71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.639468751512
  N      -3.058031     -3.540972      1.980329
  C      -3.053206     -4.156717      0.661078
  C      -2.548582     -5.578624      0.884528
  N      -3.346480     -6.116489      2.011967
  C      -4.353665     -7.060954      1.490834
  C      -5.472921     -7.138085      2.514549
  N      -5.779898     -5.750741      2.818368
  Mo     -4.352782     -4.343813      3.200587
  N      -2.876314     -4.931319      4.364055
  C      -1.811247     -5.801244      3.879376
  C      -2.468992     -6.825930      2.967843
  H      -1.313191     -6.315656      4.708163
  H      -1.061640     -5.207407      3.334636
  H      -3.075296     -7.494736      3.585505
  H      -1.722795     -7.425110      2.434915
  H      -6.340308     -7.649796      2.084440
  H      -5.163665     -7.681966      3.418845
  H      -4.768519     -6.657742      0.561268
  H      -3.906132     -8.040689      1.292477
  H      -2.445258     -3.600882     -0.056752
  H      -4.085548     -4.168270      0.280371
  H      -1.490709     -5.548877      1.156917
  H      -2.658398     -6.197407     -0.009319
  C      -2.066701     -2.624378      2.243187
  C      -0.832695     -2.620448      1.568380
  C       0.152471     -1.707193      1.872296
  C      -0.046292     -0.749240      2.863779
  C      -1.247717     -0.700987      3.530340
  C      -2.272295     -1.611084      3.230247
  C      -3.556973     -1.550723      3.874982
  O      -4.238920     -2.632340      4.003828
  C      -4.173838     -0.353705      4.335772
  F      -5.363574     -0.604678      4.954619
  S      -3.735903      1.211282      4.120912
  C      -7.070255     -5.493593      3.189647
  C      -7.858914     -6.466126      3.834417
  C      -9.140916     -6.192344      4.247264
  C      -9.712876     -4.942588      4.011085
  C      -8.993979     -3.980539      3.343080
  C      -7.684806     -4.230078      2.905005
  C      -6.929821     -3.297353      2.104947
  O      -5.658576     -3.395497      2.093997
  C      -7.484308     -2.283536      1.254873
  F      -8.826704     -2.210740      1.145778
  S      -6.556795     -1.240751      0.391476
  C      -2.599086     -4.251363      5.529889
  C      -1.279421     -3.988031      5.937279
  C      -1.007707     -3.222415      7.048395
  C      -2.044066     -2.697478      7.817546
  C      -3.346538     -2.978180      7.483220
  C      -3.661276     -3.772288      6.367735
  C      -5.015386     -4.181492      6.085149
  O      -5.335986     -4.587677      4.908901
  C      -6.055083     -4.256897      7.064301
  F      -7.248713     -4.582763      6.496908
  S      -6.016474     -4.097251      8.697543
  H      -0.618316     -3.364986      0.819089
  H       1.095505     -1.753117      1.349715
  H       0.739438     -0.057612      3.119598
  H      -1.394800      0.009911      4.327469
  H      -7.427335     -7.423141      4.079707
  H      -9.700868     -6.945603      4.779667
  H     -10.711039     -4.727739      4.357310
  H      -9.434258     -3.011236      3.175226
  H      -0.452071     -4.329548      5.338238
  H       0.016784     -3.004049      7.305478
  H      -1.829146     -2.068722      8.666092
  H      -4.150552     -2.561821      8.066407
  N      -4.497078     -4.739677      1.112677
  N      -4.581894     -4.972364     -0.114584
  H      -4.247972     -5.915356     -0.342482
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.723992311048
  N      -3.043994     -3.526588      1.974261
  C      -3.035888     -4.139128      0.645439
  C      -2.517579     -5.584119      0.880797
  N      -3.329916     -6.140427      2.013581
  C      -4.343909     -7.103263      1.504094
  C      -5.466439     -7.157226      2.525630
  N      -5.795708     -5.760401      2.817864
  Mo     -4.359586     -4.342921      3.191169
  N      -2.871079     -4.940516      4.360291
  C      -1.802091     -5.812607      3.880590
  C      -2.451224     -6.845105      2.976073
  H      -1.305906     -6.322417      4.714600
  H      -1.050117     -5.219807      3.335308
  H      -3.059282     -7.513502      3.594239
  H      -1.699075     -7.446244      2.449938
  H      -6.330155     -7.682379      2.101776
  H      -5.153863     -7.683712      3.441049
  H      -4.771654     -6.731374      0.575998
  H      -3.890071     -8.085072      1.321210
  H      -2.421657     -3.574385     -0.066380
  H      -4.096885     -4.137775      0.228779
  H      -1.462508     -5.548471      1.168992
  H      -2.609885     -6.202946     -0.017145
  C      -2.048371     -2.609590      2.248937
  C      -0.809472     -2.613275      1.579454
  C       0.181166     -1.701216      1.888587
  C      -0.021402     -0.740128      2.880188
  C      -1.231852     -0.686583      3.539911
  C      -2.259940     -1.593842      3.233412
  C      -3.553291     -1.529440      3.866987
  O      -4.240674     -2.617227      3.992871
  C      -4.179573     -0.329740      4.325879
  F      -5.373464     -0.589485      4.935909
  S      -3.744052      1.236921      4.118342
  C      -7.090132     -5.497802      3.191471
  C      -7.877406     -6.470511      3.842126
  C      -9.161509     -6.195127      4.258924
  C      -9.735330     -4.942497      4.021705
  C      -9.016652     -3.978920      3.348574
  C      -7.705498     -4.227523      2.904560
  C      -6.957780     -3.282991      2.102458
  O      -5.681796     -3.374029      2.079312
  C      -7.526871     -2.261696      1.257393
  F      -8.872395     -2.209359      1.170664
  S      -6.626282     -1.201608      0.387936
  C      -2.596123     -4.257458      5.530758
  C      -1.273328     -3.997981      5.936206
  C      -0.996624     -3.229160      7.048740
  C      -2.032291     -2.698204      7.819526
  C      -3.339743     -2.976527      7.486017
  C      -3.660058     -3.773393      6.370374
  C      -5.019715     -4.180541      6.087927
  O      -5.345805     -4.586534      4.908867
  C      -6.069256     -4.257684      7.070671
  F      -7.259875     -4.577837      6.493500
  S      -6.037307     -4.103251      8.702089
  H      -0.594319     -3.363693      0.829674
  H       1.130469     -1.751905      1.370074
  H       0.768116     -0.048787      3.141874
  H      -1.383329      0.027962      4.336968
  H      -7.443036     -7.430135      4.088440
  H      -9.721577     -6.950218      4.796288
  H     -10.735769     -4.726036      4.372112
  H      -9.458864     -3.006950      3.181137
  H      -0.446021     -4.345022      5.333496
  H       0.032837     -3.013024      7.304427
  H      -1.813562     -2.065877      8.669225
  H      -4.143562     -2.555010      8.070965
  N      -4.516888     -4.728247      1.071772
  N      -4.613156     -4.966194     -0.203937
  H      -4.287466     -5.913202     -0.449582
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.786967517778
  N      -3.027555     -3.514305      1.967820
  C      -3.019734     -4.131103      0.633958
  C      -2.493408     -5.590123      0.884437
  N      -3.314451     -6.159118      2.016302
  C      -4.332049     -7.130734      1.513775
  C      -5.461441     -7.169202      2.530082
  N      -5.812143     -5.768630      2.814300
  Mo     -4.366705     -4.342115      3.183182
  N      -2.862872     -4.949811      4.359163
  C      -1.791457     -5.822304      3.882663
  C      -2.434340     -6.859904      2.983840
  H      -1.296200     -6.327914      4.721047
  H      -1.037405     -5.230827      3.336456
  H      -3.044395     -7.528595      3.601377
  H      -1.677138     -7.462320      2.462997
  H      -6.321981     -7.703279      2.108408
  H      -5.148212     -7.684209      3.453437
  H      -4.763553     -6.776141      0.582137
  H      -3.872883     -8.113528      1.342608
  H      -2.402052     -3.561537     -0.075594
  H      -4.109904     -4.119236      0.177224
  H      -1.441514     -5.550312      1.187654
  H      -2.572163     -6.209490     -0.016455
  C      -2.028844     -2.598366      2.253659
  C      -0.785804     -2.611594      1.589688
  C       0.210347     -1.701173      1.903327
  C       0.004452     -0.736258      2.894069
  C      -1.214094     -0.676060      3.547001
  C      -2.246260     -1.579586      3.235593
  C      -3.546177     -1.508469      3.860479
  O      -4.241277     -2.599208      3.986106
  C      -4.177944     -0.304502      4.318004
  F      -5.374388     -0.569784      4.922655
  S      -3.739024      1.260841      4.115091
  C      -7.109639     -5.503035      3.187957
  C      -7.893154     -6.480081      3.839353
  C      -9.179792     -6.208092      4.260767
  C      -9.757255     -4.953199      4.028284
  C      -9.040381     -3.984235      3.354717
  C      -7.726957     -4.226958      2.903762
  C      -6.989137     -3.266502      2.104198
  O      -5.710804     -3.346106      2.064546
  C      -7.574009     -2.234604      1.267504
  F      -8.922379     -2.206729      1.204337
  S      -6.703806     -1.154082      0.397453
  C      -2.592736     -4.262524      5.533367
  C      -1.267852     -4.005583      5.938364
  C      -0.988315     -3.232278      7.051581
  C      -2.024183     -2.695046      7.822004
  C      -3.335327     -2.971887      7.487847
  C      -3.658979     -3.772396      6.372893
  C      -5.022752     -4.175497      6.091842
  O      -5.357506     -4.582595      4.913363
  C      -6.080053     -4.250334      7.081684
  F      -7.269087     -4.562724      6.498345
  S      -6.045812     -4.096207      8.708993
  H      -0.570992     -3.368272      0.840711
  H       1.165319     -1.757515      1.389175
  H       0.797668     -0.045806      3.160873
  H      -1.369165      0.042762      4.343152
  H      -7.453635     -7.441774      4.082211
  H      -9.738238     -6.968339      4.799129
  H     -10.759936     -4.738496      4.383293
  H      -9.486294     -3.010422      3.192022
  H      -0.440214     -4.358236      5.333844
  H       0.045190     -3.017772      7.306689
  H      -1.803309     -2.058424      8.672041
  H      -4.140016     -2.545184      8.072818
  N      -4.534275     -4.721675      1.028553
  N      -4.646649     -4.975564     -0.289247
  H      -4.330274     -5.926653     -0.543551
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.833803886407
  N      -3.011484     -3.503832      1.961296
  C      -3.004661     -4.124494      0.627700
  C      -2.473985     -5.593194      0.892535
  N      -3.299835     -6.174759      2.019635
  C      -4.320302     -7.153206      1.526060
  C      -5.456377     -7.176439      2.536221
  N      -5.826551     -5.774473      2.810127
  Mo     -4.373842     -4.340566      3.173897
  N      -2.855018     -4.957223      4.357634
  C      -1.781571     -5.828512      3.884309
  C      -2.418585     -6.871009      2.991218
  H      -1.286779     -6.329234      4.726937
  H      -1.025672     -5.238588      3.337084
  H      -3.030466     -7.539914      3.607984
  H      -1.657066     -7.474382      2.475263
  H      -6.313790     -7.719148      2.117181
  H      -5.143929     -7.679704      3.467595
  H      -4.754009     -6.815515      0.590112
  H      -3.857128     -8.137210      1.367686
  H      -2.385137     -3.551412     -0.080286
  H      -4.123705     -4.100282      0.127151
  H      -1.425651     -5.549100      1.210356
  H      -2.540008     -6.212287     -0.011163
  C      -2.011126     -2.591516      2.257752
  C      -0.764345     -2.614523      1.600152
  C       0.236039     -1.706528      1.918283
  C       0.026932     -0.738024      2.907145
  C      -1.198133     -0.670511      3.552356
  C      -2.234180     -1.569719      3.236528
  C      -3.538896     -1.490939      3.852694
  O      -4.242054     -2.580630      3.979330
  C      -4.173193     -0.282051      4.308349
  F      -5.371167     -0.549649      4.909343
  S      -3.726887      1.279952      4.108466
  C      -7.125058     -5.507221      3.182892
  C      -7.903577     -6.489473      3.834021
  C      -9.191756     -6.223052      4.260334
  C      -9.773208     -4.967204      4.034340
  C      -9.059577     -3.992619      3.361680
  C      -7.744691     -4.227350      2.903208
  C      -7.017946     -3.250816      2.108216
  O      -5.740128     -3.315312      2.049671
  C      -7.619216     -2.208340      1.281198
  F      -8.969787     -2.205124      1.239433
  S      -6.778853     -1.108173      0.414323
  C      -2.591173     -4.266905      5.534178
  C      -1.265170     -4.012441      5.940328
  C      -0.984283     -3.235780      7.053721
  C      -2.020267     -2.692737      7.822647
  C      -3.333363     -2.967668      7.486844
  C      -3.659101     -3.771101      6.372684
  C      -5.024878     -4.169212      6.092732
  O      -5.368708     -4.576425      4.917608
  C      -6.089235     -4.242239      7.089479
  F      -7.276026     -4.545465      6.499595
  S      -6.051204     -4.089773      8.712331
  H      -0.550181     -3.376778      0.853082
  H       1.195916     -1.768631      1.409254
  H       0.823115     -0.049123      3.178717
  H      -1.356325      0.052776      4.346358
  H      -7.458162     -7.452084      4.071962
  H      -9.747216     -6.988892      4.798522
  H     -10.777236     -4.755382      4.394137
  H      -9.509956     -3.018089      3.205294
  H      -0.437249     -4.370095      5.335396
  H       0.052123     -3.023261      7.308950
  H      -1.798271     -2.052692      8.672766
  H      -4.138765     -2.536274      8.070803
  N      -4.550357     -4.711559      0.980944
  N      -4.680673     -4.981641     -0.371589
  H      -4.374298     -5.936185     -0.631627
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.869122018536
  N      -2.996577     -3.496564      1.954997
  C      -2.991125     -4.121786      0.626946
  C      -2.459371     -5.594850      0.904156
  N      -3.286453     -6.186717      2.023266
  C      -4.309349     -7.168280      1.538618
  C      -5.451773     -7.178467      2.542267
  N      -5.838086     -5.777474      2.805457
  Mo     -4.380628     -4.338881      3.163918
  N      -2.847798     -4.961821      4.356025
  C      -1.772327     -5.830390      3.885325
  C      -2.404164     -6.877742      2.997880
  H      -1.277117     -6.325658      4.731733
  H      -1.015106     -5.242070      3.336780
  H      -3.017299     -7.546741      3.614153
  H      -1.639344     -7.481788      2.485900
  H      -6.306228     -7.728485      2.125171
  H      -5.141937     -7.671680      3.480883
  H      -4.741920     -6.843628      0.596649
  H      -3.844399     -8.153920      1.392653
  H      -2.372020     -3.547488     -0.081978
  H      -4.139116     -4.083941      0.079932
  H      -1.414461     -5.546773      1.234807
  H      -2.514521     -6.213275     -0.002182
  C      -1.995431     -2.589166      2.261115
  C      -0.744795     -2.621401      1.610627
  C       0.258373     -1.716089      1.933111
  C       0.045987     -0.744176      2.919276
  C      -1.184233     -0.669300      3.556170
  C      -2.223772     -1.564230      3.236312
  C      -3.531939     -1.477903      3.844171
  O      -4.243070     -2.563481      3.972693
  C      -4.166186     -0.263438      4.297888
  F      -5.364725     -0.530475      4.897048
  S      -3.709938      1.294112      4.100012
  C      -7.136531     -5.510481      3.176376
  C      -7.910128     -6.499042      3.825429
  C      -9.199217     -6.239973      4.256109
  C      -9.784690     -4.983837      4.038398
  C      -9.074925     -4.003265      3.368703
  C      -7.759037     -4.228498      2.903099
  C      -7.043266     -3.236402      2.115016
  O      -5.767812     -3.283616      2.037149
  C      -7.660957     -2.183634      1.298408
  F      -9.013057     -2.203698      1.273527
  S      -6.847605     -1.064770      0.438572
  C      -2.590814     -4.269752      5.533677
  C      -1.264232     -4.017322      5.942493
  C      -0.983236     -3.238386      7.055603
  C      -2.019340     -2.690133      7.822455
  C      -3.332937     -2.963059      7.484414
  C      -3.659695     -3.768834      6.370897
  C      -5.025645     -4.161739      6.091773
  O      -5.378322     -4.568282      4.921696
  C      -6.095734     -4.233705      7.095873
  F      -7.280597     -4.526573      6.500707
  S      -6.051872     -4.084168      8.714580
  H      -0.531089     -3.388554      0.866376
  H       1.222498     -1.783657      1.429775
  H       0.844333     -0.057110      3.195228
  H      -1.345232      0.058538      4.347026
  H      -7.458769     -7.461852      4.057088
  H      -9.751070     -7.011932      4.792306
  H     -10.789512     -4.775830      4.402553
  H      -9.530158     -3.028820      3.220021
  H      -0.435921     -4.379039      5.338272
  H       0.055094     -3.027911      7.311410
  H      -1.797019     -2.047459      8.672423
  H      -4.138970     -2.527674      8.066723
  N      -4.565152     -4.700153      0.931659
  N      -4.716270     -4.988801     -0.447439
  H      -4.419571     -5.947572     -0.708795
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.896521838005
  N      -2.983396     -3.492840      1.948658
  C      -2.979260     -4.122668      0.630805
  C      -2.449158     -5.595330      0.916983
  N      -3.274587     -6.195156      2.026656
  C      -4.299600     -7.177327      1.551150
  C      -5.447317     -7.176579      2.548496
  N      -5.846254     -5.777891      2.800635
  Mo     -4.386724     -4.337483      3.153124
  N      -2.841544     -4.963095      4.354513
  C      -1.763745     -5.827647      3.885717
  C      -2.391181     -6.880020      3.003822
  H      -1.267111     -6.317067      4.735244
  H      -1.005907     -5.240766      3.335533
  H      -3.004748     -7.548888      3.620336
  H      -1.624153     -7.484533      2.494716
  H      -6.298745     -7.733215      2.132869
  H      -5.141379     -7.661096      3.493649
  H      -4.727857     -6.863285      0.602691
  H      -3.835019     -8.165206      1.417467
  H      -2.363020     -3.549580     -0.082176
  H      -4.155956     -4.069052      0.036177
  H      -1.407102     -5.543536      1.257743
  H      -2.495465     -6.212684      0.008150
  C      -1.981863     -2.590847      2.263505
  C      -0.727221     -2.631499      1.620568
  C       0.277655     -1.729052      1.947293
  C       0.062148     -0.753981      2.930412
  C      -1.172169     -0.671938      3.558778
  C      -2.214811     -1.562749      3.234984
  C      -3.525537     -1.469419      3.835067
  O      -4.244309     -2.548896      3.965766
  C      -4.157558     -0.248913      4.287059
  F      -5.356005     -0.513113      4.885818
  S      -3.690116      1.303840      4.090723
  C      -7.144215     -5.512802      3.169225
  C      -7.913661     -6.508149      3.814906
  C      -9.203222     -6.257205      4.249134
  C      -9.792553     -5.001060      4.040620
  C      -9.086764     -4.014611      3.375315
  C      -7.770201     -4.230006      2.903433
  C      -7.064699     -3.223725      2.123780
  O      -5.792518     -3.252750      2.027776
  C      -7.698638     -2.161785      1.317559
  F      -9.051630     -2.203147      1.304023
  S      -6.908368     -1.025374      0.467618
  C      -2.591446     -4.270712      5.532268
  C      -1.264558     -4.019776      5.945077
  C      -0.984515     -3.239639      7.057641
  C      -2.020944     -2.686930      7.822273
  C      -3.333942     -2.958058      7.481693
  C      -3.660762     -3.765680      6.368409
  C      -5.025342     -4.154131      6.089558
  O      -5.385843     -4.559216      4.924962
  C      -6.099960     -4.226889      7.101017
  F      -7.283169     -4.509041      6.501678
  S      -6.049470     -4.082857      8.716445
  H      -0.513871     -3.402811      0.879634
  H       1.245396     -1.801693      1.449938
  H       0.862042     -0.069033      3.210437
  H      -1.335667      0.060296      4.345880
  H      -7.456916     -7.470704      4.039673
  H      -9.751325     -7.035317      4.781964
  H     -10.797732     -4.797257      4.408479
  H      -9.546781     -3.040789      3.234903
  H      -0.435629     -4.384353      5.342360
  H       0.054894     -3.030993      7.314346
  H      -1.798912     -2.042349      8.671905
  H      -4.140577     -2.519560      8.061970
  N      -4.578243     -4.686809      0.881618
  N      -4.753204     -4.995451     -0.515294
  H      -4.465344     -5.959084     -0.773790
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.918549017635
  N      -2.971818     -3.492441      1.942320
  C      -2.968522     -4.127157      0.637961
  C      -2.442245     -5.595537      0.928979
  N      -3.264481     -6.200559      2.029429
  C      -4.291766     -7.181474      1.562314
  C      -5.443276     -7.172161      2.554081
  N      -5.851167     -5.776254      2.795762
  Mo     -4.391752     -4.336811      3.141813
  N      -2.836377     -4.961124      4.353689
  C      -1.755931     -5.820933      3.885754
  C      -2.379859     -6.878460      3.009232
  H      -1.256868     -6.304506      4.737547
  H      -0.998246     -5.235175      3.333599
  H      -2.993006     -7.546884      3.626947
  H      -1.611708     -7.483367      2.501782
  H      -6.291630     -7.734717      2.139314
  H      -5.141963     -7.649705      3.504779
  H      -4.713109     -6.875473      0.606979
  H      -3.829622     -8.172248      1.440342
  H      -2.357586     -3.557933     -0.082778
  H      -4.173717     -4.055245     -0.003829
  H      -1.402071     -5.540741      1.276497
  H      -2.482152     -6.211845      0.018002
  C      -1.970068     -2.595418      2.265004
  C      -0.711460     -2.643608      1.629587
  C       0.294440     -1.743977      1.960201
  C       0.076112     -0.765970      2.940251
  C      -1.161543     -0.677218      3.560424
  C      -2.206843     -1.564254      3.232795
  C      -3.519655     -1.464836      3.825893
  O      -4.245559     -2.537545      3.958547
  C      -4.148007     -0.238324      4.276563
  F      -5.346042     -0.498511      4.875879
  S      -3.669713      1.310060      4.081693
  C      -7.148719     -5.514308      3.161967
  C      -7.915107     -6.516564      3.803050
  C      -9.204918     -6.273773      4.239996
  C      -9.797843     -5.017548      4.041282
  C      -9.095741     -4.025422      3.381441
  C      -7.778653     -4.231498      2.904345
  C      -7.082262     -3.212829      2.134002
  O      -5.813469     -3.224071      2.022280
  C      -7.731878     -2.143218      1.337668
  F      -9.085103     -2.203856      1.329761
  S      -6.960395     -0.990306      0.499660
  C      -2.592725     -4.269671      5.530791
  C      -1.265614     -4.019641      5.948533
  C      -0.987409     -3.238968      7.060336
  C      -2.024582     -2.682498      7.822774
  C      -3.336284     -2.952369      7.479635
  C      -3.662275     -3.761631      6.366190
  C      -5.024347     -4.147073      6.087030
  O      -5.391228     -4.550252      4.927306
  C      -6.102165     -4.222678      7.105636
  F      -7.284262     -4.494459      6.503460
  S      -6.044564     -4.086900      8.718823
  H      -0.498515     -3.418476      0.892059
  H       1.265223     -1.821198      1.468687
  H       0.877137     -0.083219      3.223951
  H      -1.327283      0.059160      4.343518
  H      -7.453909     -7.478809      4.020659
  H      -9.749521     -7.057921      4.768351
  H     -10.803135     -4.818063      4.412219
  H      -9.560104     -3.052408      3.249434
  H      -0.435721     -4.385895      5.347802
  H       0.052449     -3.031598      7.318140
  H      -1.803272     -2.036351      8.671851
  H      -4.143681     -2.511593      8.057626
  N      -4.589100     -4.671769      0.832113
  N      -4.790862     -5.001941     -0.573662
  H      -4.510254     -5.970997     -0.824702
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.936915086258
  N      -2.961736     -3.494678      1.936093
  C      -2.958139     -4.134775      0.646711
  C      -2.437124     -5.596277      0.938556
  N      -3.256080     -6.203748      2.031487
  C      -4.285788     -7.182421      1.571456
  C      -5.439670     -7.166707      2.558470
  N      -5.853334     -5.773344      2.790871
  Mo     -4.395538     -4.337093      3.130403
  N      -2.832545     -4.956314      4.353985
  C      -1.749234     -5.811237      3.885809
  C      -2.370359     -6.874034      3.014488
  H      -1.246966     -6.289258      4.739020
  H      -0.992456     -5.226191      3.331457
  H      -2.982424     -7.541630      3.634340
  H      -1.601948     -7.479402      2.507747
  H      -6.284882     -7.734612      2.143958
  H      -5.143155     -7.638949      3.513637
  H      -4.698182     -6.882369      0.609107
  H      -3.827633     -8.176581      1.460479
  H      -2.354627     -3.571866     -0.085246
  H      -4.191378     -4.041316     -0.040505
  H      -1.397777     -5.539515      1.289509
  H      -2.472864     -6.211987      0.026020
  C      -1.959895     -2.601623      2.265608
  C      -0.697704     -2.656555      1.637080
  C       0.308924     -1.759559      1.970939
  C       0.088226     -0.778941      2.948159
  C      -1.152179     -0.684143      3.561050
  C      -2.199720     -1.567753      3.229902
  C      -3.514322     -1.463320      3.817224
  O      -4.246761     -2.529749      3.951218
  C      -4.138118     -0.231553      4.267270
  F      -5.335732     -0.487510      4.867794
  S      -3.650496      1.313476      4.074101
  C      -7.150823     -5.515241      3.155007
  C      -7.915316     -6.524121      3.790346
  C      -9.205269     -6.288817      4.229429
  C      -9.801324     -5.032256      4.041092
  C      -9.102308     -4.034741      3.387498
  C      -7.784802     -4.232718      2.906160
  C      -7.096028     -3.203533      2.145607
  O      -5.830503     -3.198481      2.021186
  C      -7.760117     -2.127502      1.358507
  F      -9.112835     -2.205535      1.350750
  S      -7.003028     -0.959145      0.534087
  C      -2.594587     -4.266679      5.530006
  C      -1.267281     -4.017108      5.953113
  C      -0.991555     -3.236146      7.063974
  C      -2.029950     -2.676503      7.824163
  C      -3.340032     -2.945807      7.478599
  C      -3.664410     -3.756712      6.364801
  C      -5.023300     -4.140958      6.084778
  O      -5.394883     -4.542199      4.928660
  C      -6.102886     -4.221288      7.109802
  F      -7.284563     -4.483721      6.505972
  S      -6.038091     -4.096301      8.721807
  H      -0.485442     -3.434465      0.902701
  H       1.282164     -1.840789      1.484672
  H       0.890135     -0.098304      3.235005
  H      -1.319850      0.056037      4.340193
  H      -7.450920     -7.486357      4.000654
  H      -9.746903     -7.078752      4.752475
  H     -10.806538     -4.836959      4.414730
  H      -9.570168     -3.062360      3.263925
  H      -0.436102     -4.384078      5.354586
  H       0.048296     -3.029341      7.323023
  H      -1.809645     -2.028808      8.672429
  H      -4.148478     -2.503448      8.054076
  N      -4.597378     -4.655305      0.783623
  N      -4.828017     -5.008046     -0.622503
  H      -4.552947     -5.982940     -0.861762
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.952795386779
  N      -2.953464     -3.498823      1.929838
  C      -2.947964     -4.145343      0.654944
  C      -2.432533     -5.598853      0.944667
  N      -3.248830     -6.205994      2.032771
  C      -4.280693     -7.182038      1.578388
  C      -5.436020     -7.161424      2.561270
  N      -5.853152     -5.769936      2.785776
  Mo     -4.397935     -4.338219      3.119085
  N      -2.830238     -4.949063      4.355396
  C      -1.743912     -5.799389      3.886126
  C      -2.362471     -6.867942      3.020012
  H      -1.238094     -6.272132      4.740236
  H      -0.988590     -5.214802      3.329423
  H      -2.973153     -7.534144      3.642849
  H      -1.594206     -7.474075      2.513942
  H      -6.278083     -7.734199      2.146551
  H      -5.144039     -7.629729      3.519923
  H      -4.682510     -6.886510      0.609260
  H      -3.827470     -8.179815      1.477737
  H      -2.353741     -3.590728     -0.091021
  H      -4.208084     -4.026007     -0.074529
  H      -1.393050     -5.541257      1.296193
  H      -2.465905     -6.214786      0.031510
  C      -1.951546     -2.608529      2.264731
  C      -0.686518     -2.669195      1.641860
  C       0.320845     -1.774578      1.978305
  C       0.098404     -0.792132      2.953370
  C      -1.144236     -0.692328      3.560349
  C      -2.193673     -1.572737      3.226093
  C      -3.509617     -1.464386      3.809640
  O      -4.247968     -2.525364      3.944211
  C      -4.128083     -0.228575      4.260618
  F      -5.325177     -0.480470      4.863200
  S      -3.633028      1.314142      4.069405
  C      -7.151155     -5.515847      3.148572
  C      -7.914727     -6.530627      3.777374
  C      -9.204799     -6.301668      4.218422
  C      -9.803151     -5.044531      4.041002
  C      -9.106276     -4.042022      3.394019
  C      -7.788662     -4.233624      2.909092
  C      -7.105745     -3.195200      2.158589
  O      -5.843514     -3.176098      2.024584
  C      -7.782437     -2.113105      1.380631
  F      -9.133933     -2.206861      1.368327
  S      -7.035794     -0.929774      0.571784
  C      -2.597114     -4.261598      5.530618
  C      -1.269899     -4.012184      5.959224
  C      -0.997145     -3.230856      7.069269
  C      -2.037171     -2.668709      7.826817
  C      -3.345585     -2.938247      7.478633
  C      -3.667372     -3.750804      6.364445
  C      -5.022931     -4.135891      6.082553
  O      -5.397233     -4.535321      4.928525
  C      -6.103114     -4.222828      7.112452
  F      -7.284978     -4.477145      6.507590
  S      -6.031843     -4.110645      8.724186
  H      -0.475265     -3.449464      0.909978
  H       1.295917     -1.859009      1.496268
  H       0.901056     -0.113490      3.242928
  H      -1.313403      0.050935      4.336167
  H      -7.448564     -7.493394      3.980278
  H      -9.744192     -7.096994      4.735600
  H     -10.808063     -4.852985      4.417265
  H      -9.576393     -3.069793      3.278886
  H      -0.437132     -4.379149      5.363019
  H       0.042331     -3.023928      7.329883
  H      -1.818239     -2.019368      8.674113
  H      -4.155582     -2.494967      8.051249
  N      -4.602815     -4.637855      0.736266
  N      -4.864088     -5.013675     -0.662707
  H      -4.593555     -5.994879     -0.886663
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.967011076069
  N      -2.946849     -3.504166      1.923526
  C      -2.938186     -4.158221      0.661474
  C      -2.428007     -5.603642      0.947377
  N      -3.242478     -6.207852      2.033512
  C      -4.275950     -7.181261      1.583245
  C      -5.432189     -7.156890      2.562408
  N      -5.851030     -5.766527      2.780511
  Mo     -4.398726     -4.339893      3.108128
  N      -2.829355     -4.940062      4.357758
  C      -1.740109     -5.786353      3.886975
  C      -2.356195     -6.860958      3.026151
  H      -1.230798     -6.254209      4.741714
  H      -0.986521     -5.202149      3.327803
  H      -2.965597     -7.525113      3.652530
  H      -1.588171     -7.468290      2.521281
  H      -6.271282     -7.733910      2.147165
  H      -5.144239     -7.622376      3.523690
  H      -4.666236     -6.889127      0.607770
  H      -3.827958     -8.182598      1.492079
  H      -2.354809     -3.613350     -0.100249
  H      -4.223681     -4.007907     -0.105834
  H      -1.387548     -5.546585      1.297237
  H      -2.460786     -6.220724      0.034620
  C      -1.944753     -2.615501      2.262151
  C      -0.677797     -2.680822      1.643442
  C       0.330463     -1.788310      1.981861
  C       0.107078     -0.804929      2.955661
  C      -1.137255     -0.701231      3.558301
  C      -2.188351     -1.578640      3.221385
  C      -3.505072     -1.467308      3.803263
  O      -4.248713     -2.523688      3.937739
  C      -4.117765     -0.228725      4.256866
  F      -5.314049     -0.477055      4.862483
  S      -3.617133      1.312564      4.067918
  C      -7.150082     -5.516413      3.142846
  C      -7.913281     -6.536302      3.764621
  C      -9.203547     -6.312554      4.207623
  C      -9.803344     -5.054728      4.041390
  C      -9.107662     -4.047568      3.401051
  C      -7.790336     -4.234467      2.913062
  C      -7.111536     -3.187617      2.172548
  O      -5.852495     -3.157065      2.032007
  C      -7.798647     -2.099427      1.403835
  F      -9.148363     -2.207453      1.383490
  S      -7.059312     -0.901144      0.612750
  C      -2.600282     -4.254775      5.532706
  C      -1.273627     -4.005337      5.966739
  C      -1.004406     -3.223323      7.076253
  C      -2.046499     -2.659300      7.830563
  C      -3.353300     -2.929875      7.479405
  C      -3.671351     -3.744118      6.364897
  C      -5.023652     -4.131941      6.080032
  O      -5.398525     -4.529627      4.926810
  C      -6.103607     -4.226916      7.112987
  F      -7.286137     -4.474268      6.507549
  S      -6.026766     -4.128747      8.724987
  H      -0.467869     -3.462694      0.913222
  H       1.306750     -1.875124      1.502827
  H       0.910436     -0.128168      3.247532
  H      -1.307364      0.044261      4.331682
  H      -7.446599     -7.500139      3.960103
  H      -9.741389     -7.112871      4.718596
  H     -10.807802     -4.866468      4.420250
  H      -9.578841     -3.074983      3.294167
  H      -0.438966     -4.371802      5.373000
  H       0.034384     -3.015644      7.338890
  H      -1.829431     -2.008126      8.676797
  H      -4.165426     -2.486241      8.048760
  N      -4.605688     -4.619363      0.690854
  N      -4.899578     -5.018595     -0.694631
  H      -4.633114     -6.006227     -0.900776
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.980135864389
  N      -2.941688     -3.510072      1.917261
  C      -2.928864     -4.172521      0.666009
  C      -2.423261     -5.610421      0.947447
  N      -3.236898     -6.209514      2.033982
  C      -4.271324     -7.180643      1.586340
  C      -5.428266     -7.153376      2.562059
  N      -5.847506     -5.763489      2.775154
  Mo     -4.397923     -4.341727      3.097887
  N      -2.829777     -4.930024      4.360800
  C      -1.737858     -5.772923      3.888524
  C      -2.351533     -6.853573      3.033002
  H      -1.225370     -6.236381      4.743774
  H      -0.986052     -5.189133      3.326860
  H      -2.960089     -7.515081      3.663095
  H      -1.583627     -7.462551      2.530130
  H      -6.264701     -7.733952      2.146125
  H      -5.143751     -7.616892      3.525289
  H      -4.649961     -6.891141      0.605055
  H      -3.828326     -8.185248      1.503700
  H      -2.357315     -3.638079     -0.111968
  H      -4.237676     -3.985679     -0.134192
  H      -1.381284     -5.555278      1.294213
  H      -2.456933     -6.229439      0.035969
  C      -1.939241     -2.622186      2.257905
  C      -0.671293     -2.691178      1.641715
  C       0.338108     -1.800566      1.981434
  C       0.114750     -0.817077      2.954916
  C      -1.130655     -0.710459      3.554899
  C      -2.183375     -1.584999      3.215914
  C      -3.500194     -1.471374      3.798228
  O      -4.248634     -2.523913      3.932094
  C      -4.106835     -0.231186      4.256152
  F      -5.301937     -0.476646      4.865741
  S      -3.602270      1.309370      4.069701
  C      -7.148009     -5.517250      3.137873
  C      -7.911033     -6.541504      3.752459
  C      -9.201604     -6.321955      4.197472
  C      -9.802106     -5.063438      4.042376
  C      -9.106835     -4.051944      3.408458
  C      -7.790186     -4.235569      2.917831
  C      -7.113927     -3.180877      2.187035
  O      -5.857779     -3.141485      2.042734
  C      -7.809167     -2.086415      1.427687
  F      -9.156722     -2.207593      1.396635
  S      -7.074790     -0.873176      0.656374
  C      -2.604139     -4.246677      5.536007
  C      -1.278540     -3.997092      5.975204
  C      -1.013378     -3.213961      7.084463
  C      -2.057909     -2.648592      7.834905
  C      -3.363211     -2.920885      7.480464
  C      -3.676507     -3.736887      6.365809
  C      -5.025745     -4.129021      6.077056
  O      -5.399164     -4.524981      4.923657
  C      -6.104910     -4.233011      7.111357
  F      -7.288394     -4.474475      6.505620
  S      -6.023382     -4.149396      8.723880
  H      -0.463029     -3.473942      0.912287
  H       1.314982     -1.889071      1.504052
  H       0.918892     -0.142122      3.248622
  H      -1.300991      0.036454      4.326772
  H      -7.444821     -7.506826      3.940630
  H      -9.738454     -7.126860      4.702129
  H     -10.806013     -4.878023      4.423801
  H      -9.578100     -3.078598      3.309477
  H      -0.441733     -4.362760      5.384085
  H       0.024483     -3.005016      7.349556
  H      -1.843194     -1.995364      8.680017
  H      -4.177922     -2.477310      8.046233
  N      -4.606196     -4.599653      0.647999
  N      -4.934317     -5.022276     -0.718933
  H      -4.671891     -6.016057     -0.905932
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7298.992573944690
  N      -2.937824     -3.516111      1.911220
  C      -2.920083     -4.187405      0.668705
  C      -2.418213     -5.618729      0.945759
  N      -3.232048     -6.211085      2.034377
  C      -4.266754     -7.180570      1.588134
  C      -5.424399     -7.151000      2.560623
  N      -5.843168     -5.761112      2.769826
  Mo     -4.395784     -4.343344      3.088757
  N      -2.831379     -4.919597      4.364189
  C      -1.737063     -5.759728      3.890789
  C      -2.348422     -6.846203      3.040448
  H      -1.221844     -6.219297      4.746523
  H      -0.986922     -5.176428      3.326723
  H      -2.956743     -7.504595      3.674112
  H      -1.580389     -7.457221      2.540431
  H      -6.258526     -7.734513      2.143966
  H      -5.142712     -7.613115      3.525308
  H      -4.634423     -6.893368      0.601698
  H      -3.828120     -8.187982      1.513028
  H      -2.360663     -3.663224     -0.124820
  H      -4.249460     -3.958366     -0.159543
  H      -1.374524     -5.566605      1.288779
  H      -2.453764     -6.240230      0.036166
  C      -1.934820     -2.628519      2.252256
  C      -0.666695     -2.700305      1.636940
  C       0.344058     -1.811443      1.977217
  C       0.121735     -0.828495      2.951258
  C      -1.124050     -0.719756      3.550237
  C      -2.178544     -1.591545      3.209940
  C      -3.494673     -1.476057      3.794687
  O      -4.247623     -2.525320      3.927597
  C      -4.094996     -0.235204      4.258545
  F      -5.288479     -0.478492      4.873015
  S      -3.587766      1.305110      4.074761
  C      -7.145383     -5.518639      3.133610
  C      -7.908231     -6.546551      3.741212
  C      -9.199222     -6.330314      4.188266
  C      -9.799831     -5.071190      4.043847
  C      -9.104387     -4.055722      3.415891
  C      -7.788726     -4.237235      2.923002
  C      -7.113647     -3.175245      2.201500
  O      -5.859917     -3.129428      2.055874
  C      -7.814772     -2.074394      1.451551
  F      -9.159964     -2.207837      1.407855
  S      -7.083745     -0.846275      0.701657
  C      -2.608702     -4.237761      5.540122
  C      -1.284573     -3.987875      5.984046
  C      -1.023834     -3.203186      7.093242
  C      -2.071050     -2.636927      7.839295
  C      -3.375001     -2.911475      7.481400
  C      -3.682820     -3.729316      6.366848
  C      -5.029269     -4.126937      6.073636
  O      -5.399621     -4.521195      4.919336
  C      -6.107180     -4.240450      7.107956
  F      -7.291798     -4.477034      6.502139
  S      -6.021597     -4.171244      8.721089
  H      -0.460389     -3.483346      0.907519
  H       1.320914     -1.901085      1.500138
  H       0.926804     -0.155273      3.246232
  H      -1.293816      0.027918      4.321419
  H      -7.443208     -7.513611      3.922410
  H      -9.735508     -7.139363      4.686755
  H     -10.803138     -4.888181      4.427736
  H      -9.575036     -3.081352      3.324262
  H      -0.445461     -4.352597      5.395658
  H       0.012929     -2.992591      7.361085
  H      -1.859099     -1.981458      8.683258
  H      -4.192562     -2.468242      8.043425
  N      -4.604461     -4.578607      0.607780
  N      -4.967555     -5.023901     -0.736817
  H      -4.709366     -6.023190     -0.904524
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.004564943353
  N      -2.935119     -3.521994      1.905533
  C      -2.912030     -4.202227      0.669818
  C      -2.413003     -5.628028      0.943043
  N      -3.227937     -6.212604      2.034903
  C      -4.262287     -7.181204      1.589169
  C      -5.420754     -7.149735      2.558604
  N      -5.838537     -5.759537      2.764707
  Mo     -4.392660     -4.344452      3.081126
  N      -2.833988     -4.909290      4.367706
  C      -1.737533     -5.747217      3.893754
  C      -2.346711     -6.839154      3.048347
  H      -1.220031     -6.203384      4.749970
  H      -0.988877     -5.164457      3.327462
  H      -2.955433     -7.494109      3.685254
  H      -1.578272     -7.452521      2.551955
  H      -6.252897     -7.735667      2.141246
  H      -5.141371     -7.610809      3.524411
  H      -4.620240     -6.896232      0.598317
  H      -3.827153     -8.190879      1.520604
  H      -2.364469     -3.687448     -0.137738
  H      -4.258668     -3.925673     -0.181964
  H      -1.367655     -5.579629      1.282173
  H      -2.450977     -6.252356      0.035728
  C      -1.931377     -2.634508      2.245555
  C      -0.663706     -2.708289      1.629578
  C       0.348536     -1.821100      1.969662
  C       0.128228     -0.839131      2.945045
  C      -1.117194     -0.728889      3.544533
  C      -2.173755     -1.598059      3.203778
  C      -3.488321     -1.480932      3.792704
  O      -4.245677     -2.527301      3.924459
  C      -4.082073     -0.240100      4.263909
  F      -5.273462     -0.481881      4.884092
  S      -3.573115      1.300287      4.082965
  C      -7.142622     -5.520732      3.129981
  C      -7.905192     -6.551694      3.731059
  C      -9.196719     -6.338056      4.180066
  C      -9.797028     -5.078459      4.045494
  C      -9.101037     -4.059391      3.422900
  C      -7.786548     -4.239643      2.928149
  C      -7.111523     -3.170976      2.215421
  O      -5.859557     -3.120899      2.070629
  C      -7.816335     -2.063824      1.474686
  F      -9.159103     -2.208767      1.416770
  S      -7.087542     -0.821059      0.747399
  C      -2.613870     -4.228449      5.544686
  C      -1.291474     -3.978123      5.992781
  C      -1.035294     -3.191501      7.101994
  C      -2.085304     -2.624677      7.843320
  C      -3.388074     -2.901818      7.481979
  C      -3.690073     -3.721586      6.367820
  C      -5.034033     -4.125423      6.069967
  O      -5.400223     -4.518057      4.914249
  C      -6.110307     -4.248526      7.103387
  F      -7.296157     -4.481148      6.497667
  S      -6.021090     -4.193206      8.717138
  H      -0.459590     -3.491087      0.899487
  H       1.324824     -1.911464      1.491648
  H       0.934412     -0.167587      3.240670
  H      -1.285576      0.019058      4.315682
  H      -7.441809     -7.520587      3.905838
  H      -9.732743     -7.150797      4.672720
  H     -10.799753     -4.897467      4.431640
  H      -9.570666     -3.083886      3.337889
  H      -0.450015     -4.341886      5.407161
  H       0.000287     -2.979034      7.372711
  H      -1.876395     -1.966829      8.686122
  H      -4.208536     -2.459062      8.040278
  N      -4.600668     -4.556330      0.569986
  N      -4.998546     -5.022809     -0.749569
  H      -4.744904     -6.026670     -0.898848
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.016212033921
  N      -2.933426     -3.527505      1.900193
  C      -2.904946     -4.216551      0.669536
  C      -2.407957     -5.637854      0.939784
  N      -3.224576     -6.214087      2.035721
  C      -4.258000     -7.182543      1.589923
  C      -5.417442     -7.149475      2.556452
  N      -5.833990     -5.758798      2.759981
  Mo     -4.388862     -4.344872      3.075285
  N      -2.837345     -4.899467      4.371261
  C      -1.738997     -5.735712      3.897361
  C      -2.346184     -6.832649      3.056544
  H      -1.219570     -6.188930      4.754027
  H      -0.991672     -5.153462      3.329041
  H      -2.955882     -7.483981      3.696279
  H      -1.577092     -7.448584      2.564388
  H      -6.247887     -7.737371      2.138400
  H      -5.139962     -7.609761      3.523159
  H      -4.607820     -6.899762      0.595422
  H      -3.825369     -8.193895      1.526879
  H      -2.368555     -3.709873     -0.150129
  H      -4.265236     -3.887881     -0.201464
  H      -1.361103     -5.593531      1.275094
  H      -2.448718     -6.265215      0.034995
  C      -1.928824     -2.640089      2.238073
  C      -0.662094     -2.715081      1.620038
  C       0.351731     -1.829576      1.959246
  C       0.134380     -0.848909      2.936698
  C      -1.109921     -0.737661      3.538041
  C      -2.168924     -1.604347      3.197681
  C      -3.480995     -1.485691      3.792262
  O      -4.242772     -2.529370      3.922784
  C      -4.067954     -0.245325      4.272059
  F      -5.256721     -0.486225      4.898683
  S      -3.557936      1.295291      4.094125
  C      -7.140021     -5.523569      3.126907
  C      -7.902190     -6.557096      3.722096
  C      -9.194375     -6.345531      4.172783
  C      -9.794183     -5.085618      4.046892
  C      -9.097463     -4.063326      3.428991
  C      -7.784180     -4.242865      2.932866
  C      -7.108324     -3.168250      2.228339
  O      -5.857329     -3.115818      2.086338
  C      -7.814656     -2.055139      1.496424
  F      -9.155039     -2.210879      1.422887
  S      -7.087339     -0.798033      0.792591
  C      -2.619432     -4.219112      5.549470
  C      -1.298886     -3.968239      6.001184
  C      -1.047234     -3.179410      7.110402
  C      -2.100062     -2.612198      7.846813
  C      -3.401801     -2.892078      7.482150
  C      -3.697955     -3.713858      6.368649
  C      -5.039719     -4.124195      6.066273
  O      -5.401124     -4.515343      4.908796
  C      -6.114121     -4.256578      7.098210
  F      -7.301236     -4.485915      6.492690
  S      -6.021591     -4.214444      8.712542
  H      -0.460381     -3.497162      0.888657
  H       1.326958     -1.920341      1.479185
  H       0.941905     -0.179032      3.232379
  H      -1.276132      0.010156      4.309729
  H      -7.440647     -7.527776      3.891204
  H      -9.730345     -7.161519      4.660055
  H     -10.796427     -4.906327      4.434935
  H      -9.565951     -3.086713      3.349666
  H      -0.455118     -4.331147      5.418330
  H      -0.012851     -2.965011      7.384015
  H      -1.894361     -1.951888      8.688459
  H      -4.225068     -2.449798      8.036852
  N      -4.595032     -4.533126      0.534463
  N      -5.026840     -5.018818     -0.758128
  H      -4.778134     -6.026224     -0.890551
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.027528699715
  N      -2.932590     -3.532478      1.895162
  C      -2.899023     -4.230050      0.668101
  C      -2.403466     -5.647786      0.936381
  N      -3.222001     -6.215537      2.036908
  C      -4.253990     -7.184513      1.590773
  C      -5.414537     -7.150076      2.554544
  N      -5.829804     -5.758863      2.755781
  Mo     -4.384701     -4.344513      3.071399
  N      -2.841148     -4.890446      4.374844
  C      -1.741172     -5.725490      3.901485
  C      -2.346640     -6.826858      3.064824
  H      -1.220047     -6.176188      4.758498
  H      -0.995095     -5.143632      3.331308
  H      -2.957808     -7.474513      3.706919
  H      -1.576719     -7.445491      2.577313
  H      -6.243547     -7.739515      2.135788
  H      -5.138670     -7.609769      3.522003
  H      -4.597459     -6.903821      0.593396
  H      -3.822805     -8.196948      1.532199
  H      -2.372716     -3.729847     -0.161503
  H      -4.269222     -3.845541     -0.217954
  H      -1.355301     -5.607617      1.268065
  H      -2.447346     -6.278232      0.034217
  C      -1.927074     -2.645162      2.230068
  C      -0.661687     -2.720596      1.608725
  C       0.353803     -1.836849      1.946451
  C       0.140287     -0.857753      2.926634
  C      -1.102174     -0.745933      3.531008
  C      -2.164005     -1.610263      3.191848
  C      -3.472669     -1.490142      3.793330
  O      -4.238958     -2.531128      3.922622
  C      -4.052612     -0.250452      4.282826
  F      -5.238189     -0.491017      4.916494
  S      -3.541920      1.290384      4.108006
  C      -7.137758     -5.527120      3.124309
  C      -7.899383     -6.562815      3.714459
  C      -9.192331     -6.352969      4.166408
  C      -9.791657     -5.092920      4.047712
  C      -9.094234     -4.067811      3.433723
  C      -7.782045     -4.246911      2.936768
  C      -7.104748     -3.167191      2.239794
  O      -5.853897     -3.113972      2.102317
  C      -7.810548     -2.048699      1.516126
  F      -9.148610     -2.214620      1.425636
  S      -7.084289     -0.777569      0.836314
  C      -2.625136     -4.210119      5.554329
  C      -1.306449     -3.958621      6.009179
  C      -1.059159     -3.167407      7.118320
  C      -2.114767     -2.599841      7.849743
  C      -3.415596     -2.882424      7.481923
  C      -3.706129     -3.706300      6.369297
  C      -5.046005     -4.122980      6.062728
  O      -5.402470     -4.512837      4.903310
  C      -6.118481     -4.263984      7.092905
  F      -7.306837     -4.490408      6.487621
  S      -6.022872     -4.234222      8.707747
  H      -0.462611     -3.501518      0.875472
  H       1.327524     -1.927740      1.463353
  H       0.949399     -0.189574      3.221815
  H      -1.265503      0.001391      4.303748
  H      -7.439634     -7.535098      3.878831
  H      -9.728353     -7.171758      4.648899
  H     -10.793585     -4.915082      4.437184
  H      -9.561714     -3.090242      3.358946
  H      -0.460464     -4.320881      5.429075
  H      -0.025942     -2.951165      7.394793
  H      -1.912345     -1.937041      8.690249
  H      -4.241467     -2.440505      8.033213
  N      -4.587664     -4.509312      0.501055
  N      -5.051955     -5.012011     -0.763388
  H      -4.808581     -6.022043     -0.881010
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.038478671804
  N      -2.932446     -3.536812      1.890446
  C      -2.894393     -4.242493      0.665869
  C      -2.399908     -5.657407      0.933226
  N      -3.220264     -6.216949      2.038459
  C      -4.250376     -7.187019      1.592009
  C      -5.412071     -7.151366      2.553226
  N      -5.826148     -5.759631      2.752183
  Mo     -4.380529     -4.343362      3.069499
  N      -2.845091     -4.882525      4.378491
  C      -1.743788     -5.716787      3.905939
  C      -2.347903     -6.821904      3.072916
  H      -1.221037     -6.165384      4.763107
  H      -0.998972     -5.135143      3.334022
  H      -2.960925     -7.465962      3.716878
  H      -1.577083     -7.443259      2.590206
  H      -6.239910     -7.741963      2.133786
  H      -5.137622     -7.610599      3.521351
  H      -4.589355     -6.908272      0.592484
  H      -3.819600     -8.199968      1.536867
  H      -2.376672     -3.746930     -0.171328
  H      -4.270821     -3.799393     -0.231357
  H      -1.350655     -5.621201      1.261610
  H      -2.447182     -6.290827      0.033640
  C      -1.926013     -2.649663      2.221870
  C      -0.662318     -2.724845      1.596160
  C       0.354921     -1.842948      1.931869
  C       0.145997     -0.865645      2.915303
  C      -1.094017     -0.753623      3.523676
  C      -2.158993     -1.615721      3.186453
  C      -3.463477     -1.494171      3.795811
  O      -4.234430     -2.532245      3.923936
  C      -4.036173     -0.255146      4.295901
  F      -5.217995     -0.495801      4.937066
  S      -3.524908      1.285762      4.124194
  C      -7.135906     -5.531292      3.122098
  C      -7.896822     -6.568803      3.708300
  C      -9.190604     -6.360484      4.161000
  C      -9.789705     -5.100520      4.047726
  C      -9.091803     -4.073054      3.436722
  C      -7.780468     -4.251763      2.939508
  C      -7.101414     -3.167863      2.249349
  O      -5.850002     -3.114967      2.117823
  C      -7.804988     -2.044763      1.533223
  F      -9.140742     -2.220402      1.424584
  S      -7.079789     -0.759872      0.877760
  C      -2.630724     -4.201860      5.559166
  C      -1.313804     -3.949679      6.016746
  C      -1.070591     -3.155989      7.125658
  C      -2.128873     -2.587964      7.852121
  C      -3.428880     -2.873054      7.481337
  C      -3.714241     -3.699106      6.369753
  C      -5.052568     -4.121527      6.059474
  O      -5.404427     -4.510333      4.898096
  C      -6.123196     -4.270151      7.087923
  F      -7.312769     -4.493696      6.482913
  S      -6.024608     -4.251833      8.703177
  H      -0.466143     -3.504242      0.860546
  H       1.326753     -1.933741      1.444909
  H       0.956920     -0.199199      3.209478
  H      -1.253893     -0.007095      4.297878
  H      -7.438571     -7.542365      3.869052
  H      -9.726658     -7.181612      4.639485
  H     -10.791518     -4.923957      4.438090
  H      -9.558635     -3.094788      3.365143
  H      -0.465758     -4.311599      5.439354
  H      -0.038468     -2.938125      7.404907
  H      -1.929687     -1.922695      8.691501
  H      -4.257087     -2.431282      8.029419
  N      -4.578603     -4.485112      0.469462
  N      -5.073318     -5.002516     -0.766472
  H      -4.835558     -6.014455     -0.871615
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.049004608052
  N      -2.932882     -3.540454      1.886069
  C      -2.891201     -4.253789      0.663152
  C      -2.397577     -5.666364      0.930590
  N      -3.219386     -6.218301      2.040319
  C      -4.247256     -7.189938      1.593815
  C      -5.410013     -7.153133      2.552804
  N      -5.823061     -5.760922      2.749237
  Mo     -4.376673     -4.341456      3.069500
  N      -2.848893     -4.875881      4.382285
  C      -1.746601     -5.709690      3.910526
  C      -2.349794     -6.817796      3.080568
  H      -1.222137     -6.156578      4.767573
  H      -1.003146     -5.128049      3.336912
  H      -2.964901     -7.458454      3.725935
  H      -1.578108     -7.441801      2.602542
  H      -6.236951     -7.744558      2.132763
  H      -5.136866     -7.611973      3.521553
  H      -4.583488     -6.912992      0.592761
  H      -3.815987     -8.202907      1.541160
  H      -2.380241     -3.761068     -0.179284
  H      -4.270525     -3.750448     -0.241702
  H      -1.347451     -5.633612      1.256031
  H      -2.448420     -6.302560      0.033449
  C      -1.925549     -2.653537      2.213787
  C      -0.663854     -2.727907      1.582873
  C       0.355238     -1.847955      1.916146
  C       0.151499     -0.872634      2.903186
  C      -1.085625     -0.760702      3.516281
  C      -2.153952     -1.620664      3.181608
  C      -3.453690     -1.497694      3.799523
  O      -4.229483     -2.532489      3.926573
  C      -4.018875     -0.259189      4.310859
  F      -5.196421     -0.500215      4.959849
  S      -3.506890      1.281570      4.142209
  C      -7.134475     -5.535925      3.120209
  C      -7.894487     -6.574910      3.703715
  C      -9.189177     -6.368074      4.156567
  C      -9.788530     -5.108483      4.046723
  C      -9.090514     -4.079167      3.437670
  C      -7.779692     -4.257378      2.940837
  C      -7.098807     -3.170231      2.256680
  O      -5.846359     -3.118275      2.132206
  C      -7.798974     -2.043399      1.547228
  F      -9.132306     -2.228463      1.419352
  S      -7.075170     -0.744973      0.916264
  C      -2.635927     -4.194630      5.563963
  C      -1.320615     -3.941780      6.023933
  C      -1.081066     -3.145619      7.132434
  C      -2.141833     -2.576908      7.854067
  C      -3.441094     -2.864155      7.480525
  C      -3.721907     -3.692429      6.370104
  C      -5.059073     -4.119620      6.056683
  O      -5.407070     -4.507627      4.893465
  C      -6.127997     -4.274616      7.083655
  F      -7.318796     -4.495027      6.478996
  S      -6.026407     -4.266838      8.699225
  H      -0.470856     -3.505501      0.844534
  H       1.324874     -1.938486      1.424710
  H       0.964414     -0.207967      3.195942
  H      -1.241639     -0.015217      4.292253
  H      -7.437233     -7.549309      3.862109
  H      -9.725134     -7.191081      4.631954
  H     -10.790464     -4.933105      4.437370
  H      -9.557213     -3.100551      3.367752
  H      -0.470731     -4.303755      5.449180
  H      -0.049935     -2.926474      7.414336
  H      -1.945707     -1.909249      8.692328
  H      -4.271325     -2.422249      8.025604
  N      -4.567974     -4.460727      0.439316
  N      -5.090516     -4.990651     -0.768537
  H      -4.858432     -6.003972     -0.863440
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.059050706957
  N      -2.933857     -3.543381      1.882043
  C      -2.889574     -4.263954      0.660108
  C      -2.396639     -5.674430      0.928535
  N      -3.219337     -6.219561      2.042395
  C      -4.244720     -7.193136      1.596276
  C      -5.408301     -7.155174      2.553515
  N      -5.820473     -5.762517      2.746992
  Mo     -4.373356     -4.338869      3.071240
  N      -2.852335     -4.870535      4.386308
  C      -1.749404     -5.704119      3.915066
  C      -2.352120     -6.814437      3.087586
  H      -1.223016     -6.149658      4.771653
  H      -1.007493     -5.122254      3.339724
  H      -2.969378     -7.451972      3.733985
  H      -1.579702     -7.440952      2.613889
  H      -6.234613     -7.747158      2.133043
  H      -5.136364     -7.613619      3.522868
  H      -4.579709     -6.917863      0.594186
  H      -3.812276     -8.205740      1.545301
  H      -2.383330     -3.772549     -0.185374
  H      -4.268999     -3.699860     -0.249165
  H      -1.345813     -5.644320      1.251293
  H      -2.451117     -6.313216      0.033701
  C      -1.925643     -2.656738      2.206011
  C      -0.666227     -2.729873      1.569262
  C       0.354850     -1.851967      1.899824
  C       0.156739     -0.878816      2.890702
  C      -1.077205     -0.767186      3.509033
  C      -2.148981     -1.625057      3.177357
  C      -3.443625     -1.500670      3.804258
  O      -4.224416     -2.531793      3.930302
  C      -4.001006     -0.262533      4.327305
  F      -5.173813     -0.504130      4.984396
  S      -3.488040      1.277877      4.161713
  C      -7.133441     -5.540825      3.118641
  C      -7.892341     -6.580914      3.700762
  C      -9.188048     -6.375610      4.153076
  C      -9.788290     -5.116757      4.044538
  C      -9.090565     -4.086117      3.436348
  C      -7.779854     -4.263676      2.940649
  C      -7.097207     -3.174166      2.261616
  O      -5.843500     -3.123371      2.145024
  C      -7.793350     -2.044500      1.557784
  F      -9.123987     -2.238875      1.409722
  S      -7.071477     -0.732775      0.951322
  C      -2.640518     -4.188585      5.568775
  C      -1.326614     -3.935175      6.030850
  C      -1.090230     -3.136637      7.138777
  C      -2.153225     -2.566940      7.855785
  C      -3.451822     -2.855889      7.479698
  C      -3.728795     -3.686366      6.370513
  C      -5.065218     -4.117132      6.054531
  O      -5.410326     -4.504563      4.889684
  C      -6.132581     -4.277151      7.080370
  F      -7.324673     -4.493955      6.476187
  S      -6.027920     -4.279127      8.696172
  H      -0.476663     -3.505455      0.827943
  H       1.322058     -1.942125      1.403498
  H       0.971785     -0.215996      3.181757
  H      -1.229075     -0.022964      4.287015
  H      -7.435466     -7.555641      3.858158
  H      -9.723717     -7.200041      4.626341
  H     -10.790610     -4.942547      4.434783
  H      -9.557711     -3.107544      3.366397
  H      -0.475168     -4.297645      5.458622
  H      -0.059977     -2.916633      7.423193
  H      -1.959868     -1.897025      8.692937
  H      -4.283758     -2.413545      8.021968
  N      -4.555972     -4.436342      0.410284
  N      -5.103278     -4.976947     -0.770594
  H      -4.876608     -5.991247     -0.857095
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.068576820098
  N      -2.935374     -3.545610      1.878395
  C      -2.889539     -4.273005      0.656798
  C      -2.397142     -5.681485      0.926969
  N      -3.220081     -6.220698      2.044565
  C      -4.242915     -7.196471      1.599396
  C      -5.406896     -7.157303      2.555537
  N      -5.818282     -5.764210      2.745507
  Mo     -4.370686     -4.335711      3.074493
  N      -2.855304     -4.866420      4.390592
  C      -1.752081     -5.699894      3.919384
  C      -2.354743     -6.811696      3.093820
  H      -1.223475     -6.144418      4.775136
  H      -1.011945     -5.117562      3.342249
  H      -2.974064     -7.446424      3.740999
  H      -1.581801     -7.440547      2.623922
  H      -6.232875     -7.749646      2.134923
  H      -5.136025     -7.615287      3.525471
  H      -4.577975     -6.922777      0.596689
  H      -3.808870     -8.208458      1.549437
  H      -2.385774     -3.781757     -0.189740
  H      -4.266817     -3.648658     -0.254051
  H      -1.345743     -5.653016      1.247189
  H      -2.455193     -6.322719      0.034325
  C      -1.926293     -2.659269      2.198664
  C      -0.669406     -2.730852      1.555614
  C       0.353785     -1.855076      1.883321
  C       0.161617     -0.884288      2.878185
  C      -1.068979     -0.773114      3.502102
  C      -2.144211     -1.628905      3.173713
  C      -3.433590     -1.503113      3.809816
  O      -4.219493     -2.530253      3.934837
  C      -3.982885     -0.265292      4.344902
  F      -5.150564     -0.507647      5.010344
  S      -3.468692      1.274646      4.182490
  C      -7.132762     -5.545784      3.117486
  C      -7.890309     -6.586554      3.699568
  C      -9.187171     -6.382853      4.150634
  C      -9.789022     -5.125166      4.041206
  C      -9.091989     -4.093744      3.432727
  C      -7.780987     -4.270533      2.938987
  C      -7.096702     -3.179489      2.264099
  O      -5.841707     -3.129802      2.156000
  C      -7.788703     -2.047876      1.564609
  F      -9.116212     -2.251628      1.395593
  S      -7.069374     -0.723182      0.982456
  C      -2.644367     -4.183784      5.573654
  C      -1.331660     -3.930012      6.037578
  C      -1.097902     -3.129253      7.144816
  C      -2.162819     -2.558251      7.857469
  C      -3.460848     -2.848394      7.479061
  C      -3.734705     -3.680993      6.371151
  C      -5.070802     -4.114070      6.053163
  O      -5.414037     -4.501079      4.886926
  C      -6.136719     -4.277779      7.078193
  F      -7.330224     -4.490394      6.474648
  S      -6.028955     -4.288900      8.694161
  H      -0.483491     -3.504254      0.811135
  H       1.318402     -1.944784      1.381845
  H       0.978883     -0.223378      3.167371
  H      -1.216515     -0.030345      4.282277
  H      -7.433162     -7.561074      3.857398
  H      -9.722318     -7.208246      4.622819
  H     -10.792003     -4.952150      4.430340
  H      -9.560166     -3.115620      3.360950
  H      -0.478955     -4.293409      5.467719
  H      -0.068402     -2.908834      7.431592
  H      -1.971852     -1.886249      8.693533
  H      -4.294182     -2.405327      8.018714
  N      -4.542720     -4.412039      0.382067
  N      -5.111229     -4.961930     -0.773580
  H      -4.889308     -5.976863     -0.852995
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.077564467040
  N      -2.937468     -3.547196      1.875166
  C      -2.891010     -4.280921      0.653247
  C      -2.399061     -5.687481      0.925750
  N      -3.221598     -6.221688      2.046693
  C      -4.242005     -7.199802      1.603107
  C      -5.405792     -7.159383      2.558964
  N      -5.816427     -5.765841      2.744832
  Mo     -4.368694     -4.332107      3.078984
  N      -2.857797     -4.863420      4.395077
  C      -1.754608     -5.696799      3.923296
  C      -2.357584     -6.809449      3.099139
  H      -1.223451     -6.140625      4.777824
  H      -1.016508     -5.113730      3.344302
  H      -2.978751     -7.441701      3.746961
  H      -1.584368     -7.440440      2.632406
  H      -6.231744     -7.751962      2.138629
  H      -5.135713     -7.616776      3.529442
  H      -4.578332     -6.927612      0.600169
  H      -3.806145     -8.211029      1.553621
  H      -2.387271     -3.789064     -0.192514
  H      -4.264373     -3.597691     -0.256809
  H      -1.347179     -5.659586      1.243519
  H      -2.460465     -6.331062      0.035185
  C      -1.927525     -2.661170      2.191831
  C      -0.673360     -2.730954      1.542184
  C       0.352041     -1.857365      1.867016
  C       0.165989     -0.889112      2.865933
  C      -1.061186     -0.778514      3.495636
  C      -2.139802     -1.632236      3.170680
  C      -3.423897     -1.505075      3.815984
  O      -4.214953     -2.528080      3.939844
  C      -3.964909     -0.267672      4.363312
  F      -5.127175     -0.511006      5.037284
  S      -3.449351      1.271772      4.204342
  C      -7.132402     -5.550605      3.116898
  C      -7.888315     -6.591553      3.700354
  C      -9.186469     -6.389456      4.149521
  C      -9.790647     -5.133401      4.036978
  C      -9.094691     -4.101774      3.426956
  C      -7.783034     -4.277777      2.935998
  C      -7.097247     -3.186012      2.264134
  O      -5.841064     -3.137210      2.164942
  C      -7.785386     -2.053336      1.567503
  F      -9.109218     -2.266695      1.377111
  S      -7.069244     -0.716136      1.009200
  C      -2.647450     -4.180226      5.578591
  C      -1.335721     -3.926371      6.044113
  C      -1.104030     -3.123603      7.150601
  C      -2.170520     -2.551000      7.859249
  C      -3.468099     -2.841810      7.478774
  C      -3.739558     -3.676378      6.372128
  C      -5.075733     -4.110548      6.052649
  O      -5.418030     -4.497203      4.885254
  C      -6.140270     -4.276711      7.077168
  F      -7.335348     -4.484516      6.474460
  S      -6.029399     -4.296531      8.693243
  H      -0.491213     -3.502035      0.794430
  H       1.313963     -1.946562      1.360265
  H       0.985506     -0.230146      3.153181
  H      -1.204282     -0.037343      4.278120
  H      -7.430290     -7.565340      3.860107
  H      -9.720835     -7.215318      4.621767
  H     -10.794540     -4.961592      4.424330
  H      -9.564437     -3.124507      3.351517
  H      -0.482070     -4.291075      5.476426
  H      -0.075152     -2.903207      7.439560
  H      -1.981494     -1.877118      8.694264
  H      -4.302529     -2.397774      8.016033
  N      -4.528240     -4.387816      0.354382
  N      -5.113826     -4.946136     -0.778402
  H      -4.895517     -5.961359     -0.851480
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.086012618606
  N      -2.940177     -3.548204      1.872374
  C      -2.893850     -4.287659      0.649442
  C      -2.402365     -5.692412      0.924723
  N      -3.223888     -6.222486      2.048647
  C      -4.242132     -7.202969      1.607285
  C      -5.405014     -7.161299      2.563804
  N      -5.814905     -5.767290      2.745010
  Mo     -4.367363     -4.328186      3.084418
  N      -2.859889     -4.861371      4.399636
  C      -1.757016     -5.694583      3.926616
  C      -2.360608     -6.807562      3.103437
  H      -1.222963     -6.138007      4.779531
  H      -1.021232     -5.110472      3.345713
  H      -2.983293     -7.437684      3.751869
  H      -1.587375     -7.440482      2.639189
  H      -6.231250     -7.754071      2.144288
  H      -5.135291     -7.617928      3.534759
  H      -4.580819     -6.932173      0.604492
  H      -3.804395     -8.213370      1.557801
  H      -2.387443     -3.794833     -0.193820
  H      -4.261975     -3.547670     -0.257999
  H      -1.350074     -5.664051      1.240105
  H      -2.466759     -6.338274      0.036138
  C      -1.929358     -2.662494      2.185568
  C      -0.678028     -2.730269      1.529216
  C       0.349624     -1.858893      1.851280
  C       0.169711     -0.893318      2.854248
  C      -1.054058     -0.783401      3.489776
  C      -2.135914     -1.635085      3.168246
  C      -3.414835     -1.506624      3.822532
  O      -4.210997     -2.525525      3.944958
  C      -3.947507     -0.269896      4.382187
  F      -5.104203     -0.514484      5.064747
  S      -3.430570      1.269116      4.227063
  C      -7.132339     -5.555101      3.117056
  C      -7.886313     -6.595653      3.703355
  C      -9.185862     -6.395053      4.150079
  C      -9.793026     -5.141105      4.032220
  C      -9.098511     -4.109891      3.419319
  C      -7.785894     -4.285200      2.931897
  C      -7.098724     -3.193551      2.261789
  O      -5.841530     -3.145323      2.171724
  C      -7.783522     -2.060710      1.566345
  F      -9.103064     -2.284033      1.354517
  S      -7.071186     -0.711658      1.031051
  C      -2.649815     -4.177852      5.583512
  C      -1.338832     -3.924267      6.050376
  C      -1.108633     -3.119775      7.156119
  C      -2.176308     -2.545330      7.861213
  C      -3.473578     -2.836276      7.478972
  C      -3.743354     -3.672568      6.373512
  C      -5.079972     -4.106726      6.053020
  O      -5.422138     -4.493002      4.884676
  C      -6.143150     -4.274266      7.077299
  F      -7.339975     -4.476653      6.475649
  S      -6.029186     -4.302489      8.693416
  H      -0.499638     -3.498913      0.778134
  H       1.308818     -1.947526      1.339266
  H       0.991443     -0.236292      3.139586
  H      -1.192704     -0.043928      4.274625
  H      -7.426893     -7.568210      3.866537
  H      -9.719183     -7.220847      4.623613
  H     -10.798041     -4.970475      4.417205
  H      -9.570305     -3.133885      3.338417
  H      -0.484549     -4.290580      5.484610
  H      -0.080234     -2.899824      7.447050
  H      -1.988719     -1.869833      8.695261
  H      -4.308795     -2.391090      8.014132
  N      -4.512557     -4.363655      0.326990
  N      -5.110566     -4.930185     -0.785789
  H      -4.894257     -5.945329     -0.852668
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.093931740268
  N      -2.943521     -3.548699      1.869998
  C      -2.897902     -4.293152      0.645340
  C      -2.407026     -5.696272      0.923717
  N      -3.226952     -6.223022      2.050311
  C      -4.243390     -7.205799      1.611775
  C      -5.404593     -7.162972      2.569983
  N      -5.813758     -5.768486      2.746078
  Mo     -4.366638     -4.324080      3.090503
  N      -2.861674     -4.860061      4.404104
  C      -1.759345     -5.692961      3.929161
  C      -2.363786     -6.805883      3.106630
  H      -1.222051     -6.136254      4.780086
  H      -1.026175     -5.107472      3.346321
  H      -2.987563     -7.434232      3.755726
  H      -1.590777     -7.440501      2.644175
  H      -6.231422     -7.755963      2.151922
  H      -5.134616     -7.618643      3.541312
  H      -4.585404     -6.936190      0.609504
  H      -3.803800     -8.215355      1.561850
  H      -2.385935     -3.799383     -0.193783
  H      -4.259962     -3.499241     -0.258237
  H      -1.354383     -5.666484      1.236747
  H      -2.473941     -6.344399      0.037037
  C      -1.931795     -2.663282      2.179891
  C      -0.683317     -2.728883      1.516935
  C       0.346577     -1.859726      1.836469
  C       0.172683     -0.896942      2.843425
  C      -1.047784     -0.787798      3.484647
  C      -2.132679     -1.637487      3.166380
  C      -3.406645     -1.507837      3.829227
  O      -4.207766     -2.522841      3.949815
  C      -3.931091     -0.272180      4.401192
  F      -5.082198     -0.518356      5.092236
  S      -3.412857      1.266522      4.250441
  C      -7.132560     -5.559118      3.118127
  C      -7.884307     -6.598638      3.708750
  C      -9.185311     -6.399300      4.152585
  C      -9.796013     -5.147913      4.027285
  C      -9.103262     -4.117781      3.410136
  C      -7.789430     -4.292593      2.926916
  C      -7.100969     -3.201949      2.257192
  O      -5.842987     -3.153947      2.176286
  C      -7.783069     -2.069862      1.561142
  F      -9.097706     -2.303573      1.328215
  S      -7.075132     -0.709760      1.047640
  C      -2.651539     -4.176541      5.588312
  C      -1.341059     -3.923632      6.056257
  C      -1.111779     -3.117786      7.161334
  C      -2.180229     -2.541345      7.863435
  C      -3.477339     -2.831905      7.479766
  C      -3.746137     -3.669579      6.375327
  C      -5.083502     -4.102785      6.054272
  O      -5.426210     -4.488583      4.885179
  C      -6.145313     -4.270818      7.078590
  F      -7.344042     -4.467210      6.478223
  S      -6.028251     -4.307253      8.694666
  H      -0.508532     -3.494994      0.762528
  H       1.303085     -1.947764      1.319341
  H       0.996544     -0.241825      3.126985
  H      -1.182074     -0.050093      4.271873
  H      -7.423090     -7.569510      3.876836
  H      -9.717348     -7.224442      4.628682
  H     -10.802312     -4.978375      4.409402
  H      -9.577513     -3.143434      3.322049
  H      -0.486444     -4.291755      5.492118
  H      -0.083707     -2.898680      7.453989
  H      -1.993543     -1.864561      8.696651
  H      -4.313026     -2.385471      8.013210
  N      -4.495769     -4.339592      0.299697
  N      -5.101153     -4.914811     -0.796184
  H      -4.884787     -5.929468     -0.856363
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.101343748200
  N      -2.947454     -3.548762      1.868021
  C      -2.902945     -4.297329      0.640925
  C      -2.413036     -5.699088      0.922584
  N      -3.230818     -6.223228      2.051585
  C      -4.245862     -7.208128      1.616389
  C      -5.404589     -7.164353      2.577345
  N      -5.813057     -5.769403      2.748040
  Mo     -4.366428     -4.319937      3.096959
  N      -2.863256     -4.859299      4.408313
  C      -1.761645     -5.691692      3.930768
  C      -2.367125     -6.804282      3.108653
  H      -1.220777     -6.135099      4.779342
  H      -1.031388     -5.104477      3.345981
  H      -2.991498     -7.431225      3.758530
  H      -1.594560     -7.440343      2.647303
  H      -6.232311     -7.757642      2.161439
  H      -5.133589     -7.618879      3.548893
  H      -4.592025     -6.939349      0.615021
  H      -3.804500     -8.216850      1.565550
  H      -2.382363     -3.802984     -0.192440
  H      -4.258633     -3.452872     -0.258159
  H      -1.360081     -5.667058      1.233281
  H      -2.481939     -6.349501      0.037753
  C      -1.934779     -2.663594      2.174837
  C      -0.689070     -2.726899      1.505585
  C       0.342999     -1.859931      1.822927
  C       0.174849     -0.899988      2.833723
  C      -1.042507     -0.791713      3.480350
  C      -2.130175     -1.639490      3.165059
  C      -3.399516     -1.508806      3.835863
  O      -4.205343     -2.520273      3.954092
  C      -3.916046     -0.274721      4.420000
  F      -5.061697     -0.522869      5.119220
  S      -3.396681      1.263836      4.274220
  C      -7.133049     -5.562541      3.120240
  C      -7.882314     -6.600348      3.716644
  C      -9.184774     -6.401922      4.157276
  C      -9.799428     -5.153515      4.022552
  C      -9.108720     -4.125179      3.399796
  C      -7.793475     -4.299767      2.921309
  C      -7.103777     -3.211070      2.250524
  O      -5.845245     -3.162940      2.178604
  C      -7.783846     -2.080676      1.552004
  F      -9.093004     -2.325223      1.298635
  S      -7.080858     -0.710444      1.058678
  C      -2.652721     -4.176157      5.592862
  C      -1.342501     -3.924336      6.061634
  C      -1.113588     -3.117558      7.166174
  C      -2.182400     -2.539069      7.865933
  C      -3.479495     -2.828769      7.481203
  C      -3.747988     -3.667408      6.377552
  C      -5.086328     -4.098920      6.056362
  O      -5.430145     -4.484087      4.886731
  C      -6.146747     -4.266763      7.081038
  F      -7.347502     -4.456649      6.482181
  S      -6.026523     -4.311283      8.696962
  H      -0.517600     -3.490422      0.747922
  H       1.296934     -1.947359      1.300957
  H       1.000693     -0.246702      3.115704
  H      -1.172661     -0.055795      4.269900
  H      -7.419006     -7.569123      3.891020
  H      -9.715325     -7.225781      4.637226
  H     -10.807117     -4.984913      4.401412
  H      -9.585754     -3.152878      3.302950
  H      -0.487829     -4.294354      5.498795
  H      -0.085691     -2.899648      7.460267
  H      -1.996087     -1.861375      8.698497
  H      -4.315338     -2.381071      8.013389
  N      -4.478041     -4.315666      0.272339
  N      -5.085523     -4.900658     -0.809759
  H      -4.866684     -5.914363     -0.862099
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.108266299003
  N      -2.951831     -3.548483      1.866426
  C      -2.908666     -4.300128      0.636221
  C      -2.420414     -5.700937      0.921174
  N      -3.235550     -6.223070      2.052391
  C      -4.249653     -7.209868      1.620941
  C      -5.405079     -7.165442      2.585703
  N      -5.812871     -5.770056      2.750886
  Mo     -4.366607     -4.315914      3.103525
  N      -2.864718     -4.858943      4.412114
  C      -1.763963     -5.690618      3.931307
  C      -2.370680     -6.802688      3.109464
  H      -1.219213     -6.134365      4.777183
  H      -1.036914     -5.101350      3.344562
  H      -2.995106     -7.428592      3.760281
  H      -1.598766     -7.439928      2.648535
  H      -6.233986     -7.759152      2.172716
  H      -5.132137     -7.618644      3.557274
  H      -4.600677     -6.941437      0.620868
  H      -3.806629     -8.217773      1.568675
  H      -2.376332     -3.805844     -0.189740
  H      -4.258211     -3.408801     -0.258393
  H      -1.367159     -5.666093      1.229528
  H      -2.490801     -6.353674      0.038144
  C      -1.938182     -2.663488      2.170466
  C      -0.695058     -2.724410      1.495428
  C       0.339040     -1.859516      1.810971
  C       0.176180     -0.902378      2.825357
  C      -1.038342     -0.795088      3.476954
  C      -2.128431     -1.641120      3.164266
  C      -3.393575     -1.509620      3.842264
  O      -4.203744     -2.518031      3.957516
  C      -3.902725     -0.277671      4.438309
  F      -5.043201     -0.528232      5.145170
  S      -3.382476      1.260934      4.298137
  C      -7.133776     -5.565292      3.123495
  C      -7.880358     -6.600670      3.727078
  C      -9.184212     -6.402697      4.164318
  C      -9.803073     -5.157644      4.018363
  C      -9.114624     -4.131864      3.388676
  C      -7.797822     -4.306570      2.915317
  C      -7.106899     -3.220801      2.241978
  O      -5.848048     -3.172200      2.178661
  C      -7.785602     -2.093081      1.539126
  F      -9.088792     -2.348938      1.266275
  S      -7.088130     -0.713674      1.063998
  C      -2.653458     -4.176574      5.597035
  C      -1.343269     -3.926227      6.066390
  C      -1.114209     -3.118961      7.170546
  C      -2.182984     -2.538459      7.868672
  C      -3.480196     -2.826895      7.483264
  C      -3.749002     -3.666043      6.380115
  C      -5.088469     -4.095331      6.059203
  O      -5.433891     -4.479681      4.889273
  C      -6.147455     -4.262503      7.084625
  F      -7.350316     -4.445433      6.487511
  S      -6.023900     -4.315033      8.700256
  H      -0.526463     -3.485347      0.734658
  H       1.290585     -1.946320      1.284551
  H       1.003790     -0.250761      3.105993
  H      -1.164736     -0.060910      4.268694
  H      -7.414759     -7.566976      3.909003
  H      -9.713127     -7.224597      4.649396
  H     -10.812200     -4.989746      4.393686
  H      -9.594668     -3.161977      3.281672
  H      -0.488781     -4.298124      5.504503
  H      -0.086336     -2.902529      7.465756
  H      -1.996541     -1.860253      8.700791
  H      -4.315895     -2.377990      8.014687
  N      -4.459589     -4.291887      0.244766
  N      -5.063814     -4.888175     -0.826433
  H      -4.839809     -5.900379     -0.869154
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.114711211566
  N      -2.956455     -3.547932      1.865185
  C      -2.914695     -4.301460      0.631268
  C      -2.429177     -5.701913      0.919301
  N      -3.241219     -6.222542      2.052651
  C      -4.254872     -7.211023      1.625286
  C      -5.406128     -7.166295      2.594915
  N      -5.813248     -5.770514      2.754606
  Mo     -4.367014     -4.312187      3.109962
  N      -2.866101     -4.858895      4.415382
  C      -1.766324     -5.689648      3.930659
  C      -2.374506     -6.801073      3.109015
  H      -1.217394     -6.133941      4.773508
  H      -1.042774     -5.098033      3.341929
  H      -2.998418     -7.426304      3.760961
  H      -1.603440     -7.439219      2.647823
  H      -6.236507     -7.760604      2.185702
  H      -5.130192     -7.617969      3.566289
  H      -4.611477     -6.942438      0.626922
  H      -3.810293     -8.218131      1.571038
  H      -2.367559     -3.808012     -0.185609
  H      -4.258893     -3.367118     -0.259528
  H      -1.375602     -5.664006      1.225236
  H      -2.500704     -6.356964      0.038016
  C      -1.941863     -2.662971      2.166827
  C      -0.701035     -2.721450      1.486708
  C       0.334856     -1.858429      1.800885
  C       0.176648     -0.903966      2.818513
  C      -1.035392     -0.797815      3.474511
  C      -2.127473     -1.642357      3.163989
  C      -3.388925     -1.510351      3.848317
  O      -4.202957     -2.516291      3.959880
  C      -3.891447     -0.281148      4.455939
  F      -5.027146     -0.534643      5.169704
  S      -3.370660      1.257734      4.322059
  C      -7.134709     -5.567326      3.127982
  C      -7.878492     -6.599497      3.740090
  C      -9.183623     -6.401398      4.173860
  C      -9.806761     -5.160014      4.015028
  C      -9.120691     -4.137620      3.377121
  C      -7.802260     -4.312883      2.909151
  C      -7.110076     -3.231072      2.231711
  O      -5.851112     -3.181687      2.176425
  C      -7.788013     -2.107085      1.522655
  F      -9.084820     -2.374780      1.231390
  S      -7.096619     -0.719487      1.063353
  C      -2.653815     -4.177684      5.600717
  C      -1.343449     -3.929164      6.070434
  C      -1.113782     -3.121849      7.174379
  C      -2.182157     -2.539447      7.871595
  C      -3.479599     -2.826289      7.485874
  C      -3.749266     -3.665465      6.382912
  C      -5.089932     -4.092212      6.062665
  O      -5.437427     -4.475552      4.892716
  C      -6.147424     -4.258439      7.089303
  F      -7.352436     -4.434011      6.494185
  S      -6.020238     -4.318960      8.704466
  H      -0.534734     -3.479876      0.723073
  H       1.284265     -1.944587      1.270517
  H       1.005731     -0.253772      3.098064
  H      -1.158560     -0.065269      4.268232
  H      -7.410492     -7.563001      3.930691
  H      -9.710831     -7.220602      4.665314
  H     -10.817321     -4.992484      4.386632
  H      -9.603858     -3.170486      3.258719
  H      -0.489351     -4.302845      5.509149
  H      -0.085792     -2.907110      7.470373
  H      -1.995135     -1.861131      8.703491
  H      -4.314885     -2.376289      8.017036
  N      -4.440667     -4.268290      0.216818
  N      -5.036346     -4.877690     -0.845942
  H      -4.804238     -5.887697     -0.876669
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.120680637334
  N      -2.961120     -3.547190      1.864266
  C      -2.920655     -4.301236      0.626129
  C      -2.439244     -5.702081      0.916780
  N      -3.247844     -6.221643      2.052306
  C      -4.261549     -7.211659      1.629320
  C      -5.407734     -7.167018      2.604885
  N      -5.814186     -5.770900      2.759202
  Mo     -4.367477     -4.308962      3.116075
  N      -2.867408     -4.859129      4.418063
  C      -1.768723     -5.688758      3.928774
  C      -2.378620     -6.799429      3.107279
  H      -1.215330     -6.133799      4.768268
  H      -1.048958     -5.094542      3.338013
  H      -3.001450     -7.424360      3.760529
  H      -1.608592     -7.438190      2.645132
  H      -6.239847     -7.762177      2.200383
  H      -5.127651     -7.616910      3.575827
  H      -4.624543     -6.942484      0.633123
  H      -3.815476     -8.217960      1.572496
  H      -2.356003     -3.809345     -0.179964
  H      -4.260941     -3.327864     -0.262029
  H      -1.385279     -5.661221      1.220141
  H      -2.511780     -6.359350      0.037149
  C      -1.945718     -2.662020      2.163956
  C      -0.706802     -2.718033      1.479614
  C       0.330569     -1.856599      1.792864
  C       0.176209     -0.904588      2.813294
  C      -1.033763     -0.799759      3.473027
  C      -2.127345     -1.643161      3.164212
  C      -3.385653     -1.511074      3.853974
  O      -4.202969     -2.515203      3.961070
  C      -3.882463     -0.285256      4.472847
  F      -5.013854     -0.542292      5.192633
  S      -3.361564      1.254158      4.346017
  C      -7.135806     -5.568640      3.133767
  C      -7.876795     -6.596735      3.755684
  C      -9.183046     -6.397778      4.185975
  C      -9.810328     -5.160313      4.012762
  C      -9.126629     -4.142233      3.365380
  C      -7.806562     -4.318634      2.902963
  C      -7.113040     -3.241873      2.219829
  O      -5.854149     -3.191441      2.171851
  C      -7.790747     -2.122768      1.502710
  F      -9.080848     -2.402881      1.194231
  S      -7.106045     -0.727892      1.056610
  C      -2.653829     -4.179422      5.603847
  C      -1.343114     -3.933055      6.073741
  C      -1.112440     -3.126091      7.177642
  C      -2.180094     -2.541931      7.874622
  C      -3.477862     -2.826913      7.488915
  C      -3.748854     -3.665654      6.385830
  C      -5.090731     -4.089731      6.066609
  O      -5.440771     -4.471904      4.896969
  C      -6.146645     -4.254889      7.095009
  F      -7.353834     -4.422709      6.502167
  S      -6.015400     -4.323456      8.709500
  H      -0.542100     -3.474113      0.713454
  H       1.278157     -1.942095      1.259151
  H       1.006412     -0.255491      3.092029
  H      -1.154364     -0.068678      4.268457
  H      -7.406383     -7.557140      3.955974
  H      -9.708582     -7.213463      4.685017
  H     -10.822267     -4.992676      4.380533
  H      -9.612876     -3.178137      3.234459
  H      -0.489575     -4.308388      5.512728
  H      -0.084207     -2.913205      7.474096
  H      -1.992107     -1.863883      8.706515
  H      -4.312503     -2.375942      8.020275
  N      -4.421559     -4.245001      0.188338
  N      -5.003644     -4.869416     -0.867971
  H      -4.760374     -5.876350     -0.883961
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.126167466886
  N      -2.965655     -3.546379      1.863658
  C      -2.926228     -4.299429      0.620889
  C      -2.450434     -5.701519      0.913503
  N      -3.255385     -6.220360      2.051344
  C      -4.269598     -7.211833      1.632954
  C      -5.409841     -7.167715      2.615488
  N      -5.815649     -5.771343      2.764662
  Mo     -4.367827     -4.306463      3.121764
  N      -2.868624     -4.859694      4.420195
  C      -1.771146     -5.688000      3.925705
  C      -2.383006     -6.797762      3.104279
  H      -1.213036     -6.134007      4.761520
  H      -1.055438     -5.090946      3.332875
  H      -3.004215     -7.422787      3.758956
  H      -1.614194     -7.436820      2.640482
  H      -6.243901     -7.764039      2.216661
  H      -5.124424     -7.615555      3.585755
  H      -4.639846     -6.941694      0.639414
  H      -3.822026     -8.217273      1.572920
  H      -2.341887     -3.809631     -0.172728
  H      -4.264683     -3.291055     -0.266158
  H      -1.395971     -5.658172      1.214068
  H      -2.523998     -6.360861      0.035435
  C      -1.949704     -2.660632      2.161865
  C      -0.712245     -2.714176      1.474260
  C       0.326221     -1.853960      1.786980
  C       0.174775     -0.904073      2.809686
  C      -1.033563     -0.800780      3.472442
  C      -2.128114     -1.643497      3.164916
  C      -3.383810     -1.511878      3.859269
  O      -4.203753     -2.514876      3.961092
  C      -3.875930     -0.290092      4.489129
  F      -5.003495     -0.551367      5.213969
  S      -3.355431      1.250115      4.370174
  C      -7.137007     -5.569249      3.140850
  C      -7.875336     -6.592332      3.773734
  C      -9.182519     -6.391655      4.200589
  C      -9.813630     -5.158289      4.011680
  C      -9.132173     -4.145522      3.353660
  C      -7.810517     -4.323769      2.896877
  C      -7.115547     -3.253191      2.206461
  O      -5.856873     -3.201532      2.164952
  C      -7.793471     -2.140217      1.479421
  F      -9.076560     -2.433429      1.154819
  S      -7.116068     -0.738940      1.043664
  C      -2.653507     -4.181783      5.606454
  C      -1.342298     -3.937864      6.076362
  C      -1.110269     -3.131575      7.180348
  C      -2.176921     -2.545774      7.877667
  C      -3.475102     -2.828682      7.492259
  C      -3.747813     -3.666592      6.388794
  C      -5.090893     -4.087989      6.070940
  O      -5.443971     -4.468927      4.901980
  C      -6.145123     -4.251950      7.101705
  F      -7.354527     -4.411597      6.511462
  S      -6.009276     -4.328716      8.715309
  H      -0.548358     -3.468180      0.706025
  H       1.272351     -1.938787      1.250587
  H       1.005699     -0.255667      3.087850
  H      -1.152340     -0.070940      4.269248
  H      -7.402593     -7.549389      3.984585
  H      -9.706524     -7.202933      4.708348
  H     -10.826851     -4.989959      4.375571
  H      -9.621306     -3.184695      3.209260
  H      -0.489469     -4.314735      5.515328
  H      -0.081682     -2.920663      7.476961
  H      -1.987643     -1.868312      8.709739
  H      -4.308899     -2.376829      8.024194
  N      -4.402554     -4.222219      0.159213
  N      -4.966500     -4.863357     -0.892208
  H      -4.709169     -5.866168     -0.890747
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.131156606072
  N      -2.969949     -3.545687      1.863390
  C      -2.931261     -4.296168      0.615660
  C      -2.462597     -5.700383      0.909465
  N      -3.263754     -6.218656      2.049843
  C      -4.278787     -7.211478      1.636049
  C      -5.412337     -7.168471      2.626477
  N      -5.817536     -5.771952      2.770987
  Mo     -4.367898     -4.304906      3.127069
  N      -2.869712     -4.860689      4.421939
  C      -1.773546     -5.687458      3.921634
  C      -2.387608     -6.796087      3.100126
  H      -1.210494     -6.134676      4.753443
  H      -1.062149     -5.087331      3.326721
  H      -3.006699     -7.421642      3.756266
  H      -1.620175     -7.435089      2.633968
  H      -6.248505     -7.766238      2.234168
  H      -5.120468     -7.614124      3.595768
  H      -4.656956     -6.939783      0.645635
  H      -3.829659     -8.215966      1.572019
  H      -2.325747     -3.808831     -0.163899
  H      -4.270584     -3.256768     -0.271971
  H      -1.407471     -5.655364      1.206894
  H      -2.537397     -6.361727      0.032969
  C      -1.953810     -2.658837      2.160551
  C      -0.717285     -2.709958      1.470715
  C       0.321830     -1.850487      1.783193
  C       0.172266     -0.902265      2.807536
  C      -1.034869     -0.800758      3.472608
  C      -2.129827     -1.643355      3.166063
  C      -3.383383     -1.512868      3.864325
  O      -4.205257     -2.515412      3.960091
  C      -3.871869     -0.295775      4.505034
  F      -4.996050     -0.562098      5.233986
  S      -3.352372      1.245505      4.394881
  C      -7.138223     -5.569206      3.149155
  C      -7.874164     -6.586334      3.793922
  C      -9.182088     -6.383001      4.217354
  C      -9.816545     -5.153838      4.011669
  C      -9.137049     -4.147386      3.342038
  C      -7.813890     -4.328280      2.890959
  C      -7.117311     -3.265029      2.191736
  O      -5.858955     -3.212070      2.155804
  C      -7.795820     -2.159513      1.452989
  F      -9.071648     -2.466553      1.113432
  S      -7.126386     -0.752574      1.024721
  C      -2.652833     -4.184759      5.608663
  C      -1.341019     -3.943560      6.078444
  C      -1.107331     -3.138124      7.182567
  C      -2.172737     -2.550705      7.880646
  C      -3.471412     -2.831364      7.495782
  C      -3.746167     -3.668176      6.391780
  C      -5.090423     -4.086975      6.075639
  O      -5.447055     -4.466714      4.907775
  C      -6.142828     -4.249585      7.109395
  F      -7.354529     -4.400418      6.522143
  S      -6.001772     -4.334692      8.721890
  H      -0.553344     -3.462290      0.700992
  H       1.266895     -1.934661      1.244828
  H       1.003463     -0.254048      3.085295
  H      -1.152617     -0.071857      4.270391
  H      -7.399257     -7.539852      4.016024
  H      -9.704832     -7.188972      4.734775
  H     -10.830940     -4.984160      4.371634
  H      -9.628731     -3.189993      3.183352
  H      -0.489033     -4.321925      5.517163
  H      -0.078294     -2.929266      7.479062
  H      -1.981897     -1.874034      8.713001
  H      -4.304194     -2.378620      8.028545
  N      -4.384038     -4.200267      0.129453
  N      -4.926078     -4.859413     -0.918251
  H      -4.652304     -5.856965     -0.897002
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.135627811348
  N      -2.973941     -3.545343      1.863483
  C      -2.935740     -4.291773      0.610547
  C      -2.475563     -5.698853      0.904776
  N      -3.272769     -6.216457      2.048051
  C      -4.288840     -7.210367      1.638481
  C      -5.415149     -7.169314      2.637483
  N      -5.819698     -5.772771      2.778200
  Mo     -4.367501     -4.304469      3.132186
  N      -2.870590     -4.862210      4.423606
  C      -1.775832     -5.687245      3.916921
  C      -2.392300     -6.794433      3.095087
  H      -1.207667     -6.135957      4.744408
  H      -1.068959     -5.083812      3.319960
  H      -3.008854     -7.420998      3.752612
  H      -1.626401     -7.432998      2.625847
  H      -6.253548     -7.768621      2.252222
  H      -5.115899     -7.612983      3.605375
  H      -4.675162     -6.935927      0.651653
  H      -3.838140     -8.213797      1.569354
  H      -2.308395     -3.807170     -0.153683
  H      -4.279241     -3.225385     -0.279360
  H      -1.419522     -5.653289      1.198476
  H      -2.552184     -6.362201      0.030008
  C      -1.958096     -2.656660      2.159904
  C      -0.721964     -2.705415      1.468868
  C       0.317299     -1.846104      1.781244
  C       0.168552     -0.898974      2.806497
  C      -1.037763     -0.799558      3.473253
  C      -2.132537     -1.642712      3.167535
  C      -3.384284     -1.514112      3.869278
  O      -4.207358     -2.516834      3.958302
  C      -3.870162     -0.302376      4.520871
  F      -4.991308     -0.574665      5.253069
  S      -3.352368      1.240259      4.420544
  C      -7.139358     -5.568543      3.158510
  C      -7.873349     -6.578906      3.815606
  C      -9.181864     -6.372005      4.235513
  C      -9.819030     -5.147036      4.012358
  C      -9.141062     -4.147774      3.330550
  C      -7.816468     -4.332106      2.885282
  C      -7.118035     -3.277290      2.175939
  O      -5.860040     -3.223133      2.144656
  C      -7.797335     -2.180542      1.423838
  F      -9.065616     -2.502140      1.070252
  S      -7.136412     -0.768629      1.000310
  C      -2.651723     -4.188321      5.610757
  C      -1.339214     -3.950099      6.080281
  C      -1.103593     -3.145520      7.184491
  C      -2.167533     -2.556363      7.883566
  C      -3.466785     -2.834636      7.499471
  C      -3.743865     -3.670246      6.394910
  C      -5.089306     -4.086530      6.080822
  O      -5.449990     -4.465229      4.914483
  C      -6.139746     -4.247510      7.118153
  F      -7.353830     -4.388885      6.534276
  S      -5.992871     -4.341494      8.729309
  H      -0.557030     -3.456622      0.698378
  H       1.261697     -1.929657      1.241613
  H       0.999545     -0.250351      3.083917
  H      -1.155281     -0.071255      4.271585
  H      -7.396538     -7.528793      4.049356
  H      -9.703759     -7.171868      4.763180
  H     -10.834508     -4.975378      4.368310
  H      -9.634832     -3.193904      3.157038
  H      -0.488197     -4.330026      5.518609
  H      -0.074023     -2.938782      7.480625
  H      -1.974901     -1.880536      8.716194
  H      -4.298399     -2.380855      8.033177
  N      -4.366411     -4.179764      0.099267
  N      -4.883806     -4.857738     -0.945503
  H      -4.591949     -5.848967     -0.902773
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.139564187349
  N      -2.977570     -3.545605      1.863911
  C      -2.939587     -4.286583      0.605612
  C      -2.488891     -5.697078      0.899623
  N      -3.282154     -6.213733      2.046219
  C      -4.299534     -7.208408      1.640289
  C      -5.418161     -7.170335      2.648310
  N      -5.821924     -5.773879      2.786345
  Mo     -4.366440     -4.305361      3.137298
  N      -2.871172     -4.864427      4.425506
  C      -1.777883     -5.687517      3.911967
  C      -2.396918     -6.792863      3.089444
  H      -1.204525     -6.138046      4.734845
  H      -1.075678     -5.080541      3.313081
  H      -3.010628     -7.420954      3.748130
  H      -1.632709     -7.430592      2.616402
  H      -6.258884     -7.771140      2.270385
  H      -5.110753     -7.612460      3.614302
  H      -4.694118     -6.929654      0.657620
  H      -3.847336     -8.210672      1.564701
  H      -2.290573     -3.804799     -0.142397
  H      -4.291003     -3.197277     -0.288046
  H      -1.431640     -5.652293      1.188871
  H      -2.568113     -6.362490      0.026843
  C      -1.962654     -2.654164      2.159760
  C      -0.726416     -2.700578      1.468483
  C       0.312433     -1.840700      1.780709
  C       0.163442     -0.894006      2.806083
  C      -1.042355     -0.797091      3.474030
  C      -2.136313     -1.641606      3.169166
  C      -3.386423     -1.515738      3.874237
  O      -4.209952     -2.519214      3.955938
  C      -3.870670     -0.310026      4.536892
  F      -4.989053     -0.589278      5.271542
  S      -3.355350      1.234237      4.447520
  C      -7.140253     -5.567324      3.168720
  C      -7.872930     -6.570256      3.838133
  C      -9.181903     -6.358884      4.254293
  C      -9.820968     -5.137959      4.013358
  C      -9.143922     -4.146635      3.319222
  C      -7.817957     -4.335200      2.879913
  C      -7.117364     -3.289902      2.159350
  O      -5.859742     -3.234815      2.131718
  C      -7.797564     -2.203121      1.392570
  F      -9.058135     -2.539777      1.026073
  S      -7.145657     -0.786750      0.971542
  C      -2.650140     -4.192517      5.612999
  C      -1.336892     -3.957479      6.082179
  C      -1.099149     -3.153589      7.186326
  C      -2.161460     -2.562464      7.886423
  C      -3.461351     -2.838295      7.503280
  C      -3.740929     -3.672742      6.398246
  C      -5.087588     -4.086561      6.086511
  O      -5.452766     -4.464456      4.922124
  C      -6.135906     -4.245475      7.127953
  F      -7.352564     -4.376114      6.547914
  S      -5.982587     -4.348880      8.737538
  H      -0.559522     -3.451309      0.698047
  H       1.256528     -1.923638      1.240463
  H       0.993704     -0.244273      3.083090
  H      -1.160432     -0.069036      4.272485
  H      -7.394605     -7.516539      4.083642
  H      -9.703515     -7.151946      4.792417
  H     -10.837446     -4.963697      4.365164
  H      -9.639182     -3.196279      3.130605
  H      -0.486938     -4.339133      5.520088
  H      -0.068993     -2.948995      7.481919
  H      -1.966878     -1.887385      8.719197
  H      -4.291691     -2.383246      8.037900
  N      -4.349799     -4.161311      0.068867
  N      -4.840976     -4.858090     -0.973616
  H      -4.530324     -5.842014     -0.908910
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.142968501688
  N      -2.980754     -3.546704      1.864692
  C      -2.942700     -4.280886      0.600917
  C      -2.502158     -5.695378      0.894202
  N      -3.291691     -6.210592      2.044560
  C      -4.310716     -7.205791      1.641678
  C      -5.421265     -7.171620      2.659023
  N      -5.824025     -5.775318      2.795532
  Mo     -4.364566     -4.307744      3.142603
  N      -2.871437     -4.867589      4.427912
  C      -1.779647     -5.688532      3.907166
  C      -2.401388     -6.791569      3.083475
  H      -1.201151     -6.141262      4.725206
  H      -1.082129     -5.077803      3.306597
  H      -3.012078     -7.421701      3.742979
  H      -1.639019     -7.428077      2.605962
  H      -6.264370     -7.773844      2.288622
  H      -5.105075     -7.612650      3.622637
  H      -4.713795     -6.921295      0.663804
  H      -3.857127     -8.206770      1.558269
  H      -2.272789     -3.801810     -0.130351
  H      -4.305701     -3.172363     -0.297329
  H      -1.443442     -5.652843      1.178336
  H      -2.584686     -6.363207      0.023778
  C      -1.967536     -2.651450      2.160014
  C      -0.730782     -2.695439      1.469291
  C       0.306984     -1.834056      1.781054
  C       0.156694     -0.887044      2.805675
  C      -1.048768     -0.793198      3.474536
  C      -2.141195     -1.640088      3.170825
  C      -3.389696     -1.517893      3.879320
  O      -4.212933     -2.522633      3.953228
  C      -3.873273     -0.318834      4.553226
  F      -4.989143     -0.606051      5.289529
  S      -3.361287      1.227314      4.475937
  C      -7.140768     -5.565560      3.179651
  C      -7.872941     -6.560564      3.860947
  C      -9.182232     -6.343839      4.273097
  C      -9.822195     -5.126630      4.014518
  C      -9.145327     -4.143839      3.308287
  C      -7.818080     -4.337427      2.875004
  C      -7.114955     -3.302702      2.142287
  O      -5.857668     -3.247136      2.117211
  C      -7.796012     -2.226936      1.359786
  F      -9.048596     -2.579065      0.981007
  S      -7.153200     -0.806785      0.938998
  C      -2.648108     -4.197467      5.615630
  C      -1.334114     -3.965705      6.084386
  C      -1.094137     -3.162121      7.188188
  C      -2.154704     -2.568689      7.889130
  C      -3.455275     -2.842149      7.507115
  C      -3.737437     -3.675681      6.401848
  C      -5.085386     -4.087026      6.092706
  O      -5.455410     -4.464363      4.930644
  C      -6.131470     -4.243325      7.138638
  F      -7.350824     -4.362033      6.562795
  S      -5.971154     -4.357634      8.746364
  H      -0.560955     -3.446415      0.699810
  H       1.251078     -1.916294      1.240714
  H       0.985619     -0.235306      3.081968
  H      -1.168197     -0.064993      4.272635
  H      -7.393637     -7.503415      4.118020
  H      -9.704249     -7.129538      4.821539
  H     -10.839567     -4.949138      4.362085
  H      -9.641353     -3.196872      3.104638
  H      -0.485290     -4.349327      5.521957
  H      -0.063372     -2.959617      7.483093
  H      -1.958080     -1.894065      8.721775
  H      -4.284271     -2.385493      8.042464
  N      -4.334063     -4.145010      0.038588
  N      -4.798743     -4.859164     -1.002359
  H      -4.469589     -5.834916     -0.916702
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.145862252566
  N      -2.983374     -3.548819      1.865823
  C      -2.944889     -4.274974      0.596539
  C      -2.515081     -5.694081      0.888627
  N      -3.301176     -6.207290      2.043139
  C      -4.322100     -7.203030      1.642900
  C      -5.424230     -7.173392      2.669782
  N      -5.825797     -5.777252      2.805834
  Mo     -4.361780     -4.311760      3.148194
  N      -2.871368     -4.871936      4.430938
  C      -1.781073     -5.690554      3.902750
  C      -2.405601     -6.790815      3.077336
  H      -1.197631     -6.145902      4.715801
  H      -1.088125     -5.075903      3.300857
  H      -3.013175     -7.423497      3.737237
  H      -1.645174     -7.425716      2.594778
  H      -6.269703     -7.777023      2.307081
  H      -5.098804     -7.613585      3.630670
  H      -4.734125     -6.912064      0.670401
  H      -3.867116     -8.202542      1.550621
  H      -2.255287     -3.798411     -0.117869
  H      -4.322686     -3.150454     -0.306269
  H      -1.454712     -5.655371      1.167153
  H      -2.601544     -6.364801      0.020954
  C      -1.972709     -2.648635      2.160604
  C      -0.735094     -2.690031      1.471101
  C       0.300818     -1.826022      1.781872
  C       0.148153     -0.877852      2.804790
  C      -1.057082     -0.787761      3.474437
  C      -2.147189     -1.638211      3.172387
  C      -3.394048     -1.520690      3.884499
  O      -4.216239     -2.527190      3.950284
  C      -3.877964     -0.328834      4.569727
  F      -4.991573     -0.624970      5.306869
  S      -3.370173      1.219421      4.505674
  C      -7.140804     -5.563416      3.191053
  C      -7.873543     -6.550164      3.883339
  C      -9.183036     -6.327203      4.291083
  C      -9.822683     -5.113172      4.015365
  C      -9.145031     -4.139363      3.297713
  C      -7.816579     -4.338783      2.870607
  C      -7.110567     -3.315617      2.125028
  O      -5.853541     -3.260124      2.101295
  C      -7.792538     -2.251718      1.326290
  F      -9.037450     -2.619089      0.937142
  S      -7.159179     -0.828032      0.904407
  C      -2.645626     -4.203283      5.618734
  C      -1.330910     -3.974723      6.086947
  C      -1.088661     -3.170915      7.190050
  C      -2.147431     -2.574871      7.891571
  C      -3.448709     -2.846205      7.510875
  C      -3.733423     -3.679164      6.405673
  C      -5.082776     -4.087939      6.099297
  O      -5.457938     -4.464938      4.939868
  C      -6.126475     -4.240893      7.150041
  F      -7.348854     -4.344965      6.578943
  S      -5.958607     -4.367146      8.755635
  H      -0.561357     -3.442041      0.703550
  H       1.245175     -1.907402      1.241878
  H       0.975058     -0.223052      3.079885
  H      -1.178667     -0.058968      4.271661
  H      -7.393994     -7.489939      4.151532
  H      -9.706329     -7.105140      4.849300
  H     -10.840861     -4.931804      4.358534
  H      -9.640953     -3.195505      3.079337
  H      -0.483245     -4.360576      5.524321
  H      -0.057285     -2.970359      7.484146
  H      -1.948752     -1.900298      8.723748
  H      -4.276358     -2.387665      8.046737
  N      -4.318860     -4.130672      0.008859
  N      -4.757831     -4.859386     -1.031498
  H      -4.411027     -5.826489     -0.927101
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.148273338839
  N      -2.985530     -3.551908      1.867402
  C      -2.946343     -4.269161      0.592732
  C      -2.527546     -5.693174      0.883294
  N      -3.310357     -6.203907      2.042193
  C      -4.333196     -7.200195      1.643913
  C      -5.426954     -7.175663      2.680265
  N      -5.827206     -5.779679      2.817371
  Mo     -4.358184     -4.317342      3.154349
  N      -2.870989     -4.877499      4.434809
  C      -1.782155     -5.693697      3.899121
  C      -2.409428     -6.790733      3.071341
  H      -1.194135     -6.152110      4.707151
  H      -1.093473     -5.075028      3.296394
  H      -3.013868     -7.426506      3.731105
  H      -1.650935     -7.423592      2.583277
  H      -6.274716     -7.780542      2.325033
  H      -5.092231     -7.615483      3.638101
  H      -4.754128     -6.902261      0.677058
  H      -3.876725     -8.198009      1.541897
  H      -2.238765     -3.795000     -0.105407
  H      -4.341932     -3.131794     -0.313690
  H      -1.465354     -5.659770      1.155679
  H      -2.618845     -6.366964      0.018677
  C      -1.978294     -2.645659      2.161453
  C      -0.739552     -2.684378      1.473685
  C       0.293769     -1.816599      1.782734
  C       0.137741     -0.866338      2.802922
  C      -1.067299     -0.780624      3.473369
  C      -2.154343     -1.635847      3.173708
  C      -3.399479     -1.523961      3.889716
  O      -4.219898     -2.532716      3.947308
  C      -3.884674     -0.339719      4.586186
  F      -4.996354     -0.645538      5.323280
  S      -3.381811      1.210781      4.536439
  C      -7.140487     -5.560953      3.202691
  C      -7.875064     -6.539416      3.904528
  C      -9.184579     -6.309360      4.307650
  C      -9.822439     -5.097613      4.016131
  C      -9.142923     -4.132960      3.288204
  C      -7.813455     -4.339041      2.867018
  C      -7.104211     -3.328278      2.108019
  O      -5.847328     -3.273626      2.084290
  C      -7.786863     -2.276750      1.292792
  F      -9.023636     -2.659501      0.892920
  S      -7.161794     -0.850929      0.866783
  C      -2.642681     -4.209885      5.622516
  C      -1.327248     -3.984408      6.089970
  C      -1.082629     -3.179778      7.191973
  C      -2.139523     -2.580730      7.893775
  C      -3.441566     -2.850219      7.514657
  C      -3.728866     -3.683090      6.409933
  C      -5.079836     -4.089052      6.106439
  O      -5.460403     -4.465881      4.949875
  C      -6.121144     -4.237896      7.162099
  F      -7.346532     -4.325872      6.595932
  S      -5.945334     -4.379761      8.765047
  H      -0.561031     -3.438333      0.709147
  H       1.238622     -1.897043      1.243467
  H       0.961971     -0.207402      3.076186
  H      -1.191740     -0.050769      4.269179
  H      -7.396201     -7.476728      4.182936
  H      -9.710119     -7.079404      4.874657
  H     -10.841233     -4.911665      4.355020
  H      -9.637706     -3.191680      3.056127
  H      -0.480802     -4.372858      5.527296
  H      -0.050620     -2.981051      7.485117
  H      -1.938739     -1.905716      8.725075
  H      -4.267828     -2.389453      8.050809
  N      -4.304482     -4.118326     -0.019487
  N      -4.719500     -4.858140     -1.060208
  H      -4.356163     -5.816778     -0.940068
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.150248225079
  N      -2.987114     -3.556135      1.869307
  C      -2.946924     -4.264210      0.589665
  C      -2.538892     -5.692842      0.878692
  N      -3.318516     -6.200782      2.042000
  C      -4.343109     -7.197449      1.644601
  C      -5.429064     -7.178756      2.689814
  N      -5.827841     -5.782983      2.829975
  Mo     -4.353689     -4.324689      3.161094
  N      -2.870082     -4.884308      4.439621
  C      -1.782596     -5.698115      3.896717
  C      -2.412387     -6.791582      3.065943
  H      -1.190613     -6.159967      4.699915
  H      -1.097638     -5.075503      3.293743
  H      -3.013811     -7.430946      3.724946
  H      -1.655687     -7.421951      2.572116
  H      -6.278980     -7.784442      2.341162
  H      -5.085510     -7.619085      3.644253
  H      -4.772089     -6.891889      0.683388
  H      -3.885143     -8.193369      1.532121
  H      -2.223639     -3.792435     -0.093640
  H      -4.363271     -3.117453     -0.318586
  H      -1.474721     -5.665950      1.144286
  H      -2.636390     -6.369360      0.017222
  C      -1.984242     -2.642677      2.162265
  C      -0.744221     -2.678617      1.476547
  C       0.285804     -1.805985      1.783087
  C       0.125532     -0.852790      2.799614
  C      -1.079275     -0.772031      3.470987
  C      -2.162566     -1.633156      3.174487
  C      -3.405880     -1.527802      3.894640
  O      -4.223814     -2.539285      3.944227
  C      -3.893124     -0.351474      4.602174
  F      -5.003195     -0.667502      5.338412
  S      -3.395437      1.201226      4.568013
  C      -7.139623     -5.558746      3.213828
  C      -7.877724     -6.529244      3.922917
  C      -9.187250     -6.291371      4.320748
  C      -9.821676     -5.080777      4.015098
  C      -9.138806     -4.125126      3.278833
  C      -7.808351     -4.338566      2.863987
  C      -7.095708     -3.340806      2.091514
  O      -5.838872     -3.287813      2.066291
  C      -7.779337     -2.301794      1.260504
  F      -9.010904     -2.696932      0.856797
  S      -7.164072     -0.872587      0.832178
  C      -2.639147     -4.217134      5.627005
  C      -1.323055     -3.994442      6.093538
  C      -1.076130     -3.188448      7.194122
  C      -2.131196     -2.586295      7.895961
  C      -3.434008     -2.854376      7.518589
  C      -3.723708     -3.687395      6.414542
  C      -5.076489     -4.090104      6.113933
  O      -5.462699     -4.467029      4.960469
  C      -6.115327     -4.233556      7.174678
  F      -7.344338     -4.298437      6.614429
  S      -5.931237     -4.390671      8.774763
  H      -0.560220     -3.435381      0.716059
  H       1.231343     -1.885400      1.244857
  H       0.946470     -0.188718      3.070383
  H      -1.207148     -0.040732      4.264937
  H      -7.400748     -7.464958      4.210349
  H      -9.716319     -7.053750      4.894813
  H     -10.841046     -4.889653      4.349379
  H      -9.631290     -3.185699      3.034084
  H      -0.477815     -4.385789      5.531047
  H      -0.043514     -2.991399      7.486298
  H      -1.928402     -1.910496      8.726114
  H      -4.258986     -2.391462      8.054994
  N      -4.290983     -4.108782     -0.045730
  N      -4.684668     -4.855923     -1.087799
  H      -4.306193     -5.806871     -0.955952
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.151847012136
  N      -2.988389     -3.560787      1.871725
  C      -2.946932     -4.259818      0.587677
  C      -2.549287     -5.692801      0.875273
  N      -3.326103     -6.197687      2.042759
  C      -4.352710     -7.194221      1.645368
  C      -5.431497     -7.181857      2.698547
  N      -5.828215     -5.786333      2.843632
  Mo     -4.348858     -4.333117      3.168583
  N      -2.869044     -4.892018      4.445402
  C      -1.782907     -5.703739      3.895812
  C      -2.415210     -6.793216      3.061467
  H      -1.187865     -6.169478      4.694553
  H      -1.100800     -5.077547      3.293230
  H      -3.013998     -7.436420      3.719085
  H      -1.660255     -7.420877      2.561781
  H      -6.283607     -7.787552      2.355358
  H      -5.079891     -7.623743      3.649283
  H      -4.788929     -6.880312      0.689915
  H      -3.893659     -8.188243      1.521844
  H      -2.210337     -3.790389     -0.082656
  H      -4.386263     -3.106698     -0.319290
  H      -1.483126     -5.673508      1.133710
  H      -2.654369     -6.371551      0.016819
  C      -1.990684     -2.639307      2.163255
  C      -0.749490     -2.672181      1.479419
  C       0.276569     -1.793650      1.782481
  C       0.111411     -0.836846      2.794593
  C      -1.092938     -0.761636      3.467307
  C      -2.171843     -1.629762      3.174979
  C      -3.413220     -1.531689      3.899501
  O      -4.228084     -2.546265      3.941461
  C      -3.903212     -0.363438      4.617735
  F      -5.012506     -0.689841      5.351646
  S      -3.410952      1.191367      4.600076
  C      -7.138536     -5.555926      3.224857
  C      -7.881118     -6.519099      3.939284
  C      -9.189925     -6.272659      4.333292
  C      -9.819150     -5.061495      4.017323
  C      -9.132346     -4.114373      3.274138
  C      -7.801785     -4.336135      2.862982
  C      -7.085746     -3.351908      2.076337
  O      -5.828792     -3.301805      2.047758
  C      -7.769440     -2.325122      1.229738
  F      -8.990165     -2.736798      0.810033
  S      -7.155567     -0.900270      0.785516
  C      -2.635464     -4.224755      5.632271
  C      -1.318746     -4.004566      6.097646
  C      -1.069482     -3.196823      7.196558
  C      -2.122683     -2.591390      7.898207
  C      -3.426294     -2.858381      7.522784
  C      -3.718408     -3.692050      6.419813
  C      -5.073274     -4.090961      6.121875
  O      -5.465213     -4.467862      4.971574
  C      -6.110167     -4.228444      7.187185
  F      -7.341584     -4.274510      6.631563
  S      -5.918170     -4.413834      8.782749
  H      -0.559674     -3.432324      0.723702
  H       1.222795     -1.871753      1.245262
  H       0.928466     -0.166644      3.062007
  H      -1.224636     -0.028502      4.258942
  H      -7.407003     -7.454328      4.233485
  H      -9.723077     -7.027865      4.913056
  H     -10.838266     -4.864263      4.348847
  H      -9.621344     -3.175608      3.020086
  H      -0.474755     -4.399074      5.535482
  H      -0.036262     -3.001337      7.487671
  H      -1.917900     -1.914420      8.726895
  H      -4.249924     -2.393111      8.059291
  N      -4.278659     -4.101202     -0.068940
  N      -4.654670     -4.850804     -1.113894
  H      -4.263138     -5.795401     -0.976341
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.153108862046
  N      -2.987868     -3.567394      1.873617
  C      -2.944270     -4.258403      0.586206
  C      -2.556523     -5.695337      0.872795
  N      -3.331093     -6.196548      2.044199
  C      -4.359514     -7.192760      1.646194
  C      -5.432149     -7.186921      2.705967
  N      -5.826460     -5.791683      2.857015
  Mo     -4.342571     -4.343866      3.175430
  N      -2.866941     -4.900849      4.451386
  C      -1.781833     -5.710860      3.896357
  C      -2.416163     -6.796633      3.058383
  H      -1.184741     -6.180274      4.691483
  H      -1.101672     -5.081703      3.294585
  H      -3.012784     -7.443508      3.714317
  H      -1.662625     -7.421595      2.553443
  H      -6.286202     -7.792072      2.366793
  H      -5.073804     -7.631092      3.653069
  H      -4.801682     -6.870438      0.696144
  H      -3.899603     -8.184915      1.512002
  H      -2.196852     -3.791348     -0.073405
  H      -4.407740     -3.101794     -0.316084
  H      -1.488517     -5.684396      1.124172
  H      -2.670263     -6.376144      0.017272
  C      -1.996187     -2.637172      2.163580
  C      -0.753723     -2.666509      1.481790
  C       0.267562     -1.781110      1.780902
  C       0.096578     -0.820269      2.788012
  C      -1.107331     -0.751146      3.461969
  C      -2.181142     -1.627179      3.174195
  C      -3.420752     -1.536890      3.902678
  O      -4.231835     -2.554933      3.937595
  C      -3.914226     -0.376701      4.630879
  F      -5.022860     -0.713590      5.362087
  S      -3.426801      1.179833      4.631307
  C      -7.135873     -5.554928      3.233439
  C      -7.885111     -6.511476      3.949986
  C      -9.193996     -6.256549      4.337413
  C      -9.816948     -5.044312      4.011082
  C      -9.123988     -4.105167      3.264036
  C      -7.792324     -4.334818      2.860555
  C      -7.073170     -3.363954      2.061184
  O      -5.816120     -3.317102      2.027825
  C      -7.759272     -2.348937      1.202179
  F      -8.990273     -2.757554      0.810353
  S      -7.164076     -0.912265      0.770474
  C      -2.631162     -4.232444      5.637330
  C      -1.314131     -4.013551      6.101672
  C      -1.063415     -3.203637      7.198854
  C      -2.115401     -2.596095      7.900279
  C      -3.419513     -2.863193      7.526559
  C      -3.712877     -3.696969      6.424100
  C      -5.069628     -4.091822      6.128372
  O      -5.466992     -4.469443      4.981438
  C      -6.104414     -4.221240      7.198386
  F      -7.339989     -4.223263      6.651264
  S      -5.904578     -4.416589      8.791255
  H      -0.557572     -3.430352      0.731426
  H       1.214629     -1.857463      1.244944
  H       0.909107     -0.143140      3.051690
  H      -1.243488     -0.015984      4.250976
  H      -7.415168     -7.446951      4.250431
  H      -9.733004     -7.005354      4.920037
  H     -10.836684     -4.841264      4.337111
  H      -9.608779     -3.166806      2.999480
  H      -0.470979     -4.410861      5.540243
  H      -0.029844     -3.008992      7.489231
  H      -1.909412     -1.918094      8.727759
  H      -4.242486     -2.397141      8.063633
  N      -4.265310     -4.097716     -0.089599
  N      -4.627515     -4.844764     -1.138617
  H      -4.224961     -5.784573     -1.001746
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.154259713587
  N      -2.987982     -3.572803      1.876505
  C      -2.942180     -4.256235      0.586270
  C      -2.564214     -5.697269      0.871282
  N      -3.336780     -6.194956      2.046203
  C      -4.367516     -7.190015      1.646924
  C      -5.434847     -7.190626      2.712234
  N      -5.825844     -5.795574      2.871047
  Mo     -4.337316     -4.354197      3.183189
  N      -2.865505     -4.909889      4.457805
  C      -1.781654     -5.718719      3.897798
  C      -2.418329     -6.800379      3.055830
  H      -1.183415     -6.192260      4.689723
  H      -1.102469     -5.087165      3.297324
  H      -3.013277     -7.450855      3.709684
  H      -1.666266     -7.422715      2.545677
  H      -6.291066     -7.794083      2.375653
  H      -5.071014     -7.638371      3.655522
  H      -4.814698     -6.858818      0.702205
  H      -3.907388     -8.180485      1.501968
  H      -2.186022     -3.791389     -0.064581
  H      -4.430446     -3.097847     -0.305863
  H      -1.494480     -5.695673      1.115539
  H      -2.688100     -6.379151      0.018031
  C      -2.002673     -2.633794      2.164868
  C      -0.759239     -2.659097      1.484522
  C       0.256762     -1.766094      1.778846
  C       0.079647     -0.800946      2.780624
  C      -1.123489     -0.738399      3.456394
  C      -2.191740     -1.623164      3.174147
  C      -3.429475     -1.541159      3.906724
  O      -4.236350     -2.562947      3.935154
  C      -3.926963     -0.389101      4.644555
  F      -5.036230     -0.736309      5.370996
  S      -3.444733      1.169034      4.663554
  C      -7.134021     -5.551899      3.243038
  C      -7.889273     -6.502650      3.961315
  C      -9.196182     -6.238208      4.347728
  C      -9.811089     -5.022266      4.018189
  C      -9.113264     -4.090388      3.267096
  C      -7.783091     -4.329777      2.862827
  C      -7.061290     -3.372529      2.049076
  O      -5.803878     -3.330591      2.008805
  C      -7.747294     -2.368307      1.177236
  F      -8.962655     -2.796681      0.758380
  S      -7.141180     -0.947484      0.709166
  C      -2.627333     -4.240305      5.642889
  C      -1.309883     -4.022443      6.105617
  C      -1.057407     -3.210407      7.201086
  C      -2.107991     -2.600809      7.902525
  C      -3.412731     -2.868232      7.530958
  C      -3.707702     -3.702732      6.429517
  C      -5.066671     -4.092939      6.135728
  O      -5.469540     -4.470486      4.991904
  C      -6.100303     -4.214565      7.209443
  F      -7.337171     -4.191682      6.666910
  S      -5.894173     -4.450565      8.795369
  H      -0.556838     -3.426711      0.739641
  H       1.204512     -1.840206      1.243771
  H       0.887214     -0.116169      3.039792
  H      -1.264277     -0.000916      4.242428
  H      -7.423877     -7.439709      4.264321
  H      -9.740072     -6.981227      4.933241
  H     -10.829155     -4.811687      4.344682
  H      -9.592673     -3.150315      2.999222
  H      -0.467742     -4.422479      5.544572
  H      -0.023383     -3.016410      7.490310
  H      -1.900631     -1.921530      8.728588
  H      -4.234777     -2.401055      8.068609
  N      -4.254142     -4.093564     -0.105944
  N      -4.606857     -4.832362     -1.160760
  H      -4.195189     -5.769228     -1.032264
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.155224545837
  N      -2.986261     -3.579493      1.878880
  C      -2.936936     -4.257847      0.587547
  C      -2.568444     -5.702235      0.871503
  N      -3.339963     -6.195780      2.049465
  C      -4.373044     -7.189216      1.648445
  C      -5.436637     -7.195604      2.717528
  N      -5.823667     -5.800605      2.884970
  Mo     -4.331258     -4.365588      3.190219
  N      -2.862999     -4.918550      4.464150
  C      -1.780396     -5.727430      3.901134
  C      -2.419196     -6.805756      3.055918
  H      -1.182367     -6.204493      4.691236
  H      -1.100864     -5.094856      3.302018
  H      -3.013271     -7.458869      3.707906
  H      -1.668344     -7.426160      2.541847
  H      -6.294943     -7.796338      2.381544
  H      -5.069472     -7.647952      3.657284
  H      -4.823476     -6.849658      0.708215
  H      -3.913204     -8.178345      1.494061
  H      -2.174083     -3.795796     -0.057208
  H      -4.450010     -3.099850     -0.290051
  H      -1.497301     -5.710349      1.109439
  H      -2.703040     -6.384194      0.019980
  C      -2.007928     -2.631364      2.165222
  C      -0.763382     -2.652566      1.486572
  C       0.246528     -1.750964      1.775273
  C       0.062209     -0.780496      2.770490
  C      -1.140343     -0.724428      3.447644
  C      -2.202278     -1.618978      3.171820
  C      -3.438520     -1.545228      3.907753
  O      -4.240506     -2.571207      3.931087
  C      -3.940728     -0.400926      4.654012
  F      -5.051624     -0.757914      5.374254
  S      -3.463131      1.158380      4.692390
  C      -7.131233     -5.549670      3.250479
  C      -7.894205     -6.495166      3.967957
  C      -9.199522     -6.221092      4.351884
  C      -9.805276     -5.000755      4.019894
  C      -9.100960     -4.075676      3.267000
  C      -7.771768     -4.324706      2.864107
  C      -7.047606     -3.381025      2.036636
  O      -5.789904     -3.344887      1.988095
  C      -7.734566     -2.386847      1.154132
  F      -8.955577     -2.813818      0.750257
  S      -7.131239     -0.968468      0.674330
  C      -2.623014     -4.246910      5.648040
  C      -1.305336     -4.029132      6.109165
  C      -1.051722     -3.215255      7.203283
  C      -2.101374     -2.604861      7.905101
  C      -3.406544     -2.873322      7.535450
  C      -3.702484     -3.708049      6.434464
  C      -5.063677     -4.093098      6.141728
  O      -5.471540     -4.471047      5.000958
  C      -6.097177     -4.205790      7.218094
  F      -7.334271     -4.150894      6.679580
  S      -5.887706     -4.489624      8.795064
  H      -0.554298     -3.424559      0.748046
  H       1.195169     -1.822679      1.241443
  H       0.864166     -0.087222      3.024471
  H      -1.286509      0.016236      4.229693
  H      -7.434565     -7.434594      4.272766
  H      -9.749616     -6.959094      4.937954
  H     -10.822069     -4.782581      4.345383
  H      -9.574287     -3.133496      2.995713
  H      -0.463920     -4.431396      5.548570
  H      -0.017403     -3.021400      7.491557
  H      -1.893200     -1.924802      8.730302
  H      -4.227988     -2.406311      8.074264
  N      -4.241014     -4.093636     -0.119151
  N      -4.587946     -4.819631     -1.180580
  H      -4.168244     -5.755047     -1.067309
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.156062774379
  N      -2.984795     -3.585657      1.881223
  C      -2.930789     -4.260784      0.590374
  C      -2.570058     -5.707688      0.871794
  N      -3.341320     -6.198343      2.051556
  C      -4.376730     -7.189278      1.647462
  C      -5.438293     -7.201603      2.718532
  N      -5.821023     -5.806768      2.896698
  Mo     -4.326106     -4.377779      3.196095
  N      -2.859999     -4.927593      4.468570
  C      -1.778636     -5.737141      3.903771
  C      -2.419373     -6.812659      3.055676
  H      -1.181822     -6.217346      4.693038
  H      -1.097735     -5.104509      3.306158
  H      -3.013285     -7.467803      3.705776
  H      -1.669380     -7.431502      2.538625
  H      -6.298531     -7.798347      2.380512
  H      -5.070032     -7.660302      3.654723
  H      -4.828499     -6.841354      0.710904
  H      -3.917690     -8.177371      1.484449
  H      -2.164611     -3.800629     -0.051686
  H      -4.468747     -3.105855     -0.264392
  H      -1.497846     -5.725475      1.104316
  H      -2.715701     -6.387002      0.020016
  C      -2.013683     -2.628833      2.165984
  C      -0.767954     -2.645534      1.489102
  C       0.235701     -1.735595      1.772927
  C       0.043905     -0.760603      2.762278
  C      -1.158257     -0.711080      3.440400
  C      -2.213904     -1.614952      3.170081
  C      -3.449038     -1.549799      3.908574
  O      -4.245500     -2.580362      3.927486
  C      -3.956442     -0.413525      4.663280
  F      -5.068549     -0.780899      5.377474
  S      -3.482457      1.146298      4.723964
  C      -7.128298     -5.549434      3.255496
  C      -7.898694     -6.491626      3.969857
  C      -9.201863     -6.208878      4.353644
  C      -9.798083     -4.982740      4.024253
  C      -9.087856     -4.062578      3.271411
  C      -7.760544     -4.320648      2.866608
  C      -7.035238     -3.388866      2.026289
  O      -5.777153     -3.358905      1.967927
  C      -7.723138     -2.402679      1.135968
  F      -8.947065     -2.829174      0.740183
  S      -7.112432     -0.996501      0.628921
  C      -2.618426     -4.253703      5.651293
  C      -1.300673     -4.034402      6.110441
  C      -1.046798     -3.220055      7.204494
  C      -2.096286     -2.612531      7.908819
  C      -3.401601     -2.883363      7.541008
  C      -3.697341     -3.715151      6.437917
  C      -5.060419     -4.094616      6.145978
  O      -5.473234     -4.473608      5.008414
  C      -6.093086     -4.196804      7.225483
  F      -7.329863     -4.064599      6.700867
  S      -5.877964     -4.493005      8.798762
  H      -0.552425     -3.421400      0.756459
  H       1.185389     -1.804462      1.240562
  H       0.840267     -0.059311      3.011871
  H      -1.309802      0.032016      4.219141
  H      -7.444884     -7.434369      4.273446
  H      -9.757670     -6.943664      4.938372
  H     -10.812838     -4.757215      4.351115
  H      -9.554999     -3.117133      3.000956
  H      -0.459595     -4.436992      5.549493
  H      -0.012388     -3.025382      7.491905
  H      -1.888125     -1.933683      8.734984
  H      -4.223257     -2.420595      8.083582
  N      -4.229532     -4.095910     -0.127047
  N      -4.575636     -4.802995     -1.195749
  H      -4.148574     -5.738327     -1.107501
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.156896285180
  N      -2.981848     -3.591574      1.883980
  C      -2.921852     -4.267325      0.596396
  C      -2.567659     -5.715585      0.875572
  N      -3.340682     -6.203013      2.055626
  C      -4.378895     -7.190118      1.647489
  C      -5.440842     -7.206401      2.718233
  N      -5.818256     -5.811448      2.907541
  Mo     -4.321501     -4.388339      3.201256
  N      -2.856806     -4.934298      4.472851
  C      -1.777143     -5.746923      3.909304
  C      -2.420038     -6.820786      3.059794
  H      -1.183400     -6.229222      4.699781
  H      -1.092980     -5.116630      3.312837
  H      -3.015595     -7.475823      3.708541
  H      -1.670728     -7.439946      2.542202
  H      -6.303112     -7.797584      2.375733
  H      -5.074498     -7.672481      3.651462
  H      -4.829151     -6.834818      0.712795
  H      -3.921802     -8.178091      1.478355
  H      -2.155252     -3.809148     -0.046688
  H      -4.483419     -3.118293     -0.228787
  H      -1.494945     -5.742983      1.104643
  H      -2.724078     -6.390054      0.021876
  C      -2.017497     -2.626997      2.166558
  C      -0.770502     -2.640423      1.491608
  C       0.226946     -1.722108      1.769629
  C       0.027390     -0.741199      2.751635
  C      -1.174729     -0.696575      3.429967
  C      -2.224104     -1.609963      3.166327
  C      -3.458656     -1.552014      3.906238
  O      -4.249606     -2.587109      3.922888
  C      -3.971322     -0.422379      4.667218
  F      -5.086529     -0.798036      5.373273
  S      -3.500620      1.137639      4.747939
  C      -7.125429     -5.547393      3.259245
  C      -7.903539     -6.486449      3.969896
  C      -9.204277     -6.194811      4.354484
  C      -9.790280     -4.962251      4.029324
  C      -9.073888     -4.046799      3.277037
  C      -7.748928     -4.314145      2.869481
  C      -7.023223     -3.393766      2.016674
  O      -5.764779     -3.370786      1.947491
  C      -7.712291     -2.414345      1.120436
  F      -8.951806     -2.825191      0.757505
  S      -7.097046     -1.017619      0.591321
  C      -2.614055     -4.256774      5.653764
  C      -1.296253     -4.035192      6.110630
  C      -1.042170     -3.219508      7.203977
  C      -2.091520     -2.614000      7.910046
  C      -3.396954     -2.887303      7.544105
  C      -3.692593     -3.718407      6.440486
  C      -5.057348     -4.092962      6.149170
  O      -5.474178     -4.474204      5.014713
  C      -6.091255     -4.184455      7.229776
  F      -7.325444     -4.029132      6.706573
  S      -5.878327     -4.550603      8.787754
  H      -0.549102     -3.420913      0.765586
  H       1.177807     -1.788799      1.239041
  H       0.818186     -0.031805      2.996082
  H      -1.331849      0.050444      4.203868
  H      -7.456184     -7.433062      4.271239
  H      -9.765969     -6.926914      4.936967
  H     -10.802623     -4.728928      4.358244
  H      -9.534456     -3.097514      3.008561
  H      -0.455523     -4.438465      5.549536
  H      -0.007657     -3.023491      7.490172
  H      -1.883422     -1.935426      8.736455
  H      -4.218563     -2.427463      8.089461
  N      -4.217565     -4.102845     -0.128871
  N      -4.567455     -4.787065     -1.204099
  H      -4.133634     -5.722575     -1.148837
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.157578510628
  N      -2.979472     -3.595832      1.886467
  C      -2.912392     -4.273717      0.603079
  C      -2.563023     -5.722625      0.879563
  N      -3.339764     -6.208163      2.058023
  C      -4.380500     -7.190789      1.643992
  C      -5.444086     -7.210728      2.713110
  N      -5.815973     -5.815786      2.914543
  Mo     -4.318423     -4.397441      3.204546
  N      -2.854024     -4.939797      4.474917
  C      -1.776742     -5.757032      3.913753
  C      -2.422425     -6.829278      3.063596
  H      -1.186869     -6.241130      4.706158
  H      -1.088453     -5.130371      3.318125
  H      -3.020949     -7.482579      3.711389
  H      -1.674143     -7.450322      2.546823
  H      -6.308403     -7.795413      2.364673
  H      -5.080888     -7.685377      3.643142
  H      -4.827697     -6.828941      0.710073
  H      -3.925609     -8.178991      1.470170
  H      -2.146213     -3.817055     -0.041880
  H      -4.497269     -3.132088     -0.188534
  H      -1.490413     -5.758253      1.107573
  H      -2.727517     -6.390979      0.022597
  C      -2.021172     -2.624703      2.167645
  C      -0.772711     -2.634708      1.495091
  C       0.218287     -1.708058      1.767908
  C       0.010264     -0.721336      2.742355
  C      -1.192324     -0.681376      3.419997
  C      -2.234919     -1.604476      3.162736
  C      -3.469239     -1.553569      3.903425
  O      -4.254469     -2.593380      3.918415
  C      -3.986949     -0.430194      4.669933
  F      -5.106608     -0.812704      5.366287
  S      -3.519673      1.129949      4.768263
  C      -7.122759     -5.545803      3.261561
  C      -7.906525     -6.482035      3.970000
  C      -9.203739     -6.181759      4.359203
  C      -9.780107     -4.942544      4.041122
  C      -9.059763     -4.031315      3.287807
  C      -7.738795     -4.308179      2.872679
  C      -7.014047     -3.398483      2.007012
  O      -5.755444     -3.382270      1.927489
  C      -7.703964     -2.426841      1.103565
  F      -8.956690     -2.822704      0.770059
  S      -7.075915     -1.051070      0.534050
  C      -2.610400     -4.259894      5.654502
  C      -1.292535     -4.037117      6.109800
  C      -1.038319     -3.222907      7.204417
  C      -2.087554     -2.621249      7.913877
  C      -3.393035     -2.895442      7.548654
  C      -3.688569     -3.722865      6.442173
  C      -5.054454     -4.092695      6.151014
  O      -5.474757     -4.476661      5.019605
  C      -6.089428     -4.176057      7.232696
  F      -7.319138     -3.972050      6.717217
  S      -5.878312     -4.587455      8.778809
  H      -0.545397     -3.419196      0.775210
  H       1.170442     -1.772138      1.239332
  H       0.795231     -0.003872      2.981992
  H      -1.355727      0.069939      4.188470
  H      -7.464762     -7.432494      4.267642
  H      -9.769596     -6.911452      4.940654
  H     -10.788735     -4.701291      4.375675
  H      -9.514044     -3.077737      3.024236
  H      -0.452148     -4.439818      5.547703
  H      -0.003736     -3.026326      7.489954
  H      -1.879468     -1.945698      8.742745
  H      -4.214553     -2.440036      8.097977
  N      -4.205501     -4.109662     -0.128812
  N      -4.558920     -4.772043     -1.209315
  H      -4.115377     -5.704496     -1.187365
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.158219663463
  N      -2.977714     -3.597856      1.888171
  C      -2.903139     -4.279471      0.609640
  C      -2.556776     -5.728453      0.883569
  N      -3.339211     -6.213014      2.058865
  C      -4.382089     -7.191062      1.638396
  C      -5.448367     -7.213321      2.704831
  N      -5.814565     -5.818403      2.917070
  Mo     -4.317287     -4.403170      3.205221
  N      -2.852075     -4.942464      4.474474
  C      -1.777752     -5.765628      3.916655
  C      -2.426913     -6.836755      3.067218
  H      -1.191977     -6.250734      4.711537
  H      -1.085011     -5.143771      3.321097
  H      -3.029476     -7.486345      3.715014
  H      -1.680164     -7.461612      2.552788
  H      -6.314790     -7.791172      2.350212
  H      -5.089137     -7.696335      3.631977
  H      -4.825103     -6.824629      0.704085
  H      -3.929580     -8.180000      1.462255
  H      -2.137867     -3.823957     -0.037656
  H      -4.510804     -3.146447     -0.145219
  H      -1.484847     -5.770105      1.113166
  H      -2.725491     -6.390809      0.022710
  C      -2.024034     -2.622009      2.168753
  C      -0.773701     -2.629790      1.499580
  C       0.211698     -1.696247      1.768688
  C      -0.004532     -0.704175      2.735866
  C      -1.208332     -0.667391      3.411478
  C      -2.244986     -1.598587      3.159080
  C      -3.479725     -1.553499      3.899667
  O      -4.259620     -2.597719      3.913721
  C      -4.002206     -0.435778      4.670664
  F      -5.120034     -0.826928      5.366196
  S      -3.535219      1.123238      4.788626
  C      -7.120594     -5.543562      3.262731
  C      -7.907229     -6.477187      3.971372
  C      -9.200470     -6.169538      4.367667
  C      -9.769228     -4.924857      4.056802
  C      -9.047664     -4.017425      3.300201
  C      -7.731433     -4.302659      2.875149
  C      -7.009126     -3.403016      1.996217
  O      -5.750408     -3.392157      1.908413
  C      -7.700222     -2.441681      1.083351
  F      -8.968735     -2.817387      0.788108
  S      -7.056559     -1.095911      0.459819
  C      -2.607734     -4.261402      5.653070
  C      -1.289644     -4.038314      6.107382
  C      -1.035151     -3.227362      7.204353
  C      -2.084129     -2.630093      7.918060
  C      -3.389621     -2.903609      7.552772
  C      -3.685334     -3.725763      6.442265
  C      -5.051471     -4.092130      6.151433
  O      -5.474580     -4.479392      5.022986
  C      -6.087941     -4.167802      7.233850
  F      -7.312017     -3.920010      6.725864
  S      -5.879858     -4.617875      8.768801
  H      -0.540971     -3.417775      0.785273
  H       1.165483     -1.758424      1.242879
  H       0.775352      0.019952      2.971962
  H      -1.377715      0.088076      4.174567
  H      -7.469443     -7.430799      4.264916
  H      -9.768425     -6.897074      4.949726
  H     -10.773634     -4.676622      4.398834
  H      -9.497114     -3.060293      3.041803
  H      -0.449676     -4.439583      5.543605
  H      -0.000464     -3.030930      7.489557
  H      -1.875752     -1.959236      8.750620
  H      -4.210963     -2.452884      8.106392
  N      -4.193773     -4.115775     -0.127474
  N      -4.549322     -4.760378     -1.211406
  H      -4.090910     -5.685682     -1.218951
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.158883629700
  N      -2.976352     -3.597211      1.890253
  C      -2.895532     -4.282511      0.616004
  C      -2.550671     -5.731551      0.886747
  N      -3.339378     -6.216403      2.057964
  C      -4.383908     -7.190034      1.631355
  C      -5.453300     -7.213402      2.694731
  N      -5.814078     -5.818521      2.915569
  Mo     -4.317918     -4.404792      3.204129
  N      -2.850727     -4.943206      4.472201
  C      -1.779606     -5.772233      3.917244
  C      -2.432668     -6.842368      3.069245
  H      -1.197230     -6.257913      4.714257
  H      -1.082975     -5.155155      3.321233
  H      -3.039477     -7.487263      3.717783
  H      -1.687944     -7.472073      2.557664
  H      -6.321782     -7.784778      2.334626
  H      -5.098059     -7.703868      3.619430
  H      -4.822445     -6.820735      0.695976
  H      -3.933821     -8.180053      1.454665
  H      -2.131456     -3.827282     -0.033483
  H      -4.525259     -3.157878     -0.098518
  H      -1.479668     -5.776960      1.119325
  H      -2.720211     -6.388897      0.022081
  C      -2.025189     -2.619223      2.171651
  C      -0.772903     -2.626239      1.506370
  C       0.208497     -1.688066      1.773779
  C      -0.014619     -0.691868      2.735028
  C      -1.220181     -0.656530      3.407649
  C      -2.252442     -1.593340      3.158121
  C      -3.488302     -1.552221      3.897690
  O      -4.264300     -2.599911      3.910684
  C      -4.015164     -0.438895      4.671285
  F      -5.145564     -0.830981      5.346586
  S      -3.559689      1.123628      4.789579
  C      -7.118995     -5.540054      3.263661
  C      -7.905271     -6.471338      3.975469
  C      -9.194459     -6.158284      4.380560
  C      -9.758549     -4.910052      4.075679
  C      -9.038834     -4.005835      3.313396
  C      -7.727527     -4.297365      2.877222
  C      -7.008751     -3.406912      1.985110
  O      -5.749786     -3.399096      1.892741
  C      -7.700471     -2.460494      1.058137
  F      -8.985560     -2.811321      0.807440
  S      -7.039529     -1.155429      0.367245
  C      -2.605322     -4.263418      5.650638
  C      -1.286544     -4.041751      6.104304
  C      -1.030856     -3.235738      7.204369
  C      -2.078919     -2.642333      7.923079
  C      -3.384621     -2.913387      7.557760
  C      -3.681702     -3.729303      6.442734
  C      -5.047632     -4.092386      6.152169
  O      -5.473135     -4.481934      5.026114
  C      -6.085958     -4.161930      7.235001
  F      -7.303351     -3.872721      6.734660
  S      -5.882219     -4.644534      8.759929
  H      -0.536035     -3.416739      0.796210
  H       1.163994     -1.749161      1.251023
  H       0.761512      0.036868      2.969229
  H      -1.394482      0.102473      4.166087
  H      -7.469283     -7.426915      4.265346
  H      -9.762087     -6.883888      4.965289
  H     -10.758652     -4.656418      4.426227
  H      -9.485579     -3.046430      3.059515
  H      -0.447423     -4.441023      5.537845
  H       0.004171     -3.040454      7.489071
  H      -1.869285     -1.976921      8.759641
  H      -4.205230     -2.466200      8.115424
  N      -4.183949     -4.118159     -0.123912
  N      -4.540671     -4.749703     -1.210103
  H      -4.061993     -5.663941     -1.241846
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.159603638965
  N      -2.976356     -3.594542      1.891667
  C      -2.891373     -4.283417      0.620752
  C      -2.546171     -5.732591      0.888411
  N      -3.340597     -6.218378      2.055649
  C      -4.385773     -7.188832      1.624485
  C      -5.458482     -7.211581      2.684676
  N      -5.814872     -5.816577      2.909836
  Mo     -4.321012     -4.402049      3.200387
  N      -2.850992     -4.941166      4.468128
  C      -1.782627     -5.775217      3.915588
  C      -2.439146     -6.845148      3.069937
  H      -1.202400     -6.260527      4.714289
  H      -1.083315     -5.162279      3.318479
  H      -3.049687     -7.484835      3.720138
  H      -1.696514     -7.480174      2.561706
  H      -6.328615     -7.778059      2.320790
  H      -5.106723     -7.707072      3.608035
  H      -4.820099     -6.819272      0.687307
  H      -3.937656     -8.180154      1.449581
  H      -2.128669     -3.827503     -0.030552
  H      -4.542230     -3.166686     -0.050562
  H      -1.476029     -5.778918      1.124294
  H      -2.713270     -6.387591      0.021352
  C      -2.026019     -2.616197      2.174369
  C      -0.772180     -2.622970      1.512669
  C       0.206209     -1.681438      1.779740
  C      -0.022705     -0.682217      2.736338
  C      -1.230178     -0.647601      3.405803
  C      -2.258681     -1.588670      3.157721
  C      -3.495641     -1.549825      3.895956
  O      -4.269226     -2.599974      3.908424
  C      -4.023353     -0.439496      4.672020
  F      -5.141975     -0.839258      5.363035
  S      -3.559158      1.119201      4.808121
  C      -7.118684     -5.535816      3.263374
  C      -7.901247     -6.464475      3.982111
  C      -9.187064     -6.148473      4.395726
  C      -9.750411     -4.899725      4.092662
  C      -9.035528     -3.998608      3.321855
  C      -7.728447     -4.293748      2.875790
  C      -7.013410     -3.412032      1.970844
  O      -5.753890     -3.404142      1.880152
  C      -7.703489     -2.486203      1.023575
  F      -9.004138     -2.807557      0.818930
  S      -7.023375     -1.234055      0.254818
  C      -2.604601     -4.264206      5.646869
  C      -1.284847     -4.045148      6.100648
  C      -1.027493     -3.244506      7.203715
  C      -2.074246     -2.653533      7.927066
  C      -3.380200     -2.920685      7.561517
  C      -3.679448     -3.730703      6.442322
  C      -5.044627     -4.091358      6.152108
  O      -5.471547     -4.482715      5.027845
  C      -6.085049     -4.155779      7.234960
  F      -7.295583     -3.831672      6.741080
  S      -5.886845     -4.663697      8.751832
  H      -0.532220     -3.414850      0.805074
  H       1.163198     -1.741501      1.259688
  H       0.750458      0.049955      2.969549
  H      -1.408749      0.114475      4.160249
  H      -7.464390     -7.420035      4.270731
  H      -9.751885     -6.871894      4.985796
  H     -10.746923     -4.642754      4.450914
  H      -9.482342     -3.039058      3.069530
  H      -0.446698     -4.442500      5.531442
  H       0.007985     -3.051248      7.488106
  H      -1.862675     -1.993420      8.767303
  H      -4.199843     -2.475523      8.122315
  N      -4.178015     -4.117791     -0.118502
  N      -4.535046     -4.742830     -1.205469
  H      -4.030468     -5.642133     -1.253729
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.160304404676
  N      -2.976550     -3.590899      1.893059
  C      -2.891019     -4.280196      0.622426
  C      -2.545119     -5.730191      0.888450
  N      -3.342386     -6.217287      2.053189
  C      -4.387548     -7.186083      1.619666
  C      -5.462095     -7.208261      2.678289
  N      -5.815516     -5.813134      2.905043
  Mo     -4.323561     -4.397593      3.197190
  N      -2.851074     -4.939303      4.465331
  C      -1.784738     -5.775932      3.912772
  C      -2.443968     -6.845135      3.068705
  H      -1.204666     -6.261409      4.711380
  H      -1.084695     -5.164809      3.314675
  H      -3.056950     -7.481149      3.720238
  H      -1.703381     -7.484140      2.562364
  H      -6.333454     -7.772034      2.313154
  H      -5.111936     -7.706466      3.600925
  H      -4.819711     -6.816355      0.681648
  H      -3.940418     -8.178089      1.445720
  H      -2.128921     -3.822883     -0.029157
  H      -4.565116     -3.171428     -0.005597
  H      -1.475235     -5.775953      1.125792
  H      -2.709222     -6.386506      0.021840
  C      -2.026267     -2.612867      2.177049
  C      -0.772043     -2.620131      1.516952
  C       0.205003     -1.676980      1.783697
  C      -0.026756     -0.676489      2.738095
  C      -1.235176     -0.641977      3.406243
  C      -2.262171     -1.584773      3.158870
  C      -3.499747     -1.547704      3.897187
  O      -4.272340     -2.599584      3.908432
  C      -4.028242     -0.440598      4.676150
  F      -5.147722     -0.843237      5.364622
  S      -3.570452      1.120296      4.811544
  C      -7.117965     -5.530466      3.265034
  C      -7.895709     -6.455504      3.993185
  C      -9.179439     -6.137875      4.412196
  C      -9.744605     -4.891194      4.104955
  C      -9.035057     -3.994058      3.324213
  C      -7.730519     -4.291036      2.872695
  C      -7.017977     -3.418333      1.956025
  O      -5.757446     -3.407522      1.872159
  C      -7.704569     -2.516025      0.986124
  F      -9.019754     -2.801380      0.829081
  S      -7.005452     -1.325617      0.137475
  C      -2.603497     -4.266521      5.645223
  C      -1.282743     -4.051544      6.100156
  C      -1.023540     -3.256991      7.206662
  C      -2.068808     -2.668011      7.934560
  C      -3.375005     -2.930428      7.568308
  C      -3.676585     -3.733282      6.444198
  C      -5.041440     -4.090419      6.153896
  O      -5.469457     -4.482145      5.030961
  C      -6.083224     -4.149671      7.237126
  F      -7.287155     -3.795794      6.748736
  S      -5.892038     -4.683124      8.745605
  H      -0.530964     -3.412684      0.810391
  H       1.162652     -1.736537      1.264815
  H       0.744987      0.057380      2.970776
  H      -1.415472      0.121748      4.158502
  H      -7.456509     -7.409359      4.284022
  H      -9.740807     -6.858130      5.009404
  H     -10.739072     -4.632261      4.467567
  H      -9.483753     -3.036409      3.068468
  H      -0.445472     -4.447220      5.528533
  H       0.012437     -3.066922      7.491470
  H      -1.855083     -2.013534      8.778667
  H      -4.193857     -2.487135      8.132025
  N      -4.176183     -4.112346     -0.113529
  N      -4.533925     -4.734419     -1.201868
  H      -4.001104     -5.616912     -1.262397
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.160975207858
  N      -2.977008     -3.587819      1.894026
  C      -2.893454     -4.275074      0.621140
  C      -2.547435     -5.726308      0.887740
  N      -3.344653     -6.214374      2.051546
  C      -4.389564     -7.183220      1.617698
  C      -5.464410     -7.205099      2.676315
  N      -5.815949     -5.809782      2.903039
  Mo     -4.325044     -4.393973      3.195345
  N      -2.851278     -4.938720      4.464538
  C      -1.785961     -5.775323      3.910103
  C      -2.446753     -6.843523      3.066592
  H      -1.204470     -6.261535      4.707206
  H      -1.086849     -5.163690      3.311391
  H      -3.060806     -7.477988      3.718652
  H      -1.707674     -7.484449      2.560448
  H      -6.336636     -7.767894      2.311715
  H      -5.114576     -7.704186      3.598729
  H      -4.821734     -6.813196      0.679823
  H      -3.942355     -8.175152      1.443538
  H      -2.131091     -3.816665     -0.029509
  H      -4.592767     -3.175107      0.035864
  H      -1.477321     -5.771301      1.124702
  H      -2.709821     -6.385951      0.023355
  C      -2.027283     -2.609186      2.178656
  C      -0.773471     -2.615954      1.518348
  C       0.202325     -1.671074      1.784037
  C      -0.031195     -0.670054      2.737389
  C      -1.239447     -0.636753      3.406134
  C      -2.264940     -1.581604      3.160333
  C      -3.501744     -1.546908      3.900377
  O      -4.273918     -2.600180      3.909988
  C      -4.028772     -0.443435      4.684375
  F      -5.146878     -0.848950      5.373845
  S      -3.574768      1.118689      4.820571
  C      -7.117166     -5.525023      3.267889
  C      -7.890725     -6.445398      4.005995
  C      -9.173277     -6.126080      4.427495
  C      -9.740457     -4.882339      4.112626
  C      -9.035144     -3.990263      3.321910
  C      -7.732117     -4.289092      2.868006
  C      -7.019846     -3.425800      1.941139
  O      -5.757788     -3.411258      1.867612
  C      -7.699753     -2.550433      0.945416
  F      -9.027769     -2.792234      0.834072
  S      -6.980093     -1.432664      0.015955
  C      -2.602455     -4.269845      5.645812
  C      -1.281021     -4.058884      6.102089
  C      -1.020284     -3.269656      7.211725
  C      -2.064265     -2.682100      7.943151
  C      -3.370679     -2.940391      7.575919
  C      -3.673994     -3.736981      6.447597
  C      -5.039323     -4.090141      6.156874
  O      -5.468145     -4.481601      5.035044
  C      -6.081998     -4.144518      7.240315
  F      -7.279271     -3.762761      6.756847
  S      -5.899676     -4.705834      8.739276
  H      -0.531714     -3.408795      0.812268
  H       1.159941     -1.729520      1.264940
  H       0.739174      0.065668      2.968935
  H      -1.420735      0.127950      4.157210
  H      -7.449146     -7.396829      4.301427
  H      -9.731834     -6.842162      5.032337
  H     -10.733745     -4.621432      4.477201
  H      -9.485562     -3.035173      3.060404
  H      -0.444315     -4.453394      5.528809
  H       0.016098     -3.082733      7.497274
  H      -1.848763     -2.032324      8.790451
  H      -4.189057     -2.498765      8.141840
  N      -4.177899     -4.103970     -0.109428
  N      -4.538017     -4.722443     -1.199487
  H      -3.978784     -5.588005     -1.273633
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.161642857379
  N      -2.978214     -3.584841      1.894739
  C      -2.898504     -4.268359      0.617786
  C      -2.552620     -5.720864      0.886964
  N      -3.347281     -6.209755      2.051173
  C      -4.391910     -7.180160      1.618796
  C      -5.465497     -7.202126      2.678861
  N      -5.816210     -5.806607      2.904681
  Mo     -4.325513     -4.391179      3.195528
  N      -2.850998     -4.938682      4.465710
  C      -1.786011     -5.773282      3.907848
  C      -2.447537     -6.840350      3.064125
  H      -1.201859     -6.260741      4.702271
  H      -1.089119     -5.159421      3.308739
  H      -3.061310     -7.475235      3.716049
  H      -1.709522     -7.481220      2.556394
  H      -6.338286     -7.765233      2.315997
  H      -5.114975     -7.700821      3.601333
  H      -4.826166     -6.810004      0.681949
  H      -3.943579     -8.171302      1.443445
  H      -2.135304     -3.809417     -0.031303
  H      -4.624584     -3.178044      0.073765
  H      -1.481953     -5.764639      1.122237
  H      -2.714486     -6.384382      0.025309
  C      -2.029471     -2.604931      2.179015
  C      -0.777336     -2.610203      1.515740
  C       0.197819     -1.664076      1.779436
  C      -0.035266     -0.663803      2.733732
  C      -1.241850     -0.632527      3.405632
  C      -2.266778     -1.578842      3.162167
  C      -3.501623     -1.546934      3.905696
  O      -4.273784     -2.601189      3.913511
  C      -4.026512     -0.447595      4.696205
  F      -5.141909     -0.856963      5.388111
  S      -3.576252      1.115562      4.834732
  C      -7.116790     -5.519662      3.271861
  C      -7.887510     -6.434733      4.019136
  C      -9.170000     -6.113712      4.439776
  C      -9.738911     -4.873464      4.114555
  C      -9.036068     -3.987022      3.314927
  C      -7.733289     -4.287641      2.862239
  C      -7.018727     -3.434047      1.927098
  O      -5.754718     -3.415534      1.867587
  C      -7.687378     -2.588443      0.902553
  F      -9.026467     -2.775844      0.834070
  S      -6.943566     -1.558547     -0.109137
  C      -2.600836     -4.273432      5.648614
  C      -1.279028     -4.065447      6.105733
  C      -1.017256     -3.281149      7.218561
  C      -2.060349     -2.695922      7.953353
  C      -3.366959     -2.951443      7.585187
  C      -3.671176     -3.742056      6.452883
  C      -5.037606     -4.091284      6.161646
  O      -5.467334     -4.481824      5.040676
  C      -6.080548     -4.141580      7.245222
  F      -7.271390     -3.733469      6.766835
  S      -5.907423     -4.730724      8.734087
  H      -0.536228     -3.402676      0.808919
  H       1.154362     -1.720949      1.258133
  H       0.734358      0.073282      2.963622
  H      -1.422362      0.131911      4.157175
  H      -7.443934     -7.383309      4.321046
  H      -9.726975     -6.825068      5.051650
  H     -10.732046     -4.610653      4.478339
  H      -9.487766     -3.034842      3.045842
  H      -0.442541     -4.458358      5.530988
  H       0.019408     -3.096668      7.504825
  H      -1.843686     -2.050461      8.803679
  H      -4.185263     -2.512412      8.153439
  N      -4.183544     -4.093138     -0.105441
  N      -4.547946     -4.706647     -1.196922
  H      -3.965416     -5.555830     -1.287769
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.162259286362
  N      -2.980173     -3.582696      1.895144
  C      -2.905433     -4.261542      0.612912
  C      -2.559981     -5.715029      0.886934
  N      -3.350245     -6.204415      2.052705
  C      -4.394724     -7.177664      1.623305
  C      -5.465594     -7.200024      2.686126
  N      -5.816462     -5.804296      2.910537
  Mo     -4.324909     -4.390097      3.198314
  N      -2.849948     -4.939408      4.469005
  C      -1.784796     -5.770553      3.906614
  C      -2.446523     -6.836527      3.062197
  H      -1.197048     -6.259594      4.697509
  H      -1.091072     -5.153362      3.307124
  H      -3.058746     -7.473552      3.713473
  H      -1.709228     -7.475521      2.551146
  H      -6.338681     -7.764373      2.325742
  H      -5.113632     -7.697371      3.608840
  H      -4.832923     -6.807726      0.688232
  H      -3.944242     -8.167353      1.446013
  H      -2.140842     -3.803243     -0.034337
  H      -4.659983     -3.181988      0.105921
  H      -1.488647     -5.756961      1.119993
  H      -2.722252     -6.381829      0.027558
  C      -2.033070     -2.600436      2.177823
  C      -0.783667     -2.602426      1.509028
  C       0.190687     -1.654594      1.769270
  C      -0.040576     -0.655764      2.725707
  C      -1.243947     -0.628052      3.403267
  C      -2.268166     -1.576519      3.163730
  C      -3.499477     -1.547937      3.912674
  O      -4.271679     -2.602784      3.919099
  C      -4.020797     -0.452692      4.710975
  F      -5.133108     -0.865379      5.406082
  S      -3.571609      1.110439      4.853819
  C      -7.117315     -5.515057      3.276392
  C      -7.887275     -6.424447      4.030937
  C      -9.170966     -6.101624      4.446876
  C      -9.740578     -4.864965      4.109359
  C      -9.037645     -3.984267      3.302995
  C      -7.733828     -4.286865      2.855288
  C      -7.013760     -3.442767      1.914747
  O      -5.747359     -3.421088      1.872946
  C      -7.665782     -2.625711      0.861676
  F      -9.013559     -2.743299      0.832842
  S      -6.894526     -1.697422     -0.228668
  C      -2.598421     -4.277132      5.653594
  C      -1.276564     -4.070253      6.110510
  C      -1.014424     -3.290223      7.226500
  C      -2.057199     -2.708853      7.964673
  C      -3.363994     -2.963614      7.595901
  C      -3.668125     -3.748821      6.459990
  C      -5.036147     -4.094732      6.168398
  O      -5.467208     -4.483941      5.048107
  C      -6.078708     -4.142417      7.252111
  F      -7.263692     -3.709980      6.779334
  S      -5.914032     -4.758719      8.730433
  H      -0.543753     -3.393981      0.800691
  H       1.145116     -1.708897      1.243763
  H       0.728230      0.083113      2.952787
  H      -1.422826      0.135370      4.156350
  H      -7.442526     -7.370008      4.340885
  H      -9.728199     -6.808011      5.064288
  H     -10.734614     -4.600201      4.469410
  H      -9.489654     -3.034902      3.025321
  H      -0.439919     -4.460734      5.534253
  H       0.022378     -3.106801      7.513106
  H      -1.840211     -2.067230      8.817850
  H      -4.182585     -2.528406      8.166847
  N      -4.192514     -4.081758     -0.101949
  N      -4.562655     -4.688560     -1.193856
  H      -3.960967     -5.522490     -1.305807
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.162748454558
  N      -2.980462     -3.583683      1.894439
  C      -2.904855     -4.261177      0.610172
  C      -2.561472     -5.714619      0.889820
  N      -3.351862     -6.203069      2.055718
  C      -4.396838     -7.177467      1.626591
  C      -5.465983     -7.200735      2.691124
  N      -5.815983     -5.804903      2.917534
  Mo     -4.323281     -4.393270      3.201876
  N      -2.848702     -4.941620      4.472575
  C      -1.783798     -5.771621      3.908535
  C      -2.446266     -6.836697      3.063665
  H      -1.194883     -6.261778      4.698003
  H      -1.090971     -5.153612      3.308765
  H      -3.058046     -7.474870      3.714199
  H      -1.709540     -7.474504      2.550367
  H      -6.339788     -7.764229      2.330947
  H      -5.113601     -7.699003      3.613127
  H      -4.837021     -6.806782      0.692732
  H      -3.944897     -8.166060      1.447377
  H      -2.138540     -3.805419     -0.036295
  H      -4.688129     -3.198958      0.132516
  H      -1.490477     -5.756552      1.124182
  H      -2.724304     -6.380417      0.029385
  C      -2.037072     -2.596878      2.174576
  C      -0.789291     -2.594607      1.502027
  C       0.182161     -1.642632      1.757118
  C      -0.050245     -0.642725      2.712283
  C      -1.250925     -0.619535      3.394401
  C      -2.272162     -1.573068      3.160945
  C      -3.500146     -1.548945      3.915134
  O      -4.270030     -2.605450      3.921098
  C      -4.020968     -0.458094      4.720040
  F      -5.130722     -0.876211      5.416400
  S      -3.572625      1.104314      4.873218
  C      -7.117451     -5.513042      3.278691
  C      -7.889089     -6.418195      4.036228
  C      -9.172773     -6.091818      4.449547
  C      -9.738978     -4.854995      4.106964
  C      -9.033836     -3.978478      3.297637
  C      -7.730724     -4.285629      2.850776
  C      -7.006299     -3.449207      1.905909
  O      -5.737508     -3.428211      1.873416
  C      -7.648498     -2.644475      0.841275
  F      -9.000458     -2.689477      0.853404
  S      -6.863906     -1.799738     -0.309038
  C      -2.596646     -4.280187      5.657834
  C      -1.275040     -4.072494      6.113819
  C      -1.013464     -3.296337      7.233005
  C      -2.056621     -2.720515      7.974682
  C      -3.363410     -2.975542      7.605112
  C      -3.666503     -3.755474      6.465440
  C      -5.035550     -4.098093      6.173244
  O      -5.468867     -4.487679      5.054432
  C      -6.078924     -4.141527      7.256789
  F      -7.255213     -3.677965      6.791893
  S      -5.923338     -4.787663      8.722685
  H      -0.548020     -3.386847      0.794858
  H       1.135179     -1.694156      1.228744
  H       0.715898      0.100268      2.934972
  H      -1.430631      0.144465      4.146764
  H      -7.445358     -7.362997      4.350219
  H      -9.732052     -6.794625      5.069184
  H     -10.732389     -4.586400      4.465987
  H      -9.483392     -3.028879      3.017511
  H      -0.438087     -4.460227      5.536084
  H       0.023261     -3.112789      7.519862
  H      -1.840274     -2.083383      8.831378
  H      -4.182354     -2.545345      8.179468
  N      -4.192582     -4.079038     -0.102902
  N      -4.564388     -4.675318     -1.195053
  H      -3.947292     -5.494071     -1.334053
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.163122282879
  N      -2.980013     -3.586005      1.893442
  C      -2.899809     -4.265382      0.609884
  C      -2.559200     -5.718184      0.895267
  N      -3.353192     -6.204217      2.060231
  C      -4.399154     -7.177733      1.629318
  C      -5.467793     -7.201679      2.694401
  N      -5.815875     -5.805765      2.925178
  Mo     -4.321619     -4.397527      3.206960
  N      -2.846974     -4.944248      4.476485
  C      -1.783277     -5.775739      3.912664
  C      -2.447670     -6.839818      3.067830
  H      -1.195118     -6.266831      4.702183
  H      -1.089376     -5.159282      3.312518
  H      -3.059931     -7.477845      3.717998
  H      -1.711975     -7.477658      2.553114
  H      -6.342760     -7.762484      2.332798
  H      -5.115799     -7.702764      3.614912
  H      -4.839076     -6.805643      0.695885
  H      -3.946876     -8.165888      1.448754
  H      -2.131692     -3.813509     -0.036619
  H      -4.712166     -3.226367      0.151387
  H      -1.489341     -5.760517      1.133959
  H      -2.721374     -6.381389      0.032385
  C      -2.041387     -2.593333      2.169793
  C      -0.794809     -2.585835      1.494235
  C       0.171927     -1.627405      1.742159
  C      -0.063717     -0.624226      2.693111
  C      -1.261829     -0.606466      3.379545
  C      -2.277756     -1.567869      3.154723
  C      -3.502095     -1.548492      3.914758
  O      -4.268143     -2.607227      3.922073
  C      -4.023423     -0.461050      4.724543
  F      -5.131525     -0.884017      5.421010
  S      -3.575318      1.100319      4.887967
  C      -7.118451     -5.511160      3.279667
  C      -7.893167     -6.414955      4.035448
  C      -9.176964     -6.086284      4.446454
  C      -9.738574     -4.847468      4.104153
  C      -9.030201     -3.971823      3.296483
  C      -7.727472     -4.282079      2.849374
  C      -6.999075     -3.448501      1.904071
  O      -5.728347     -3.433348      1.873448
  C      -7.633818     -2.648986      0.833912
  F      -8.985828     -2.635107      0.874862
  S      -6.842191     -1.866475     -0.357185
  C      -2.594434     -4.283318      5.662078
  C      -1.272807     -4.075053      6.116873
  C      -1.011422     -3.304069      7.239943
  C      -2.054727     -2.734558      7.986053
  C      -3.361616     -2.988459      7.615473
  C      -3.664432     -3.761867      6.471260
  C      -5.034187     -4.100020      6.178448
  O      -5.471149     -4.490202      5.061493
  C      -6.079138     -4.138294      7.261941
  F      -7.244848     -3.641367      6.806339
  S      -5.932941     -4.814221      8.714742
  H      -0.550151     -3.379846      0.790206
  H       1.123736     -1.675801      1.211304
  H       0.698096      0.125090      2.909369
  H      -1.444305      0.159741      4.129080
  H      -7.451119     -7.360388      4.350017
  H      -9.739164     -6.788146      5.064507
  H     -10.731262     -4.575755      4.462900
  H      -9.476696     -3.020236      3.019389
  H      -0.435953     -4.459807      5.536974
  H       0.025335     -3.120906      7.526960
  H      -1.838780     -2.103618      8.847455
  H      -4.180309     -2.563403      8.194114
  N      -4.186748     -4.083657     -0.107049
  N      -4.554409     -4.671332     -1.199355
  H      -3.921655     -5.473204     -1.364687
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.163510191441
  N      -2.980207     -3.585907      1.891634
  C      -2.893064     -4.272223      0.612437
  C      -2.553335     -5.723597      0.901997
  N      -3.353995     -6.205772      2.063851
  C      -4.401261     -7.175523      1.628740
  C      -5.471094     -7.199780      2.692684
  N      -5.816087     -5.804026      2.928777
  Mo     -4.321172     -4.397945      3.210410
  N      -2.845975     -4.945252      4.478663
  C      -1.784509     -5.781073      3.916988
  C      -2.452194     -6.844146      3.073094
  H      -1.198920     -6.272884      4.707934
  H      -1.087698     -5.168317      3.316481
  H      -3.067139     -7.479322      3.723484
  H      -1.718394     -7.484900      2.559321
  H      -6.347362     -7.756876      2.328679
  H      -5.120456     -7.704869      3.611433
  H      -4.837793     -6.800664      0.694661
  H      -3.950666     -8.164316      1.447538
  H      -2.122672     -3.824243     -0.033612
  H      -4.732306     -3.264046      0.154370
  H      -1.485093     -5.764409      1.147482
  H      -2.711236     -6.386686      0.038215
  C      -2.045703     -2.588280      2.163714
  C      -0.799989     -2.577189      1.486260
  C       0.162588     -1.613080      1.727518
  C      -0.075964     -0.606355      2.673848
  C      -1.272038     -0.592613      3.363760
  C      -2.283382     -1.560627      3.146709
  C      -3.504279     -1.545271      3.912794
  O      -4.266617     -2.606151      3.922940
  C      -4.026571     -0.460243      4.725731
  F      -5.132004     -0.888064      5.423563
  S      -3.583138      1.102059      4.892387
  C      -7.118916     -5.507580      3.281401
  C      -7.895038     -6.412497      4.034341
  C      -9.178834     -6.083990      4.445390
  C      -9.738378     -4.843706      4.105929
  C      -9.028410     -3.966041      3.301804
  C      -7.725540     -4.275887      2.854112
  C      -6.996554     -3.441971      1.909316
  O      -5.724770     -3.432564      1.876091
  C      -7.629050     -2.642555      0.839669
  F      -8.980006     -2.598343      0.897030
  S      -6.837880     -1.902142     -0.379573
  C      -2.593117     -4.286377      5.665211
  C      -1.271215     -4.081145      6.120879
  C      -1.009091     -3.316554      7.248089
  C      -2.051806     -2.750444      7.997642
  C      -3.358855     -2.999421      7.624751
  C      -3.662705     -3.765695      6.475850
  C      -5.032818     -4.097880      6.181694
  O      -5.472618     -4.487718      5.065920
  C      -6.080275     -4.130652      7.264237
  F      -7.236861     -3.610105      6.813524
  S      -5.946355     -4.835658      8.704051
  H      -0.551987     -3.373200      0.785727
  H       1.113479     -1.659488      1.194899
  H       0.682116      0.148349      2.884191
  H      -1.456713      0.175897      4.110285
  H      -7.453588     -7.358851      4.346753
  H      -9.742283     -6.787105      5.060809
  H     -10.731007     -4.571579      4.464497
  H      -9.474222     -3.013248      3.028319
  H      -0.434931     -4.464268      5.539152
  H       0.027845     -3.136295      7.536182
  H      -1.835365     -2.126319      8.863881
  H      -4.176732     -2.576734      8.206316
  N      -4.176044     -4.096055     -0.116029
  N      -4.529587     -4.683011     -1.208983
  H      -3.869469     -5.457539     -1.396476
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.163711612719
  N      -2.980811     -3.585144      1.889328
  C      -2.887823     -4.279210      0.616717
  C      -2.546996     -5.729511      0.905945
  N      -3.353635     -6.209038      2.064295
  C      -4.401850     -7.173776      1.623581
  C      -5.474444     -7.198679      2.684681
  N      -5.815984     -5.803385      2.925823
  Mo     -4.322421     -4.396822      3.209902
  N      -2.846076     -4.946129      4.477470
  C      -1.786648     -5.787309      3.919382
  C      -2.457314     -6.849763      3.076488
  H      -1.204661     -6.279267      4.712755
  H      -1.086055     -5.178878      3.319032
  H      -3.075687     -7.480788      3.727613
  H      -1.725396     -7.494847      2.565426
  H      -6.351715     -7.751999      2.317607
  H      -5.125828     -7.708198      3.601730
  H      -4.832793     -6.795673      0.688019
  H      -3.954123     -8.163957      1.442399
  H      -2.115667     -3.833892     -0.028967
  H      -4.751522     -3.305191      0.147866
  H      -1.480052     -5.767254      1.157265
  H      -2.699310     -6.394087      0.042654
  C      -2.049056     -2.584416      2.158762
  C      -0.802746     -2.570480      1.482335
  C       0.155841     -1.601614      1.720199
  C      -0.086872     -0.592010      2.662180
  C      -1.282680     -0.581540      3.352581
  C      -2.289527     -1.554959      3.139765
  C      -3.508651     -1.542358      3.909050
  O      -4.267633     -2.605290      3.922411
  C      -4.032063     -0.458152      4.722609
  F      -5.130516     -0.890773      5.428405
  S      -3.590499      1.104449      4.890833
  C      -7.118343     -5.506326      3.281727
  C      -7.893524     -6.413908      4.032456
  C      -9.176877     -6.087458      4.446555
  C      -9.737150     -4.846474      4.111755
  C      -9.028249     -3.965318      3.310579
  C      -7.725373     -4.272292      2.860740
  C      -6.999219     -3.437271      1.915095
  O      -5.727400     -3.431827      1.876938
  C      -7.633105     -2.641696      0.844176
  F      -8.981373     -2.560213      0.927377
  S      -6.842086     -1.899173     -0.374024
  C      -2.593828     -4.290323      5.665367
  C      -1.271709     -4.089717      6.123954
  C      -1.008973     -3.331049      7.254654
  C      -2.051150     -2.765897      8.006054
  C      -3.358048     -3.008527      7.629859
  C      -3.663021     -3.768083      6.476572
  C      -5.032844     -4.094171      6.180301
  O      -5.473686     -4.483765      5.065041
  C      -6.083434     -4.121023      7.261043
  F      -7.222402     -3.551445      6.826637
  S      -5.949340     -4.812796      8.707277
  H      -0.550023     -3.367844      0.785221
  H       1.107000     -1.646500      1.187991
  H       0.667704      0.167050      2.869163
  H      -1.470458      0.188796      4.096416
  H      -7.451301     -7.361051      4.341031
  H      -9.739176     -6.793043      5.060125
  H     -10.729780     -4.575889      4.471449
  H      -9.475458     -3.012122      3.041114
  H      -0.435847     -4.472134      5.541255
  H       0.028054     -3.154690      7.544708
  H      -1.834146     -2.147643      8.876336
  H      -4.175435     -2.586291      8.212564
  N      -4.164638     -4.111176     -0.127046
  N      -4.497353     -4.704226     -1.222007
  H      -3.804101     -5.445508     -1.423232
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.163980158906
  N      -2.980289     -3.581750      1.889294
  C      -2.885693     -4.280936      0.622698
  C      -2.544693     -5.731301      0.909072
  N      -3.354462     -6.209432      2.065533
  C      -4.405073     -7.168337      1.619990
  C      -5.479758     -7.193442      2.678797
  N      -5.816114     -5.798315      2.925068
  Mo     -4.322642     -4.392066      3.210596
  N      -2.845307     -4.945139      4.477344
  C      -1.788731     -5.792352      3.922304
  C      -2.463243     -6.853244      3.079895
  H      -1.210595     -6.285327      4.717735
  H      -1.084010     -5.188386      3.322439
  H      -3.085032     -7.480006      3.731814
  H      -1.733864     -7.502923      2.570962
  H      -6.358697     -7.742261      2.309112
  H      -5.133250     -7.707808      3.593958
  H      -4.830982     -6.786336      0.683575
  H      -3.961458     -8.160339      1.437908
  H      -2.112197     -3.838385     -0.023519
  H      -4.773291     -3.339130      0.145691
  H      -1.478249     -5.767082      1.162955
  H      -2.694341     -6.396715      0.046426
  C      -2.049549     -2.579707      2.156300
  C      -0.802889     -2.563814      1.480374
  C       0.152528     -1.591056      1.714945
  C      -0.093372     -0.578543      2.652823
  C      -1.288895     -0.570247      3.343687
  C      -2.291991     -1.548270      3.135113
  C      -3.509590     -1.537003      3.906782
  O      -4.266119     -2.601543      3.924046
  C      -4.033585     -0.452318      4.719513
  F      -5.130344     -0.885705      5.427456
  S      -3.596767      1.112166      4.881851
  C      -7.117010     -5.499308      3.286904
  C      -7.891153     -6.408022      4.037272
  C      -9.172784     -6.081456      4.456724
  C      -9.732786     -4.839132      4.126991
  C      -9.025353     -3.956288      3.326390
  C      -7.723954     -4.262853      2.872098
  C      -7.001068     -3.430568      1.921901
  O      -5.729362     -3.429442      1.879138
  C      -7.635824     -2.644543      0.844961
  F      -8.984847     -2.567950      0.924298
  S      -6.848562     -1.954480     -0.406042
  C      -2.592956     -4.293142      5.666815
  C      -1.270430     -4.098871      6.128296
  C      -1.005930     -3.345932      7.262040
  C      -2.046725     -2.779457      8.014700
  C      -3.353780     -3.014348      7.635423
  C      -3.660976     -3.768426      6.478857
  C      -5.030992     -4.087901      6.180532
  O      -5.472459     -4.475887      5.064979
  C      -6.085196     -4.107829      7.258464
  F      -7.226236     -3.554836      6.809411
  S      -5.977829     -4.851819      8.680818
  H      -0.546257     -3.362313      0.786160
  H       1.103758     -1.635027      1.182817
  H       0.658304      0.184263      2.856394
  H      -1.479199      0.202315      4.084595
  H      -7.449038     -7.356443      4.341890
  H      -9.733557     -6.788168      5.070343
  H     -10.724288     -4.568430      4.489680
  H      -9.472849     -3.002210      3.061006
  H      -0.435462     -4.481894      5.544755
  H       0.031439     -3.174731      7.553888
  H      -1.828278     -2.166327      8.888228
  H      -4.170095     -2.590323      8.218308
  N      -4.156611     -4.118842     -0.134056
  N      -4.470061     -4.717717     -1.231656
  H      -3.746351     -5.425571     -1.444494
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164029443031
  N      -2.978273     -3.579921      1.889255
  C      -2.882997     -4.278214      0.623038
  C      -2.543162     -5.729456      0.911348
  N      -3.354082     -6.208492      2.066837
  C      -4.406038     -7.165233      1.618483
  C      -5.481534     -7.191408      2.676463
  N      -5.814916     -5.796262      2.926975
  Mo     -4.320662     -4.391212      3.211446
  N      -2.843709     -4.946211      4.478738
  C      -1.788819     -5.796011      3.924750
  C      -2.465183     -6.854722      3.081384
  H      -1.212974     -6.290790      4.720734
  H      -1.081657     -5.193820      3.325933
  H      -3.089085     -7.480072      3.732657
  H      -1.737088     -7.506002      2.572616
  H      -6.361509     -7.737265      2.304800
  H      -5.136474     -7.709295      3.590236
  H      -4.830575     -6.780801      0.682503
  H      -3.963727     -8.157530      1.434536
  H      -2.108576     -3.837189     -0.023598
  H      -4.794883     -3.361652      0.163155
  H      -1.476848     -5.765691      1.166261
  H      -2.693117     -6.394398      0.048527
  C      -2.050111     -2.575346      2.154021
  C      -0.805009     -2.557109      1.475535
  C       0.147216     -1.580050      1.704688
  C      -0.100955     -0.564859      2.639129
  C      -1.295133     -0.558807      3.332384
  C      -2.294899     -1.541709      3.129859
  C      -3.510828     -1.533790      3.904483
  O      -4.263713     -2.601252      3.924593
  C      -4.038313     -0.451015      4.717647
  F      -5.141382     -0.885800      5.415156
  S      -3.618959      1.119456      4.868172
  C      -7.114989     -5.495048      3.290429
  C      -7.889640     -6.401968      4.042252
  C      -9.170124     -6.072842      4.463346
  C      -9.728377     -4.829734      4.133216
  C      -9.020707     -3.948916      3.330462
  C      -7.720527     -4.258147      2.874897
  C      -6.998352     -3.432758      1.918264
  O      -5.725785     -3.433156      1.875947
  C      -7.633240     -2.656869      0.835514
  F      -8.980574     -2.565597      0.923750
  S      -6.853866     -2.032779     -0.455384
  C      -2.591866     -4.298569      5.670562
  C      -1.269686     -4.110492      6.135757
  C      -1.005270     -3.367557      7.276112
  C      -2.045938     -2.805389      8.032322
  C      -3.352741     -3.032639      7.647722
  C      -3.659647     -3.775530      6.483813
  C      -5.030117     -4.088293      6.182051
  O      -5.471708     -4.474343      5.066148
  C      -6.086874     -4.104239      7.257809
  F      -7.210889     -3.505795      6.824613
  S      -5.982446     -4.844059      8.682262
  H      -0.546902     -3.356681      0.782831
  H       1.097450     -1.622315      1.170598
  H       0.647761      0.202154      2.837872
  H      -1.487310      0.216396      4.069872
  H      -7.448612     -7.351012      4.346758
  H      -9.731266     -6.778109      5.078311
  H     -10.718973     -4.556903      4.496846
  H      -9.467097     -2.994502      3.064089
  H      -0.434618     -4.491946      5.551258
  H       0.032017     -3.202132      7.571645
  H      -1.827594     -2.202363      8.912938
  H      -4.169346     -2.612625      8.233268
  N      -4.151472     -4.116805     -0.136663
  N      -4.456537     -4.712177     -1.237862
  H      -3.713467     -5.395291     -1.465007
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164134671945
  N      -2.975091     -3.581573      1.887804
  C      -2.878170     -4.279153      0.621784
  C      -2.540033     -5.731061      0.915881
  N      -3.352224     -6.210179      2.070731
  C      -4.404957     -7.166460      1.620919
  C      -5.481297     -7.192890      2.677986
  N      -5.812814     -5.797418      2.930805
  Mo     -4.317711     -4.392673      3.211591
  N      -2.842298     -4.946903      4.481231
  C      -1.788438     -5.799321      3.929886
  C      -2.465543     -6.856998      3.086288
  H      -1.215243     -6.294924      4.727314
  H      -1.078693     -5.199256      3.331884
  H      -3.091568     -7.480851      3.737011
  H      -1.737916     -7.509654      2.578550
  H      -6.361776     -7.736842      2.304599
  H      -5.137926     -7.712765      3.591326
  H      -4.828890     -6.781360      0.685089
  H      -3.963019     -8.158832      1.436257
  H      -2.102490     -3.840523     -0.025466
  H      -4.813739     -3.389389      0.177402
  H      -1.473993     -5.768307      1.172482
  H      -2.690751     -6.395850      0.053117
  C      -2.050517     -2.573127      2.148991
  C      -0.806623     -2.553396      1.468593
  C       0.141648     -1.570975      1.690789
  C      -0.110191     -0.550988      2.619209
  C      -1.303485     -0.546274      3.314009
  C      -2.298940     -1.535363      3.119201
  C      -3.513385     -1.530370      3.895867
  O      -4.261124     -2.601666      3.921343
  C      -4.044987     -0.448270      4.707440
  F      -5.135894     -0.891182      5.419196
  S      -3.630884      1.123510      4.859011
  C      -7.112359     -5.494527      3.294034
  C      -7.888264     -6.398952      4.047416
  C      -9.167693     -6.066357      4.469153
  C      -9.723716     -4.822363      4.137611
  C      -9.015122     -3.944666      3.332194
  C      -7.716161     -4.257727      2.876272
  C      -6.995010     -3.439863      1.912931
  O      -5.721489     -3.441089      1.869157
  C      -7.634417     -2.669451      0.830026
  F      -8.973105     -2.520319      0.958827
  S      -6.858917     -2.034498     -0.458504
  C      -2.591807     -4.301191      5.674419
  C      -1.270424     -4.117593      6.143339
  C      -1.007071     -3.381902      7.288773
  C      -2.048287     -2.822557      8.046350
  C      -3.354597     -3.043609      7.656156
  C      -3.660128     -3.778854      6.486971
  C      -5.031003     -4.086747      6.181606
  O      -5.471485     -4.472831      5.065314
  C      -6.091034     -4.097984      7.254108
  F      -7.208399     -3.488299      6.819373
  S      -6.004956     -4.867094      8.663863
  H      -0.546456     -3.355422      0.779149
  H       1.091264     -1.612123      1.155440
  H       0.634890      0.221176      2.811789
  H      -1.498750      0.233261      4.046033
  H      -7.448945     -7.348643      4.352752
  H      -9.729843     -6.769609      5.085558
  H     -10.713443     -4.546838      4.501647
  H      -9.459795     -2.989892      3.063287
  H      -0.434737     -4.498412      5.559204
  H       0.029894     -3.221071      7.588088
  H      -1.830909     -2.227306      8.932564
  H      -4.171963     -2.626164      8.242528
  N      -4.144070     -4.119389     -0.141202
  N      -4.439823     -4.710048     -1.246763
  H      -3.680211     -5.370723     -1.486223
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164201127988
  N      -2.973627     -3.582079      1.887840
  C      -2.876501     -4.278956      0.621564
  C      -2.539920     -5.731564      0.914659
  N      -3.352813     -6.210492      2.068778
  C      -4.405617     -7.166270      1.618808
  C      -5.482165     -7.192543      2.675492
  N      -5.813342     -5.797019      2.928310
  Mo     -4.317827     -4.391464      3.208901
  N      -2.843742     -4.947123      4.479662
  C      -1.790078     -5.800174      3.928729
  C      -2.467196     -6.857453      3.084558
  H      -1.217828     -6.296269      4.726495
  H      -1.079490     -5.200470      3.331346
  H      -3.094009     -7.480934      3.734882
  H      -1.739430     -7.510555      2.577510
  H      -6.362621     -7.736226      2.301660
  H      -5.139509     -7.712593      3.589014
  H      -4.829485     -6.781076      0.682999
  H      -3.964125     -8.158818      1.434091
  H      -2.099892     -3.840959     -0.024707
  H      -4.808541     -3.389720      0.172867
  H      -1.474089     -5.770791      1.171762
  H      -2.691212     -6.395850      0.051551
  C      -2.048736     -2.573509      2.149713
  C      -0.801902     -2.556566      1.474549
  C       0.145882     -1.573876      1.698362
  C      -0.109590     -0.550936      2.622603
  C      -1.305435     -0.544057      3.312914
  C      -2.299559     -1.534210      3.117328
  C      -3.515216     -1.528384      3.890913
  O      -4.261395     -2.600638      3.918644
  C      -4.046899     -0.444242      4.699308
  F      -5.120703     -0.891149      5.434212
  S      -3.620266      1.123345      4.858449
  C      -7.112087     -5.495312      3.293950
  C      -7.887096     -6.401303      4.046499
  C      -9.165011     -6.068539      4.472401
  C      -9.720888     -4.822930      4.146368
  C      -9.013888     -3.944019      3.341054
  C      -7.716665     -4.257520      2.880139
  C      -6.998212     -3.437910      1.916258
  O      -5.725292     -3.440113      1.865351
  C      -7.643981     -2.666612      0.836433
  F      -8.988776     -2.563322      0.947045
  S      -6.873140     -2.016548     -0.445936
  C      -2.593580     -4.301914      5.673168
  C      -1.272293     -4.119609      6.143098
  C      -1.008798     -3.383245      7.288025
  C      -2.049778     -2.821176      8.043965
  C      -3.356041     -3.040496      7.652722
  C      -3.661786     -3.777056      6.484377
  C      -5.032735     -4.084129      6.178080
  O      -5.471479     -4.470144      5.060923
  C      -6.093842     -4.093864      7.249094
  F      -7.208773     -3.479503      6.814247
  S      -6.010862     -4.860274      8.660625
  H      -0.539255     -3.360642      0.788695
  H       1.097786     -1.616895      1.167258
  H       0.634937      0.221539      2.816012
  H      -1.503424      0.237700      4.042111
  H      -7.448130     -7.352253      4.348371
  H      -9.725974     -6.772884      5.088647
  H     -10.709021     -4.547388      4.514637
  H      -9.457850     -2.987890      3.076357
  H      -0.436593     -4.501484      5.559721
  H       0.028158     -3.223345      7.587856
  H      -1.832197     -2.224950      8.929476
  H      -4.173372     -2.620374      8.237146
  N      -4.140212     -4.118220     -0.144382
  N      -4.430533     -4.706840     -1.253718
  H      -3.669739     -5.367879     -1.488476
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164262124709
  N      -2.970343     -3.583353      1.889688
  C      -2.873435     -4.278247      0.622049
  C      -2.540617     -5.732324      0.912620
  N      -3.353935     -6.210704      2.066034
  C      -4.407232     -7.165404      1.615999
  C      -5.483121     -7.192232      2.673047
  N      -5.813511     -5.796800      2.927133
  Mo     -4.316483     -4.390565      3.206863
  N      -2.844573     -4.949405      4.478642
  C      -1.791525     -5.803003      3.926947
  C      -2.469100     -6.858916      3.081142
  H      -1.220269     -6.300761      4.724353
  H      -1.079978     -5.203278      3.330715
  H      -3.096662     -7.482619      3.730497
  H      -1.741352     -7.512040      2.574004
  H      -6.363803     -7.735135      2.298628
  H      -5.141141     -7.713186      3.586294
  H      -4.831846     -6.779222      0.680884
  H      -3.966278     -8.157889      1.429949
  H      -2.094478     -3.842005     -0.021901
  H      -4.801747     -3.391191      0.170122
  H      -1.475041     -5.775569      1.169740
  H      -2.694198     -6.394700      0.048261
  C      -2.045057     -2.574432      2.152632
  C      -0.793746     -2.562390      1.485446
  C       0.153726     -1.579770      1.711457
  C      -0.106664     -0.552314      2.629358
  C      -1.306238     -0.541501      3.312955
  C      -2.299188     -1.532568      3.116327
  C      -3.516912     -1.525771      3.885440
  O      -4.260139     -2.599816      3.916344
  C      -4.052338     -0.438459      4.686704
  F      -5.147629     -0.874468      5.395956
  S      -3.648138      1.137990      4.811126
  C      -7.111026     -5.496564      3.295946
  C      -7.885389     -6.404870      4.046634
  C      -9.160320     -6.070737      4.479828
  C      -9.714489     -4.821595      4.163949
  C      -9.009501     -3.940932      3.359108
  C      -7.715787     -4.256396      2.888928
  C      -7.001179     -3.435077      1.923595
  O      -5.729180     -3.439652      1.861813
  C      -7.654718     -2.664840      0.845916
  F      -9.004126     -2.610386      0.936514
  S      -6.886240     -1.980847     -0.418156
  C      -2.594173     -4.305823      5.672992
  C      -1.272837     -4.125833      6.143812
  C      -1.008596     -3.389187      7.288368
  C      -2.048867     -2.823799      8.042824
  C      -3.355267     -3.040561      7.650649
  C      -3.661788     -3.777801      6.482955
  C      -5.033195     -4.082167      6.175193
  O      -5.469972     -4.467015      5.056652
  C      -6.095838     -4.088653      7.243906
  F      -7.208380     -3.471486      6.806048
  S      -6.022752     -4.862540      8.651974
  H      -0.527730     -3.370045      0.805513
  H       1.109146     -1.626258      1.187043
  H       0.637506      0.220144      2.824076
  H      -1.507505      0.243394      4.038103
  H      -7.447810     -7.358308      4.342449
  H      -9.719985     -6.776610      5.095510
  H     -10.699423     -4.545151      4.539917
  H      -9.451212     -2.981829      3.102532
  H      -0.437366     -4.508770      5.560896
  H       0.028490     -3.230734      7.588462
  H      -1.830605     -2.226606      8.927482
  H      -4.172274     -2.616955      8.232927
  N      -4.133651     -4.113560     -0.148214
  N      -4.415495     -4.695329     -1.264654
  H      -3.652778     -5.355534     -1.495581
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164355430878
  N      -2.967734     -3.584398      1.890239
  C      -2.869788     -4.278016      0.621453
  C      -2.540243     -5.733209      0.913241
  N      -3.354065     -6.210975      2.066532
  C      -4.407806     -7.165030      1.615474
  C      -5.483547     -7.193103      2.672717
  N      -5.812690     -5.797806      2.929671
  Mo     -4.314522     -4.391944      3.207068
  N      -2.844307     -4.951554      4.480354
  C      -1.791934     -5.806038      3.928828
  C      -2.470002     -6.860563      3.081816
  H      -1.221656     -6.305116      4.726137
  H      -1.079381     -5.206658      3.333434
  H      -3.098466     -7.484138      3.730406
  H      -1.742561     -7.513952      2.574626
  H      -6.364707     -7.734495      2.297241
  H      -5.142179     -7.716012      3.585066
  H      -4.832533     -6.777436      0.680943
  H      -3.966713     -8.157137      1.427783
  H      -2.088444     -3.843839     -0.021214
  H      -4.810951     -3.406148      0.187427
  H      -1.474708     -5.778946      1.170097
  H      -2.696213     -6.394383      0.048359
  C      -2.045169     -2.572679      2.151704
  C      -0.794194     -2.560072      1.484266
  C       0.150868     -1.574483      1.706906
  C      -0.112208     -0.544645      2.621430
  C      -1.311772     -0.534366      3.305134
  C      -2.302645     -1.528295      3.111602
  C      -3.520519     -1.523904      3.881093
  O      -4.259234     -2.601069      3.914808
  C      -4.061494     -0.437542      4.679921
  F      -5.145577     -0.881761      5.401291
  S      -3.665152      1.141003      4.803209
  C      -7.109645     -5.495936      3.298647
  C      -7.885393     -6.402632      4.050015
  C      -9.158542     -6.064826      4.485435
  C      -9.709772     -4.813939      4.170715
  C      -9.004249     -3.935436      3.364085
  C      -7.712368     -4.254623      2.891464
  C      -6.999238     -3.439816      1.919813
  O      -5.726965     -3.445625      1.856353
  C      -7.653958     -2.677493      0.837819
  F      -9.001289     -2.601903      0.942005
  S      -6.888682     -2.015605     -0.440393
  C      -2.593939     -4.309100      5.675200
  C      -1.272859     -4.131985      6.147801
  C      -1.008859     -3.398763      7.294641
  C      -2.049124     -2.834676      8.050160
  C      -3.355340     -3.048356      7.655796
  C      -3.661419     -3.780642      6.484902
  C      -5.033002     -4.081080      6.175349
  O      -5.469558     -4.466405      5.057203
  C      -6.097334     -4.082263      7.242439
  F      -7.201252     -3.446973      6.808621
  S      -6.032719     -4.865267      8.645494
  H      -0.526866     -3.369511      0.806678
  H       1.106517     -1.620491      1.182862
  H       0.629965      0.230447      2.813364
  H      -1.514743      0.252314      4.027628
  H      -7.449819     -7.357170      4.345232
  H      -9.719252     -6.769218      5.101879
  H     -10.693192     -4.534855      4.548700
  H      -9.444044     -2.975329      3.107330
  H      -0.437223     -4.514955      5.565123
  H       0.028131     -3.242848      7.596400
  H      -1.830986     -2.241386      8.937445
  H      -4.172687     -2.626566      8.239155
  N      -4.127867     -4.109262     -0.149693
  N      -4.404764     -4.681989     -1.271606
  H      -3.632718     -5.328086     -1.511761
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164440012672
  N      -2.961556     -3.588409      1.892474
  C      -2.860894     -4.280130      0.621949
  C      -2.539119     -5.737531      0.913775
  N      -3.354872     -6.213072      2.066534
  C      -4.409761     -7.165525      1.614019
  C      -5.484747     -7.195855      2.671940
  N      -5.811643     -5.800924      2.934091
  Mo     -4.310656     -4.395273      3.207137
  N      -2.844502     -4.957390      4.483102
  C      -1.793520     -5.813506      3.931471
  C      -2.472695     -6.865511      3.082348
  H      -1.224905     -6.315088      4.728444
  H      -1.079324     -5.214619      3.337465
  H      -3.102911     -7.488786      3.729494
  H      -1.745815     -7.519499      2.575230
  H      -6.366790     -7.734635      2.294732
  H      -5.144268     -7.722143      3.582629
  H      -4.834956     -6.775220      0.680772
  H      -3.968815     -8.157086      1.423106
  H      -2.073736     -3.850322     -0.016640
  H      -4.816727     -3.430747      0.211536
  H      -1.473741     -5.789679      1.170227
  H      -2.700182     -6.395251      0.047201
  C      -2.043556     -2.571624      2.152146
  C      -0.790488     -2.559291      1.488990
  C       0.149294     -1.567717      1.707288
  C      -0.122083     -0.531631      2.612464
  C      -1.323832     -0.521415      3.292333
  C      -2.308956     -1.521924      3.103400
  C      -3.528118     -1.520647      3.870589
  O      -4.257782     -2.603619      3.911001
  C      -4.077713     -0.432946      4.661194
  F      -5.150368     -0.883141      5.395855
  S      -3.694548      1.149746      4.769615
  C      -7.107256     -5.496981      3.303535
  C      -7.886374     -6.402684      4.053121
  C      -9.156370     -6.058986      4.492729
  C      -9.702154     -4.804057      4.183187
  C      -8.995135     -3.927733      3.375927
  C      -7.706245     -4.252631      2.899148
  C      -6.997369     -3.446278      1.918564
  O      -5.725214     -3.454781      1.846895
  C      -7.660226     -2.688504      0.838127
  F      -9.005965     -2.605858      0.958325
  S      -6.905564     -2.031588     -0.448734
  C      -2.593391     -4.315973      5.678123
  C      -1.272465     -4.144364      6.153175
  C      -1.007867     -3.414252      7.301896
  C      -2.047319     -2.848689      8.057524
  C      -3.353571     -3.056910      7.660488
  C      -3.660078     -3.784475      6.486768
  C      -5.032281     -4.077965      6.174714
  O      -5.468376     -4.464490      5.057155
  C      -6.099313     -4.069168      7.239058
  F      -7.189001     -3.406050      6.810673
  S      -6.050884     -4.867863      8.633393
  H      -0.518210     -3.373267      0.818617
  H       1.107222     -1.613475      1.187400
  H       0.615613      0.248766      2.800232
  H      -1.532950      0.269933      4.007982
  H      -7.455045     -7.360162      4.345026
  H      -9.719402     -6.762220      5.108417
  H     -10.683014     -4.521247      4.565054
  H      -9.431274     -2.965304      3.120222
  H      -0.437073     -4.529705      5.571680
  H       0.029193     -3.262839      7.605747
  H      -1.828481     -2.258991      8.947012
  H      -4.170774     -2.635113      8.244256
  N      -4.113785     -4.102105     -0.153315
  N      -4.378979     -4.654673     -1.287952
  H      -3.593639     -5.279868     -1.540716
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164500896847
  N      -2.955262     -3.593017      1.894973
  C      -2.850786     -4.283476      0.623158
  C      -2.538200     -5.743248      0.913357
  N      -3.356684     -6.215697      2.065306
  C      -4.412982     -7.166098      1.611228
  C      -5.486895     -7.198977      2.670067
  N      -5.811315     -5.804606      2.937850
  Mo     -4.307164     -4.399243      3.206782
  N      -2.845596     -4.964510      4.485300
  C      -1.796197     -5.822216      3.932991
  C      -2.476769     -6.871551      3.081788
  H      -1.228947     -6.326498      4.729264
  H      -1.080697     -5.223548      3.340223
  H      -3.108861     -7.494440      3.727397
  H      -1.750674     -7.526288      2.574644
  H      -6.369922     -7.735087      2.291307
  H      -5.146949     -7.728837      3.578812
  H      -4.838618     -6.772540      0.679477
  H      -3.972486     -8.157145      1.416628
  H      -2.056291     -3.858532     -0.009461
  H      -4.817038     -3.455380      0.233449
  H      -1.473066     -5.802956      1.169408
  H      -2.704719     -6.396853      0.044743
  C      -2.041986     -2.571120      2.153499
  C      -0.785157     -2.560090      1.497653
  C       0.149481     -1.563152      1.713382
  C      -0.131313     -0.520695      2.608408
  C      -1.336645     -0.509670      3.281905
  C      -2.316446     -1.515838      3.095359
  C      -3.538282     -1.517331      3.858344
  O      -4.257772     -2.606516      3.906065
  C      -4.099252     -0.427523      4.637558
  F      -5.161911     -0.883025      5.383171
  S      -3.734987      1.160755      4.723736
  C      -7.105177     -5.498601      3.308166
  C      -7.887179     -6.404268      4.055369
  C      -9.152960     -6.054827      4.501886
  C      -9.692413     -4.794509      4.202006
  C      -8.984955     -3.919317      3.394407
  C      -7.700780     -4.250442      2.908504
  C      -6.996644     -3.450269      1.920092
  O      -5.724912     -3.463813      1.837796
  C      -7.666008     -2.697418      0.839319
  F      -9.012282     -2.622543      0.962582
  S      -6.917315     -2.034521     -0.447313
  C      -2.593116     -4.323425      5.680042
  C      -1.272128     -4.156992      6.156906
  C      -1.006403     -3.428173      7.306211
  C      -2.044594     -2.859385      8.061211
  C      -3.351052     -3.062568      7.662449
  C      -3.658657     -3.787632      6.487452
  C      -5.031591     -4.074375      6.173715
  O      -5.467881     -4.462468      5.057135
  C      -6.100710     -4.054930      7.235966
  F      -7.176285     -3.365731      6.813037
  S      -6.068693     -4.869436      8.621180
  H      -0.506747     -3.379274      0.836110
  H       1.110883     -1.609398      1.199997
  H       0.602323      0.264108      2.793774
  H      -1.552488      0.285976      3.990665
  H      -7.459987     -7.365207      4.341941
  H      -9.717480     -6.757478      5.116905
  H     -10.669020     -4.507542      4.591581
  H      -9.416123     -2.953001      3.145246
  H      -0.437285     -4.545847      5.576999
  H       0.030838     -3.281030      7.611555
  H      -1.824536     -2.271412      8.951531
  H      -4.167706     -2.639409      8.246148
  N      -4.097467     -4.093926     -0.157501
  N      -4.349206     -4.621582     -1.307053
  H      -3.551175     -5.225340     -1.572426
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164545084235
  N      -2.948820     -3.598687      1.897927
  C      -2.839993     -4.289009      0.626300
  C      -2.536955     -5.750995      0.913888
  N      -3.358547     -6.219743      2.065188
  C      -4.416739     -7.167508      1.609537
  C      -5.489468     -7.202688      2.669367
  N      -5.810945     -5.808918      2.943002
  Mo     -4.303476     -4.404183      3.207631
  N      -2.846063     -4.972373      4.487915
  C      -1.798640     -5.832293      3.935037
  C      -2.481261     -6.879191      3.082601
  H      -1.232634     -6.338916      4.730742
  H      -1.081972     -5.234268      3.342929
  H      -3.115393     -7.501023      3.727121
  H      -1.756499     -7.535321      2.575470
  H      -6.373667     -7.735972      2.289330
  H      -5.149662     -7.736319      3.575890
  H      -4.842437     -6.770318      0.679294
  H      -3.977413     -8.158353      1.411198
  H      -2.037820     -3.868878      0.000291
  H      -4.813609     -3.479321      0.251553
  H      -1.472108     -5.818519      1.169562
  H      -2.708794     -6.400422      0.043267
  C      -2.040266     -2.571885      2.155199
  C      -0.779321     -2.561228      1.507254
  C       0.149318     -1.558103      1.720120
  C      -0.141824     -0.508980      2.604080
  C      -1.350997     -0.497892      3.270641
  C      -2.324282     -1.510752      3.086946
  C      -3.548875     -1.514549      3.845257
  O      -4.258054     -2.609724      3.901384
  C      -4.120809     -0.421331      4.611249
  F      -5.177714     -0.878426      5.363655
  S      -3.775057      1.172045      4.670165
  C      -7.103245     -5.500378      3.313154
  C      -7.888982     -6.406255      4.056797
  C      -9.152359     -6.052795      4.506413
  C      -9.687004     -4.788680      4.212647
  C      -8.977660     -3.914039      3.406648
  C      -7.695520     -4.248870      2.917422
  C      -6.995329     -3.452846      1.924176
  O      -5.724081     -3.472065      1.831716
  C      -7.671922     -2.695658      0.850181
  F      -9.018865     -2.632957      0.978212
  S      -6.932198     -2.017422     -0.432888
  C      -2.591491     -4.330747      5.681858
  C      -1.270159     -4.169228      6.159601
  C      -1.002540     -3.440992      7.308868
  C      -2.038937     -2.868226      8.063327
  C      -3.345856     -3.066480      7.663740
  C      -3.655422     -3.790251      6.488432
  C      -5.029291     -4.070841      6.174348
  O      -5.467330     -4.460568      5.059326
  C      -6.099197     -4.041604      7.235990
  F      -7.162567     -3.330504      6.818924
  S      -6.080746     -4.870666      8.612539
  H      -0.493698     -3.385522      0.855161
  H       1.114216     -1.604092      1.213313
  H       0.587107      0.280835      2.786709
  H      -1.574805      0.302409      3.971675
  H      -7.465417     -7.369956      4.339464
  H      -9.719228     -6.755438      5.119301
  H     -10.661643     -4.499337      4.605375
  H      -9.405459     -2.945377      3.160173
  H      -0.436337     -4.562363      5.581147
  H       0.035052     -3.298187      7.615111
  H      -1.817088     -2.281348      8.953949
  H      -4.161420     -2.641300      8.247585
  N      -4.080367     -4.087770     -0.160392
  N      -4.318279     -4.587899     -1.325294
  H      -3.508441     -5.169503     -1.604331
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164570356514
  N      -2.946730     -3.602055      1.899586
  C      -2.835361     -4.292291      0.628773
  C      -2.536840     -5.755341      0.913894
  N      -3.359903     -6.222505      2.065096
  C      -4.419154     -7.168898      1.608864
  C      -5.491312     -7.204829      2.669232
  N      -5.811188     -5.811285      2.945212
  Mo     -4.302354     -4.407275      3.208124
  N      -2.846537     -4.976553      4.488856
  C      -1.800083     -5.837609      3.935585
  C      -2.483816     -6.883566      3.082945
  H      -1.234377     -6.345032      4.731004
  H      -1.083186     -5.239840      3.343459
  H      -3.118937     -7.504648      3.727150
  H      -1.759955     -7.540601      2.575734
  H      -6.376136     -7.736956      2.289040
  H      -5.151199     -7.740068      3.574683
  H      -4.844790     -6.769889      0.679352
  H      -3.980792     -8.159834      1.408844
  H      -2.029301     -3.873584      0.006879
  H      -4.809410     -3.486114      0.256649
  H      -1.472146     -5.826783      1.169414
  H      -2.710798     -6.402732      0.042166
  C      -2.040256     -2.573387      2.156690
  C      -0.776910     -2.562700      1.513319
  C       0.148800     -1.556721      1.725491
  C      -0.147546     -0.504560      2.604148
  C      -1.358980     -0.493558      3.266588
  C      -2.329053     -1.509486      3.083456
  C      -3.555463     -1.513883      3.838543
  O      -4.259815     -2.611752      3.899061
  C      -4.133048     -0.418220      4.596639
  F      -5.188695     -0.874591      5.350889
  S      -3.795541      1.177297      4.640559
  C      -7.102847     -5.501185      3.314928
  C      -7.889553     -6.407082      4.057740
  C      -9.152025     -6.052672      4.508801
  C      -9.685056     -4.787181      4.217705
  C      -8.975368     -3.912546      3.412210
  C      -7.694329     -4.248651      2.920258
  C      -6.994693     -3.452596      1.926816
  O      -5.723639     -3.476052      1.831010
  C      -7.670663     -2.691234      0.854981
  F      -9.018863     -2.637944      0.976741
  S      -6.929632     -1.999549     -0.419708
  C      -2.590567     -4.334096      5.682131
  C      -1.268848     -4.174062      6.159354
  C      -0.999834     -3.445189      7.307910
  C      -2.035071     -2.870020      8.062099
  C      -3.342395     -3.066664      7.663041
  C      -3.653446     -3.791264      6.488629
  C      -5.027943     -4.069933      6.175591
  O      -5.468017     -4.460198      5.061740
  C      -6.097060     -4.037268      7.238300
  F      -7.157056     -3.319829      6.824073
  S      -6.081824     -4.871588      8.611757
  H      -0.487299     -3.389245      0.865842
  H       1.115559     -1.602463      1.222218
  H       0.579237      0.287359      2.786160
  H      -1.587070      0.308852      3.963855
  H      -7.466634     -7.371435      4.339186
  H      -9.719170     -6.755256      5.121503
  H     -10.658623     -4.496904      4.612385
  H      -9.401638     -2.942664      3.168562
  H      -0.435777     -4.569358      5.581309
  H       0.038054     -3.303912      7.613867
  H      -1.812012     -2.282695      8.952146
  H      -4.157098     -2.639833      8.246876
  N      -4.072667     -4.085204     -0.160907
  N      -4.303498     -4.569675     -1.334114
  H      -3.489124     -5.141873     -1.619554
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164594115351
  N      -2.946187     -3.604941      1.900853
  C      -2.832685     -4.294935      0.631033
  C      -2.537467     -5.758831      0.913672
  N      -3.361226     -6.225229      2.065213
  C      -4.421475     -7.170487      1.608908
  C      -5.493047     -7.206538      2.669964
  N      -5.811374     -5.813061      2.947518
  Mo     -4.301992     -4.409877      3.208515
  N      -2.846543     -4.979342      4.489065
  C      -1.800970     -5.841599      3.935585
  C      -2.485806     -6.887069      3.083271
  H      -1.235376     -6.349223      4.730950
  H      -1.083988     -5.244289      3.343084
  H      -3.121683     -7.507177      3.727639
  H      -1.762953     -7.545163      2.575994
  H      -6.378559     -7.737835      2.290254
  H      -5.152202     -7.742955      3.574466
  H      -4.847181     -6.770171      0.679990
  H      -3.984312     -8.161724      1.407769
  H      -2.023959     -3.876415      0.012464
  H      -4.804804     -3.486069      0.256444
  H      -1.472881     -5.833555      1.168951
  H      -2.712992     -6.404629      0.041070
  C      -2.040814     -2.575515      2.158422
  C      -0.775054     -2.565482      1.519697
  C       0.148968     -1.558051      1.732290
  C      -0.151180     -0.503568      2.606887
  C      -1.364929     -0.491950      3.265101
  C      -2.333287     -1.509332      3.081241
  C      -3.561717     -1.513570      3.832958
  O      -4.262528     -2.613401      3.897394
  C      -4.144793     -0.415622      4.583510
  F      -5.200221     -0.871248      5.338110
  S      -3.815037      1.181824      4.614411
  C      -7.102782     -5.501412      3.316769
  C      -7.889568     -6.406977      4.059967
  C      -9.152646     -6.053428      4.509801
  C      -9.686523     -4.788672      4.216951
  C      -8.976540     -3.914093      3.411771
  C      -7.694524     -4.249194      2.921245
  C      -6.994230     -3.451913      1.929535
  O      -5.723260     -3.479251      1.832883
  C      -7.667959     -2.683259      0.861584
  F      -9.016986     -2.635603      0.978426
  S      -6.925126     -1.979775     -0.405309
  C      -2.589015     -4.335791      5.681524
  C      -1.266695     -4.175859      6.157126
  C      -0.995979     -3.446020      7.304678
  C      -2.030000     -2.869234      8.059269
  C      -3.337858     -3.065485      7.661709
  C      -3.650672     -3.791436      6.488608
  C      -5.025858     -4.069681      6.177832
  O      -5.468906     -4.460020      5.065415
  C      -6.092982     -4.035746      7.242943
  F      -7.152599     -3.316493      6.831634
  S      -6.076618     -4.872662      8.614977
  H      -0.482086     -3.393812      0.875981
  H       1.117533     -1.604312      1.232543
  H       0.574587      0.289128      2.789475
  H      -1.596168      0.311936      3.959576
  H      -7.465809     -7.370705      4.342345
  H      -9.719628     -6.755926      5.122743
  H     -10.660841     -4.498903      4.610129
  H      -9.403430     -2.944758      3.167218
  H      -0.434519     -4.572375      5.578634
  H       0.042314     -3.305256      7.609500
  H      -1.805627     -2.281182      8.948518
  H      -4.151577     -2.637267      8.245887
  N      -4.067713     -4.083879     -0.160943
  N      -4.291856     -4.553969     -1.341523
  H      -3.474903     -5.120646     -1.630748
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164615761981
  N      -2.945681     -3.607404      1.901700
  C      -2.830365     -4.296824      0.632069
  C      -2.538447     -5.761661      0.913472
  N      -3.362648     -6.227683      2.065182
  C      -4.423820     -7.171724      1.608568
  C      -5.495000     -7.207846      2.670185
  N      -5.811445     -5.814411      2.949684
  Mo     -4.302074     -4.412055      3.208222
  N      -2.846743     -4.981555      4.488938
  C      -1.802083     -5.845232      3.935663
  C      -2.487985     -6.890034      3.083421
  H      -1.237071     -6.353140      4.731254
  H      -1.084469     -5.248751      3.343076
  H      -3.124832     -7.509016      3.727921
  H      -1.766078     -7.549324      2.576337
  H      -6.381365     -7.737910      2.290782
  H      -5.153708     -7.745815      3.573632
  H      -4.849516     -6.770124      0.680189
  H      -3.987878     -8.163283      1.406397
  H      -2.019599     -3.878599      0.015874
  H      -4.801561     -3.485774      0.255635
  H      -1.474028     -5.839728      1.168584
  H      -2.715838     -6.406142      0.040281
  C      -2.041271     -2.577371      2.160368
  C      -0.773221     -2.567998      1.526347
  C       0.148893     -1.558824      1.739257
  C      -0.155585     -0.501739      2.609287
  C      -1.371720     -0.489619      3.263161
  C      -2.337786     -1.509048      3.079175
  C      -3.568011     -1.513312      3.827681
  O      -4.265583     -2.615075      3.896038
  C      -4.155468     -0.413285      4.571483
  F      -5.210220     -0.867676      5.327547
  S      -3.830639      1.185394      4.591924
  C      -7.102701     -5.501138      3.318963
  C      -7.888941     -6.405831      4.063732
  C      -9.152346     -6.052821      4.512917
  C      -9.687105     -4.788952      4.217796
  C      -8.977321     -3.914968      3.411844
  C      -7.694812     -4.249582      2.921926
  C      -6.993794     -3.452305      1.930773
  O      -5.722853     -3.483433      1.834223
  C      -7.664462     -2.679524      0.864204
  F      -9.013569     -2.629047      0.979517
  S      -6.919088     -1.974412     -0.400231
  C      -2.587843     -4.337341      5.680721
  C      -1.264921     -4.177310      6.154665
  C      -0.992627     -3.447306      7.301716
  C      -2.025603     -2.870110      8.057447
  C      -3.333932     -3.066157      7.661326
  C      -3.648290     -3.792240      6.488734
  C      -5.024116     -4.069947      6.180083
  O      -5.470088     -4.460049      5.069098
  C      -6.089267     -4.034990      7.247569
  F      -7.147157     -3.311104      6.840560
  S      -6.072614     -4.876020      8.617161
  H      -0.476832     -3.397988      0.886240
  H       1.119311     -1.605568      1.243167
  H       0.568732      0.292229      2.792021
  H      -1.606613      0.316164      3.954301
  H      -7.464119     -7.368726      4.347404
  H      -9.718714     -6.754733      5.127084
  H     -10.661853     -4.499221      4.609919
  H      -9.404872     -2.946255      3.166240
  H      -0.433558     -4.574064      5.575159
  H       0.046056     -3.306796      7.605326
  H      -1.800093     -2.282215      8.946492
  H      -4.146866     -2.637513      8.246320
  N      -4.063241     -4.082476     -0.161830
  N      -4.279273     -4.537757     -1.349731
  H      -3.459070     -5.098866     -1.640821
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164638639047
  N      -2.945456     -3.609375      1.902818
  C      -2.828504     -4.297628      0.632885
  C      -2.539768     -5.763502      0.913343
  N      -3.364275     -6.229606      2.065021
  C      -4.426367     -7.172238      1.607954
  C      -5.497108     -7.208816      2.670223
  N      -5.811270     -5.815522      2.952746
  Mo     -4.302629     -4.413530      3.207601
  N      -2.847049     -4.982982      4.488705
  C      -1.803435     -5.848275      3.935774
  C      -2.490468     -6.892287      3.083419
  H      -1.239350     -6.356589      4.731769
  H      -1.084714     -5.253024      3.343256
  H      -3.128371     -7.510028      3.728105
  H      -1.769411     -7.552879      2.576788
  H      -6.384555     -7.737010      2.290776
  H      -5.155602     -7.749101      3.572246
  H      -4.852179     -6.769167      0.680248
  H      -3.991661     -8.164076      1.404481
  H      -2.016225     -3.879636      0.018323
  H      -4.798887     -3.484294      0.252983
  H      -1.475543     -5.845004      1.168214
  H      -2.719427     -6.406422      0.039457
  C      -2.041796     -2.579064      2.162914
  C      -0.771955     -2.571325      1.533021
  C       0.149060     -1.561120      1.746226
  C      -0.158896     -0.501593      2.612105
  C      -1.377356     -0.488011      3.261833
  C      -2.342232     -1.508489      3.077540
  C      -3.574514     -1.512641      3.822877
  O      -4.268923     -2.616402      3.895427
  C      -4.167230     -0.410895      4.559541
  F      -5.219161     -0.865435      5.319297
  S      -3.849798      1.189515      4.569241
  C      -7.102642     -5.500832      3.321979
  C      -7.888250     -6.404563      4.068413
  C      -9.152132     -6.052030      4.516572
  C      -9.687959     -4.789307      4.218390
  C      -8.978415     -3.916179      3.411336
  C      -7.695187     -4.250270      2.922802
  C      -6.993515     -3.454067      1.931335
  O      -5.722718     -3.488509      1.835240
  C      -7.661654     -2.678986      0.865179
  F      -9.010167     -2.620693      0.982965
  S      -6.914556     -1.979139     -0.401146
  C      -2.586563     -4.338209      5.679732
  C      -1.262892     -4.177876      6.151666
  C      -0.988833     -3.448193      7.298458
  C      -2.020713     -2.871471      8.056157
  C      -3.329561     -3.067447      7.661763
  C      -3.645596     -3.792858      6.489208
  C      -5.022094     -4.069880      6.182930
  O      -5.471124     -4.459695      5.073506
  C      -6.085069     -4.033638      7.252933
  F      -7.139866     -3.302317      6.851513
  S      -6.069556     -4.881108      8.618526
  H      -0.473413     -3.402959      0.895863
  H       1.121238     -1.609066      1.253707
  H       0.564549      0.293121      2.795025
  H      -1.614934      0.319633      3.949823
  H      -7.462350     -7.366509      4.353722
  H      -9.717923     -6.753219      5.132084
  H     -10.663351     -4.499582      4.608911
  H      -9.406937     -2.948403      3.163681
  H      -0.432434     -4.574263      5.570582
  H       0.050305     -3.307709      7.600526
  H      -1.793978     -2.284352      8.945387
  H      -4.141747     -2.639245      8.248201
  N      -4.059277     -4.080769     -0.163251
  N      -4.263493     -4.518884     -1.359746
  H      -3.439436     -5.075034     -1.649766
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164657209738
  N      -2.945346     -3.610197      1.903421
  C      -2.827756     -4.297633      0.632972
  C      -2.540710     -5.764080      0.913536
  N      -3.365614     -6.230256      2.064778
  C      -4.428278     -7.171725      1.607009
  C      -5.498688     -7.209295      2.669691
  N      -5.810975     -5.816260      2.955783
  Mo     -4.303517     -4.413868      3.206953
  N      -2.847556     -4.983415      4.488617
  C      -1.804790     -5.849866      3.936002
  C      -2.492652     -6.893228      3.083400
  H      -1.241654     -6.358692      4.732365
  H      -1.084854     -5.255855      3.343679
  H      -3.131312     -7.510125      3.728173
  H      -1.771978     -7.554680      2.577314
  H      -6.387035     -7.735419      2.289497
  H      -5.157475     -7.752087      3.570323
  H      -4.854168     -6.767333      0.679886
  H      -3.994216     -8.163595      1.402236
  H      -2.015276     -3.880266      0.018250
  H      -4.799824     -3.485945      0.249887
  H      -1.476658     -5.847375      1.168445
  H      -2.721971     -6.405836      0.039112
  C      -2.042207     -2.579378      2.164433
  C      -0.771219     -2.572855      1.537238
  C       0.148857     -1.561609      1.750241
  C      -0.161877     -0.500221      2.612842
  C      -1.381715     -0.485816      3.260084
  C      -2.345286     -1.507584      3.076472
  C      -3.578381     -1.511902      3.820397
  O      -4.270894     -2.616904      3.895734
  C      -4.172696     -0.409327      4.553951
  F      -5.222568     -0.863418      5.316942
  S      -3.857423      1.191631      4.558917
  C      -7.102626     -5.500898      3.324638
  C      -7.888049     -6.403973      4.071882
  C      -9.151938     -6.051023      4.519744
  C      -9.687720     -4.788590      4.220210
  C      -8.978298     -3.916245      3.412203
  C      -7.695055     -4.250784      2.923998
  C      -6.993253     -3.456934      1.930686
  O      -5.722607     -3.492902      1.834694
  C      -7.660634     -2.684115      0.862519
  F      -9.007779     -2.613481      0.986725
  S      -6.913341     -1.998176     -0.411396
  C      -2.585930     -4.338629      5.679210
  C      -1.261708     -4.178399      6.149862
  C      -0.986468     -3.449889      7.297070
  C      -2.017629     -2.874457      8.056843
  C      -3.326820     -3.070012      7.663457
  C      -3.643943     -3.793598      6.490047
  C      -5.020888     -4.069277      6.185006
  O      -5.471741     -4.459070      5.076629
  C      -6.082902     -4.030828      7.256083
  F      -7.132301     -3.288824      6.859959
  S      -6.071772     -4.886127      8.616612
  H      -0.471359     -3.405740      0.902318
  H       1.122228     -1.610294      1.260164
  H       0.560533      0.295556      2.795285
  H      -1.621321      0.323396      3.945606
  H      -7.461976     -7.365602      4.358009
  H      -9.717642     -6.751607      5.136022
  H     -10.663110     -4.498273      4.610310
  H      -9.407002     -2.948776      3.163590
  H      -0.431880     -4.574086      5.567369
  H       0.052990     -3.309557      7.598125
  H      -1.790073     -2.288864      8.946858
  H      -4.138597     -2.643106      8.251506
  N      -4.057399     -4.080504     -0.165201
  N      -4.249833     -4.505633     -1.368225
  H      -3.421741     -5.057227     -1.655632
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164670951025
  N      -2.945655     -3.609826      1.903878
  C      -2.827807     -4.296720      0.633192
  C      -2.540876     -5.763267      0.913996
  N      -3.366460     -6.229479      2.064446
  C      -4.429269     -7.170279      1.605905
  C      -5.499304     -7.209436      2.668865
  N      -5.810619     -5.816785      2.958504
  Mo     -4.304506     -4.413143      3.206677
  N      -2.848251     -4.983009      4.488912
  C      -1.805982     -5.849814      3.936244
  C      -2.494210     -6.892811      3.083343
  H      -1.243378     -6.359192      4.732665
  H      -1.085256     -5.256550      3.344103
  H      -3.133181     -7.509492      3.728006
  H      -1.773422     -7.554456      2.577659
  H      -6.388149     -7.733860      2.287501
  H      -5.158544     -7.754387      3.568322
  H      -4.855393     -6.764781      0.679357
  H      -3.995147     -8.161865      1.399779
  H      -2.015767     -3.879779      0.017603
  H      -4.801956     -3.488231      0.245312
  H      -1.476986     -5.846638      1.169411
  H      -2.722393     -6.404205      0.039015
  C      -2.042601     -2.578764      2.164958
  C      -0.771887     -2.573174      1.537435
  C       0.148449     -1.561968      1.749797
  C      -0.162282     -0.500271      2.611943
  C      -1.382050     -0.485124      3.259369
  C      -2.345977     -1.506732      3.076434
  C      -3.579061     -1.511108      3.820658
  O      -4.271254     -2.616367      3.896666
  C      -4.173487     -0.408672      4.554037
  F      -5.221400     -0.863495      5.319467
  S      -3.859953      1.192686      4.558088
  C      -7.102523     -5.501693      3.326737
  C      -7.888343     -6.404795      4.073448
  C      -9.151909     -6.050914      4.521580
  C      -9.686773     -4.787908      4.222757
  C      -8.977260     -3.915862      3.414509
  C      -7.694468     -4.251368      2.925847
  C      -6.993232     -3.460010      1.930108
  O      -5.722776     -3.495534      1.833123
  C      -7.662299     -2.691613      0.859491
  F      -9.008113     -2.612668      0.990045
  S      -6.916815     -2.018906     -0.422573
  C      -2.586034     -4.338553      5.679424
  C      -1.261565     -4.178848      6.149771
  C      -0.985866     -3.451558      7.297622
  C      -2.016706     -2.877162      8.058692
  C      -3.326025     -3.071949      7.665440
  C      -3.643580     -3.793732      6.490997
  C      -5.020730     -4.067737      6.185995
  O      -5.471952     -4.457992      5.078032
  C      -6.083031     -4.026308      7.256626
  F      -7.126510     -3.274004      6.863757
  S      -6.078419     -4.888734      8.612407
  H      -0.473024     -3.406530      0.902663
  H       1.121850     -1.611131      1.259831
  H       0.560113      0.295665      2.793855
  H      -1.621240      0.324502      3.944478
  H      -7.462962     -7.366804      4.359303
  H      -9.718068     -6.751351      5.137617
  H     -10.661704     -4.496867      4.613480
  H      -9.405469     -2.948080      3.166150
  H      -0.432013     -4.574152      5.566618
  H       0.053724     -3.311592      7.598403
  H      -1.788781     -2.292952      8.949528
  H      -4.137700     -2.646207      8.254552
  N      -4.056888     -4.081172     -0.167307
  N      -4.238635     -4.498175     -1.374800
  H      -3.407561     -5.047269     -1.658391
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164679927057
  N      -2.945959     -3.609135      1.903728
  C      -2.828239     -4.296193      0.633206
  C      -2.540777     -5.762546      0.914315
  N      -3.366986     -6.228328      2.064142
  C      -4.429684     -7.168984      1.605034
  C      -5.499252     -7.209795      2.668219
  N      -5.810377     -5.817535      2.960509
  Mo     -4.305179     -4.412400      3.206740
  N      -2.848896     -4.982691      4.489391
  C      -1.806825     -5.849235      3.936318
  C      -2.495107     -6.892118      3.083266
  H      -1.244153     -6.359082      4.732425
  H      -1.085995     -5.256059      3.344207
  H      -3.134016     -7.509036      3.727708
  H      -1.774050     -7.553485      2.577604
  H      -6.388235     -7.733256      2.285861
  H      -5.158746     -7.756074      3.566904
  H      -4.856170     -6.762656      0.679002
  H      -3.995048     -8.160099      1.397669
  H      -2.016718     -3.879739      0.016779
  H      -4.804918     -3.492356      0.242013
  H      -1.476980     -5.845119      1.170308
  H      -2.721786     -6.403202      0.039020
  C      -2.042874     -2.577658      2.164263
  C      -0.772336     -2.572174      1.536133
  C       0.148076     -1.560912      1.747893
  C      -0.162382     -0.499313      2.610193
  C      -1.381605     -0.484289      3.258545
  C      -2.345596     -1.505987      3.076315
  C      -3.578005     -1.510557      3.821583
  O      -4.270591     -2.615502      3.896894
  C      -4.170722     -0.408622      4.557043
  F      -5.218544     -0.863628      5.322663
  S      -3.855678      1.192384      4.563486
  C      -7.102268     -5.502978      3.328127
  C      -7.888886     -6.406409      4.073648
  C      -9.151805     -6.051281      4.522626
  C      -9.685180     -4.787124      4.225915
  C      -8.975462     -3.915107      3.417844
  C      -7.693501     -4.251922      2.927900
  C      -6.993292     -3.462646      1.929784
  O      -5.722959     -3.496962      1.830792
  C      -7.665136     -2.698954      0.857138
  F      -9.010099     -2.616610      0.992000
  S      -6.922257     -2.034682     -0.430866
  C      -2.586545     -4.338783      5.680082
  C      -1.262121     -4.180285      6.151050
  C      -0.986445     -3.454020      7.299558
  C      -2.017171     -2.879728      8.060859
  C      -3.326461     -3.073188      7.666920
  C      -3.644021     -3.793582      6.491589
  C      -5.021224     -4.065607      6.185734
  O      -5.471969     -4.456751      5.077827
  C      -6.084714     -4.020541      7.254907
  F      -7.122334     -3.259231      6.863466
  S      -6.087370     -4.888372      8.607010
  H      -0.474057     -3.405812      0.901583
  H       1.121250     -1.609949      1.257477
  H       0.559917      0.296832      2.791650
  H      -1.620277      0.325282      3.943925
  H      -7.464672     -7.369229      4.358478
  H      -9.718687     -6.751795      5.137918
  H     -10.659293     -4.495308      4.618108
  H      -9.402648     -2.946549      3.170738
  H      -0.432592     -4.575923      5.568099
  H       0.053130     -3.314950      7.600817
  H      -1.789143     -2.296534      8.952336
  H      -4.138146     -2.647780      8.256295
  N      -4.056972     -4.082477     -0.169205
  N      -4.231460     -4.495061     -1.379212
  H      -3.398075     -5.041564     -1.660927
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164683919301
  N      -2.946376     -3.608568      1.903503
  C      -2.828538     -4.295897      0.633379
  C      -2.540582     -5.762063      0.914457
  N      -3.367227     -6.227421      2.064005
  C      -4.429716     -7.168259      1.604597
  C      -5.498857     -7.210358      2.668002
  N      -5.810262     -5.818396      2.961633
  Mo     -4.305501     -4.412054      3.207079
  N      -2.849327     -4.982660      4.489936
  C      -1.807254     -5.848736      3.936325
  C      -2.495413     -6.891618      3.083216
  H      -1.244143     -6.358881      4.731940
  H      -1.086811     -5.255146      3.344159
  H      -3.134160     -7.508911      3.727401
  H      -1.774185     -7.552587      2.577296
  H      -6.387757     -7.733645      2.285219
  H      -5.158230     -7.757101      3.566315
  H      -4.856615     -6.761353      0.679003
  H      -3.994522     -8.158922      1.396253
  H      -2.017010     -3.879435      0.017005
  H      -4.806195     -3.494574      0.239699
  H      -1.476839     -5.843896      1.170955
  H      -2.720715     -6.402839      0.039081
  C      -2.043136     -2.577060      2.163415
  C      -0.773098     -2.571202      1.534019
  C       0.147572     -1.560149      1.745282
  C      -0.161854     -0.499071      2.608582
  C      -1.380323     -0.484365      3.258268
  C      -2.344724     -1.505766      3.076309
  C      -3.576604     -1.510380      3.822454
  O      -4.269884     -2.614805      3.896409
  C      -4.168262     -0.408929      4.559721
  F      -5.216746     -0.864298      5.324249
  S      -3.852200      1.191796      4.568590
  C      -7.101955     -5.504245      3.328944
  C      -7.889221     -6.407956      4.073565
  C      -9.151581     -6.051959      4.523341
  C      -9.683891     -4.786895      4.228425
  C      -8.974045     -3.914838      3.420562
  C      -7.692759     -4.252590      2.929449
  C      -6.993474     -3.464352      1.929937
  O      -5.723193     -3.497620      1.829040
  C      -7.667567     -2.703160      0.856633
  F      -9.012496     -2.623044      0.992170
  S      -6.926676     -2.039788     -0.432980
  C      -2.587106     -4.339236      5.680893
  C      -1.262876     -4.182027      6.152866
  C      -0.987429     -3.456225      7.301731
  C      -2.018133     -2.881125      8.062423
  C      -3.327309     -3.073225      7.667490
  C      -3.644698     -3.793128      6.491793
  C      -5.021887     -4.063605      6.184987
  O      -5.472037     -4.455687      5.077053
  C      -6.086553     -4.015477      7.252754
  F      -7.120340     -3.248993      6.861192
  S      -6.094525     -4.885933      8.603067
  H      -0.475566     -3.404709      0.898975
  H       1.120200     -1.608828      1.253753
  H       0.560681      0.296917      2.789799
  H      -1.618096      0.324761      3.944458
  H      -7.465839     -7.371413      4.357487
  H      -9.718960     -6.752558      5.138086
  H     -10.657363     -4.494648      4.621884
  H      -9.400410     -2.945649      3.174540
  H      -0.433231     -4.578431      5.570631
  H       0.052056     -3.318202      7.603783
  H      -1.790134     -2.298295      8.954150
  H      -4.139022     -2.647245      8.256419
  N      -4.056740     -4.083197     -0.170443
  N      -4.227133     -4.493004     -1.382006
  H      -3.392498     -5.037802     -1.663239
71
Coordinates from ORCA-job /scratch/magstr/orcajob__5670658-UWRl/orca E -7299.164685842576
  N      -2.946780     -3.608298      1.903064
  C      -2.828908     -4.295948      0.633233
  C      -2.540809     -5.762021      0.914313
  N      -3.367449     -6.227053      2.064014
  C      -4.429790     -7.168149      1.604580
  C      -5.498587     -7.210976      2.668238
  N      -5.810255     -5.819185      2.962261
  Mo     -4.305633     -4.412131      3.207360
  N      -2.849434     -4.982755      4.490207
  C      -1.807331     -5.848531      3.936173
  C      -2.495419     -6.891438      3.083132
  H      -1.243741     -6.358774      4.731380
  H      -1.087367     -5.254478      3.343896
  H      -3.134014     -7.508958      3.727219
  H      -1.774236     -7.552179      2.576866
  H      -6.387419     -7.734460      2.285562
  H      -5.157583     -7.757732      3.566388
  H      -4.857062     -6.760898      0.679302
  H      -3.994238     -8.158513      1.395602
  H      -2.017177     -3.879378      0.017254
  H      -4.806905     -3.495733      0.239036
  H      -1.477053     -5.843571      1.170943
  H      -2.720490     -6.403175      0.039137
  C      -2.043401     -2.576864      2.162665
  C      -0.773326     -2.570655      1.533108
  C       0.147359     -1.559677      1.744348
  C      -0.161713     -0.498765      2.608006
  C      -1.379923     -0.484395      3.258113
  C      -2.344365     -1.505744      3.076067
  C      -3.576009     -1.510397      3.822486
  O      -4.269711     -2.614497      3.895353
  C      -4.167081     -0.409304      4.560980
  F      -5.216674     -0.864768      5.323897
  S      -3.849628      1.191076      4.572221
  C      -7.101747     -5.505076      3.329514
  C      -7.889264     -6.408764      4.073996
  C      -9.151346     -6.052410      4.524154
  C      -9.683325     -4.787046      4.229744
  C      -8.973518     -3.915130      3.421744
  C      -7.692504     -4.253276      2.930121
  C      -6.993750     -3.465511      1.929958
  O      -5.723447     -3.498402      1.828015
  C      -7.668720     -2.705337      0.856481
  F      -9.013855     -2.627539      0.991323
  S      -6.928680     -2.040764     -0.433048
  C      -2.587306     -4.339678      5.681343
  C      -1.263229     -4.183573      6.154132
  C      -0.987865     -3.458009      7.303167
  C      -2.018482     -2.881929      8.063226
  C      -3.327575     -3.072876      7.667501
  C      -3.644923     -3.792619      6.491683
  C      -5.022122     -4.062028      6.184342
  O      -5.472106     -4.454880      5.076543
  C      -6.087487     -4.011686      7.251315
  F      -7.118887     -3.242189      6.859563
  S      -6.098680     -4.883365      8.600825
  H      -0.475611     -3.404104      0.898101
  H       1.119832     -1.608155      1.252488
  H       0.560915      0.297120      2.789270
  H      -1.617493      0.324454      3.944712
  H      -7.466098     -7.372405      4.357644
  H      -9.718853     -6.752911      5.138894
  H     -10.656539     -4.494672      4.623741
  H      -9.399584     -2.945757      3.175960
  H      -0.433510     -4.580698      5.572511
  H       0.051561     -3.320951      7.605863
  H      -1.790441     -2.299272      8.955055
  H      -4.139238     -2.646094      8.255919
  N      -4.056628     -4.083307     -0.171130
  N      -4.225126     -4.490437     -1.383866
  H      -3.389518     -5.033362     -1.665844
