.070613      5.116168      5.031663
 O      4.856279      5.042602      6.801085
 O      6.378521      4.069229      5.013513
 O      3.681741      4.170578      4.874939
 O      4.880250      4.795252      2.886802
 O      5.273537      6.643680      4.938884
 H      4.761779      5.483090      2.165640
 H      6.807827      4.068756      5.880257
 H      4.270334      4.255354      6.848066
 H      3.681666      4.026617      3.888081
          10
 STEP:         358
 P      5.068113      5.116223      5.032273
 O      4.855483      5.041500      6.800696
 O      6.377931      4.072427      5.010837
 O      3.684202      4.173424      4.874042
 O      4.880356      4.789126      2.885604
 O      5.276160      6.643351      4.942066
 H      4.767680      5.491062      2.176529
 H      6.817514      4.074323      5.864756
 H      4.271334      4.261859      6.854533
 H      3.689188      4.030965      3.883575
          10
 STEP:         359
 P      5.065589      5.116431      5.032907
 O      4.854690      5.040329      6.800296
 O      6.377386      4.075567      5.007984
 O      3.686628      4.176231      4.873118
 O      4.880465      4.782997      2.884306
 O      5.278778      6.642901      4.945182
 H      4.774187      5.497932      2.190683
 H      6.827063      4.080416      5.850689
 H      4.272288      4.268358      6.862074
 H      3.696699      4.035821      3.878747
          10
 STEP:         360
 P      5.063050      5.116791      5.033570
 O      4.853923      5.039125      6.799886
 O      6.376866      4.078647      5.004922
 O      3.689008      4.178991      4.872155
 O      4.880581      4.776870      2.882918
 O      5.281387      6.642331      4.948227
 H      4.781235      5.503731      2.207894
 H      6.836739      4.087060      5.838566
 H      4.272818      4.274333      6.870673
 H      3.704164      4.041211      3.873781
          10
 STEP:         361
 P      5.060504      5.117300      5.034263
 O      4.853207      5.037920      6.799470
 O      6.376359      4.081667      5.001635
 O      3.691332      4.181698      4.871138
 O      4.880707      4.770739      2.881461
 O      5.283987      6.641644      4.951197
 H      4.788738      5.508655      2.227802
 H      6.846713      4.094281      5.828690
 H      4.272580      4.279313      6.880311
 H      3.711546      4.047154      3.868850
          10
 STEP:         362
 P      5.057960      5.117954      5.034992
 O      4.852559      5.036741      6.799049
 O      6.375863      4.084625      4.998119
 O      3.693588      4.184345      4.870054
 O      4.880852      4.764588      2.879964
 O      5.286574      6.640843      4.954087
 H      4.796596      5.513048      2.249923
 H      6.857022      4.102104      5.821114
 H      4.271312      4.282939      6.890952
 H      3.718805      4.053665      3.864111
          10
 STEP:         363
 P      5.055425      5.118749      5.035759
 O      4.851990      5.035605      6.798628
 O      6.375384      4.087521      4.994388
 O      3.695766      4.186926      4.868893
 O      4.881021      4.758396      2.878458
 O      5.289146      6.639932      4.956894
 H      4.804702      5.517384      2.273689
 H      6.867561      4.110547      5.815637
 H      4.268877      4.285018      6.902537
 H      3.725903      4.060746      3.859690
          10
 STEP:         364
 P      5.052908      5.119678      5.036569
 O      4.851500      5.034517      6.798212
 O      6.374938      4.090355      4.990470
 O      3.697854      4.189436      4.867644
 O      4.881220      4.752134      2.876980
 O      5.291703      6.638918      4.959613
 H      4.812952      5.522225      2.298500
 H      6.878091      4.119618      5.811845
 H      4.265290      4.285554      6.914977
 H      3.732799      4.068392      3.855675
          10
 STEP:         365
 P      5.050416      5.120734      5.037425
 O      4.851083      5.033470      6.797811
 O      6.374546      4.093126      4.986400
 O      3.699840      4.191871      4.866303
 O      4.881455      4.745775      2.875559
 O      5.294240      6.637808      4.962240
 H      4.821255      5.528143      2.323791
 H      6.888280      4.129310      5.809185
 H      4.260718      4.284747      6.928141
 H      3.739449      4.076582      3.852115
          10
 STEP:         366
 P      5.047957      5.121909      5.038331
 O      4.850721      5.032448      6.797434
 O      6.374233      4.095835      4.982219
 O      3.701714      4.194228      4.864865
 O      4.881731      4.739296      2.874222
 O      5.296758      6.636609      4.964770
 H      4.829539      5.535636      2.349097
 H      6.897750      4.139601      5.807041
 H      4.255459      4.282954      6.941860
 H      3.745810      4.085285      3.849014
          10
 STEP:         367
 P      5.045537      5.123193      5.039291
 O      4.850392      5.031429      6.797096
 O      6.374024      4.098484      4.977969
 O      3.703464      4.196503      4.863329
 O      4.882048      4.732685      2.872981
 O      5.299252      6.635330      4.967202
 H      4.837756      5.545025      2.374114
 H      6.906123      4.150451      5.804813
 H      4.249902      4.280644      6.955926
 H      3.751838      4.094457      3.846336
          10
 STEP:         368
 P      5.043164      5.124575      5.040309
 O      4.850075      5.030386      6.796811
 O      6.373940      4.101076      4.973687
 O      3.705079      4.198696      4.861698
 O      4.882409      4.725947      2.871839
 O      5.301721      6.633981      4.969531
 H      4.845878      5.556368      2.398722
 H      6.913069      4.161809      5.801975
 H      4.244469      4.278322      6.970108
 H      3.757490      4.104045      3.844008
          10
 STEP:         369
 P      5.040844      5.126044      5.041388
 O      4.849744      5.029295      6.796594
 O      6.373997      4.103613      4.969405
 O      3.706549      4.200805      4.859975
 O      4.882811      4.719107      2.870784
 O      5.304162      6.632572      4.971754
 H      4.853894      5.569426      2.422978
 H      6.918336      4.173612      5.798119
 H      4.239576      4.276476      6.984163
 H      3.762726      4.113988      3.841922
          10
 STEP:         370
 P      5.038582      5.127588      5.042533
 O      4.849382      5.028134      6.796460
 O      6.374205      4.106102      4.965145
 O      3.707863      4.202829      4.858166
 O      4.883254      4.712205      2.869796
 O      5.306575      6.631114      4.973870
 H      4.861801      5.583676      2.447067
 H      6.921768      4.185792      5.792976
 H      4.235583      4.275527      6.997852
 H      3.767508      4.124219      3.839948
          10
 STEP:         371
 P      5.036385      5.129195      5.043745
 O      4.848973      5.026889      6.796423
 O      6.374566      4.108547      4.960921
 O      3.709011      4.204771      4.856279
 O      4.883738      4.705297      2.868852
 O      5.308957      6.629620      4.975876
 H      4.869591      5.598386      2.471237
 H      6.923323      4.198284      5.786432
 H      4.232771      4.275792      7.010954
 H      3.771807      4.134667      3.837939
          10
 STEP:         372
 P      5.034257      5.130851      5.045028
 O      4.848511      5.025552      6.796494
 O      6.375076      4.110954      4.956739
 O      3.709985      4.206631      4.854322
 O      4.884263      4.698444      2.867925
 O      5.311307      6.628101      4.977769
 H      4.877249      5.612706      2.495733
 H      6.923071      4.211026      5.778528
 H      4.231319      4.277461      7.023280
 H      3.775601      4.145261      3.835743
          10
 STEP:         373
 P      5.032203      5.132542      5.046385
 O      4.847995      5.024124      6.796681
 O      6.375721      4.113327      4.952595
 O      3.710775      4.208411      4.852305
 O      4.884829      4.691709      2.866995
 O      5.313623      6.626569      4.979549
 H      4.884750      5.625777      2.520745
 H      6.921199      4.223966      5.769457
 H      4.231293      4.280591      7.034684
 H      3.778878      4.155932      3.833214
          10
 STEP:         374
 P      5.030227      5.134254      5.047818
 O      4.847432      5.022615      6.796990
 O      6.376484      4.115671      4.948476
 O      3.711376      4.210115      4.850236
 O      4.885438      4.685151      2.866045
 O      5.315905      6.625038      4.981211
 H      4.892061      5.636811      2.546381
 H      6.917996      4.237072      5.759546
 H      4.232638      4.285097      7.045070
 H      3.781638      4.166612      3.830224
          10
 STEP:         375
 P      5.028331      5.135973      5.049328
 O      4.846837      5.021041      6.797420
 O      6.377338      4.117991      4.944365
 O      3.711779      4.211747      4.848122
 O      4.886091      4.678817      2.865063
 O      5.318153      6.623519      4.982756
 H      4.899143      5.645160      2.572656
 H      6.913838      4.250328      5.749238
 H      4.235186      4.290758      7.054397
 H      3.783895      4.177239      3.826668
          10
 STEP:         376
 P      5.026518      5.137685      5.050919
 O      4.846231      5.019428      6.797969
 O      6.378258      4.120288      4.940239
 O      3.711979      4.213310      4.845969
 O      4.886789      4.672748      2.864044
 O      5.320364      6.622025      4.984179
 H      4.905956      5.650356      2.599489
 H      6.909162      4.263739      5.739049
 H      4.238657      4.297226      7.062683
 H      3.785678      4.187756      3.822476
          10
 STEP:         377
 P      5.024788      5.139374      5.052592
 O      4.845640      5.017808      6.798629
 O      6.379212      4.122564      4.936075
 O      3.711973      4.214810      4.843782
 O      4.887531      4.666966      2.862988
 O      5.322540      6.620568      4.985480
 H      4.912465      5.652136      2.626721
 H      6.904428      4.277324      5.729521
 H      4.242677      4.304048      7.070002
 H      3.787029      4.198108      3.817613
          10
 STEP:         378
 P      5.023142      5.141027      5.054349
 O      4.845096      5.016215      6.799391
 O      6.380175      4.124822      4.931851
 O      3.711757      4.216253      4.841561
 O      4.888316      4.661484      2.861897
 O      5.324679      6.619162      4.986655
 H      4.918640      5.650462      2.654124
 H      6.900070      4.291111      5.721157
 H      4.246805      4.310696      7.076474
 H      3.788008      4.208246      3.812084
          10
 STEP:           1
 P      5.024746      5.139385      5.052551
 O      4.845632      5.017811      6.798574
 O      6.379195      4.122574      4.936094
 O      3.712076      4.214842      4.843799
 O      4.887509      4.666823      2.863007
 O      5.322558      6.620550      4.985541
 H      4.912617      5.653843      2.626522
 H      6.904457      4.277237      5.729190
 H      4.242402      4.303871      7.070485
 H      3.787245      4.198190      3.817948
          10
 STEP:           2
 P      5.023059      5.141049      5.054267
 O      4.845079      5.016221      6.799281
 O      6.380138      4.124842      4.931888
 O      3.711963      4.216316      4.841597
 O      4.888272      4.661205      2.861933
 O      5.324715      6.619124      4.986778
 H      4.918941      5.653738      2.653759
 H      6.900144      4.290942      5.720520
 H      4.246283      4.310374      7.077425
 H      3.788433      4.208406      3.812733
          10
 STEP:           3
 P      5.021456      5.142662      5.056069
 O      4.844600      5.014692      6.800079
 O      6.381065      4.127092      4.927605
 O      3.711637      4.217739      4.839363
 O      4.889075      4.655899      2.860826
 O      5.326835      6.617761      4.987888
 H      4.924905      5.650094      2.680950
 H      6.896604      4.304879      5.713457
 H      4.249861      4.316215      7.083638
 H      3.789310      4.218356      3.806851
          10
 STEP:           4
 P      5.019936      5.144210      5.057960
 O      4.844225      5.013259      6.800956
 O      6.381958      4.129326      4.923240
 O      3.711095      4.219117      4.837095
 O      4.889914      4.650893      2.859692
 O      5.328918      6.616470      4.988870
 H      4.930502      5.643204      2.707806
 H      6.894098      4.319051      5.708247
 H      4.252714      4.320897      7.089265
 H      3.789955      4.227993      3.800358
          10
 STEP:           5
 P      5.018498      5.145678      5.059943
 O      4.843979      5.011948      6.801901
 O      6.382811      4.131550      4.918801
 O      3.710339      4.220458      4.834791
 O      4.890783      4.646162      2.858539
 O      5.330964      6.615264      4.989722
 H      4.935740      5.633589      2.734018
 H      6.892745      4.333417      5.704918
 H      4.254492      4.324013      7.094430
 H      3.790463      4.237271      3.793338
          10
 STEP:           6
 P      5.017140      5.147055      5.062020
 O      4.843877      5.010778      6.802908
 O      6.383625      4.133771      4.914309
 O      3.709369      4.221769      4.832446
 O      4.891675      4.641664      2.857372
 O      5.332972      6.614151      4.990441
 H      4.940646      5.621986      2.759275
 H      6.892513      4.347887      5.703279
 H      4.254967      4.325299      7.099207
 H      3.790934      4.246148      3.785895
          10
 STEP:           7
 P      5.015858      5.148326      5.064194
 O      4.843926      5.009756      6.803975
 O      6.384412      4.135999      4.909798
 O      3.708185      4.223058      4.830056
 O      4.892581      4.637348      2.856197
 O      5.334941      6.613141      4.991028
 H      4.945269      5.609310      2.783292
 H      6.893240      4.362320      5.702949
 H      4.254066      4.324675      7.103601
 H      3.791479      4.254578      3.778145
          10
 STEP:           8
 P      5.014650      5.149481      5.066468
 O      4.844121      5.008876      6.805103
 O      6.385186      4.138246      4.905306
 O      3.706793      4.224333      4.827614
 O      4.893491      4.633154      2.855017
 O      5.336870      6.612242      4.991480
 H      4.949670      5.596590      2.805818
 H      6.894676      4.376531      5.703410
 H      4.251883      4.322250      7.107538
 H      3.792212      4.262520      3.770206
          10
 STEP:           9
 P      5.013512      5.150509      5.068845
 O      4.844448      5.008122      6.806300
 O      6.385968      4.140526      4.900878
 O      3.705195      4.225603      4.825116
 O      4.894394      4.629019      2.853830
 O      5.338757      6.611462      4.991797
 H      4.953928      5.584874      2.826661
 H      6.896524      4.390310      5.704085
 H      4.248661      4.318310      7.110876
 H      3.793250      4.269933      3.762192
          10
 STEP:          10
 P      5.012441      5.151401      5.071326
 O      4.844885      5.007469      6.807577
 O      6.386774      4.142851      4.896556
 O      3.703396      4.226875      4.822558
 O      4.895280      4.624887      2.852631
 O      5.340603      6.610804      4.991979
 H      4.958122      5.575110      2.845684
 H      6.898488      4.403437      5.704401
 H      4.244753      4.313265      7.113418
 H      3.794706      4.276776      3.754205
          10
 STEP:          11
 P      5.011434      5.152147      5.073915
 O      4.845406      5.006887      6.808948
 O      6.387623      4.145235      4.892375
 O      3.701404      4.228158      4.819937
 O      4.896139      4.620714      2.851415
 O      5.342405      6.610275      4.992025
 H      4.962324      5.568005      2.862805
 H      6.900308      4.415705      5.703843
 H      4.240570      4.307592      7.114950
 H      3.796691      4.283016      3.746329
          10
 STEP:          12
 P      5.010485      5.152741      5.076612
 O      4.845986      5.006346      6.810423
 O      6.388528      4.147690      4.888364
 O      3.699223      4.229460      4.817249
 O      4.896963      4.616479      2.850174
 O      5.344163      6.609876      4.991934
 H      4.966587      5.563925      2.877982
 H      6.901783      4.426932      5.701998
 H      4.236531      4.301778      7.115260
 H      3.799309      4.288620      3.738625
          10
 STEP:          13
 P      5.009592      5.153179      5.079419
 O      4.846597      5.005819      6.812013
 O      6.389496      4.150226      4.884543
 O      3.696862      4.230792      4.814495
 O      4.897747      4.612182      2.848899
 O      5.345876      6.609609      4.991708
 H      4.970938      5.562832      2.891189
 H      6.902793      4.436974      5.698577
 H      4.233017      4.296271      7.114169
 H      3.802655      4.293566      3.731133
          10
 STEP:          14
 P      5.008751      5.153455      5.082335
 O      4.847222      5.005281      6.813726
 O      6.390530      4.152851      4.880924
 O      3.694329      4.232161      4.811674
 O      4.898488      4.607850      2.847584
 O      5.347545      6.609474      4.991348
 H      4.975368      5.564313      2.902403
 H      6.903299      4.445735      5.693432
 H      4.230340      4.291434      7.111548
 H      3.806819      4.297839      3.723865
          10
 STEP:          15
 P      5.007957      5.153569      5.085360
 O      4.847844      5.004715      6.815564
 O      6.391628      4.155573      4.877512
 O      3.691632      4.233577      4.808789
 O      4.899183      4.603525      2.846227
 O      5.349169      6.609468      4.990854
 H      4.979842      5.567663      2.911588
 H      6.903355      4.453170      5.686557
 H      4.228719      4.287530      7.107326
 H      3.811880      4.301431      3.716810
          10
 STEP:          16
 P      5.007207      5.153518      5.088492
 O      4.848456      5.004111      6.817526
 O      6.392781      4.158390      4.874301
 O      3.688783      4.235050      4.805844
 O      4.899831      4.599261      2.844824
 O      5.350747      6.609589      4.990228
 H      4.984298      5.572012      2.918699
 H      6.903104      4.459293      5.678088
 H      4.228268      4.284696      7.101500
 H      3.817909      4.304344      3.709933
          10
 STEP:          17
 P      5.006497      5.153306      5.091730
 O      4.849058      5.003465      6.819607
 O      6.393975      4.161300      4.871281
 O      3.685791      4.236586      4.802844
 O      4.900433      4.595112      2.843376
 O      5.352276      6.609830      4.989471
 H      4.988664      5.576445      2.923689
 H      6.902768      4.464174      5.668299
 H      4.228988      4.282944      7.094131
 H      3.824968      4.306588      3.703176
          10
 STEP:          18
 P      5.005823      5.152934      5.095071
 O      4.849653      5.002780      6.821797
 O      6.395190      4.164296      4.868433
 O      3.682669      4.238196      4.799797
 O      4.900988      4.591130      2.841883
 O      5.353753      6.610186      4.988587
 H      4.992862      5.580112      2.926519
 H      6.902644      4.467936      5.657579
 H      4.230771      4.282161      7.085342
 H      3.833117      4.308185      3.696459
          10
 STEP:          19
 P      5.005181      5.152408      5.098512
 O      4.850254      5.002069      6.824085
 O      6.396404      4.167367      4.865730
 O      3.679431      4.239886      4.796712
 O      4.901496      4.587357      2.840344
 O      5.355176      6.610649      4.987576
 H      4.996819      5.582294      2.927166
 H      6.903085      4.470749      5.646412
 H      4.233406      4.282113      7.075307
 H      3.842408      4.309166      3.689685
          10
 STEP:          20
 P      5.004568      5.151733      5.102049
 O      4.850877      5.001346      6.826456
 O      6.397592      4.170499      4.863145
 O      3.676093      4.241664      4.793597
 O      4.901957      4.583822      2.838760
 O      5.356541      6.611208      4.986442
 H      5.000471      5.582455      2.925629
 H      6.904471      4.472813      5.635332
 H      4.236596      4.282467      7.064241
 H      3.852888      4.309572      3.682740
          10
 STEP:          21
 P      5.003980      5.150917      5.105681
 O      4.851542      5.000633      6.828894
 O      6.398730      4.173676      4.860648
 O      3.672670      4.243537      4.790464
 O      4.902368      4.580541      2.837128
 O      5.357844      6.611851      4.985186
 H      5.003769      5.580260      2.921936
 H      6.907177      4.474342      5.624877
 H      4.239980      4.282817      7.052385
 H      3.864605      4.309454      3.675496
          10
 STEP:          22
 P      5.003414      5.149969      5.109404
 O      4.852268      4.999951      6.831383
 O      6.399794      4.176884      4.858211
 O      3.669182      4.245510      4.787324
 O      4.902727      4.577515      2.835447
 O      5.359082      6.612567      4.983812
 H      5.006682      5.575593      2.916144
 H      6.911530      4.475536      5.615519
 H      4.243172      4.282727      7.039983
 H      3.877604      4.308876      3.667809
          10
 STEP:          23
 P      5.002868      5.148899      5.113216
 O      4.853076      4.999321      6.833910
 O      6.400769      4.180110      4.855813
 O      3.665645      4.247589      4.784186
 O      4.903030      4.574732      2.833711
 O      5.360251      6.613341      4.982322
 H      5.009195      5.568556      2.908338
 H      6.917761      4.476560      5.607607
 H      4.245804      4.281781      7.027267
 H      3.891932      4.307913      3.659526
          10
 STEP:          24
 P      5.002339      5.147719      5.117112
 O      4.853979      4.998758      6.836463
 O      6.401646      4.183345      4.853445
 O      3.662079      4.249779      4.781063
 O      4.903269      4.572164      2.831917
 O      5.361347      6.614158      4.980718
 H      5.011317      5.559469      2.898628
 H      6.925968      4.477515      5.601311
 H      4.247577      4.279643      7.014435
 H      3.907638      4.306654      3.650477
          10
 STEP:          25
 P      5.001823      5.146440      5.121092
 O      4.854984      4.998269      6.839034
 O      6.402425      4.186582      4.851108
 O      3.658504      4.252085      4.777966
 O      4.903440      4.569768      2.830058
 O      5.362366      6.615002      4.979004
 H      5.013073      5.548855      2.887144
 H      6.936089      4.478433      5.596593
 H      4.248305      4.276108      7.001644
 H      3.924776      4.305198      3.640478
          10
 STEP:          26
 P      5.001319      5.145076      5.125153
 O      4.856090      4.997851      6.841619
 O      6.403116      4.189821      4.848814
 O      3.654941      4.254510      4.774906
 O      4.903532      4.567491      2.828129
 O      5.363306      6.615858      4.977183
 H      5.014509      5.537417      2.874032
 H      6.947900      4.479275      5.593218
 H      4.247941      4.271141      6.989002
 H      3.943403      4.303663      3.629332
          10
 STEP:          27
 P      5.000822      5.143638      5.129294
 O      4.857286      4.997488      6.844218
 O      6.403740      4.193063      4.846583
 O      3.651410      4.257060      4.771896
 O      4.903538      4.565267      2.826122
 O      5.364161      6.616709      4.975257
 H      5.015680      5.525990      2.859444
 H      6.961038      4.479948      5.590792
 H      4.246590      4.264887      6.976580
 H      3.963577      4.302176      3.616820
          10
 STEP:          28
 P      5.000329      5.142140      5.133513
 O      4.858552      4.997157      6.846832
 O      6.404320      4.196313      4.844443
 O      3.647933      4.259739      4.768947
 O      4.903449      4.563028      2.824031
 O      5.364928      6.617540      4.973229
 H      5.016648      5.515460      2.843530
 H      6.975040      4.480327      5.588819
 H      4.244488      4.257648      6.964418
 H      3.985354      4.300879      3.602710
          10
 STEP:          29
 P      4.999834      5.140594      5.137809
 O      4.859863      4.996827      6.849464
 O      6.404886      4.199572      4.842422
 O      3.644531      4.262550      4.766074
 O      4.903260      4.560709      2.821849
 O      5.365604      6.618334      4.971103
 H      5.017461      5.506662      2.826432
 H      6.989394      4.480278      5.586769
 H      4.241964      4.249847      6.952544
 H      4.008773      4.299921      3.586760
          10
 STEP:          30
 P      4.999331      5.139014      5.142181
 O      4.861193      4.996461      6.852117
 O      6.405467      4.202844      4.840546
 O      3.641227      4.265500      4.763295
 O      4.902969      4.558255      2.819566
 O      5.366186      6.619077      4.968881
 H      5.018142      5.500253      2.808281
 H      7.003583      4.479683      5.584135
 H      4.239394      4.241963      6.940988
 H      4.033837      4.299453      3.568734
          10
 STEP:          31
 P      4.998812      5.137410      5.146627
 O      4.862513      4.996027      6.854794
 O      6.406089      4.206130      4.838837
 O      3.638041      4.268592      4.760629
 O      4.902584      4.555630      2.817168
 O      5.366671      6.619753      4.966568
 H      5.018672      5.496596      2.789208
 H      7.017132      4.478453      5.580486
 H      4.237151      4.234485      6.929788
 H      4.060476      4.299613      3.548437
          10
 STEP:          32
 P      4.998269      5.135793      5.151147
 O      4.863802      4.995491      6.857497
 O      6.406774      4.209425      4.837310
 O      3.634995      4.271833      4.758096
 O      4.902126      4.552823      2.814632
 O      5.367056      6.620350      4.964167
 H      5.018978      5.495685      2.769354
 H      7.029643      4.476539      5.575494
 H      4.235567      4.227852      6.919001
 H      4.088499      4.300507      3.525769
          10
 STEP:          33
 P      4.997692      5.134175      5.155738
 O      4.865039      4.994829      6.860227
 O      6.407538      4.212727      4.835971
 O      3.632109      4.275229      4.755718
 O      4.901632      4.549850      2.811922
 O      5.367341      6.620855      4.961682
 H      5.018935      5.497133      2.748887
 H      7.040816      4.473940      5.568960
 H      4.234905      4.222424      6.908695
 H      4.117513      4.302179      3.500803
          10
 STEP:          34
 P      4.997071      5.132565      5.160397
 O      4.866212      4.994021      6.862985
 O      6.408392      4.216025      4.834820
 O      3.629402      4.278784      4.753518
 O      4.901159      4.546755      2.808984
 O      5.367522      6.621255      4.959117
 H      5.018379      5.500244      2.728012
 H      7.050468      4.470702      5.560818
 H      4.235334      4.218453      6.898959
 H      4.146838      4.304580      3.473890
          10
 STEP:          35
 P      4.996396      5.130973      5.165119
 O      4.867315      4.993055      6.865772
 O      6.409336      4.219310      4.833849
 O      3.626894      4.282507      4.751514
 O      4.900794      4.543600      2.805740
 O      5.367599      6.621539      4.956476
 H      5.017123      5.504122      2.706975
 H      7.058549      4.466914      5.551145
 H      4.236923      4.216065      6.889893
 H      4.175398      4.307522      3.445771
          10
 STEP:          36
 P      4.995658      5.129406      5.169899
 O      4.868348      4.991928      6.868585
 O      6.410364      4.222569      4.833041
 O      3.624601      4.286401      4.749724
 O      4.900650      4.540466      2.802087
 O      5.367571      6.621698      4.953765
 H      5.014981      5.507810      2.686046
 H      7.065141      4.462711      5.540155
 H      4.239635      4.215261      6.881608
 H      4.201634      4.310649      3.417671
          10
 STEP:          37
 P      4.994849      5.127874      5.174728
 O      4.869318      4.990644      6.871424
 O      6.411459      4.225786      4.832371
 O      3.622541      4.290471      4.748158
 O      4.900870      4.537437      2.797894
 O      5.367435      6.621721      4.950989
 H      5.011791      5.510411      2.665502
 H      7.070463      4.458264      5.528194
 H      4.243330      4.215907      6.874224
 H      4.223485      4.313421      3.391317
          10
 STEP:          38
 P      4.993964      5.126387      5.179595
 O      4.870235      4.989215      6.874288
 O      6.412598      4.228944      4.831810
 O      3.620727      4.294719      4.746824
 O      4.901613      4.534601      2.793021
 O      5.367191      6.621599      4.948155
 H      5.007429      5.511185      2.645597
 H      7.074853      4.453774      5.515717
 H      4.247774      4.217751      6.867867
 H      4.238577      4.315170      3.368752
          10
 STEP:          39
 P      4.993002      5.124954      5.184489
 O      4.871115      4.987660      6.877175
 O      6.413749      4.232027      4.831325
 O      3.619171      4.299146      4.745727
 O      4.903022      4.532027      2.787344
 O      5.366836      6.621323      4.945270
 H      5.001822      5.509623      2.626540
 H      7.078751      4.449460      5.503259
 H      4.252653      4.220432      6.862662
 H      4.244728      4.315273      3.351860
          10
 STEP:          40
 P      4.991965      5.123586      5.189397
 O      4.871978      4.986001      6.880083
 O      6.414875      4.235016      4.830880
 O      3.617882      4.303748      4.744868
 O      4.905172      4.529750      2.780800
 O      5.366366      6.620884      4.942342
 H      4.994949      5.505488      2.608466
 H      7.082651      4.445545      5.491394
 H      4.257589      4.223508      6.858734
 H      4.240711      4.313403      3.341690
          10
 STEP:          41
 P      4.990859      5.122294      5.194304
 O      4.872842      4.984264      6.883009
 O      6.415941      4.237895      4.830441
 O      3.616864      4.308520      4.744247
 O      4.908042      4.527754      2.773408
 O      5.365779      6.620272      4.939381
 H      4.986844      5.498839      2.591426
 H      7.087049      4.442236      5.480673
 H      4.262178      4.226492      6.856196
 H      4.226820      4.309711      3.338005
          10
 STEP:          42
 P      4.989692      5.121091      5.199195
 O      4.873729      4.982473      6.885952
 O      6.416911      4.240650      4.829980
 O      3.616115      4.313456      4.743864
 O      4.911518      4.525977      2.765261
 O      5.365071      6.619480      4.936398
 H      4.977582      5.490026      2.575378
 H      7.092365      4.439708      5.471559
 H      4.266022      4.228896      6.855154
 H      4.204797      4.304784      3.339400
          10
 STEP:          43
 P      4.988476      5.119989      5.204055
 O      4.874656      4.980651      6.888909
 O      6.417760      4.243270      4.829478
 O      3.615632      4.318545      4.743717
 O      4.915435      4.524328      2.756501
 O      5.364236      6.618498      4.933402
 H      4.967268      5.479665      2.560191
 H      7.098878      4.438080      5.464359
 H      4.268777      4.230292      6.855699
 H      4.177201      4.299425      3.343910
          10
 STEP:          44
 P      4.987227      5.119000      5.208869
 O      4.875636      4.978813      6.891881
 O      6.418476      4.245749      4.828929
 O      3.615408      4.323777      4.743801
 O      4.919618      4.522710      2.747284
 O      5.363272      6.617319      4.930405
 H      4.956021      5.468578      2.545662
 H      7.106664      4.437411      5.459188
 H      4.270189      4.230360      6.857905
 H      4.146698      4.294414      3.349626
          10
 STEP:          45
 P      4.985957      5.118135      5.213624
 O      4.876670      4.976968      6.894864
 O      6.419058      4.248084      4.828340
 O      3.615434      4.329139      4.744107
 O      4.923913      4.521026      2.737749
 O      5.362173      6.615939      4.927416
 H      4.943959      5.457710      2.531540
 H      7.115576      4.437694      5.455954
 H      4.270134      4.228935      6.861826
 H      4.115632      4.290377      3.355025
          10
 STEP:          46
 P      4.984682      5.117406      5.218305
 O      4.877754      4.975112      6.897858
 O      6.419520      4.250276      4.827729
 O      3.615700      4.334620      4.744624
 O      4.928194      4.519190      2.728010
 O      5.360935      6.614351      4.924448
 H      4.931184      5.448019      2.517548
 H      7.125262      4.438864      5.454381
 H      4.268634      4.226033      6.867494
 H      4.085882      4.287757      3.359046
          10
 STEP:          47
 P      4.983415      5.116819      5.222902
 O      4.878873      4.973233      6.900863
 O      6.419888      4.252331      4.827125
 O      3.616193      4.340208      4.745339
 O      4.932366      4.517134      2.718152
 O      5.359554      6.612555      4.921509
 H      4.917772      5.440334      2.503429
 H      7.135214      4.440817      5.454063
 H      4.265855      4.221845      6.874916
 H      4.058879      4.286830      3.361029
          10
 STEP:          48
 P      4.982168      5.116383      5.227404
 O      4.880008      4.971311      6.903880
 O      6.420190      4.254254      4.826556
 O      3.616903      4.345892      4.746239
 O      4.936362      4.514817      2.708236
 O      5.358026      6.610548      4.918611
 H      4.903785      5.435218      2.488981
 H      7.144844      4.443424      5.454524
 H      4.262091      4.216711      6.884071
 H      4.035681      4.287733      3.360612
          10
 STEP:          49
 P      4.980951      5.116101      5.231802
 O      4.881135      4.969319      6.906911
 O      6.420458      4.256051      4.826053
 O      3.617819      4.351664      4.747311
 O      4.940129      4.512223      2.698304
 O      5.356349      6.608333      4.915762
 H      4.889280      5.432865      2.474089
 H      7.153553      4.446554      5.455285
 H      4.257716      4.211072      6.894903
 H      4.017053      4.290500      3.357627
          10
 STEP:          50
 P      4.979771      5.115976      5.236089
 O      4.882231      4.967230      6.909961
 O      6.420721      4.257730      4.825644
 O      3.618929      4.357516      4.748541
 O      4.943632      4.509367      2.688376
 O      5.354519      6.605911      4.912970
 H      4.874332      5.433066      2.458739
 H      7.160799      4.450084      5.455911
 H      4.253150      4.205421      6.907325
 H      4.003543      4.295087      3.352020
          10
 STEP:          51
 P      4.978634      5.116008      5.240261
 O      4.883272      4.965020      6.913035
 O      6.421002      4.259295      4.825351
 O      3.620225      4.363443      4.749920
 O      4.946838      4.506290      2.678460
 O      5.352537      6.603289      4.910241
 H      4.859058      5.435252      2.443015
 H      7.166141      4.453910      5.456050
 H      4.248808      4.200245      6.921217
 H      3.995547      4.301391      3.343784
          10
 STEP:          52
 P      4.977541      5.116197      5.244314
 O      4.884238      4.962666      6.916142
 O      6.421316      4.260752      4.825189
 O      3.621700      4.369439      4.751435
 O      4.949718      4.503050      2.668553
 O      5.350402      6.600470      4.907583
 H      4.843622      5.438605      2.427072
 H      7.169272      4.457954      5.455452
 H      4.245071      4.195984      6.936431
 H      3.993343      4.309264      3.332921
          10
 STEP:          53
 P      4.976493      5.116538      5.248245
 O      4.885116      4.960155      6.919290
 O      6.421671      4.262102      4.825169
 O      3.623347      4.375501      4.753079
 O      4.952247      4.499714      2.658650
 O      5.348117      6.597465      4.904999
 H      4.828234      5.442192      2.411104
 H      7.170038      4.462170      5.453987
 H      4.242251      4.192996      6.952800
 H      3.997114      4.318517      3.319428
          10
 STEP:          54
 P      4.975489      5.117026      5.252054
 O      4.885899      4.957477      6.922490
 O      6.422064      4.263348      4.825291
 O      3.625165      4.381625      4.754845
 O      4.954402      4.496351      2.648740
 O      5.345683      6.594281      4.902495
 H      4.813148      5.445092      2.395308
 H      7.168446      4.466545      5.451642
 H      4.240572      4.191536      6.970139
 H      4.006949      4.328926      3.303301
          10
 STEP:          55
 P      4.974522      5.117654      5.255740
 O      4.886585      4.954634      6.925752
 O      6.422481      4.264487      4.825550
 O      3.627151      4.387807      4.756729
 O      4.956166      4.493026      2.638812
 O      5.343105      6.590931      4.900073
 H      4.798635      5.446499      2.379856
 H      7.164664      4.471100      5.448527
 H      4.240159      4.191735      6.988261
 H      4.022814      4.340222      3.284553
          10
 STEP:          56
 P      4.973588      5.118413      5.259304
 O      4.887183      4.951633      6.929086
 O      6.422904      4.265518      4.825932
 O      3.629306      4.394047      4.758728
 O      4.957532      4.489793      2.628853
 O      5.340390      6.587426      4.897738
 H      4.784975      5.445780      2.364871
 H      7.159016      4.475894      5.444867
 H      4.241029      4.193599      7.006980
 H      4.044510      4.352091      3.263267
          10
 STEP:          57
 P      4.972679      5.119293      5.262748
 O      4.887708      4.948491      6.932501
 O      6.423302      4.266436      4.826419
 O      3.631632      4.400341      4.760838
 O      4.958507      4.486699      2.618841
 O      5.337545      6.583781      4.895491
 H      4.772443      5.442520      2.350410
 H      7.151964      4.481019      5.440987
 H      4.243088      4.197005      7.026122
 H      4.071591      4.364161      3.239659
          10
 STEP:          58
 P      4.971786      5.120282      5.266074
 O      4.888181      4.945235      6.936006
 O      6.423641      4.267234      4.826987
 O      3.634129      4.406687      4.763058
 O      4.959123      4.483779      2.608746
 O      5.334577      6.580014      4.893336
 H      4.761290      5.436536      2.336454
 H      7.144073      4.486599      5.437293
 H      4.246134      4.201706      7.045533
 H      4.103264      4.375998      3.214177
          10
 STEP:          59
 P      4.970899      5.121368      5.269285
 O      4.888633      4.941895      6.939607
 O      6.423883      4.267905      4.827610
 O      3.636799      4.413083      4.765385
 O      4.959442      4.481057      2.598520
 O      5.331496      6.576141      4.891273
 H      4.751738      5.427883      2.322901
 H      7.135969      4.492777      5.434232
 H      4.249868      4.207348      7.065083
 H      4.138263      4.387099      3.187615
          10
 STEP:          60
 P      4.970011      5.122537      5.272384
 O      4.889095      4.938510      6.943307
 O      6.423991      4.268442      4.828261
 O      3.639641      4.419525      4.767816
 O      4.959568      4.478548      2.588091
 O      5.328311      6.572185      4.889304
 H      4.743963      5.416854      2.309565
 H      7.128268      4.499702      5.432243
 H      4.253914      4.213491      7.084675
 H      4.174730      4.396899      3.161240
          10
 STEP:          61
 P      4.969113      5.123777      5.275373
 O      4.889605      4.935120      6.947106
 O      6.423934      4.268838      4.828919
 O      3.642653      4.426007      4.770345
 O      4.959649      4.476255      2.577359
 O      5.325031      6.568164      4.887429
 H      4.738080      5.403961      2.296179
 H      7.121506      4.507503      5.431696
 H      4.257849      4.219650      7.104242
 H      4.210142      4.404794      3.136891
          10
 STEP:          62
 P      4.968198      5.125075      5.278258
 O      4.890196      4.931766      6.951003
 O      6.423692      4.269091      4.829572
 O      3.645829      4.432522      4.772963
 O      4.959874      4.474172      2.566197
 O      5.321667      6.564104      4.885649
 H      4.734131      5.389907      2.282412
 H      7.116062      4.516270      5.432828
 H      4.261246      4.225342      7.123740
 H      4.241405      4.410184      3.116957
          10
 STEP:          63
 P      4.967263      5.126418      5.281042
 O      4.890902      4.928483      6.954994
 O      6.423255      4.269199      4.830218
 O      3.649159      4.439061      4.775660
 O      4.960445      4.472275      2.554467
 O      5.318228      6.560026      4.883965
 H      4.732063      5.375541      2.267892
 H      7.112099      4.526024      5.435699
 H      4.263727      4.230141      7.143139
 H      4.265323      4.412553      3.104060
          10
 STEP:          64
 P      4.966307      5.127795      5.283732
 O      4.891747      4.925301      6.959076
 O      6.422630      4.269169      4.830866
 O      3.652630      4.445613      4.778423
 O      4.961516      4.470528      2.542066
 O      5.314724      6.555956      4.882377
 H      4.731725      5.361782      2.252247
 H      7.109552      4.536706      5.440169
 H      4.265009      4.233740      7.162401
 H      4.279539      4.411574      3.100317
          10
 STEP:          65
 P      4.965330      5.129195      5.286334
 O      4.892746      4.922236      6.963247
 O      6.421838      4.269011      4.831540
 O      3.656224      4.452165      4.781239
 O      4.963131      4.468876      2.528976
 O      5.311162      6.551919      4.880885
 H      4.732873      5.349529      2.235152
 H      7.108145      4.548172      5.445919
 H      4.264951      4.235991      7.181461
 H      4.283541      4.407206      3.106441
          10
 STEP:          66
 P      4.964339      5.130610      5.288855
 O      4.893902      4.919293      6.967507
 O      6.420905      4.268740      4.832270
 O      3.659919      4.458702      4.784093
 O      4.965208      4.467252      2.515286
 O      5.307553      6.547940      4.879489
 H      4.735188      5.339555      2.216378
 H      7.107448      4.560212      5.452490
 H      4.263575      4.236927      7.200215
 H      4.278906      4.399731      3.121357
          10
 STEP:          67
 P      4.963340      5.132032      5.291304
 O      4.895210      4.916467      6.971858
 O      6.419865      4.268374      4.833092
 O      3.663691      4.465204      4.786968
 O      4.967583      4.465587      2.501159
 O      5.303905      6.544045      4.878189
 H      4.738323      5.332400      2.195830
 H      7.106951      4.572563      5.459351
 H      4.261056      4.236748      7.218507
 H      4.268539      4.389692      3.142666
          10
 STEP:          68
 P      4.962343      5.133453      5.293689
 O      4.896655      4.913743      6.976303
 O      6.418750      4.267931      4.834043
 O      3.667511      4.471652      4.789845
 O      4.970075      4.463824      2.486780
 O      5.300225      6.540259      4.876984
 H      4.741957      5.328288      2.173571
 H      7.106138      4.584944      5.465960
 H      4.257696      4.235785      7.236137
 H      4.255581      4.377786      3.167523
          10
 STEP:          69
 P      4.961363      5.134870      5.296019
 O      4.898215      4.911100      6.980849
 O      6.417589      4.267431      4.835158
 O      3.671348      4.478022      4.792705
 O      4.972528      4.461925      2.472306
 O      5.296521      6.536608      4.875875
 H      4.745833      5.327087      2.149823
 H      7.104547      4.597079      5.471820
 H      4.253875      4.234445      7.252874
 H      4.242692      4.364755      3.193310
          10
 STEP:          70
 P      4.960412      5.136275      5.298306
 O      4.899867      4.908516      6.985500
 O      6.416405      4.266890      4.836464
 O      3.675171      4.484291      4.795524
 O      4.974824      4.459875      2.457858
 O      5.292802      6.533118      4.874861
 H      4.749782      5.328332      2.124948
 H      7.101812      4.608718      5.476512
 H      4.249997      4.233156      7.268475
 H      4.231834      4.351307      3.217923
          10
 STEP:          71
 P      4.959506      5.137666      5.300558
 O      4.901590      4.905969      6.990261
 O      6.415213      4.266323      4.837984
 O      3.678946      4.490431      4.798280
 O      4.976881      4.457683      2.443518
 O      5.289077      6.529814      4.873941
 H      4.753723      5.331301      2.099409
 H      7.097694      4.619655      5.479729
 H      4.246446      4.232313      7.282710
 H      4.224317      4.338078      3.239800
          10
 STEP:          72
 P      4.958660      5.139038      5.302785
 O      4.903364      4.903445      6.995132
 O      6.414017      4.265739      4.839732
 O      3.682642      4.496415      4.800949
 O      4.978646      4.455371      2.429338
 O      5.285352      6.526722      4.873114
 H      4.757640      5.335127      2.073721
 H      7.092089      4.629743      5.481285
 H      4.243541      4.232241      7.295378
 H      4.220939      4.325612      3.257843
          10
 STEP:          73
 P      4.957887      5.140387      5.304997
 O      4.905174      4.900931      7.000114
 O      6.412817      4.265146      4.841713
 O      3.686227      4.502218      4.803510
 O      4.980083      4.452972      2.415343
 O      5.281638      6.523865      4.872379
 H      4.761555      5.338915      2.048411
 H      7.085041      4.638899      5.481121
 H      4.241514      4.233169      7.306322
 H      4.222122      4.314362      3.271306
          10
 STEP:          74
 P      4.957199      5.141709      5.307204
 O      4.907013      4.898425      7.005201
 O      6.411602      4.264546      4.843928
 O      3.689669      4.507812      4.805943
 O      4.981174      4.450516      2.401543
 O      5.277944      6.521267      4.871733
 H      4.765502      5.341834      2.023973
 H      7.076732      4.647114      5.479309
 H      4.240487      4.235215      7.315445
 H      4.228038      4.304698      3.279684
          10
 STEP:          75
 P      4.956606      5.142999      5.309414
 O      4.908880      4.895928      7.010386
 O      6.410352      4.263937      4.846364
 O      3.692943      4.513175      4.808232
 O      4.981913      4.448031      2.387935
 O      5.274278      6.518952      4.871175
 H      4.769504      5.343193      2.000841
 H      7.067481      4.654457      5.476040
 H      4.240466      4.238378      7.322708
 H      4.238701      4.296913      3.282630
          10
 STEP:          76
 P      4.956115      5.144252      5.311638
 O      4.910784      4.893452      7.015657
 O      6.409045      4.263310      4.849003
 O      3.696023      4.518284      4.810364
 O      4.982302      4.445535      2.374518
 O      5.270653      6.516940      4.870702
 H      4.773562      5.342479      1.979372
 H      7.057724      4.661067      5.471618
 H      4.241340      4.242541      7.328142
 H      4.254025      4.291236      3.279887
          10
 STEP:          77
 P      4.955731      5.145463      5.313882
 O      4.912741      4.891011      7.021000
 O      6.407649      4.262654      4.851823
 O      3.698887      4.523123      4.812333
 O      4.982353      4.443036      2.361288
 O      5.267078      6.515254      4.870311
 H      4.777646      5.339386      1.959827
 H      7.047991      4.667154      5.466429
 H      4.242879      4.247478      7.331835
 H      4.273859      4.287832      3.271273
          10
 STEP:          78
 P      4.955454      5.146626      5.316154
 O      4.914772      4.888627      7.026397
 O      6.406133      4.261955      4.854794
 O      3.701520      4.527677      4.814134
 O      4.982083      4.440536      2.348245
 O      5.263564      6.513912      4.869999
 H      4.781699      5.333817      1.942368
 H      7.038867      4.672980      5.460918
 H      4.244755      4.252873      7.333934
 H      4.297988      4.286805      3.256677
          10
 STEP:          79
 P      4.955284      5.147734      5.318461
 O      4.916904      4.886327      7.031831
 O      6.404467      4.261199      4.857888
 O      3.703909      4.531939      4.815770
 O      4.981518      4.438023      2.335386
 O      5.260123      6.512932      4.869765
 H      4.785635      5.325894      1.927047
 H      7.030943      4.678830      5.455534
 H      4.246558      4.258341      7.334622
 H      4.326112      4.288190      3.236116
          10
 STEP:          80
 P      4.955215      5.148782      5.320808
 O      4.919165      4.884138      7.037282
 O      6.402623      4.260370      4.861081
 O      3.706045      4.535907      4.817242
 O      4.980695      4.435477      2.322696
 O      5.256763      6.512330      4.869604
 H      4.789345      5.315949      1.913803
 H      7.024752      4.684978      5.450676
 H      4.247836      4.263467      7.334108
 H      4.357793      4.291940      3.209824
          10
 STEP:          81
 P      4.955242      5.149764      5.323199
 O      4.921585      4.882088      7.042734
 O      6.400583      4.259460      4.864351
 O      3.707919      4.539579      4.818557
 O      4.979663      4.432873      2.310143
 O      5.253493      6.512119      4.869516
 H      4.792703      5.304520      1.902457
 H      7.020703      4.691641      5.446632
 H      4.248144      4.267855      7.332594
 H      4.392383      4.297909      3.178393
          10
 STEP:          82
 P      4.955357      5.150674      5.325639
 O      4.924186      4.880198      7.048172
 O      6.398342      4.258465      4.867687
 O      3.709523      4.542956      4.819722
 O      4.978498      4.430178      2.297667
 O      5.250322      6.512312      4.869499
 H      4.795573      5.292324      1.892714
 H      7.019027      4.698934      5.443532
 H      4.247104      4.271175      7.330254
 H      4.428926      4.305832      3.142969
          10
 STEP:          83
 P      4.955553      5.151508      5.328128
 O      4.926986      4.878484      7.053583
 O      6.395903      4.257387      4.871087
 O      3.710851      4.546038      4.820743
 O      4.977298      4.427362      2.285170
 O      5.247260      6.512916      4.869550
 H      4.797821      5.280222      1.884175
 H      7.019745      4.706845      5.441324
 H      4.244459      4.273218      7.327208
 H      4.466067      4.315309      3.105467
          10
 STEP:          84
 P      4.955823      5.152264      5.330670
 O      4.929990      4.876951      7.058961
 O      6.393287      4.256238      4.874560
 O      3.711898      4.548825      4.821627
 O      4.976190      4.424399      2.272502
 O      5.244315      6.513937      4.869668
 H      4.799325      5.269154      1.876361
 H      7.022665      4.715232      5.439782
 H      4.240120      4.273930      7.323511
 H      4.501991      4.325809      3.068777
          10
 STEP:          85
 P      4.956160      5.152940      5.333263
 O      4.933187      4.875593      7.064303
 O      6.390521      4.255035      4.878121
 O      3.712664      4.551317      4.822380
 O      4.975326      4.421269      2.259453
 O      5.241493      6.515375      4.869853
 H      4.799986      5.260050      1.868767
 H      7.027423      4.723835      5.438552
 H      4.234188      4.273421      7.319150
 H      4.534469      4.336718      3.036798
          10
 STEP:          86
 P      4.956561      5.153537      5.335908
 O      4.936556      4.874394      7.069609
 O      6.387640      4.253801      4.881790
 O      3.713147      4.553514      4.823007
 O      4.974855      4.417957      2.245775
 O      5.238801      6.517229      4.870104
 H      4.799740      5.253714      1.860922
 H      7.033531      4.732322      5.437199
 H      4.226943      4.271953      7.314061
 H      4.561204      4.347459      3.013972
          10
 STEP:          87
 P      4.957022      5.154058      5.338605
 O      4.940066      4.873329      7.074881
 O      6.384681      4.252559      4.885591
 O      3.713349      4.555415      4.823512
 O      4.974886      4.414450      2.231261
 O      5.236241      6.519493      4.870425
 H      4.798563      5.250707      1.852468
 H      7.040445      4.740327      5.435276
 H      4.218807      4.269895      7.308150
 H      4.580552      4.357678      3.003986
          10
 STEP:          88
 P      4.957541      5.154511      5.341354
 O      4.943679      4.872371      7.080122
 O      6.381679      4.251334      4.889542
 O      3.713274      4.557021      4.823900
 O      4.975431      4.410734      2.215848
 O      5.233815      6.522155      4.870815
 H      4.796482      5.251257      1.843216
 H      7.047623      4.747491      5.432368
 H      4.210289      4.267680      7.301323
 H      4.592284      4.367361      3.008086
          10
 STEP:          89
 P      4.958119      5.154901      5.344153
 O      4.947354      4.871489      7.085331
 O      6.378663      4.250143      4.893661
 O      3.712926      4.558331      4.824174
 O      4.976402      4.406804      2.199654
 O      5.231522      6.525202      4.871281
 H      4.793575      5.255199      1.833183
 H      7.054573      4.753506      5.428133
 H      4.201928      4.265744      7.293509
 H      4.597693      4.376747      3.024374
          10
 STEP:          90
 P      4.958758      5.155240      5.347004
 O      4.951053      4.870656      7.090506
 O      6.375658      4.249002      4.897962
 O      3.712315      4.559344      4.824338
 O      4.977654      4.402676      2.182924
 O      5.229360      6.528616      4.871824
 H      4.789981      5.261999      1.822572
 H      7.060893      4.758130      5.422323
 H      4.194234      4.264488      7.284679
 H      4.598897      4.386117      3.048797
          10
 STEP:          91
 P      4.959460      5.155539      5.349906
 O      4.954742      4.869848      7.095642
 O      6.372679      4.247920      4.902455
 O      3.711450      4.560062      4.824396
 O      4.979040      4.398394      2.165926
 O      5.227326      6.532376      4.872452
 H      4.785888      5.270827      1.811724
 H      7.066289      4.761209      5.414795
 H      4.187647      4.264237      7.274854
 H      4.597993      4.395638      3.076803
          10
 STEP:          92
 P      4.960227      5.155811      5.352857
 O      4.958391      4.869045      7.100729
 O      6.369737      4.246898      4.907143
 O      3.710342      4.560485      4.824349
 O      4.980435      4.394019      2.148885
 O      5.225414      6.536459      4.873171
 H      4.781521      5.280675      1.801039
 H      7.070595      4.762686      5.405515
 H      4.182498      4.265224      7.264108
 H      4.596612      4.405332      3.104447
          10
 STEP:          93
 P      4.961062      5.156069      5.355856
 O      4.961978      4.868235      7.105754
 O      6.366837      4.245934      4.912019
 O      3.709008      4.560619      4.824201
 O      4.981749      4.389622      2.131969
 O      5.223623      6.540837      4.873987
 H      4.777123      5.290496      1.790905
 H      7.073781      4.762603      5.394549
 H      4.178998      4.267576      7.252565
 H      4.595860      4.415107      3.128738
          10
 STEP:          94
 P      4.961967      5.156328      5.358901
 O      4.965489      4.867414      7.110704
 O      6.363972      4.245020      4.917070
 O      3.707463      4.560468      4.823953
 O      4.982917      4.385276      2.115294
 O      5.221947      6.545484      4.874906
 H      4.772932      5.299306      1.781642
 H      7.075952      4.761102      5.382058
 H      4.177216      4.271310      7.240389
 H      4.596424      4.424804      3.147577
          10
 STEP:          95
 P      4.962941      5.156602      5.361986
 O      4.968917      4.866582      7.115562
 O      6.361131      4.244142      4.922275
 O      3.705726      4.560040      4.823612
 O      4.983897      4.381046      2.098936
 O      5.220383      6.550370      4.875937
 H      4.769165      5.306270      1.773477
 H      7.077348      4.758423      5.368281
 H      4.177085      4.276336      7.227780
 H      4.598690      4.434221      3.159585
          10
 STEP:          96
 P      4.963983      5.156903      5.365106
 O      4.972264      4.865749      7.120312
 O      6.358293      4.243280      4.927611
 O      3.703821      4.559344      4.823183
 O      4.984662      4.376983      2.082944
 O      5.218927      6.555465      4.877085
 H      4.765997      5.310749      1.766527
 H      7.078328      4.754888      5.353515
 H      4.178400      4.282460      7.214959
 H      4.602852      4.443143      3.163914
          10
 STEP:          97
 P      4.965088      5.157243      5.368256
 O      4.975540      4.864927      7.124936
 O      6.355431      4.242409      4.933049
 O      3.701769      4.558391      4.822675
 O      4.985195      4.373130      2.067354
 O      5.217576      6.560741      4.878358
 H      4.763563      5.312328      1.760802
 H      7.079339      4.750879      5.338091
 H      4.180835      4.289406      7.202154
 H      4.608994      4.451348      3.160094
          10
 STEP:          98
 P      4.966249      5.157634      5.371426
 O      4.978764      4.864132      7.129421
 O      6.352516      4.241506      4.938563
 O      3.699595      4.557196      4.822100
 O      4.985490      4.369509      2.052187
 O      5.216325      6.566167      4.879760
 H      4.761945      5.310826      1.756207
 H      7.080876      4.746812      5.322336
 H      4.183962      4.296829      7.189595
 H      4.617144      4.458611      3.147918
          10
 STEP:          99
 P      4.967458      5.158085      5.374608
 O      4.981954      4.863384      7.133751
 O      6.349521      4.240544      4.944128
 O      3.697327      4.555771      4.821473
 O      4.985546      4.366134      2.037462
 O      5.215174      6.571716      4.881299
 H      4.761172      5.306308      1.752543
 H      7.083422      4.743088      5.306542
 H      4.187292      4.304351      7.177496
 H      4.627295      4.464708      3.127390
          10
 STEP:         100
 P      4.968702      5.158604      5.377791
 O      4.985134      4.862706      7.137916
 O      6.346424      4.239504      4.949722
 O      3.694990      4.554134      4.820810
 O      4.985368      4.362999      2.023186
 O      5.214118      6.577359      4.882977
 H      4.761222      5.299078      1.749517
 H      7.087367      4.740047      5.290932
 H      4.190316      4.311588      7.166050
 H      4.639414      4.469417      3.098725
          10
 STEP:         101
 P      4.969968      5.159199      5.380965
 O      4.988324      4.862113      7.141908
 O      6.343214      4.238369      4.955331
 O      3.692613      4.552301      4.820130
 O      4.984972      4.360085      2.009352
 O      5.213157      6.583070      4.884800
 H      4.762020      5.289683      1.746743
 H      7.092946      4.737920      5.275627
 H      4.192565      4.318199      7.155422
 H      4.653415      4.472522      3.062406
          10
 STEP:         102
 P      4.971244      5.159875      5.384118
 O      4.991540      4.861619      7.145719
 O      6.339895      4.237134      4.960944
 O      3.690221      4.550288      4.819454
 O      4.984381      4.357354      1.995937
 O      5.212289      6.588824      4.886772
 H      4.763440      5.278892      1.743749
 H      7.100177      4.736798      5.260645
 H      4.193672      4.323920      7.145748
 H      4.669131      4.473825      3.019298
          10
 STEP:         103
 P      4.972514      5.160639      5.387239
 O      4.994789      4.861231      7.149347
 O      6.336483      4.235799      4.966557
 O      3.687841      4.548115      4.818804
 O      4.983633      4.354760      1.982888
 O      5.211512      6.594598      4.888897
 H      4.765319      5.267653      1.739994
 H      7.108844      4.736622      5.245913
 H      4.193419      4.328595      7.137139
 H      4.686258      4.473164      2.970812
          10
 STEP:         104
 P      4.973764      5.161494      5.390318
 O      4.998067      4.860948      7.152789
 O      6.333011      4.234376      4.972171
 O      3.685497      4.545798      4.818201
 O      4.982778      4.352241      1.970111
 O      5.210825      6.600369      4.891179
 H      4.767471      5.257024      1.734894
 H      7.118519      4.737200      5.231293
 H      4.191764      4.332195      7.129687
 H      4.704301      4.470447      2.919105
          10
 STEP:         105
 P      4.974979      5.162444      5.393343
 O      5.001359      4.860763      7.156042
 O      6.329521      4.232879      4.977788
 O      3.683213      4.543353      4.817665
 O      4.981879      4.349733      1.957449
 O      5.210225      6.606115      4.893622
 H      4.769713      5.248054      1.727872
 H      7.128613      4.738245      5.216620
 H      4.188848      4.334812      7.123469
 H      4.722515      4.465694      2.867276
          10
 STEP:         106
 P      4.976146      5.163495      5.396304
 O      5.004639      4.860663      7.159106
 O      6.326060      4.231326      4.983411
 O      3.681010      4.540795      4.817214
 O      4.981013      4.347169      1.944677
 O      5.209711      6.611814      4.896230
 H      4.771890      5.241636      1.718423
 H      7.138456      4.739423      5.201736
 H      4.184967      4.336637      7.118556
 H      4.739890      4.459082      2.819470
          10
 STEP:         107
 P      4.977253      5.164650      5.399195
 O      5.007875      4.860631      7.161977
 O      6.322675      4.229735      4.989042
 O      3.678912      4.538139      4.816863
 O      4.980265      4.344492      1.931504
 O      5.209280      6.617446      4.899007
 H      4.773901      5.238352      1.706197
 H      7.147375      4.740401      5.186516
 H      4.180528      4.337931      7.115013
 H      4.755230      4.450948      2.780643
          10
 STEP:         108
 P      4.978289      5.165913      5.402007
 O      5.011035      4.860647      7.164656
 O      6.319411      4.228120      4.994680
 O      3.676937      4.535398      4.816627
 O      4.979706      4.341668      1.917639
 O      5.208928      6.622990      4.901955
 H      4.775715      5.238350      1.691070
 H      7.154755      4.740881      5.170877
 H      4.175995      4.338983      7.112897
 H      4.767438      4.441699      2.755546
          10
 STEP:         109
 P      4.979244      5.167286      5.404734
 O      5.014086      4.860695      7.167139
 O      6.316302      4.226493      5.000323
 O      3.675105      4.532584      4.816516
 O      4.979373      4.338698      1.902898
 O      5.208655      6.628424      4.905079
 H      4.777375      5.241312      1.673187
 H      7.160096      4.740630      5.154785
 H      4.171832      4.340080      7.112257
 H      4.775963      4.431618      2.746940
          10
 STEP:         110
 P      4.980111      5.168774      5.407372
 O      5.017000      4.860758      7.169425
 O      6.313376      4.224861      5.005967
 O      3.673435      4.529708      4.816542
 O      4.979242      4.335628      1.887304
 O      5.208456      6.633729      4.908380
 H      4.778978      5.246522      1.652940
 H      7.163044      4.739497      5.138247
 H      4.168459      4.341474      7.113134
 H      4.781072      4.420734      2.754159
          10
 STEP:         111
 P      4.980883      5.170378      5.409918
 O      5.019752      4.860825      7.171514
 O      6.310645      4.223229      5.011604
 O      3.671945      4.526782      4.816711
 O      4.979248      4.332527      1.871059
 O      5.208332      6.638887      4.911862
 H      4.780655      5.253012      1.630913
 H      7.163411      4.737424      5.121308
 H      4.166216      4.343365      7.115552
 H      4.783672      4.408912      2.773421
          10
 STEP:         112
 P      4.981552      5.172100      5.412370
 O      5.022323      4.860888      7.173404
 O      6.308114      4.221594      5.017226
 O      3.670651      4.523817      4.817027
 O      4.979311      4.329469      1.854449
 O      5.208278      6.643879      4.915527
 H      4.782543      5.259719      1.607780
 H      7.161188      4.734447      5.104039
 H      4.165338      4.345888      7.119522
 H      4.784841      4.396056      2.799562
          10
 STEP:         113
 P      4.982113      5.173943      5.414725
 O      5.024702      4.860944      7.175096
 O      6.305775      4.219951      5.022826
 O      3.669570      4.520822      4.817493
 O      4.979363      4.326512      1.837741
 O      5.208293      6.648689      4.919379
 H      4.784766      5.265639      1.584224
 H      7.156544      4.730696      5.086520
 H      4.165940      4.349103      7.125040
 H      4.785479      4.382225      2.827668
          10
 STEP:         114
 P      4.982561      5.175907      5.416983
 O      5.026889      4.860995      7.176591
 O      6.303609      4.218287      5.028394
 O      3.668716      4.517808      4.818111
 O      4.979357      4.323698      1.821141
 O      5.208376      6.653301      4.923418
 H      4.787416      5.269915      1.560875
 H      7.149820      4.726395      5.068829
 H      4.168015      4.352998      7.132089
 H      4.786200      4.367616      2.853805
          10
 STEP:         115
 P      4.982893      5.177990      5.419144
 O      5.028891      4.861051      7.177890
 O      6.301588      4.216587      5.033922
 O      3.668100      4.514784      4.818882
 O      4.979265      4.321049      1.804799
 O      5.208524      6.657704      4.927647
 H      4.790550      5.271903      1.538265
 H      7.141508      4.721842      5.051029
 H      4.171428      4.357487      7.140636
 H      4.787371      4.352515      2.875112
          10
 STEP:         116
 P      4.983104      5.180192      5.421206
 O      5.030721      4.861122      7.178996
 O      6.299676      4.214832      5.039404
 O      3.667736      4.511759      4.819807
 O      4.979073      4.318573      1.788815
 O      5.208736      6.661886      4.932066
 H      4.794184      5.271196      1.516816
 H      7.132215      4.717401      5.033157
 H      4.175928      4.362419      7.150636
 H      4.789178      4.337233      2.889642
          10
 STEP:         117
 P      4.983191      5.182509      5.423170
 O      5.032403      4.861224      7.179913
 O      6.297834      4.212999      5.044838
 O      3.667632      4.508742      4.820885
 O      4.978773      4.316260      1.773252
 O      5.209010      6.665837      4.936676
 H      4.798296      5.267629      1.496830
 H      7.122612      4.713463      5.015217
 H      4.181161      4.367590      7.162032
 H      4.791690      4.322081      2.896155
          10
 STEP:         118
 P      4.983149      5.184937      5.425034
 O      5.033961      4.861376      7.180644
 O      6.296025      4.211071      5.050220
 O      3.667797      4.505745      4.822115
 O      4.978369      4.314087      1.758147
 O      5.209344      6.669551      4.941476
 H      4.802823      5.261286      1.478495
 H      7.113358      4.710411      4.997177
 H      4.186701      4.372758      7.174758
 H      4.794915      4.307346      2.893918
          10
 STEP:         119
 P      4.982973      5.187468      5.426800
 O      5.035427      4.861596      7.181193
 O      6.294215      4.209030      5.055554
 O      3.668237      4.502775      4.823498
 O      4.977867      4.312019      1.743521
 O      5.209738      6.673021      4.946464
 H      4.807668      5.252484      1.461887
 H      7.105014      4.708567      4.978973
 H      4.192084      4.377667      7.188743
 H      4.798825      4.293284      2.882554
          10
 STEP:         120
 P      4.982658      5.190094      5.428468
 O      5.036831      4.861904      7.181564
 O      6.292385      4.206869      5.060840
 O      3.668957      4.499844      4.825035
 O      4.977279      4.310009      1.729383
 O      5.210189      6.676245      4.951636
 H      4.812700      5.241767      1.446979
 H      7.097962      4.708147      4.960531
 H      4.196862      4.382079      7.203909
 H      4.803380      4.280118      2.861955
          10
 STEP:         121
 P      4.982199      5.192807      5.430039
 O      5.038199      4.862317      7.181764
 O      6.290530      4.204589      5.066080
 O      3.669960      4.496961      4.826726
 O      4.976619      4.308001      1.715736
 O      5.210699      6.679220      4.956988
 H      4.817763      5.229880      1.433645
 H      7.092340      4.709216      4.941786
 H      4.200658      4.385803      7.220170
 H      4.808534      4.268029      2.832258
          10
 STEP:         122
 P      4.981589      5.195594      5.431514
 O      5.039552      4.862847      7.181798
 O      6.288663      4.202202      5.071274
 O      3.671247      4.494137      4.828574
 O      4.975904      4.305928      1.702565
 O      5.211268      6.681947      4.962516
 H      4.822683      5.217728      1.421674
 H      7.088024      4.711677      4.922710
 H      4.203220      4.388727      7.237432
 H      4.814219      4.257155      2.793901
          10
 STEP:         123
 P      4.980823      5.198443      5.432896
 O      5.040900      4.863500      7.181672
 O      6.286810      4.199729      5.076417
 O      3.672818      4.491382      4.830581
 O      4.975156      4.303725      1.689836
 O      5.211897      6.684429      4.968215
 H      4.827287      5.206303      1.410788
 H      7.084656      4.715280      4.903329
 H      4.204464      4.390837      7.255582
 H      4.820331      4.247572      2.747741
          10
 STEP:         124
 P      4.979894      5.201341      5.434186
 O      5.042242      4.864276      7.181396
 O      6.285009      4.197200      5.081503
 O      3.674669      4.488707      4.832748
 O      4.974398      4.301330      1.677475
 O      5.212585      6.686670      4.974079
 H      4.831414      5.196582      1.400673
 H      7.081708      4.719661      4.883730
 H      4.204487      4.392227      7.274482
 H      4.826692      4.239272      2.695255
          10
 STEP:         125
 P      4.978800      5.204274      5.435387
 O      5.043566      4.865168      7.180982
 O      6.283302      4.194649      5.086523
 O      3.676798      4.486121      4.835077
 O      4.973658      4.298700      1.665353
 O      5.213336      6.688677      4.980103
 H      4.834943      5.189397      1.391021
 H      7.078570      4.724388      4.864056
 H      4.203558      4.393089      7.293963
 H      4.833019      4.232136      2.638777
          10
 STEP:         126
 P      4.977535      5.207227      5.436502
 O      5.044853      4.866165      7.180441
 O      6.281732      4.192111      5.091463
 O      3.679199      4.483633      4.837567
 O      4.972972      4.295816      1.653268
 O      5.214150      6.690458      4.986281
 H      4.837806      5.185306      1.381582
 H      7.074631      4.729013      4.844491
 H      4.202077      4.393689      7.313823
 H      4.838870      4.225901      2.581769
          10
 STEP:         127
 P      4.976098      5.210187      5.437536
 O      5.046079      4.867253      7.179790
 O      6.280335      4.189621      5.096312
 O      3.681863      4.481252      4.840219
 O      4.972381      4.292694      1.640930
 O      5.215028      6.692020      4.992607
 H      4.839998      5.184498      1.372205
 H      7.069348      4.733116      4.825237
 H      4.200524      4.394336      7.333831
 H      4.843617      4.220136      2.528989
          10
 STEP:         128
 P      4.974487      5.213138      5.438493
 O      5.047219      4.868419      7.179046
 O      6.279140      4.187209      5.101059
 O      3.684783      4.478983      4.843030
 O      4.971934      4.289381      1.627974
 O      5.215971      6.693374      4.999077
 H      4.841572      5.186770      1.362868
 H      7.062298      4.736340      4.806489
 H      4.199391      4.395345      7.353739
 H      4.846471      4.214266      2.486205
          10
 STEP:         129
 P      4.972705      5.216066      5.439378
 O      5.048249      4.869648      7.178226
 O      6.278167      4.184899      5.105693
 O      3.687948      4.476834      4.845995
 O      4.971674      4.285950      1.614053
 O      5.216977      6.694528      5.005686
 H      4.842623      5.191589      1.353672
 H      7.053199      4.738407      4.788418
 H      4.199134      4.397006      7.373292
 H      4.846662      4.207697      2.458851
          10
 STEP:         130
 P      4.970753      5.218959      5.440198
 O      5.049151      4.870931      7.177347
 O      6.277424      4.182711      5.110207
 O      3.691347      4.474807      4.849108
 O      4.971620      4.282468      1.598979
 O      5.218046      6.695494      5.012427
 H      4.843269      5.198208      1.344815
 H      7.041931      4.739139      4.771152
 H      4.200125      4.399559      7.392244
 H      4.843770      4.200066      2.449708
          10
 STEP:         131
 P      4.968637      5.221802      5.440960
 O      5.049912      4.872259      7.176422
 O      6.276910      4.180656      5.114598
 O      3.694967      4.472907      4.852363
 O      4.971752      4.278986      1.582827
 O      5.219178      6.696281      5.019294
 H      4.843628      5.205791      1.336547
 H      7.028535      4.738460      4.754759
 H      4.202622      4.403176      7.410375
 H      4.837976      4.191448      2.457342
          10
 STEP:         132
 P      4.966361      5.224583      5.441673
 O      5.050528      4.873632      7.175465
 O      6.276612      4.178741      5.118864
 O      3.698795      4.471134      4.855748
 O      4.972021      4.275525      1.565885
 O      5.220369      6.696899      5.026280
 H      4.843810      5.213520      1.329125
 H      7.013209      4.736400      4.739239
 H      4.206746      4.407952      7.427500
 H      4.829965      4.182309      2.476945
          10
 STEP:         133
 P      4.963934      5.227292      5.442345
 O      5.051003      4.875051      7.174485
 O      6.276509      4.176965      5.123010
 O      3.702814      4.469488      4.859251
 O      4.972364      4.272093      1.548509
 O      5.221619      6.697358      5.033377
 H      4.843909      5.220657      1.322777
 H      6.996291      4.733090      4.724512
 H      4.212474      4.413897      7.443485
 H      4.820604      4.173269      2.502665
          10
 STEP:         134
 P      4.961365      5.229916      5.442986
 O      5.051348      4.876523      7.173487
 O      6.276573      4.175322      5.127044
 O      3.707009      4.467968      4.862860
 O      4.972725      4.268694      1.531013
 O      5.222927      6.697670      5.040578
 H      4.843999      5.226586      1.317674
 H      6.978243      4.728757      4.710414
 H      4.219638      4.420938      7.458257
 H      4.810678      4.164892      2.529352
          10
 STEP:         135
 P      4.958665      5.232445      5.443606
 O      5.051586      4.878062      7.172471
 O      6.276767      4.173801      5.130978
 O      3.711359      4.466570      4.866561
 O      4.973061      4.265331      1.513638
 O      5.224290      6.697846      5.047873
 H      4.844140      5.230831      1.313916
 H      6.959615      4.723702      4.696701
 H      4.227930      4.428922      7.471804
 H      4.800805      4.157596      2.553128
          10
 STEP:         136
 P      4.955846      5.234871      5.444217
 O      5.051745      4.879681      7.171435
 O      6.277053      4.172389      5.134830
 O      3.715845      4.465292      4.870339
 O      4.973340      4.262009      1.496554
 O      5.225707      6.697897      5.055255
 H      4.844373      5.233074      1.311527
 H      6.941003      4.718275      4.683064
 H      4.236919      4.437630      7.484181
 H      4.791435      4.151643      2.571306
          10
 STEP:         137
 P      4.952920      5.237183      5.444830
 O      5.051858      4.881401      7.170373
 O      6.277394      4.171069      5.138617
 O      3.720445      4.464127      4.874177
 O      4.973538      4.258729      1.479878
 O      5.227176      6.697834      5.062715
 H      4.844726      5.233159      1.310452
 H      6.922990      4.712835      4.669162
 H      4.246081      4.446792      7.495502
 H      4.782891      4.147162      2.582137
          10
 STEP:         138
 P      4.949903      5.239374      5.445454
 O      5.051961      4.883241      7.169276
 O      6.277757      4.169831      5.142360
 O      3.725135      4.463069      4.878061
 O      4.973639      4.255491      1.463687
 O      5.228694      6.697672      5.070246
 H      4.845213      5.231094      1.310572
 H      6.906088      4.707701      4.654656
 H      4.254835      4.456108      7.505930
 H      4.775395      4.144174      2.584561
          10
 STEP:         139
 P      4.946807      5.241436      5.446102
 O      5.052091      4.885222      7.168132
 O      6.278115      4.168665      5.146074
 O      3.729891      4.462113      4.881976
 O      4.973633      4.252287      1.448026
 O      5.230261      6.697422      5.077838
 H      4.845828      5.227046      1.311708
 H      6.890673      4.703103      4.639267
 H      4.262607      4.465283      7.515654
 H      4.769106      4.142613      2.577996
          10
 STEP:         140
 P      4.943649      5.243363      5.446785
 O      5.052280      4.887359      7.166934
 O      6.278456      4.167573      5.149765
 O      3.734685      4.461252      4.885908
 O      4.973515      4.249105      1.432928
 O      5.231875      6.697098      5.085483
 H      4.846557      5.221338      1.313634
 H      6.876943      4.699137      4.622828
 H      4.268888      4.474060      7.524857
 H      4.764140      4.142347      2.562196
          10
 STEP:         141
 P      4.940443      5.245148      5.447512
 O      5.052554      4.889665      7.165676
 O      6.278778      4.166563      5.153433
 O      3.739489      4.460477      4.889843
 O      4.973282      4.245929      1.418408
 O      5.233532      6.696713      5.093173
 H      4.847372      5.214423      1.316085
 H      6.864899      4.695745      4.605320
 H      4.273296      4.482252      7.533684
 H      4.760579      4.143178      2.537184
          10
 STEP:         142
 P      4.937206      5.246786      5.448294
 O      5.052925      4.892146      7.164358
 O      6.279091      4.165651      5.157067
 O      3.744275      4.459782      4.893767
 O      4.972935      4.242739      1.404468
 O      5.235231      6.696282      5.100901
 H      4.848246      5.206863      1.318763
 H      6.854361      4.692727      4.586889
 H      4.275633      4.489767      7.542209
 H      4.758465      4.144846      2.503255
          10
 STEP:         143
 P      4.933952      5.248274      5.449139
 O      5.053393      4.894800      7.162985
 O      6.279413      4.164861      5.160647
 O      3.749013      4.459157      4.897669
 O      4.972477      4.239517      1.391084
 O      5.236971      6.695819      5.108659
 H      4.849150      5.199278      1.321346
 H      6.845015      4.689767      4.567832
 H      4.275905      4.496625      7.550417
 H      4.757779      4.147015      2.461057
          10
 STEP:         144
 P      4.930697      5.249609      5.450058
 O      5.053946      4.897618      7.161573
 O      6.279768      4.164220      5.164146
 O      3.753671      4.458594      4.901535
 O      4.971918      4.236249      1.378204
 O      5.238747      6.695336      5.116439
 H      4.850070      5.192296      1.323493
 H      6.836464      4.686486      4.548553
 H      4.274321      4.502940      7.558194
 H      4.758406      4.149264      2.411735
          10
 STEP:         145
 P      4.927457      5.250789      5.451056
 O      5.054561      4.900588      7.160139
 O      6.280178      4.163755      5.167535
 O      3.758220      4.458082      4.905352
 O      4.971277      4.232931      1.365731
 O      5.240558      6.694847      5.124233
 H      4.851009      5.186484      1.324853
 H      6.828294      4.682491      4.529518
 H      4.271251      4.508906      7.565347
 H      4.760085      4.151069      2.357126
          10
 STEP:         146
 P      4.924250      5.251813      5.452144
 O      5.055208      4.903692      7.158708
 O      6.280668      4.163490      5.170783
 O      3.762627      4.457612      4.909109
 O      4.970583      4.229575      1.353513
 O      5.242401      6.694364      5.132032
 H      4.851998      5.182283      1.325078
 H      6.820120      4.677423      4.511199
 H      4.267170      4.514763      7.571631
 H      4.762337      4.151795      2.299983
          10
 STEP:         147
 P      4.921092      5.252683      5.453326
 O      5.055856      4.906912      7.157306
 O      6.281253      4.163444      5.173862
 O      3.766861      4.457171      4.912793
 O      4.969884      4.226213      1.341325
 O      5.244273      6.693900      5.139827
 H      4.853093      5.179952      1.323844
 H      6.811623      4.670988      4.494025
 H      4.262591      4.520757      7.576779
 H      4.764408      4.150700      2.244167
          10
 STEP:         148
 P      4.918002      5.253402      5.454610
 O      5.056475      4.910231      7.155956
 O      6.281945      4.163632      5.176749
 O      3.770890      4.456748      4.916392
 O      4.969242      4.222894      1.328870
 O      5.246171      6.693463      5.147612
 H      4.854379      5.179529      1.320882
 H      6.802570      4.662975      4.478349
 H      4.258007      4.527117      7.580541
 H      4.765225      4.146954      2.194644
          10
 STEP:         149
 P      4.914997      5.253973      5.456003
 O      5.057035      4.913634      7.154682
 O      6.282750      4.164061      5.179430
 O      3.774684      4.456330      4.919893
 O      4.968735      4.219683      1.315816
 O      5.248092      6.693064      5.155376
 H      4.855952      5.180821      1.316009
 H      6.792825      4.653274      4.464418
 H      4.253840      4.534026      7.582710
 H      4.763505      4.139721      2.156860
          10
 STEP:         150
 P      4.912096      5.254402      5.457510
 O      5.057516      4.917108      7.153500
 O      6.283667      4.164733      5.181896
 O      3.778216      4.455904      4.923284
 O      4.968426      4.216650      1.301898
 O      5.250031      6.692710      5.163114
 H      4.857905      5.183430      1.309159
 H      6.782355      4.641870      4.452355
 H      4.250410      4.541610      7.583145
 H      4.758137      4.128335      2.135083
          10
 STEP:         151
 P      4.909318      5.254695      5.459137
 O      5.057904      4.920646      7.152424
 O      6.284686      4.165642      5.184150
 O      3.781456      4.455455      4.926551
 O      4.968338      4.213844      1.287046
 O      5.251984      6.692407      5.170818
 H      4.860314      5.186802      1.300396
 H      6.771221      4.628845      4.442145
 H      4.247912      4.549928      7.581785
 H      4.748721      4.112549      2.130361
          10
 STEP:         152
 P      4.906682      5.254862      5.460889
 O      5.058192      4.924243      7.151460
 O      6.285795      4.166776      5.186202
 O      3.784378      4.454969      4.929681
 O      4.968430      4.211285      1.271425
 O      5.253947      6.692161      5.178482
 H      4.863226      5.190302      1.289899
 H      6.759576      4.614369      4.433631
 H      4.246401      4.558972      7.578652
 H      4.735821      4.092707      2.139900
          10
 STEP:         153
 P      4.904206      5.254909      5.462772
 O      5.058382      4.927898      7.150610
 O      6.286976      4.168122      5.188073
 O      3.786959      4.454432      4.932661
 O      4.968625      4.208959      1.255341
 O      5.255915      6.691976      5.186101
 H      4.866652      5.193299      1.277927
 H      6.747650      4.598685      4.426513
 H      4.245794      4.568663      7.573859
 H      4.720665      4.069671      2.158562
          10
 STEP:         154
 P      4.901910      5.254848      5.464788
 O      5.058486      4.931615      7.149872
 O      6.288206      4.169658      5.189793
 O      3.789176      4.453831      4.935479
 O      4.968837      4.206830      1.239119
 O      5.257884      6.691854      5.193671
 H      4.870570      5.195239      1.264787
 H      6.735730      4.582096      4.420362
 H      4.245875      4.578865      7.567598
 H      4.704632      4.044569      2.180945
          10
 STEP:         155
 P      4.899809      5.254687      5.466942
 O      5.058519      4.935399      7.149235
 O      6.289463      4.171364      5.191397
 O      3.791008      4.453155      4.938122
 O      4.968992      4.204852      1.223023
 O      5.259849      6.691798      5.201189
 H      4.874931      5.195696      1.250795
 H      6.724140      4.564937      4.414650
 H      4.246305      4.589386      7.560133
 H      4.688916      4.018556      2.202569
          10
 STEP:         156
 P      4.897922      5.254437      5.469234
 O      5.058506      4.939257      7.148691
 O      6.290724      4.173218      5.192925
 O      3.792438      4.452390      4.940580
 O      4.969037      4.202977      1.207243
 O      5.261808      6.691805      5.208650
 H      4.879666      5.194413      1.236251
 H      6.713204      4.547544      4.408790
 H      4.246657      4.600002      7.551776
 H      4.674431      3.992675      2.220141
          10
 STEP:         157
 P      4.896261      5.254107      5.471666
 O      5.058471      4.943196      7.148226
 O      6.291970      4.175198      5.194417
 O      3.793453      4.451527      4.942846
 O      4.968935      4.201156      1.191906
 O      5.263756      6.691877      5.216049
 H      4.884693      5.191309      1.221433
 H      6.703209      4.530220      4.402206
 H      4.246452      4.610469      7.542870
 H      4.661827      3.967810      2.231410
          10
 STEP:         158
 P      4.894841      5.253707      5.474235
 O      5.058441      4.947223      7.147829
 O      6.293183      4.177289      5.195906
 O      3.794042      4.450560      4.944914
 O      4.968665      4.199337      1.177088
 O      5.265690      6.692011      5.223382
 H      4.889920      5.186485      1.206581
 H      6.694363      4.513201      4.394410
 H      4.245217      4.620553      7.533749
 H      4.651543      3.944673      2.234937
          10
 STEP:         159
 P      4.893670      5.253245      5.476938
 O      5.058435      4.951341      7.147493
 O      6.294356      4.179476      5.197415
 O      3.794198      4.449482      4.946779
 O      4.968214      4.197470      1.162829
 O      5.267604      6.692206      5.230640
 H      4.895257      5.180207      1.191906
 H      6.686766      4.496629      4.385082
 H      4.242549      4.630054      7.524707
 H      4.643855      3.923823      2.229872
          10
 STEP:         160
 P      4.892759      5.252729      5.479771
 O      5.058468      4.955549      7.147215
 O      6.295488      4.181754      5.198955
 O      3.793919      4.448293      4.948440
 O      4.967579      4.195503      1.149147
 O      5.269494      6.692461      5.237818
 H      4.900609      5.172882      1.177583
 H      6.680386      4.480546      4.374130
 H      4.238179      4.638830      7.515970
 H      4.638926      3.905684      2.215789
          10
 STEP:         161
 P      4.892111      5.252164      5.482725
 O      5.058540      4.959841      7.146999
 O      6.296586      4.184121      5.200518
 O      3.793206      4.446992      4.949901
 O      4.966761      4.193385      1.136041
 O      5.271356      6.692775      5.244909
 H      4.905895      5.165021      1.163758
 H      6.675066      4.464903      4.361714
 H      4.232022      4.646816      7.507671
 H      4.636829      3.890568      2.192566
          10
 STEP:         162
 P      4.891729      5.251557      5.485793
 O      5.058642      4.964206      7.146856
 O      6.297662      4.186577      5.202083
 O      3.792064      4.445584      4.951163
 O      4.965765      4.191069      1.123495
 O      5.273183      6.693146      5.251907
 H      4.911041      5.157189      1.150548
 H      6.670542      4.449586      4.348227
 H      4.224199      4.654026      7.499849
 H      4.637553      3.878672      2.160359
          10
 STEP:         163
 P      4.891614      5.250912      5.488965
 O      5.058748      4.968628      7.146802
 O      6.298736      4.189128      5.203621
 O      3.790503      4.444075      4.952234
 O      4.964602      4.188514      1.111472
 O      5.274971      6.693575      5.258805
 H      4.915992      5.149939      1.138035
 H      6.666485      4.434449      4.334230
 H      4.215026      4.660549      7.492456
 H      4.640993      3.870060      2.119629
          10
 STEP:         164
 P      4.891762      5.250232      5.492228
 O      5.058828      4.973087      7.146858
 O      6.299827      4.191776      5.205093
 O      3.788536      4.442475      4.953123
 O      4.963291      4.185700      1.099911
 O      5.276716      6.694062      5.265599
 H      4.920714      5.143747      1.126270
 H      6.662537      4.419350      4.320382
 H      4.204971      4.666525      7.485384
 H      4.646900      3.864619      2.071269
          10
 STEP:         165
 P      4.892169      5.249520      5.495570
 O      5.058844      4.977563      7.147048
 O      6.300955      4.194522      5.206464
 O      3.786180      4.440794      4.953840
 O      4.961860      4.182626      1.088717
 O      5.278415      6.694608      5.272285
 H      4.925192      5.138940      1.115271
 H      6.658355      4.404174      4.307353
 H      4.194595      4.672124      7.478496
 H      4.654827      3.861985      2.016775
          10
 STEP:         166
 P      4.892829      5.248776      5.498978
 O      5.058757      4.982036      7.147394
 O      6.302137      4.197368      5.207698
 O      3.783456      4.439047      4.954397
 O      4.960357      4.179330      1.077743
 O      5.280063      6.695213      5.278862
 H      4.929433      5.135654      1.105026
 H      6.653637      4.388847      4.295754
 H      4.184484      4.677521      7.471653
 H      4.664037      3.861437      1.958487
          10
 STEP:         167
 P      4.893731      5.248002      5.502436
 O      5.058532      4.986487      7.147917
 O      6.303385      4.200308      5.208771
 O      3.780385      4.437247      4.954808
 O      4.958852      4.175890      1.066773
 O      5.281659      6.695875      5.285330
 H      4.933456      5.133810      1.095502
 H      6.648140      4.373341      4.286086
 H      4.175184      4.682872      7.464742
 H      4.673399      3.861774      1.899833
          10
 STEP:         168
 P      4.894866      5.247197      5.505931
 O      5.058136      4.990900      7.148636
 O      6.304710      4.203339      5.209663
 O      3.776994      4.435411      4.955088
 O      4.957445      4.172433      1.055514
 O      5.283201      6.696592      5.291690
 H      4.937285      5.133135      1.086661
 H      6.641694      4.357675      4.278698
 H      4.167157      4.688304      7.457689
 H      4.681313      3.861213      1.845510
          10
 STEP:         169
 P      4.896223      5.246361      5.509447
 O      5.057548      4.995261      7.149566
 O      6.306116      4.206452      5.210370
 O      3.773310      4.433554      4.955252
 O      4.956261      4.169130      1.043612
 O      5.284686      6.697357      5.297940
 H      4.940938      5.133225      1.078479
 H      6.634205      4.341903      4.273768
 H      4.160741      4.693895      7.450474
 H      4.685783      3.857462      1.801161
          10
 STEP:         170
 P      4.897790      5.245493      5.512970
 O      5.056753      4.999560      7.150716
 O      6.307601      4.209639      5.210896
 O      3.769362      4.431692      4.955316
 O      4.955420      4.166151      1.030743
 O      5.286113      6.698165      5.304077
 H      4.944416      5.133614      1.070961
 H      6.625652      4.326108      4.271286
 H      4.156132      4.699679      7.443130
 H      4.684899      3.848272      1.771944
          10
 STEP:         171
 P      4.899555      5.244592      5.516485
 O      5.055747      5.003790      7.152092
 O      6.309162      4.212888      5.211257
 O      3.765180      4.429845      4.955296
 O      4.954984      4.163598      1.016762
 O      5.287478      6.699011      5.310098
 H      4.947703      5.133869      1.064146
 H      6.616085      4.310390      4.271053
 H      4.153368      4.705636      7.435749
 H      4.677710      3.832491      1.760155
          10
 STEP:         172
 P      4.901504      5.243658      5.519979
 O      5.054534      5.007947      7.153696
 O      6.310787      4.216189      5.211481
 O      3.760796      4.428027      4.955208
 O      4.954919      4.161448      1.001785
 O      5.288780      6.699889      5.315999
 H      4.950762      5.133646      1.058109
 H      6.605619      4.294855      4.272683
 H      4.152333      4.711696      7.428472
 H      4.664802      3.810826      1.763869
          10
 STEP:         173
 P      4.903625      5.242689      5.523438
 O      5.053130      5.012031      7.155524
 O      6.312466      4.219533      5.211606
 O      3.756242      4.426257      4.955067
 O      4.955115      4.159578      0.986121
 O      5.290017      6.700793      5.321776
 H      4.953548      5.132725      1.052948
 H      6.594416      4.279606      4.275625
 H      4.152761      4.717744      7.421488
 H      4.647944      3.785474      1.778147
          10
 STEP:         174
 P      4.905905      5.241686      5.526849
 O      5.051557      5.016043      7.157573
 O      6.314183      4.222911      5.211678
 O      3.751549      4.424549      4.954890
 O      4.955447      4.157830      0.970115
 O      5.291187      6.701719      5.327427
 H      4.956008      5.130999      1.048764
 H      6.582670      4.264724      4.279193
 H      4.154251      4.723625      7.415015
 H      4.629221      3.759069      1.797429
          10
 STEP:         175
 P      4.908330      5.240648      5.530199
 O      5.049843      5.019986      7.159833
 O      6.315925      4.226316      5.211748
 O      3.746751      4.422920      4.954691
 O      4.955801      4.156061      0.954058
 O      5.292290      6.702659      5.332950
 H      4.958098      5.128452      1.045652
 H      6.570583      4.250265      4.282627
 H      4.156307      4.729152      7.409295
 H      4.610441      3.733906      1.817075
          10
 STEP:         176
 P      4.910887      5.239576      5.533476
 O      5.048022      5.023866      7.162297
 O      6.317677      4.229743      5.211867
 O      3.741879      4.421384      4.954485
 O      4.956094      4.154164      0.938163
 O      5.293323      6.703608      5.338340
 H      4.959783      5.125133      1.043682
 H      6.558341      4.236254      4.285169
 H      4.158371      4.734127      7.404568
 H      4.592956      3.711696      1.833714
          10
 STEP:         177
 P      4.913563      5.238470      5.536671
 O      5.046125      5.027688      7.164955
 O      6.319431      4.233191      5.212079
 O      3.736965      4.419956      4.954286
 O      4.956269      4.152060      0.922578
 O      5.294286      6.704561      5.343598
 H      4.961043      5.121124      1.042890
 H      6.546083      4.222678      4.286161
 H      4.159891      4.738352      7.401057
 H      4.577710      3.693596      1.845076
          10
 STEP:         178
 P      4.916342      5.237330      5.539772
 O      5.044182      5.031454      7.167799
 O      6.321180      4.236657      5.212414
 O      3.732040      4.418649      4.954107
 O      4.956286      4.149700      0.907398
 O      5.295178      6.705511      5.348721
 H      4.961876      5.116523      1.043273
 H      6.533881      4.209505      4.285148
 H      4.160386      4.741657      7.398946
 H      4.565322      3.680313      1.849714
          10
 STEP:         179
 P      4.919212      5.236160      5.542771
 O      5.042215      5.035165      7.170825
 O      6.322925      4.240143      5.212887
 O      3.727134      4.417477      4.953963
 O      4.956120      4.147057      0.892687
 O      5.296001      6.706452      5.353708
 H      4.962295      5.111417      1.044785
 H      6.521732      4.196688      4.281951
 H      4.159510      4.743918      7.398360
 H      4.556176      3.672212      1.846777
          10
 STEP:         180
 P      4.922156      5.234958      5.545659
 O      5.040233      5.038820      7.174031
 O      6.324670      4.243646      5.213490
 O      3.722276      4.416451      4.953865
 O      4.955755      4.144120      0.878486
 O      5.296755      6.707380      5.358559
 H      4.962332      5.105873      1.047336
 H      6.509560      4.184189      4.276704
 H      4.157108      4.745075      7.399351
 H      4.550484      3.669404      1.835820
          10
 STEP:         181
 P      4.925161      5.233728      5.548430
 O      5.038235      5.042412      7.177418
 O      6.326425      4.247164      5.214199
 O      3.717494      4.415582      4.953825
 O      4.955183      4.140893      0.864819
 O      5.297439      6.708289      5.363274
 H      4.962034      5.099934      1.050794
 H      6.497238      4.171991      4.269833
 H      4.153236      4.745143      7.401896
 H      4.548326      3.671795      1.816709
          10
 STEP:         182
 P      4.928208      5.232471      5.551079
 O      5.036206      5.045931      7.180990
 O      6.328199      4.250692      5.214975
 O      3.712814      4.414882      4.953855
 O      4.954404      4.137394      0.851695
 O      5.298056      6.709172      5.367853
 H      4.961467      5.093619      1.054979
 H      6.484618      4.160105      4.261983
 H      4.148156      4.744206      7.405897
 H      4.549658      3.679101      1.789582
          10
 STEP:         183
 P      4.931284      5.231190      5.553601
 O      5.034123      5.049363      7.184756
 O      6.330004      4.254224      5.215771
 O      3.708263      4.414359      4.953963
 O      4.953422      4.133653      0.839109
 O      5.298607      6.710025      5.372297
 H      4.960712      5.086934      1.059664
 H      6.471552      4.148575      4.253920
 H      4.142291      4.742410      7.411197
 H      4.554289      3.690828      1.754898
          10
 STEP:         184
 P      4.934371      5.229886      5.555993
 O      5.031957      5.052694      7.188723
 O      6.331848      4.257751      5.216537
 O      3.703863      4.414023      4.954161
 O      4.952258      4.129717      0.827027
 O      5.299091      6.710841      5.376607
 H      4.959867      5.079883      1.064577
 H      6.457923      4.137463      4.246436
 H      4.136168      4.739938      7.417599
 H      4.561828      3.706213      1.713546
          10
 STEP:         185
 P      4.937453      5.228563      5.558254
 O      5.029677      5.055910      7.192900
 O      6.333739      4.261263      5.217227
 O      3.699639      4.413881      4.954456
 O      4.950946      4.125657      0.815383
 O      5.299512      6.711615      5.380784
 H      4.959051      5.072487      1.069409
 H      6.443649      4.126845      4.240258
 H      4.130345      4.736995      7.424883
 H      4.571600      3.724147      1.667024
          10
 STEP:         186
 P      4.940514      5.227223      5.560385
 O      5.027255      5.058994      7.197292
 O      6.335682      4.264750      5.217804
 O      3.695609      4.413940      4.954855
 O      4.949545      4.121566      0.804057
 O      5.299870      6.712340      5.384829
 H      4.958397      5.064804      1.073818
 H      6.428697      4.116793      4.235988
 H      4.125351      4.733777      7.432829
 H      4.582538      3.743080      1.617648
          10
 STEP:         187
 P      4.943541      5.225869      5.562387
 O      5.024667      5.061936      7.201904
 O      6.337676      4.268205      5.218239
 O      3.691795      4.414205      4.955367
 O      4.948145      4.117567      0.792867
 O      5.300166      6.713011      5.388742
 H      4.958050      5.056933      1.077460
 H      6.413074      4.107363      4.234057
 H      4.121636      4.730462      7.441231
 H      4.593075      3.760954      1.568768
          10
 STEP:         188
 P      4.946517      5.224505      5.564262
 O      5.021900      5.064723      7.206738
 O      6.339722      4.271618      5.218517
 O      3.688216      4.414682      4.955996
 O      4.946870      4.113812      0.781560
 O      5.300402      6.713623      5.392523
 H      4.958158      5.049024      1.080007
 H      6.396828      4.098588      4.234704
 H      4.119533      4.727188      7.449912
 H      4.601091      3.775212      1.524824
          10
 STEP:         189
 P      4.949430      5.223135      5.566014
 O      5.018944      5.067348      7.211790
 O      6.341815      4.274986      5.218633
 O      3.684887      4.415373      4.956747
 O      4.945867      4.110465      0.769848
 O      5.300579      6.714168      5.396173
 H      4.958858      5.041257      1.081186
 H      6.380035      4.090461      4.237968
 H      4.119233      4.724049      7.458733
 H      4.604127      3.783095      1.490825
          10
 STEP:         190
 P      4.952267      5.221764      5.567650
 O      5.015804      5.069809      7.217054
 O      6.343952      4.278306      5.218596
 O      3.681824      4.416280      4.957624
 O      4.945259      4.107653      0.757497
 O      5.300699      6.714641      5.399693
 H      4.960262      5.033820      1.080805
 H      6.362790      4.082937      4.243680
 H      4.120779      4.721081      7.467596
 H      4.600110      3.782404      1.470779
          10
 STEP:         191
 P      4.955016      5.220396      5.569176
 O      5.012490      5.072103      7.222520
 O      6.346127      4.281579      5.218425
 O      3.679043      4.417404      4.958629
 O      4.945086      4.105408      0.744460
 O      5.300763      6.715035      5.403083
 H      4.962439      5.026880      1.078779
 H      6.345199      4.075921      4.251480
 H      4.124057      4.718263      7.476454
 H      4.588363      3.772452      1.465671
          10
 STEP:         192
 P      4.957667      5.219036      5.570599
 O      5.009025      5.074235      7.228174
 O      6.348335      4.284807      5.218152
 O      3.676554      4.418746      4.959765
 O      4.945275      4.103653      0.730913
 O      5.300773      6.715346      5.406343
 H      4.965411      5.020559      1.075127
 H      6.327361      4.069268      4.260840
 H      4.128809      4.715516      7.485305
 H      4.570006      3.754387      1.472846
          10
 STEP:         193
 P      4.960209      5.217691      5.571928
 O      5.005438      5.076212      7.233998
 O      6.350573      4.287999      5.217813
 O      3.674371      4.420304      4.961032
 O      4.945683      4.102236      0.717159
 O      5.300729      6.715567      5.409475
 H      4.969154      5.014922      1.069961
 H      6.309364      4.062789      4.271097
 H      4.134646      4.712703      7.494191
 H      4.547324      3.730545      1.487519
          10
 STEP:         194
 P      4.962635      5.216367      5.573173
 O      5.001762      5.078046      7.239975
 O      6.352836      4.291161      5.217451
 O      3.672503      4.422076      4.962432
 O      4.946160      4.100995      0.703504
 O      5.300632      6.715692      5.412478
 H      4.973601      5.009986      1.063459
 H      6.291273      4.056255      4.281517
 H      4.141077      4.709637      7.503189
 H      4.522791      3.703512      1.504795
          10
 STEP:         195
 P      4.964935      5.215069      5.574344
 O      4.998036      5.079751      7.246082
 O      6.355124      4.294304      5.217107
 O      3.670959      4.424058      4.963962
 O      4.946577      4.099789      0.690190
 O      5.300485      6.715716      5.415356
 H      4.978663      5.005729      1.055835
 H      6.273128      4.049420      4.291373
 H      4.147552      4.706096      7.512403
 H      4.498500      3.675558      1.520736
          10
 STEP:         196
 P      4.967102      5.213805      5.575452
 O      4.994299      5.081347      7.252298
 O      6.357437      4.297436      5.216816
 O      3.669746      4.426248      4.965622
 O      4.946842      4.098512      0.677391
 O      5.300288      6.715634      5.418108
 H      4.984235      5.002103      1.047313
 H      6.254947      4.042043      4.300034
 H      4.153518      4.701846      7.521940
 H      4.476027      3.648480      1.532540
          10
 STEP:         197
 P      4.969128      5.212580      5.576508
 O      4.990586      5.082850      7.258599
 O      6.359775      4.300565      5.216602
 O      3.668872      4.428641      4.967411
 O      4.946890      4.097085      0.665216
 O      5.300042      6.715441      5.420738
 H      4.990214      4.999042      1.038104
 H      6.236742      4.033921      4.307065
 H      4.158483      4.696663      7.531894
 H      4.456486      3.623628      1.538352
          10
 STEP:         198
 P      4.971008      5.211401      5.577523
 O      4.986925      5.084274      7.264964
 O      6.362138      4.303691      5.216470
 O      3.668339      4.431232      4.969326
 O      4.946681      4.095452      0.653734
 O      5.299749      6.715135      5.423247
 H      4.996497      4.996464      1.028395
 H      6.218537      4.024916      4.312286
 H      4.162082      4.690375      7.542320
 H      4.440623      3.601975      1.537039
          10
 STEP:         199
 P      4.972735      5.210274      5.578508
 O      4.983333      5.085627      7.271374
 O      6.364525      4.306812      5.216410
 O      3.668152      4.434015      4.971363
 O      4.946190      4.093579      0.642979
 O      5.299409      6.714710      5.425636
 H      5.002992      4.994270      1.018344
 H      6.200384      4.014977      4.315805
 H      4.164131      4.682880      7.553214
 H      4.428909      3.584202      1.527984
          10
 STEP:         200
 P      4.974305      5.209204      5.579475
 O      4.979814      5.086914      7.277818
 O      6.366930      4.309918      5.216394
 O      3.668313      4.436985      4.973522
 O      4.945408      4.091446      0.632962
 O      5.299024      6.714167      5.427909
 H      5.009615      4.992347      1.008073
 H      6.182382      4.004148      4.317994
 H      4.164653      4.674174      7.564503
 H      4.421616      3.570762      1.510930
          10
 STEP:         201
 P      4.975712      5.208199      5.580434
 O      4.976361      5.088131      7.284287
 O      6.369344      4.312994      5.216384
 O      3.668822      4.440137      4.975797
 O      4.944332      4.089043      0.623680
 O      5.298596      6.713504      5.430066
 H      5.016293      4.990568      0.997675
 H      6.164677      3.992555      4.319419
 H      4.163870      4.664354      7.576042
 H      4.418854      3.561924      1.485900
          10
 STEP:         202
 P      4.976952      5.207261      5.581395
 O      4.972954      5.089269      7.290778
 O      6.371758      4.316023      5.216335
 O      3.669679      4.443464      4.978186
 O      4.942969      4.086374      0.615108
 O      5.298127      6.712720      5.432108
 H      5.022961      4.988794      0.987213
 H      6.147456      3.980390      4.320750
 H      4.162167      4.653604      7.587623
 H      4.420580      3.557778      1.453167
          10
 STEP:         203
 P      4.978024      5.206397      5.582369
 O      4.969569      5.090316      7.297292
 O      6.374158      4.318984      5.216200
 O      3.670881      4.446959      4.980685
 O      4.941337      4.083455      0.607206
 O      5.297617      6.711817      5.434039
 H      5.029562      4.986880      0.976725
 H      6.130933      3.967875      4.322675
 H      4.160030      4.642177      7.599003
 H      4.426562      3.558198      1.413308
          10
 STEP:         204
 P      4.978923      5.205610      5.583365
 O      4.966176      5.091258      7.303831
 O      6.376529      4.321860      5.215939
 O      3.672426      4.450615      4.983290
 O      4.939471      4.080322      0.599907
 O      5.297068      6.710795      5.435860
 H      5.036046      4.984682      0.966232
 H      6.115328      3.955239      4.325819
 H      4.157982      4.630358      7.609922
 H      4.436299      3.562762      1.367307
          10
 STEP:         205
 P      4.979650      5.204904      5.584393
 O      4.962750      5.092080      7.310396
 O      6.378859      4.324630      5.215518
 O      3.674309      4.454425      4.985996
 O      4.937431      4.077035      0.593110
 O      5.296482      6.709657      5.437573
 H      5.042373      4.982063      0.955742
 H      6.100850      3.942690      4.330693
 H      4.156518      4.618435      7.620132
 H      4.448903      3.570626      1.316710
          10
 STEP:         206
 P      4.980205      5.204284      5.585462
 O      4.959268      5.092768      7.316988
 O      6.381134      4.327282      5.214914
 O      3.676524      4.458382      4.988799
 O      4.935309      4.073692      0.586665
 O      5.295861      6.708407      5.439180
 H      5.048504      4.978906      0.945263
 H      6.087681      3.930395      4.337660
 H      4.156064      4.606670      7.629416
 H      4.462942      3.580362      1.263814
          10
 STEP:         207
 P      4.980590      5.203752      5.586581
 O      4.955715      5.093312      7.323606
 O      6.383343      4.329803      5.214113
 O      3.679063      4.462475      4.991694
 O      4.933244      4.070437      0.580367
 O      5.295206      6.707048      5.440683
 H      5.054405      4.975122      0.934817
 H      6.075963      3.918464      4.346917
 H      4.156936      4.595274      7.637604
 H      4.476265      3.589769      1.211829
          10
 STEP:         208
 P      4.980806      5.203312      5.587758
 O      4.952083      5.093706      7.330244
 O      6.385478      4.332187      5.213114
 O      3.681920      4.466695      4.994676
 O      4.931426      4.067465      0.573951
 O      5.294520      6.705583      5.442085
 H      5.060034      4.970669      0.924457
 H      6.065791      3.906938      4.358495
 H      4.159324      4.584393      7.644583
 H      4.485926      3.595800      1.164876
          10
 STEP:         209
 P      4.980860      5.202967      5.589003
 O      4.948374      5.093948      7.336894
 O      6.387533      4.334432      5.211926
 O      3.685082      4.471031      4.997740
 O      4.930072      4.064996      0.567133
 O      5.293806      6.704019      5.443387
 H      5.065343      4.965564      0.914294
 H      6.057199      3.895782      4.372255
 H      4.163282      4.574095      7.650302
 H      4.488537      3.594931      1.127364
          10
 STEP:         210
 P      4.980756      5.202721      5.590324
 O      4.944595      5.094041      7.343544
 O      6.389506      4.336542      5.210566
 O      3.688538      4.475468      5.000878
 O      4.929358      4.063198      0.559701
 O      5.293065      6.702360      5.444593
 H      5.070277      4.959917      0.904506
 H      6.050164      3.884878      4.387909
 H      4.168728      4.564361      7.654773
 H      4.481406      3.584392      1.102449
          10
 STEP:         211
 P      4.980502      5.202578      5.591728
 O      4.940763      5.093994      7.350178
 O      6.391398      4.338526      5.209062
 O      3.692276      4.479995      5.004087
 O      4.929321      4.062084      0.551621
 O      5.292301      6.700612      5.445704
 H      5.074775      4.953950      0.895356
 H      6.044597      3.874029      4.405038
 H      4.175454      4.555083      7.658069
 H      4.464005      3.563745      1.090382
          10
 STEP:         212
 P      4.980107      5.202540      5.593224
 O      4.936901      5.093821      7.356777
 O      6.393215      4.340399      5.207448
 O      3.696278      4.484596      5.007357
 O      4.929841      4.061487      0.543034
 O      5.291516      6.698782      5.446725
 H      5.078777      4.947993      0.887170
 H      6.040352      3.862960      4.423119
 H      4.183139      4.546070      7.660317
 H      4.438328      3.535287      1.088455
          10
 STEP:         213
 P      4.979580      5.202612      5.594819
 O      4.933035      5.093542      7.363320
 O      6.394964      4.342179      5.205762
 O      3.700528      4.489255      5.010681
 O      4.930706      4.061143      0.534160
 O      5.290712      6.696878      5.447655
 H      5.082228      4.942436      0.880312
 H      6.037234      3.851339      4.441573
 H      4.191380      4.537059      7.661686
 H      4.407765      3.502819      1.092641
          10
 STEP:         214
 P      4.978933      5.202797      5.596520
 O      4.929193      5.093179      7.369784
 O      6.396656      4.343889      5.204045
 O      3.705005      4.493957      5.014051
 O      4.931705      4.060787      0.525201
 O      5.289893      6.694907      5.448499
 H      5.085071      4.937657      0.875135
 H      6.035015      3.838801      4.459818
 H      4.199724      4.527733      7.662369
 H      4.375715      3.470122      1.099207
          10
 STEP:         215
 P      4.978177      5.203097      5.598334
 O      4.925404      5.092755      7.376147
 O      6.398301      4.345550      5.202333
 O      3.709688      4.498685      5.017458
 O      4.932668      4.060212      0.516302
 O      5.289059      6.692879      5.449256
 H      5.087245      4.933933      0.871934
 H      6.033465      3.824987      4.477334
 H      4.207719      4.517758      7.662564
 H      4.344904      3.440198      1.105354
          10
 STEP:         216
 P      4.977325      5.203517      5.600265
 O      4.921693      5.092293      7.382387
 O      6.399906      4.347183      5.200656
 O      3.714554      4.503422      5.020892
 O      4.933476      4.059276      0.507562
 O      5.288215      6.690802      5.449931
 H      5.088677      4.931367      0.870892
 H      6.032386      3.809603      4.493732
 H      4.214969      4.506818      7.662449
 H      4.317295      3.415173      1.109194
          10
 STEP:         217
 P      4.976391      5.204056      5.602320
 O      4.918078      5.091809      7.388487
 O      6.401479      4.348801      5.199031
 O      3.719577      4.508151      5.024343
 O      4.934050      4.057898      0.499043
 O      5.287364      6.688689      5.450524
 H      5.089281      4.929848      0.872057
 H      6.031637      3.792462      4.508804
 H      4.221184      4.494667      7.662162
 H      4.294214      3.396430      1.109533
          10
 STEP:         218
 P      4.975391      5.204716      5.604503
 O      4.914567      5.091315      7.394434
 O      6.403018      4.350410      5.197464
 O      3.724730      4.512854      5.027801
 O      4.934342      4.056046      0.490785
 O      5.286508      6.686550      5.451038
 H      5.088961      4.929047      0.875330
 H      6.031167      3.773539      4.522559
 H      4.226223      4.481169      7.661780
 H      4.276504      3.384780      1.105669
          10
 STEP:         219
 P      4.974339      5.205498      5.606817
 O      4.911158      5.090809      7.400219
 O      6.404518      4.352005      5.195945
 O      3.729981      4.517514      5.031253
 O      4.934328      4.053725      0.482814
 O      5.285653      6.684398      5.451475
 H      5.087621      4.928465      0.880474
 H      6.031015      3.752983      4.535208
 H      4.230114      4.466332      7.661316
 H      4.264650      3.380617      1.097236
          10
 STEP:         220
 P      4.973252      5.206401      5.609267
 O      4.907838      5.090285      7.405842
 O      6.405971      4.353572      5.194457
 O      3.735302      4.522113      5.034688
 O      4.933998      4.050966      0.475147
 O      5.284803      6.682246      5.451835
 H      5.085176      4.927499      0.887145
 H      6.031302      3.731114      4.547126
 H      4.233050      4.450312      7.660723
 H      4.258868      3.384012      1.084110
          10
 STEP:         221
 P      4.972147      5.207423      5.611855
 O      4.904583      5.089726      7.411305
 O      6.407361      4.355090      5.192973
 O      3.740658      4.526634      5.038095
 O      4.933357      4.047818      0.467792
 O      5.283963      6.680107      5.452122
 H      5.081570      4.925522      0.894926
 H      6.032205      3.708393      4.558793
 H      4.235351      4.433399      7.659905
 H      4.259142      3.394766      1.066362
          10
 STEP:         222
 P      4.971039      5.208563      5.614585
 O      4.901367      5.089111      7.416618
 O      6.408675      4.356533      5.191465
 O      3.746016      4.531059      5.041460
 O      4.932422      4.044348      0.460747
 O      5.283138      6.677995      5.452336
 H      5.076787      4.921960      0.903361
 H      6.033924      3.685362      4.570718
 H      4.237417      4.415982      7.658741
 H      4.265196      3.412392      1.044271
          10
 STEP:         223
 P      4.969947      5.209817      5.617458
 O      4.898162      5.088419      7.421788
 O      6.409896      4.357872      5.189907
 O      3.751341      4.535368      5.044770
 O      4.931230      4.040637      0.453991
 O      5.282333      6.675925      5.452482
 H      5.070867      4.916348      0.911984
 H      6.036651      3.662595      4.583386
 H      4.239673      4.398503      7.657106
 H      4.276418      3.436050      1.018383
          10
 STEP:         224
 P      4.968886      5.211183      5.620479
 O      4.894943      5.087625      7.426822
 O      6.411013      4.359082      5.188280
 O      3.756600      4.539546      5.048011
 O      4.929844      4.036784      0.447480
 O      5.281553      6.673911      5.452560
 H      5.063913      4.908386      0.920356
 H      6.040543      3.640643      4.597205
 H      4.242523      4.381409      7.654889
 H      4.291719      3.464437      0.989618
          10
 STEP:         225
 P      4.967871      5.212657      5.623648
 O      4.891691      5.086710      7.431721
 O      6.412014      4.360140      5.186568
 O      3.761757      4.543572      5.051172
 O      4.928364      4.032915      0.441134
 O      5.280803      6.671967      5.452575
 H      5.056092      4.897968      0.928084
 H      6.045708      3.619985      4.612487
 H      4.246308      4.365108      7.652007
 H      4.309358      3.495663      0.959397
          10
 STEP:         226
 P      4.966919      5.214235      5.626968
 O      4.888389      5.085655      7.436487
 O      6.412893      4.361030      5.184765
 O      3.766779      4.547431      5.054239
 O      4.926938      4.029184      0.434832
 O      5.280087      6.670111      5.452529
 H      5.047642      4.885207      0.934852
 H      6.052190      3.601003      4.629423
 H      4.251280      4.349938      7.648414
 H      4.326749      3.527139      0.929777
          10
 STEP:         227
 P      4.966045      5.215914      5.630440
 O      4.885030      5.084451      7.441117
 O      6.413648      4.361745      5.182873
 O      3.771634      4.551104      5.057199
 O      4.925769      4.025775      0.428404
 O      5.279411      6.668357      5.452426
 H      5.038857      4.870446      0.940448
 H      6.059968      3.583950      4.648092
 H      4.257592      4.336139      7.644102
 H      4.340377      3.555603      0.903487
          10
 STEP:         228
 P      4.965261      5.217688      5.634065
 O      4.881612      5.083092      7.445606
 O      6.414281      4.362284      5.180899
 O      3.776292      4.554576      5.060043
 O      4.925095      4.022873      0.421650
 O      5.278779      6.666721      5.452268
 H      5.030080      4.854242      0.944787
 H      6.068956      3.568937      4.668454
 H      4.265287      4.323837      7.639106
 H      4.346158      3.577534      0.883596
          10
 STEP:         229
 P      4.964583      5.219553      5.637844
 O      4.878140      5.081581      7.449947
 O      6.414798      4.362658      5.178858
 O      3.780723      4.557832      5.062759
 O      4.925111      4.020604      0.414400
 O      5.278196      6.665219      5.452060
 H      5.021670      4.837335      0.947933
 H      6.079004      3.555922      4.690374
 H      4.274301      4.313035      7.633496
 H      4.340643      3.590173      0.872526
          10
 STEP:         230
 P      4.964020      5.221505      5.641776
 O      4.874626      5.079928      7.454132
 O      6.415209      4.362888      5.176771
 O      3.784900      4.560857      5.065339
 O      4.925866      4.018963      0.406591
 O      5.277668      6.663869      5.451804
 H      5.013978      4.820578      0.950092
 H      6.089905      3.544708      4.713625
 H      4.284471      4.303610      7.627377
 H      4.322692      3.592726      0.870787
          10
 STEP:         231
 P      4.963585      5.223538      5.645862
 O      4.871086      5.078154      7.458150
 O      6.415526      4.363002      5.174662
 O      3.788801      4.563637      5.067775
 O      4.927226      4.017799      0.398290
 O      5.277199      6.662684      5.451502
 H      5.007305      4.804840      0.951593
 H      6.101407      3.534950      4.737920
 H      4.295550      4.295316      7.620880
 H      4.294147      3.586635      0.876584
          10
 STEP:         232
 P      4.963285      5.225647      5.650099
 O      4.867541      5.076283      7.461991
 O      6.415764      4.363038      5.172558
 O      3.792405      4.566162      5.070063
 O      4.928937      4.016888      0.389639
 O      5.276794      6.661681      5.451158
 H      5.001874      4.790891      0.952820
 H      6.113227      3.526172      4.762936
 H      4.307222      4.287803      7.614155
 H      4.258780      3.574623      0.886765
          10
 STEP:         233
 P      4.963129      5.227826      5.654485
 O      4.864014      5.074348      7.465643
 O      6.415939      4.363039      5.170486
 O      3.795694      4.568421      5.072197
 O      4.930734      4.016011      0.380782
 O      5.276457      6.660874      5.450772
 H      4.997815      4.779299      0.954136
 H      6.125067      3.517812      4.788345
 H      4.319133      4.280640      7.607359
 H      4.220678      3.559517      0.898118
          10
 STEP:         234
 P      4.963122      5.230068      5.659018
 O      4.860530      5.072381      7.469098
 O      6.416066      4.363050      5.168470
 O      3.798655      4.570407      5.074176
 O      4.932396      4.014999      0.371830
 O      5.276194      6.660278      5.450345
 H      4.995176      4.770354      0.955795
 H      6.136645      3.509276      4.813856
 H      4.330923      4.273354      7.600640
 H      4.183289      3.543627      0.908063
          10
 STEP:         235
 P      4.963267      5.232366      5.663691
 O      4.857110      5.070417      7.472346
 O      6.416159      4.363112      5.166533
 O      3.801279      4.572114      5.075999
 O      4.933759      4.013740      0.362852
 O      5.276008      6.659904      5.449880
 H      4.993935      4.764046      0.957878
 H      6.147714      3.500021      4.839240
 H      4.342264      4.265489      7.594134
 H      4.149193      3.528650      0.914771
          10
 STEP:         236
 P      4.963565      5.234713      5.668500
 O      4.853772      5.068484      7.475381
 O      6.416228      4.363259      5.164687
 O      3.803558      4.573539      5.077668
 O      4.934715      4.012173      0.353892
 O      5.275904      6.659766      5.449377
 H      4.994026      4.760084      0.960270
 H      6.158092      3.489640      4.864363
 H      4.352895      4.256662      7.587947
 H      4.120199      3.515756      0.917044
          10
 STEP:         237
 P      4.964014      5.237099      5.673439
 O      4.850528      5.066602      7.478200
 O      6.416279      4.363511      5.162942
 O      3.805492      4.574683      5.079186
 O      4.935191      4.010278      0.344973
 O      5.275886      6.659873      5.448838
 H      4.995358      4.757957      0.962676
 H      6.167672      3.477934      4.889196
 H      4.362657      4.246625      7.582154
 H      4.097505      3.505711      0.914159
          10
 STEP:         238
 P      4.964611      5.239516      5.678499
 O      4.847381      5.064781      7.480800
 O      6.416312      4.363870      5.161299
 O      3.807082      4.575547      5.080557
 O      4.935148      4.008058      0.336106
 O      5.275956      6.660236      5.448263
 H      4.997831      4.757021      0.964668
 H      6.176431      3.464965      4.913800
 H      4.371504      4.235300      7.576796
 H      4.081849      3.498983      0.905735
          10
 STEP:         239
 P      4.965350      5.241953      5.683672
 O      4.844330      5.063018      7.483183
 O      6.416326      4.364323      5.159755
 O      3.808333      4.576135      5.081789
 O      4.934564      4.005536      0.327293
 O      5.276119      6.660863      5.447655
 H      5.001345      4.756588      0.965756
 H      6.184415      3.451049      4.938305
 H      4.379506      4.222807      7.571880
 H      4.073638      3.495822      0.891633
          10
 STEP:         240
 P      4.966225      5.244401      5.688948
 O      4.841366      5.061300      7.485351
 O      6.416314      4.364843      5.158304
 O      3.809254      4.576455      5.082889
 O      4.933437      4.002744      0.318527
 O      5.276377      6.661760      5.447014
 H      5.005808      4.755996      0.965443
 H      6.191723      3.436713      4.962872
 H      4.386827      4.209440      7.567392
 H      4.073012      3.496310      0.871888
          10
 STEP:         241
 P      4.967224      5.246848      5.694318
 O      4.838476      5.059605      7.487310
 O      6.416270      4.365394      5.156941
 O      3.809857      4.576516      5.083867
 O      4.931778      3.999717      0.309787
 O      5.276733      6.662931      5.446343
 H      5.011138      4.754672      0.963284
 H      6.198481      3.422624      4.987656
 H      4.393694      4.195629      7.563300
 H      4.079864      3.500373      0.846700
          10
 STEP:         242
 P      4.968339      5.249286      5.699769
 O      4.835646      5.057906      7.489063
 O      6.416187      4.365936      5.155662
 O      3.810158      4.576329      5.084735
 O      4.929616      3.996496      0.301036
 O      5.277188      6.664381      5.445643
 H      5.017267      4.752165      0.958918
 H      6.204822      3.409498      5.012780
 H      4.400359      4.181887      7.559567
 H      4.093795      3.507757      0.816454
          10
 STEP:         243
 P      4.969557      5.251704      5.705290
 O      4.832866      5.056176      7.490617
 O      6.416058      4.366430      5.154466
 O      3.810174      4.575906      5.085505
 O      4.927006      3.993127      0.292219
 O      5.277745      6.666109      5.444917
 H      5.024140      4.748166      0.952097
 H      6.210865      3.398022      5.038316
 H      4.407067      4.168743      7.556154
 H      4.114006      3.517968      0.781777
          10
 STEP:         244
 P      4.970865      5.254093      5.710866
 O      4.830124      5.054390      7.491975
 O      6.415879      4.366843      5.153355
 O      3.809926      4.575263      5.086191
 O      4.924036      3.989668      0.283252
 O      5.278404      6.668114      5.444166
 H      5.031718      4.742519      0.942693
 H      6.216706      3.388790      5.064283
 H      4.414029      4.156690      7.553029
 H      4.139141      3.530185      0.743622
          10
 STEP:         245
 P      4.972250      5.256446      5.716485
 O      4.827414      5.052527      7.493144
 O      6.415648      4.367151      5.152334
 O      3.809436      4.574413      5.086810
 O      4.920841      3.986196      0.274018
 O      5.279166      6.670394      5.443393
 H      5.039976      4.735216      0.930710
 H      6.222413      3.382253      5.090653
 H      4.421403      4.146137      7.550164
 H      4.167097      3.543152      0.703368
          10
 STEP:         246
 P      4.973700      5.258756      5.722130
 O      4.824734      5.050579      7.494129
 O      6.415362      4.367338      5.151410
 O      3.808729      4.573376      5.087378
 O      4.917617      3.982813      0.264354
 O      5.280031      6.672942      5.442600
 H      5.048898      4.726392      0.916285
 H      6.228025      3.378695      5.117358
 H      4.429282      4.137378      7.547544
 H      4.194828      3.555060      0.662892
          10
 STEP:         247
 P      4.975201      5.261018      5.727785
 O      4.822085      5.048541      7.494934
 O      6.415024      4.367401      5.150593
 O      3.807828      4.572166      5.087911
 O      4.914616      3.979647      0.254044
 O      5.280996      6.675751      5.441791
 H      5.058476      4.716312      0.899689
 H      6.233549      3.378215      5.144305
 H      4.437693      4.130569      7.545158
 H      4.218297      3.563513      0.624557
          10
 STEP:         248
 P      4.976737      5.263227      5.733435
 O      4.819471      5.046418      7.495565
 O      6.414634      4.367348      5.149893
 O      3.806760      4.570802      5.088426
 O      4.912129      3.976843      0.242862
 O      5.282061      6.678812      5.440970
 H      5.068696      4.705346      0.881323
 H      6.238971      3.380718      5.171391
 H      4.446594      4.125718      7.543007
 H      4.232914      3.565784      0.590903
          10
 STEP:         249
 P      4.978297      5.265381      5.739062
 O      4.816899      5.044226      7.496026
 O      6.414196      4.367197      5.149320
 O      3.805551      4.569302      5.088940
 O      4.910393      3.974508      0.230624
 O      5.283222      6.682111      5.440143
 H      5.079533      4.693944      0.861714
 H      6.244249      3.385922      5.198513
 H      4.455883      4.122677      7.541103
 H      4.234908      3.559625      0.563898
          10
 STEP:         250
 P      4.979867      5.267478      5.744649
 O      4.814382      5.041986      7.496321
 O      6.413714      4.366978      5.148882
 O      3.804228      4.567683      5.089469
 O      4.909482      3.972649      0.217241
 O      5.284475      6.685635      5.439318
 H      5.090947      4.682605      0.841492
 H      6.249328      3.393367      5.225591
 H      4.465406      4.121154      7.539466
 H      4.223165      3.544401      0.544056
          10
 STEP:         251
 P      4.981434      5.269518      5.750181
 O      4.811935      5.039727      7.496454
 O      6.413193      4.366728      5.148583
 O      3.802817      4.565964      5.090030
 O      4.909259      3.971142      0.202739
 O      5.285816      6.689367      5.438502
 H      5.102882      4.671826      0.821349
 H      6.254138      3.402448      5.252573
 H      4.474968      4.120727      7.538130
 H      4.199909      3.521578      0.530249
          10
 STEP:         252
 P      4.982988      5.271499      5.755639
 O      4.809571      5.037482      7.496428
 O      6.412638      4.366492      5.148427
 O      3.801343      4.564160      5.090637
 O      4.909452      3.969781      0.187231
 O      5.287239      6.693288      5.437707
 H      5.115264      4.662046      0.801968
 H      6.258609      3.412451      5.279449
 H      4.484346      4.120873      7.537135
 H      4.169484      3.494021      0.520430
          10
 STEP:         253
 P      4.984515      5.273422      5.761010
 O      4.807308      5.035284      7.496244
 O      6.412056      4.366315      5.148413
 O      3.799829      4.562289      5.091303
 O      4.909777      3.968353      0.170862
 O      5.288740      6.697376      5.436944
 H      5.127991      4.653572      0.783927
 H      6.262673      3.422621      5.306246
 H      4.493313      4.121013      7.536525
 H      4.136526      3.464862      0.512517
          10
 STEP:         254
 P      4.986006      5.275289      5.766278
 O      4.805158      5.033165      7.495908
 O      6.411449      4.366239      5.148537
 O      3.798301      4.560368      5.092041
 O      4.909997      3.966690      0.153770
 O      5.290311      6.701610      5.436225
 H      5.140922      4.646501      0.767612
 H      6.266282      3.432242      5.333028
 H      4.501657      4.120574      7.536345
 H      4.104884      3.436767      0.504848
          10
 STEP:         255
 P      4.987449      5.277100      5.771428
 O      4.803135      5.031156      7.495421
 O      6.410822      4.366299      5.148797
 O      3.796779      4.558411      5.092862
 O      4.909946      3.964690      0.136113
 O      5.291946      6.705967      5.435563
 H      5.153866      4.640689      0.753158
 H      6.269416      3.440723      5.359870
 H      4.509203      4.119059      7.536633
 H      4.077380      3.411740      0.496242
          10
 STEP:         256
 P      4.988833      5.278857      5.776445
 O      4.801245      5.029273      7.494788
 O      6.410174      4.366515      5.149189
 O      3.795285      4.556435      5.093777
 O      4.909522      3.962304      0.118065
 O      5.293639      6.710422      5.434970
 H      5.166579      4.635769      0.740442
 H      6.272092      3.447683      5.386832
 H      4.515835      4.116110      7.537417
 H      4.055923      3.391181      0.485912
          10
 STEP:         257
 P      4.990150      5.280562      5.781317
 O      4.799494      5.027520      7.494017
 O      6.409504      4.366892      5.149712
 O      3.793837      4.554453      5.094796
 O      4.908666      3.959524      0.099804
 O      5.295383      6.714952      5.434461
 H      5.178770      4.631203      0.729125
 H      6.274370      3.452999      5.413928
 H      4.521507      4.111564      7.538707
 H      4.041712      3.376002      0.473362
          10
 STEP:         258
 P      4.991390      5.282214      5.786028
 O      4.797882      5.025886      7.493115
 O      6.408810      4.367416      5.150368
 O      3.792453      4.552481      5.095927
 O      4.907359      3.956373      0.081501
 O      5.297173      6.719531      5.434050
 H      5.190126      4.626369      0.718715
 H      6.276346      3.456816      5.441100
 H      4.526245      4.105480      7.540494
 H      4.035420      3.366742      0.458302
          10
 STEP:         259
 P      4.992545      5.283815      5.790568
 O      4.796406      5.024347      7.492090
 O      6.408086      4.368058      5.151165
 O      3.791150      4.550530      5.097178
 O      4.905605      3.952887      0.063316
 O      5.299001      6.724136      5.433753
 H      5.200331      4.620646      0.708652
 H      6.278148      3.459510      5.468205
 H      4.530137      4.098131      7.542747
 H      4.037325      3.363652      0.440596
          10
 STEP:         260
 P      4.993606      5.285367      5.794923
 O      4.795057      5.022873      7.490955
 O      6.407326      4.368781      5.152117
 O      3.789940      4.548614      5.098556
 O      4.903426      3.949118      0.045384
 O      5.300863      6.728744      5.433579
 H      5.209102      4.613486      0.698369
 H      6.279923      3.461618      5.495030
 H      4.533319      4.089961      7.545419
 H      4.047369      3.366741      0.420233
          10
 STEP:         261
 P      4.994568      5.286872      5.799081
 O      4.793828      5.021427      7.489722
 O      6.406524      4.369544      5.153240
 O      3.788836      4.546742      5.100069
 O      4.900865      3.945121      0.027827
 O      5.302752      6.733332      5.433541
 H      5.216205      4.604470      0.687354
 H      6.281820      3.463750      5.521304
 H      4.535953      4.081524      7.548443
 H      4.065152      3.375772      0.397333
          10
 STEP:         262
 P      4.995422      5.288332      5.803030
 O      4.792710      5.019969      7.488404
 O      6.405675      4.370304      5.154554
 O      3.787850      4.544926      5.101721
 O      4.897983      3.940959      0.010740
 O      5.304664      6.737878      5.433649
 H      5.221489      4.593343      0.675180
 H      6.283979      3.466502      5.546725
 H      4.538204      4.073406      7.551740
 H      4.089849      3.390209      0.372185
          10
 STEP:         263
 P      4.996165      5.289749      5.806760
 O      4.791695      5.018464      7.487014
 O      6.404774      4.371025      5.156076
 O      3.786991      4.543173      5.103518
 O      4.894877      3.936709     -0.005820
 O      5.306593      6.742361      5.433914
 H      5.224895      4.580032      0.661530
 H      6.286524      3.470398      5.570991
 H      4.540224      4.066164      7.555226
 H      4.120050      3.409101      0.345326
          10
 STEP:         264
 P      4.996790      5.291127      5.810260
 O      4.790778      5.016880      7.485568
 O      6.403819      4.371678      5.157824
 O      3.786268      4.541492      5.105462
 O      4.891683      3.932466     -0.021838
 O      5.308535      6.746761      5.434346
 H      5.226485      4.564664      0.646218
 H      6.289556      3.475838      5.593834
 H      4.542139      4.060272      7.558811
 H      4.153540      3.430939      0.317644
          10
 STEP:         265
 P      4.997293      5.292467      5.813519
 O      4.789953      5.015196      7.484078
 O      6.402808      4.372244      5.159811
 O      3.785688      4.539891      5.107557
 O      4.888598      3.928361     -0.037347
 O      5.310485      6.751058      5.434954
 H      5.226454      4.547574      0.629218
 H      6.293151      3.483071      5.615036
 H      4.544039      4.056079      7.562415
 H      4.187027      3.453463      0.290525
          10
 STEP:         266
 P      4.997672      5.293773      5.816528
 O      4.789218      5.013398      7.482559
 O      6.401742      4.372716      5.162047
 O      3.785258      4.538374      5.109801
 O      4.885890      3.924565     -0.052429
 O      5.312439      6.755235      5.435746
 H      5.225145      4.529318      0.610692
 H      6.297359      3.492182      5.634454
 H      4.545971      4.053785      7.565963
 H      4.215958      3.473559      0.265968
          10
 STEP:         267
 P      4.997924      5.295049      5.819278
 O      4.788575      5.011482      7.481023
 O      6.400620      4.373094      5.164536
 O      3.784981      4.536950      5.112195
 O      4.883868      3.921269     -0.067205
 O      5.314392      6.759273      5.436731
 H      5.223045      4.510669      0.591027
 H      6.302209      3.503088      5.652031
 H      4.547942      4.053427      7.569399
 H      4.234928      3.487561      0.246435
          10
 STEP:         268
 P      4.998045      5.296296      5.821763
 O      4.788024      5.009455      7.479481
 O      6.399447      4.373392      5.167277
 O      3.784863      4.535622      5.114737
 O      4.882787      3.918619     -0.081784
 O      5.316341      6.763155      5.437918
 H      5.220770      4.492593      0.570856
 H      6.307707      3.515542      5.667807
 H      4.549914      4.054871      7.572690
 H      4.239337      3.492396      0.234084
          10
 STEP:         269
 P      4.998036      5.297517      5.823975
 O      4.787572      5.007333      7.477940
 O      6.398225      4.373633      5.170260
 O      3.784906      4.534397      5.117421
 O      4.882692      3.916610     -0.096192
 O      5.318280      6.766865      5.439316
 H      5.219014      4.476192      0.551047
 H      6.313844      3.529143      5.681924
 H      4.551812      4.057826      7.575828
 H      4.227788      3.487190      0.229573
          10
 STEP:         270
 P      4.997895      5.298715      5.825911
 O      4.787227      5.005140      7.476407
 O      6.396959      4.373847      5.173474
 O      3.785110      4.533277      5.120245
 O      4.883370      3.915067     -0.110335
 O      5.320205      6.770390      5.440931
 H      5.218469      4.462587      0.532615
 H      6.320598      3.543363      5.694628
 H      4.553528      4.061856      7.578837
 H      4.202969      3.473799      0.231533
          10
 STEP:         271
 P      4.997622      5.299890      5.827568
 O      4.786997      5.002910      7.474885
 O      6.395652      4.374073      5.176897
 O      3.785475      4.532266      5.123203
 O      4.884466      3.913724     -0.124048
 O      5.322111      6.773716      5.442771
 H      5.219704      4.452746      0.516548
 H      6.327939      3.557575      5.706251
 H      4.554926      4.066413      7.581763
 H      4.169965      3.455639      0.237360
          10
 STEP:         272
 P      4.997218      5.301045      5.828942
 O      4.786895      5.000679      7.473378
 O      6.394311      4.374351      5.180507
 O      3.786002      4.531368      5.126288
 O      4.885632      3.912335     -0.137148
 O      5.323994      6.776831      5.444842
 H      5.223042      4.447291      0.503556
 H      6.335839      3.571105      5.717191
 H      4.555859      4.070886      7.584672
 H      4.133929      3.436123      0.244381
          10
 STEP:         273
 P      4.996685      5.302181      5.830034
 O      4.786933      4.998485      7.471885
 O      6.392937      4.374721      5.184277
 O      3.786686      4.530583      5.129495
 O      4.886615      3.910732     -0.149462
 O      5.325848      6.779726      5.447147
 H      5.228475      4.446359      0.493859
 H      6.344275      3.583298      5.727871
 H      4.556177      4.074662      7.587636
 H      4.098914      3.417907      0.250496
          10
 STEP:         274
 P      4.996024      5.303298      5.830846
 O      4.787121      4.996361      7.470408
 O      6.391536      4.375217      5.188182
 O      3.787524      4.529914      5.132816
 O      4.887256      3.908830     -0.160825
 O      5.327670      6.782391      5.449691
 H      5.235653      4.449585      0.487105
 H      6.353234      3.593589      5.738686
 H      4.555750      4.077201      7.590719
 H      4.067750      3.402825      0.254255
          10
 STEP:         275
 P      4.995237      5.304395      5.831377
 O      4.787467      4.994334      7.468950
 O      6.390109      4.375863      5.192202
 O      3.788511      4.529360      5.136241
 O      4.887477      3.906608     -0.171083
 O      5.329454      6.784819      5.452476
 H      5.243959      4.456203      0.482460
 H      6.362712      3.601584      5.749946
 H      4.554483      4.078109      7.593968
 H      4.042294      3.392070      0.254741
          10
 STEP:         276
 P      4.994328      5.305473      5.831633
 O      4.787975      4.992416      7.467515
 O      6.388659      4.376669      5.196321
 O      3.789641      4.528923      5.139763
 O      4.887253      3.904091     -0.180094
 O      5.331195      6.787004      5.455505
 H      5.252631      4.465234      0.478817
 H      6.372714      3.607117      5.761823
 H      4.552334      4.077205      7.597393
 H      4.023688      3.386361      0.251441
          10
 STEP:         277
 P      4.993299      5.306529      5.831617
 O      4.788646      4.990606      7.466107
 O      6.387188      4.377629      5.200538
 O      3.790906      4.528601      5.143371
 O      4.886595      3.901322     -0.187743
 O      5.332891      6.788942      5.458777
 H      5.260888      4.475657      0.475009
 H      6.383241      3.610275      5.774323
 H      4.549319      4.074543      7.600969
 H      4.012557      3.386086      0.244140
          10
 STEP:         278
 P      4.992155      5.307562      5.831336
 O      4.789475      4.988889      7.464736
 O      6.385699      4.378723      5.204857
 O      3.792297      4.528394      5.147054
 O      4.885532      3.898356     -0.193939
 O      5.334536      6.790628      5.462292
 H      5.268015      4.486544      0.469979
 H      6.394284      3.611386      5.787284
 H      4.545522      4.070408      7.604626
 H      4.009135      3.391386      0.232854
          10
 STEP:         279
 P      4.990900      5.308569      5.830796
 O      4.790454      4.987239      7.463411
 O      6.384197      4.379919      5.209294
 O      3.793803      4.528300      5.150799
 O      4.884109      3.895250     -0.198621
 O      5.336128      6.792062      5.466051
 H      5.273421      4.497130      0.462865
 H      6.405811      3.610965      5.800402
 H      4.541073      4.065265      7.608256
 H      4.013314      3.402196      0.217808
          10
 STEP:         280
 P      4.989539      5.309547      5.830006
 O      4.791574      4.985622      7.462143
 O      6.382688      4.381181      5.213865
 O      3.795414      4.528318      5.154592
 O      4.882387      3.892060     -0.201759
 O      5.337665      6.793241      5.470051
 H      5.276663      4.506856      0.453043
 H      6.417763      3.609636      5.813286
 H      4.536144      4.059696      7.611723
 H      4.024616      3.418242      0.199442
          10
 STEP:         281
 P      4.988079      5.310492      5.828977
 O      4.792822      4.984003      7.460944
 O      6.381179      4.382467      5.218593
 O      3.797115      4.528444      5.158421
 O      4.880444      3.888846     -0.203350
 O      5.339144      6.794165      5.474291
 H      5.277461      4.515379      0.440133
 H      6.430054      3.608060      5.825513
 H      4.530919      4.054315      7.614879
 H      4.042089      3.438994      0.178464
          10
 STEP:         282
 P      4.986525      5.311402      5.827718
 O      4.794186      4.982345      7.459825
 O      6.379680      4.383741      5.223495
 O      3.798895      4.528675      5.162268
 O      4.878391      3.885674     -0.203427
 O      5.340563      6.794835      5.478769
 H      5.275700      4.522591      0.423996
 H      6.442574      3.606858      5.836684
 H      4.525581      4.049700      7.617568
 H      4.064126      3.463590      0.155909
          10
 STEP:         283
 P      4.984884      5.312271      5.826241
 O      4.795656      4.980621      7.458796
 O      6.378199      4.384970      5.228586
 O      3.800737      4.529006      5.166120
 O      4.876386      3.882623     -0.202054
 O      5.341921      6.795252      5.483484
 H      5.271449      4.528637      0.404734
 H      6.455199      3.606563      5.846463
 H      4.520292      4.046337      7.619649
 H      4.088215      3.490748      0.133227
          10
 STEP:         284
 P      4.983165      5.313098      5.824559
 O      4.797221      4.978807      7.457866
 O      6.376747      4.386130      5.233875
 O      3.802629      4.529433      5.169960
 O      4.874648      3.879785     -0.199336
 O      5.343217      6.795419      5.488431
 H      5.264957      4.533944      0.382693
 H      6.467800      3.607582      5.854608
 H      4.515175      4.044576      7.620996
 H      4.110684      3.518698      0.112327
          10
 STEP:         285
 P      4.981374      5.313879      5.822685
 O      4.798874      4.976891      7.457041
 O      6.375331      4.387207      5.239365
 O      3.804553      4.529948      5.173775
 O      4.873459      3.877256     -0.195416
 O      5.344449      6.795338      5.493610
 H      5.256666      4.539246      0.358470
 H      6.480252      3.610175      5.860990
 H      4.510310      4.044610      7.621510
 H      4.126677      3.545275      0.095477
          10
 STEP:         286
 P      4.979522      5.314612      5.820632
 O      4.800611      4.974870      7.456327
 O      6.373960      4.388195      5.245049
 O      3.806493      4.530546      5.177551
 O      4.873113      3.875106     -0.190453
 O      5.345617      6.795013      5.499014
 H      5.247183      4.545607      0.332903
 H      6.492445      3.614448      5.865604
 H      4.505723      4.046459      7.621128
 H      4.130938      3.568404      0.084850
          10
 STEP:         287
 P      4.977619      5.315295      5.818415
 O      4.802432      4.972755      7.455725
 O      6.372639      4.389101      5.250915
 O      3.808430      4.531220      5.181277
 O      4.873800      3.873320     -0.184586
 O      5.346718      6.794451      5.504638
 H      5.237235      4.554378      0.307009
 H      6.504293      3.620342      5.868571
 H      4.501385      4.049977      7.619825
 H      4.119771      3.586976      0.081678
          10
 STEP:         288
 P      4.975675      5.315930      5.816047
 O      4.804341      4.970569      7.455234
 O      6.371373      4.389941      5.256941
 O      3.810345      4.531962      5.184940
 O      4.875477      3.871766     -0.177894
 O      5.347752      6.793659      5.510471
 H      5.227547      4.567064      0.281840
 H      6.515739      3.627648      5.870139
 H      4.497215      4.054855      7.617618
 H      4.093086      3.601502      0.085577
          10
 STEP:         289
 P      4.973702      5.316516      5.813543
 O      4.806348      4.968346      7.454851
 O      6.370164      4.390741      5.263099
 O      3.812218      4.532763      5.188531
 O      4.877880      3.870234     -0.170384
 O      5.348715      6.792646      5.516502
 H      5.218672      4.585031      0.258241
 H      6.526767      3.636010      5.870672
 H      4.493077      4.060650      7.614561
 H      4.054496      3.613767      0.094756
          10
 STEP:         290
 P      4.971714      5.317056      5.810919
 O      4.808466      4.966125      7.454571
 O      6.369011      4.391536      5.269358
 O      3.814026      4.533615      5.192040
 O      4.880652      3.868526     -0.162033
 O      5.349606      6.791424      5.522716
 H      5.210803      4.609094      0.236583
 H      6.537399      3.644954      5.870633
 H      4.488795      4.066816      7.610744
 H      4.009377      3.625841      0.106914
          10
 STEP:         291
 P      4.969724      5.317553      5.808191
 O      4.810710      4.963954      7.454385
 O      6.367913      4.392365      5.275678
 O      3.815748      4.534507      5.195456
 O      4.883482      3.866529     -0.152804
 O      5.350423      6.790005      5.529098
 H      5.203688      4.639166      0.216639
 H      6.547694      3.653922      5.870553
 H      4.484161      4.072757      7.606272
 H      3.962876      3.639353      0.120002
          10
 STEP:         292
 P      4.967745      5.318008      5.805374
 O      4.813093      4.961877      7.454287
 O      6.366864      4.393267      5.282020
 O      3.817361      4.535430      5.198766
 O      4.886148      3.864228     -0.142670
 O      5.351165      6.788403      5.535634
 H      5.196708      4.674175      0.197691
 H      6.557739      3.662328      5.870984
 H      4.478959      4.077891      7.601256
 H      3.919034      3.655301      0.132500
          10
 STEP:         293
 P      4.965790      5.318424      5.802486
 O      4.815629      4.959932      7.454271
 O      6.365860      4.394279      5.288346
 O      3.818842      4.536374      5.201960
 O      4.888515      3.861694     -0.131624
 O      5.351830      6.786633      5.542307
 H      5.189084      4.712291      0.178799
 H      6.567629      3.669627      5.872445
 H      4.472991      4.081731      7.595788
 H      3.880736      3.674149      0.143389
          10
 STEP:         294
 P      4.963874      5.318802      5.799543
 O      4.818324      4.958145      7.454330
 O      6.364897      4.395430      5.294624
 O      3.820168      4.537328      5.205023
 O      4.890503      3.859040     -0.119684
 O      5.352416      6.784713      5.549103
 H      5.180088      4.751325      0.159072
 H      6.577448      3.675398      5.875355
 H      4.466115      4.083954      7.589936
 H      3.849934      3.695978      0.152040
          10
 STEP:         295
 P      4.962009      5.319145      5.796562
 O      4.821182      4.956530      7.454465
 O      6.363972      4.396737      5.300832
 O      3.821318      4.538284      5.207945
 O      4.892064      3.856400     -0.106893
 O      5.352924      6.782658      5.556009
 H      5.169178      4.789084      0.137835
 H      6.587234      3.679410      5.879977
 H      4.458264      4.084454      7.583728
 H      3.827873      3.720607      0.158107
          10
 STEP:         296
 P      4.960207      5.319453      5.793559
 O      4.824196      4.955083      7.454676
 O      6.363089      4.398199      5.306958
 O      3.822269      4.539229      5.210713
 O      4.893170      3.853901     -0.093315
 O      5.353352      6.780488      5.563012
 H      5.156047      4.823607      0.114678
 H      6.596962      3.681666      5.886382
 H      4.449471      4.083364      7.577156
 H      3.815277      3.747687      0.161456
          10
 STEP:         297
 P      4.958481      5.319726      5.790551
 O      4.827354      4.953785      7.454966
 O      6.362254      4.399804      5.313003
 O      3.823002      4.540154      5.213314
 O      4.893806      3.851663     -0.079023
 O      5.353702      6.778218      5.570102
 H      5.140616      4.853270      0.089440
 H      6.606534      3.682407      5.894445
 H      4.439866      4.081034      7.570182
 H      3.812456      3.776752      0.162105
          10
 STEP:         298
 P      4.956843      5.319966      5.787552
 O      4.830640      4.952606      7.455341
 O      6.361481      4.401524      5.318978
 O      3.823495      4.541049      5.215738
 O      4.893968      3.849785     -0.064102
 O      5.353977      6.775869      5.577266
 H      5.123002      4.876824      0.062154
 H      6.615777      3.682070      5.903876
 H      4.429663      4.077974      7.562755
 H      3.819354      3.807252      0.160199
          10
 STEP:         299
 P      4.955303      5.320173      5.784578
 O      4.834032      4.951512      7.455807
 O      6.360786      4.403326      5.324900
 O      3.823733      4.541903      5.217975
 O      4.893667      3.848351     -0.048649
 O      5.354179      6.773458      5.584489
 H      5.103495      4.893390      0.032992
 H      6.624466      3.681217      5.914276
 H      4.419132      4.074786      7.554817
 H      3.835515      3.838578      0.155996
          10
 STEP:         300
 P      4.953870      5.320346      5.781643
 O      4.837505      4.950463      7.456370
 O      6.360185      4.405171      5.330790
 O      3.823697      4.542709      5.220018
 O      4.892935      3.847424     -0.032770
 O      5.354310      6.771006      5.591758
 H      5.082529      4.902444      0.002210
 H      6.632351      3.680456      5.925197
 H      4.408568      4.072082      7.546325
 H      3.859993      3.870081      0.149872
          10
 STEP:         301
 P      4.952554      5.320485      5.778759
 O      4.841035      4.949423      7.457036
 O      6.359698      4.407023      5.336668
 O      3.823374      4.543457      5.221858
 O      4.891836      3.847047     -0.016576
 O      5.354374      6.768531      5.599058
 H      5.060670      4.903808     -0.029889
 H      6.639180      3.680367      5.936200
 H      4.398257      4.070423      7.537251
 H      3.891205      3.901102      0.142322
          10
 STEP:         302
 P      4.951363      5.320590      5.775938
 O      4.844599      4.948361      7.457810
 O      6.359340      4.408849      5.342553
 O      3.822751      4.544140      5.223489
 O      4.890476      3.847238     -0.000188
 O      5.354371      6.766054      5.606375
 H      5.038605      4.897650     -0.063002
 H      6.644733      3.681446      5.946905
 H      4.388451      4.070266      7.527592
 H      3.926749      3.931022      0.133956
          10
