74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.205876549109
  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
  H      -3.588555     -4.889563      0.676234
  H      -4.934396     -3.977747      0.596367
  H      -5.048383     -5.571470      0.906412
  N      -4.182398     -6.365285      3.849834
  N      -4.068808     -7.712933      4.282665
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.367071245470
  N      -3.043799     -3.535841      1.973334
  C      -3.025960     -4.144993      0.648326
  C      -2.524316     -5.598680      0.873673
  N      -3.330467     -6.138761      2.007141
  C      -4.362432     -7.095543      1.480019
  C      -5.515933     -7.170911      2.485896
  N      -5.810374     -5.770331      2.804766
  Mo     -4.358148     -4.349053      3.207947
  N      -2.859138     -4.930063      4.372141
  C      -1.786241     -5.799740      3.878819
  C      -2.432323     -6.836755      2.973129
  H      -1.280760     -6.307329      4.708195
  H      -1.043560     -5.199930      3.329161
  H      -3.031009     -7.501811      3.617420
  H      -1.680091     -7.432908      2.438074
  H      -6.384054     -7.671939      2.038184
  H      -5.231785     -7.727842      3.387864
  H      -4.765597     -6.688224      0.549350
  H      -3.920634     -8.078902      1.280848
  H      -2.409873     -3.583583     -0.066464
  H      -4.084884     -4.151195      0.248460
  H      -1.467194     -5.567204      1.148937
  H      -2.630577     -6.218942     -0.021772
  C      -2.051669     -2.617140      2.243492
  C      -0.814287     -2.613883      1.570781
  C       0.172049     -1.699426      1.876663
  C      -0.030441     -0.740264      2.868143
  C      -1.235959     -0.692790      3.532544
  C      -2.262291     -1.603925      3.231831
  C      -3.549776     -1.542300      3.878054
  O      -4.237826     -2.628433      4.010954
  C      -4.167708     -0.343409      4.339936
  F      -5.357400     -0.597325      4.960807
  S      -3.731521      1.223657      4.125927
  C      -7.106660     -5.503740      3.172133
  C      -7.901608     -6.481546      3.803874
  C      -9.185967     -6.208209      4.216732
  C      -9.753855     -4.951784      3.993698
  C      -9.028431     -3.982847      3.338710
  C      -7.716697     -4.230869      2.900541
  C      -6.958703     -3.288454      2.114421
  O      -5.682142     -3.390370      2.102221
  C      -7.510960     -2.263152      1.273729
  F      -8.856034     -2.193814      1.168614
  S      -6.586514     -1.208042      0.417467
  C      -2.580744     -4.242453      5.537516
  C      -1.259041     -3.973439      5.940132
  C      -0.985722     -3.203461      7.050876
  C      -2.023107     -2.679909      7.823073
  C      -3.328152     -2.965479      7.491612
  C      -3.646154     -3.763897      6.378032
  C      -5.006707     -4.175121      6.102824
  O      -5.336770     -4.586967      4.925838
  C      -6.045238     -4.249133      7.088316
  F      -7.240773     -4.576485      6.522459
  S      -6.004177     -4.086516      8.721891
  H      -0.599030     -3.360109      0.820643
  H       1.118112     -1.745573      1.355068
  H       0.755746     -0.046385      3.126357
  H      -1.384915      0.019996      4.329195
  H      -7.472367     -7.444507      4.039387
  H      -9.750829     -6.967681      4.739450
  H     -10.754318     -4.737129      4.340284
  H      -9.465427     -3.008398      3.181054
  H      -0.431370     -4.315207      5.337783
  H       0.041114     -2.981290      7.304918
  H      -1.807819     -2.047856      8.672605
  H      -4.132671     -2.549352      8.077234
  N      -4.519342     -4.751323      1.109486
  H      -3.581986     -4.905895      0.661690
  H      -4.969158     -3.981017      0.596217
  H      -5.075415     -5.583657      0.902583
  N      -4.181772     -6.369111      3.905282
  N      -4.048395     -7.684339      4.343410
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.505606140806
  N      -3.028050     -3.530208      1.963030
  C      -2.996119     -4.131169      0.634782
  C      -2.500203     -5.616968      0.863269
  N      -3.315078     -6.160769      1.999821
  C      -4.362929     -7.129003      1.470716
  C      -5.541531     -7.200273      2.466100
  N      -5.839504     -5.788749      2.794237
  Mo     -4.365872     -4.353449      3.211254
  N      -2.844387     -4.930340      4.378117
  C      -1.766168     -5.801426      3.875645
  C      -2.402552     -6.847952      2.971223
  H      -1.256152     -6.303856      4.706400
  H      -1.027909     -5.197825      3.322423
  H      -2.999945     -7.505441      3.632715
  H      -1.645147     -7.440673      2.435057
  H      -6.407203     -7.698396      2.007172
  H      -5.270274     -7.760614      3.365439
  H      -4.758753     -6.725545      0.537681
  H      -3.921549     -8.114099      1.274805
  H      -2.370452     -3.565482     -0.073833
  H      -4.076922     -4.130760      0.214643
  H      -1.444384     -5.583157      1.143132
  H      -2.601885     -6.238572     -0.033742
  C      -2.035042     -2.610607      2.243126
  C      -0.792647     -2.608801      1.575467
  C       0.194845     -1.694102      1.885821
  C      -0.012898     -0.733687      2.876928
  C      -1.223893     -0.686265      3.536085
  C      -2.251905     -1.597459      3.232317
  C      -3.542640     -1.532604      3.877442
  O      -4.238063     -2.622098      4.014015
  C      -4.161032     -0.331390      4.339082
  F      -5.351891     -0.586844      4.960311
  S      -3.724381      1.237191      4.126216
  C      -7.139131     -5.513836      3.160019
  C      -7.937974     -6.495693      3.784088
  C      -9.223606     -6.222672      4.199498
  C      -9.789079     -4.960806      3.987453
  C      -9.059953     -3.986386      3.340846
  C      -7.746459     -4.232151      2.899185
  C      -6.989704     -3.278869      2.122843
  O      -5.708317     -3.381474      2.104642
  C      -7.544596     -2.243751      1.292206
  F      -8.892958     -2.181584      1.195990
  S      -6.629533     -1.175169      0.439059
  C      -2.565855     -4.236244      5.542871
  C      -1.242596     -3.963453      5.942672
  C      -0.968465     -3.189794      7.053694
  C      -2.007372     -2.666587      7.827298
  C      -3.314767     -2.955294      7.496523
  C      -3.635378     -3.757168      6.384359
  C      -5.002641     -4.167834      6.115201
  O      -5.342506     -4.584911      4.937316
  C      -6.040955     -4.238791      7.105792
  F      -7.238419     -4.565572      6.539914
  S      -5.998736     -4.073407      8.739645
  H      -0.575540     -3.356620      0.824954
  H       1.145002     -1.741222      1.367435
  H       0.773503     -0.038226      3.139548
  H      -1.376158      0.028449      4.332009
  H      -7.509713     -7.463270      4.011586
  H      -9.791260     -6.987090      4.716315
  H     -10.790932     -4.746193      4.336579
  H      -9.495178     -3.007901      3.192293
  H      -0.414324     -4.306422      5.338113
  H       0.060499     -2.965239      7.306338
  H      -1.792430     -2.031848      8.678180
  H      -4.120162     -2.538552      8.083426
  N      -4.539840     -4.761187      1.102159
  H      -3.575343     -4.920008      0.645738
  H      -4.998174     -3.984229      0.592293
  H      -5.100329     -5.591390      0.894452
  N      -4.195143     -6.377015      3.950995
  N      -4.052936     -7.639437      4.379518
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.625227778070
  N      -3.013357     -3.526246      1.953185
  C      -2.967784     -4.118714      0.623235
  C      -2.478805     -5.634943      0.855572
  N      -3.300926     -6.181930      1.993649
  C      -4.362625     -7.158826      1.463361
  C      -5.566144     -7.225666      2.445833
  N      -5.868271     -5.806079      2.783653
  Mo     -4.373712     -4.357756      3.214246
  N      -2.830000     -4.929369      4.383068
  C      -1.748021     -5.800520      3.872079
  C      -2.375470     -6.857046      2.969614
  H      -1.233460     -6.297363      4.704303
  H      -1.014148     -5.193694      3.315053
  H      -2.969655     -7.504163      3.646899
  H      -1.613843     -7.446338      2.433394
  H      -6.428663     -7.719884      1.974767
  H      -5.308603     -7.790918      3.342120
  H      -4.749535     -6.758028      0.527373
  H      -3.922242     -8.145773      1.270818
  H      -2.332718     -3.549992     -0.077970
  H      -4.065273     -4.110838      0.183819
  H      -1.424314     -5.598533      1.140063
  H      -2.576162     -6.257788     -0.042674
  C      -2.019755     -2.606414      2.243292
  C      -0.772369     -2.606461      1.581417
  C       0.216056     -1.691833      1.896162
  C       0.002961     -0.729858      2.886020
  C      -1.213348     -0.682125      3.539110
  C      -2.242613     -1.593208      3.232392
  C      -3.536079     -1.524555      3.875831
  O      -4.238329     -2.615870      4.016401
  C      -4.154389     -0.321207      4.336426
  F      -5.346421     -0.577145      4.958124
  S      -3.716468      1.248452      4.123983
  C      -7.169549     -5.524347      3.147277
  C      -7.972301     -6.510740      3.762519
  C      -9.258816     -6.238861      4.180335
  C      -9.821725     -4.971815      3.980566
  C      -9.089069     -3.991780      3.343751
  C      -7.773910     -4.234446      2.898526
  C      -7.018712     -3.269686      2.133396
  O      -5.734142     -3.371989      2.107954
  C      -7.576406     -2.224056      1.313989
  F      -8.927691     -2.169179      1.226515
  S      -6.671466     -1.141711      0.465665
  C      -2.551563     -4.229449      5.546345
  C      -1.227138     -3.953157      5.943492
  C      -0.952311     -3.176618      7.054890
  C      -1.992477     -2.654216      7.829816
  C      -3.301686     -2.945616      7.499404
  C      -3.624650     -3.750235      6.388605
  C      -4.997784     -4.159686      6.125820
  O      -5.347919     -4.582022      4.947728
  C      -6.034734     -4.227145      7.121400
  F      -7.234644     -4.553123      6.556352
  S      -5.990253     -4.058713      8.755488
  H      -0.553310     -3.355968      0.831061
  H       1.170192     -1.740330      1.381449
  H       0.789240     -0.032900      3.152915
  H      -1.369242      0.034964      4.333586
  H      -7.545026     -7.482756      3.981106
  H      -9.829128     -7.008526      4.690236
  H     -10.824744     -4.757671      4.332197
  H      -9.522533     -3.009517      3.205369
  H      -0.398491     -4.297153      5.336802
  H       0.078498     -2.950045      7.306320
  H      -1.778118     -2.017603      8.682297
  H      -4.107909     -2.528660      8.087601
  N      -4.559520     -4.771542      1.095432
  H      -3.571037     -4.933892      0.632188
  H      -5.024458     -3.989899      0.589710
  H      -5.124244     -5.598596      0.887593
  N      -4.207578     -6.386439      3.996156
  N      -4.059139     -7.584485      4.413473
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.726396527976
  N      -2.999291     -3.523031      1.943614
  C      -2.939611     -4.106169      0.613033
  C      -2.459099     -5.652335      0.849654
  N      -3.287400     -6.203054      1.987403
  C      -4.359620     -7.186998      1.457687
  C      -5.585901     -7.247174      2.427634
  N      -5.896620     -5.821984      2.773609
  Mo     -4.382314     -4.361338      3.216008
  N      -2.816670     -4.927340      4.386002
  C      -1.732274     -5.798111      3.866894
  C      -2.350956     -6.865864      2.966704
  H      -1.213196     -6.289212      4.700583
  H      -1.002691     -5.188425      3.306027
  H      -2.941639     -7.502723      3.657511
  H      -1.585512     -7.451651      2.431317
  H      -6.444106     -7.738953      1.945395
  H      -5.340100     -7.816372      3.321961
  H      -4.737591     -6.790765      0.517685
  H      -3.919748     -8.175714      1.270005
  H      -2.294563     -3.535306     -0.079155
  H      -4.049003     -4.089226      0.154124
  H      -1.406104     -5.612975      1.139340
  H      -2.551833     -6.275974     -0.049877
  C      -2.005189     -2.603847      2.244386
  C      -0.752461     -2.606515      1.589619
  C       0.236790     -1.692462      1.909148
  C       0.017899     -0.728458      2.896789
  C      -1.203980     -0.679714      3.542396
  C      -2.234177     -1.590362      3.232303
  C      -3.530455     -1.517377      3.872571
  O      -4.239108     -2.609211      4.016929
  C      -4.148639     -0.311983      4.331073
  F      -5.342242     -0.567558      4.952491
  S      -3.708801      1.258417      4.118866
  C      -7.198033     -5.535013      3.135166
  C      -8.004525     -6.526046      3.741624
  C      -9.291430     -6.255804      4.162140
  C      -9.851840     -4.983917      3.975365
  C      -9.116143     -3.998452      3.348740
  C      -7.799531     -4.237324      2.899303
  C      -7.046617     -3.260363      2.146091
  O      -5.760114     -3.361082      2.111584
  C      -7.607998     -2.203671      1.339100
  F      -8.961910     -2.156495      1.260819
  S      -6.714525     -1.107219      0.496589
  C      -2.538494     -4.222187      5.547404
  C      -1.213219     -3.943121      5.942360
  C      -0.937622     -3.164630      7.054436
  C      -1.978707     -2.643142      7.830457
  C      -3.289382     -2.936309      7.499749
  C      -3.614636     -3.742848      6.390095
  C      -4.993266     -4.149990      6.133585
  O      -5.353989     -4.577364      4.955880
  C      -6.028351     -4.213428      7.133666
  F      -7.231046     -4.537910      6.569636
  S      -5.981538     -4.042213      8.768057
  H      -0.531119     -3.357972      0.840042
  H       1.195100     -1.743004      1.399056
  H       0.803789     -0.030212      3.168223
  H      -1.364098      0.040336      4.334567
  H      -7.578151     -7.502207      3.950900
  H      -9.864032     -7.030707      4.664957
  H     -10.855682     -4.770474      4.329888
  H      -9.548004     -3.012733      3.221311
  H      -0.384396     -4.288260      5.333713
  H       0.094867     -2.936822      7.305039
  H      -1.765066     -2.005580      8.684932
  H      -4.096325     -2.519228      8.089155
  N      -4.579023     -4.781298      1.087806
  H      -3.568696     -4.946807      0.619740
  H      -5.048904     -3.996025      0.586889
  H      -5.148173     -5.604077      0.879906
  N      -4.222770     -6.397595      4.038970
  N      -4.070174     -7.529276      4.443272
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.808680745483
  N      -2.985533     -3.520546      1.934377
  C      -2.910895     -4.093387      0.604429
  C      -2.441189     -5.669881      0.846048
  N      -3.274378     -6.225143      1.981371
  C      -4.354450     -7.213866      1.453578
  C      -5.602934     -7.265193      2.409621
  N      -5.925745     -5.836715      2.763229
  Mo     -4.392055     -4.363951      3.216864
  N      -2.803796     -4.923588      4.386908
  C      -1.718361     -5.793556      3.859370
  C      -2.327608     -6.875677      2.962882
  H      -1.193362     -6.278168      4.693981
  H      -0.994260     -5.180468      3.293914
  H      -2.911786     -7.504999      3.666241
  H      -1.558507     -7.457153      2.428680
  H      -6.455612     -7.754848      1.915615
  H      -5.368740     -7.838752      3.302292
  H      -4.722197     -6.822959      0.508329
  H      -3.915377     -8.204519      1.271965
  H      -2.254820     -3.521457     -0.076695
  H      -4.026587     -4.065186      0.125377
  H      -1.389897     -5.627195      1.141580
  H      -2.529048     -6.293680     -0.054932
  C      -1.991037     -2.603031      2.246812
  C      -0.732345     -2.609412      1.600931
  C       0.257588     -1.696436      1.925692
  C       0.032189     -0.729515      2.909745
  C      -1.195697     -0.678764      3.546022
  C      -2.226499     -1.588743      3.232164
  C      -3.525757     -1.510693      3.867501
  O      -4.240525     -2.601608      4.015668
  C      -4.143822     -0.303084      4.322574
  F      -5.339402     -0.557239      4.942924
  S      -3.701304      1.267584      4.110197
  C      -7.225890     -5.546149      3.122365
  C      -8.036226     -6.542529      3.718762
  C      -9.323163     -6.274859      4.142244
  C      -9.880973     -4.998233      3.970541
  C      -9.142410     -4.006898      3.355802
  C      -7.824486     -4.240821      2.901528
  C      -7.074437     -3.250175      2.162252
  O      -5.787231     -3.347975      2.116517
  C      -7.640268     -2.180999      1.369834
  F      -8.996538     -2.141892      1.301024
  S      -6.759515     -1.069368      0.535303
  C      -2.525911     -4.213426      5.545719
  C      -1.200040     -3.932207      5.938819
  C      -0.923430     -3.152650      7.051857
  C      -1.964991     -2.632113      7.828863
  C      -3.276861     -2.926028      7.497219
  C      -3.604521     -3.733765      6.388591
  C      -4.988472     -4.137283      6.138651
  O      -5.360658     -4.569764      4.962315
  C      -6.021023     -4.195777      7.143180
  F      -7.227065     -4.517880      6.580845
  S      -5.971322     -4.021738      8.777821
  H      -0.508201     -3.363318      0.853048
  H       1.220412     -1.749952      1.421502
  H       0.817352     -0.030103      3.185976
  H      -1.360846      0.045243      4.334596
  H      -7.610684     -7.522760      3.917324
  H      -9.897856     -7.055528      4.636778
  H     -10.885361     -4.786019      4.328351
  H      -9.572695     -3.017891      3.241138
  H      -0.371344     -4.278738      5.328328
  H       0.110634     -2.924484      7.301917
  H      -1.752147     -1.994619      8.685802
  H      -4.084341     -2.508849      8.087830
  N      -4.599273     -4.790882      1.079367
  H      -3.569151     -4.959289      0.608720
  H      -5.072397     -4.003067      0.584076
  H      -5.173427     -5.608315      0.871512
  N      -4.240792     -6.409866      4.082271
  N      -4.080678     -7.487444      4.476102
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.874932539081
  N      -2.971913     -3.518458      1.925400
  C      -2.881372     -4.080215      0.597316
  C      -2.425427     -5.687473      0.844747
  N      -3.262090     -6.248257      1.975578
  C      -4.347087     -7.239341      1.451277
  C      -5.616756     -7.279056      2.392201
  N      -5.955325     -5.849743      2.752490
  Mo     -4.403126     -4.365042      3.216354
  N      -2.791883     -4.918080      4.385137
  C      -1.706864     -5.787048      3.848996
  C      -2.305559     -6.886877      2.958207
  H      -1.174083     -6.264309      4.683697
  H      -0.989840     -5.169700      3.278103
  H      -2.879278     -7.513665      3.673468
  H      -1.532626     -7.462929      2.425162
  H      -6.462750     -7.767140      1.885875
  H      -5.393913     -7.857019      3.283869
  H      -4.703176     -6.855003      0.499316
  H      -3.909385     -8.232276      1.277394
  H      -2.212842     -3.508482     -0.070598
  H      -3.996673     -4.038136      0.097574
  H      -1.376071     -5.641060      1.146742
  H      -2.508164     -6.310685     -0.057957
  C      -1.977084     -2.603712      2.250840
  C      -0.711520     -2.615125      1.616193
  C       0.278894     -1.703732      1.946927
  C       0.046007     -0.732723      2.925741
  C      -1.188544     -0.678695      3.550338
  C      -2.219565     -1.587804      3.232030
  C      -3.522202     -1.503856      3.860133
  O      -4.242776     -2.592486      4.011972
  C      -4.140388     -0.293659      4.310166
  F      -5.338493     -0.545325      4.928250
  S      -3.694409      1.276731      4.097239
  C      -7.252991     -5.557492      3.108909
  C      -8.066995     -6.560142      3.693946
  C      -9.353636     -6.296242      4.120825
  C      -9.908987     -5.015072      3.966489
  C      -9.167945     -4.017233      3.365296
  C      -7.848914     -4.244770      2.905386
  C      -7.102519     -3.238863      2.182069
  O      -5.815612     -3.332142      2.122653
  C      -7.673896     -2.155876      1.406650
  F      -9.032279     -2.125274      1.347633
  S      -6.807105     -1.027951      0.582350
  C      -2.514255     -4.203230      5.540671
  C      -1.187834     -3.921006      5.932275
  C      -0.909622     -3.141447      7.046529
  C      -1.951018     -2.621416      7.824503
  C      -3.263992     -2.914442      7.491347
  C      -3.594556     -3.722557      6.383578
  C      -4.983708     -4.120703      6.140377
  O      -5.368062     -4.558162      4.966560
  C      -6.013390     -4.173196      7.149372
  F      -7.223235     -4.491599      6.589315
  S      -5.960459     -3.996491      8.784081
  H      -0.483757     -3.372118      0.871162
  H       1.246749     -1.761348      1.450364
  H       0.830064     -0.032291      3.207183
  H      -1.359814      0.050470      4.333751
  H      -7.641932     -7.544222      3.880229
  H      -9.930007     -7.083307      4.605870
  H     -10.913624     -4.804828      4.328146
  H      -9.596863     -3.025230      3.265375
  H      -0.359739     -4.269502      5.320032
  H       0.126024     -2.914269      7.296287
  H      -1.738709     -1.985167      8.684370
  H      -4.071573     -2.496846      8.083225
  N      -4.620620     -4.799910      1.069653
  H      -3.573119     -4.971088      0.599060
  H      -5.095205     -4.010437      0.580660
  H      -5.200706     -5.611017      0.861934
  N      -4.262359     -6.421814      4.125803
  N      -4.087493     -7.471631      4.515848
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.929665780386
  N      -2.958601     -3.516765      1.916761
  C      -2.852491     -4.067767      0.591250
  C      -2.412982     -5.704655      0.845245
  N      -3.251403     -6.270531      1.970529
  C      -4.338937     -7.261425      1.451248
  C      -5.627792     -7.288034      2.376051
  N      -5.983388     -5.860715      2.741833
  Mo     -4.414489     -4.364687      3.214340
  N      -2.781688     -4.911289      4.380385
  C      -1.698314     -5.778679      3.836973
  C      -2.286669     -6.896701      2.953954
  H      -1.157206     -6.248204      4.671363
  H      -0.988626     -5.157324      3.260450
  H      -2.847663     -7.523272      3.680054
  H      -1.509806     -7.467509      2.422475
  H      -6.466520     -7.774909      1.856988
  H      -5.416215     -7.870604      3.267570
  H      -4.681867     -6.884220      0.491331
  H      -3.903904     -8.257241      1.286609
  H      -2.170611     -3.497592     -0.062328
  H      -3.959833     -4.009853      0.071841
  H      -1.365588     -5.654067      1.153466
  H      -2.490833     -6.326919     -0.059151
  C      -1.963503     -2.605583      2.256166
  C      -0.690416     -2.623063      1.634791
  C       0.300238     -1.713628      1.972176
  C       0.059215     -0.737549      2.944372
  C      -1.182409     -0.679122      3.555398
  C      -2.213198     -1.587238      3.231923
  C      -3.519585     -1.496972      3.850789
  O      -4.245249     -2.582410      4.005865
  C      -4.138299     -0.283853      4.294490
  F      -5.339319     -0.532268      4.909130
  S      -3.688431      1.285766      4.080727
  C      -7.277927     -5.568935      3.095432
  C      -8.095050     -6.578652      3.668179
  C      -9.381164     -6.319707      4.098759
  C      -9.934458     -5.034453      3.963358
  C      -9.191520     -4.029658      3.376711
  C      -7.871665     -4.249589      2.910662
  C      -7.129525     -3.227881      2.204436
  O      -5.843530     -3.315005      2.129589
  C      -7.707408     -2.130637      1.447558
  F      -9.067569     -2.108425      1.397941
  S      -6.854754     -0.986253      0.635321
  C      -2.504318     -4.192502      5.532425
  C      -1.177156     -3.910831      5.922799
  C      -0.896449     -3.132477      7.038377
  C      -1.936867     -2.612195      7.817509
  C      -3.251002     -2.902381      7.482660
  C      -3.585185     -3.709964      6.375481
  C      -4.979003     -4.101265      6.138674
  O      -5.375073     -4.543100      4.968311
  C      -6.006033     -4.147319      7.151908
  F      -7.219652     -4.460828      6.594300
  S      -5.950132     -3.968601      8.786433
  H      -0.458206     -3.383596      0.893662
  H       1.273418     -1.776264      1.484769
  H       0.841836     -0.036343      3.231282
  H      -1.360723      0.056076      4.332353
  H      -7.669845     -7.566030      3.841078
  H      -9.958608     -7.113546      4.573492
  H     -10.939040     -4.826964      4.329260
  H      -9.619442     -3.035200      3.292820
  H      -0.350315     -4.261880      5.308811
  H       0.140798     -2.907844      7.287869
  H      -1.724426     -1.978393      8.680529
  H      -4.057977     -2.483885      8.076003
  N      -4.642156     -4.808463      1.058888
  H      -3.581493     -4.982226      0.591031
  H      -5.116676     -4.018021      0.576260
  H      -5.229086     -5.613064      0.851685
  N      -4.284791     -6.433497      4.168386
  N      -4.091423     -7.471558      4.559876
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7354.975948634754
  N      -2.945663     -3.515453      1.908496
  C      -2.825242     -4.056673      0.585650
  C      -2.404442     -5.720934      0.846656
  N      -3.242625     -6.290746      1.966222
  C      -4.330839     -7.279230      1.453480
  C      -5.636328     -7.292369      2.361609
  N      -6.008581     -5.869747      2.731584
  Mo     -4.425329     -4.363166      3.210792
  N      -2.773460     -4.903447      4.372656
  C      -1.692386     -5.768467      3.824111
  C      -2.271708     -6.903239      2.950582
  H      -1.143403     -6.230228      4.658225
  H      -0.989159     -5.144253      3.242197
  H      -2.819607     -7.529340      3.685952
  H      -1.490878     -7.469883      2.421531
  H      -6.467424     -7.778481      1.829659
  H      -5.436066     -7.879775      3.253646
  H      -4.659220     -6.909623      0.484752
  H      -3.900097     -8.278657      1.299481
  H      -2.129415     -3.489347     -0.053204
  H      -3.916772     -3.981532      0.048856
  H      -1.358817     -5.665631      1.160106
  H      -2.477991     -6.342127     -0.059228
  C      -1.950355     -2.608508      2.262518
  C      -0.669415     -2.632971      1.656064
  C       0.321364     -1.725888      2.000698
  C       0.072023     -0.743989      2.965218
  C      -1.176867     -0.680081      3.561283
  C      -2.207054     -1.586999      3.231914
  C      -3.517589     -1.490284      3.839863
  O      -4.247390     -2.572019      3.997489
  C      -4.137301     -0.273993      4.276235
  F      -5.341522     -0.518699      4.886294
  S      -3.683348      1.294447      4.061477
  C      -7.299916     -5.580578      3.082534
  C      -8.119542     -6.597866      3.642460
  C      -9.404955     -6.344754      4.076974
  C      -9.956584     -5.055984      3.961444
  C      -9.212318     -4.044078      3.389734
  C      -7.892002     -4.255669      2.917232
  C      -7.154522     -3.218475      2.228416
  O      -5.869765     -3.297875      2.136982
  C      -7.739917     -2.107227      1.490990
  F      -9.101498     -2.093046      1.450116
  S      -6.901084     -0.946667      0.692086
  C      -2.496411     -4.181620      5.521476
  C      -1.168250     -3.901960      5.910899
  C      -0.884209     -3.126008      7.027888
  C      -1.922910     -2.604815      7.808462
  C      -3.238282     -2.890398      7.471943
  C      -3.576662     -3.696557      6.364964
  C      -4.974326     -4.080111      6.133698
  O      -5.380755     -4.525420      4.967288
  C      -5.999337     -4.119984      7.150657
  F      -7.216256     -4.427802      6.595124
  S      -5.941213     -3.940341      8.784796
  H      -0.432134     -3.397360      0.919698
  H       1.299961     -1.794361      1.523695
  H       0.853052     -0.042418      3.257731
  H      -1.362872      0.061710      4.330780
  H      -7.693616     -7.587882      3.801316
  H      -9.982882     -7.145447      4.540964
  H     -10.960788     -4.851860      4.331889
  H      -9.639564     -3.047768      3.322562
  H      -0.343255     -4.255886      5.295143
  H       0.154612     -2.905297      7.277073
  H      -1.709592     -1.974575      8.674721
  H      -4.043947     -2.470639      8.067004
  N      -4.663219     -4.816460      1.047115
  H      -3.595140     -4.992510      0.584620
  H      -5.136453     -4.025306      0.570514
  H      -5.257753     -5.614599      0.841029
  N      -4.306718     -6.446793      4.210248
  N      -4.096047     -7.474220      4.604816
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.015862672435
  N      -2.933313     -3.514367      1.900785
  C      -2.799895     -4.046947      0.580354
  C      -2.399530     -5.735525      0.848299
  N      -3.235628     -6.308675      1.962388
  C      -4.322889     -7.293098      1.457444
  C      -5.642238     -7.292869      2.349111
  N      -6.030316     -5.876806      2.721989
  Mo     -4.435522     -4.360463      3.205696
  N      -2.767304     -4.894662      4.362265
  C      -1.688609     -5.756846      3.810431
  C      -2.260112     -6.906936      2.947603
  H      -1.132048     -6.210845      4.644251
  H      -0.991028     -5.130841      3.223260
  H      -2.794653     -7.532982      3.690613
  H      -1.475280     -7.470047      2.421543
  H      -6.465356     -7.778837      1.804584
  H      -5.453154     -7.885062      3.241686
  H      -4.636011     -6.931917      0.479577
  H      -3.897779     -8.296707      1.315187
  H      -2.089553     -3.483660     -0.043616
  H      -3.868761     -3.953776      0.029061
  H      -1.355389     -5.675150      1.165733
  H      -2.469404     -6.355422     -0.058985
  C      -1.937846     -2.612367      2.269773
  C      -0.648945     -2.644805      1.679624
  C       0.341998     -1.740518      2.032026
  C       0.084499     -0.752163      2.987989
  C      -1.171744     -0.681614      3.567978
  C      -2.201118     -1.586987      3.232030
  C      -3.516251     -1.483692      3.827532
  O      -4.249271     -2.561444      3.986917
  C      -4.137366     -0.264052      4.255666
  F      -5.345111     -0.504781      4.860007
  S      -3.679105      1.302863      4.039813
  C      -7.318748     -5.592043      3.070718
  C      -8.140248     -6.617078      3.617742
  C      -9.424825     -6.370300      4.056453
  C      -9.975127     -5.078630      3.961196
  C      -9.230075     -4.059695      3.404244
  C      -7.909705     -4.262666      2.925006
  C      -7.177244     -3.210728      2.253208
  O      -5.893988     -3.281124      2.144518
  C      -7.771206     -2.086279      1.535757
  F      -9.133877     -2.079924      1.503141
  S      -6.945938     -0.909908      0.750699
  C      -2.490569     -4.170619      5.508366
  C      -1.161210     -3.894109      5.897222
  C      -0.873308     -3.121541      7.015754
  C      -1.909806     -2.598965      7.797968
  C      -3.226425     -2.878602      7.459776
  C      -3.569259     -3.682576      6.352561
  C      -4.969950     -4.057930      6.125711
  O      -5.385066     -4.505727      4.963275
  C      -5.993638     -4.092165      7.145799
  F      -7.213274     -4.393738      6.591720
  S      -5.933897     -3.912714      8.779438
  H      -0.406270     -3.413380      0.948765
  H       1.326039     -1.815647      1.566486
  H       0.863999     -0.050737      3.286185
  H      -1.365831      0.067180      4.329206
  H      -7.713210     -7.609147      3.762313
  H     -10.002727     -7.177716      4.509683
  H     -10.978655     -4.878283      4.336488
  H      -9.656908     -3.062090      3.353998
  H      -0.338392     -4.250981      5.279748
  H       0.167025     -2.905754      7.264687
  H      -1.695021     -1.973141      8.667497
  H      -4.030309     -2.457372      8.056716
  N      -4.683540     -4.823281      1.034194
  H      -3.614112     -5.001217      0.579625
  H      -5.154423     -4.031271      0.563075
  H      -5.286133     -5.614719      0.829716
  N      -4.328638     -6.462274      4.251957
  N      -4.101457     -7.481349      4.650721
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.050902585880
  N      -2.921536     -3.513307      1.893624
  C      -2.776509     -4.038651      0.574999
  C      -2.397858     -5.747920      0.849407
  N      -3.230415     -6.323876      1.958900
  C      -4.315741     -7.303081      1.462659
  C      -5.646128     -7.290328      2.338491
  N      -6.048262     -5.881980      2.713185
  Mo     -4.444836     -4.356661      3.199153
  N      -2.763106     -4.885156      4.349672
  C      -1.686515     -5.744091      3.796308
  C      -2.251678     -6.907598      2.945107
  H      -1.122835     -6.190492      4.629847
  H      -0.993623     -5.117433      3.204041
  H      -2.772988     -7.533746      3.694390
  H      -1.462901     -7.467937      2.422510
  H      -6.461178     -7.776678      1.781899
  H      -5.468042     -7.887379      3.231391
  H      -4.613567     -6.951036      0.475663
  H      -3.897494     -8.311332      1.332889
  H      -2.051133     -3.480521     -0.034137
  H      -3.817609     -3.927250      0.012234
  H      -1.354831     -5.682345      1.169333
  H      -2.464783     -6.366324     -0.059207
  C      -1.925943     -2.616918      2.277684
  C      -0.629109     -2.658299      1.705003
  C       0.362137     -1.757265      2.065646
  C       0.096873     -0.761956      3.012368
  C      -1.166718     -0.683624      3.575416
  C      -2.195212     -1.587007      3.232238
  C      -3.515378     -1.477035      3.814045
  O      -4.250784     -2.550744      3.974448
  C      -4.138193     -0.253878      4.233197
  F      -5.349735     -0.490460      4.830855
  S      -3.675366      1.311200      4.016133
  C      -7.334331     -5.603118      3.060262
  C      -8.156961     -6.635968      3.594512
  C      -9.440630     -6.395901      4.037694
  C      -9.990036     -5.101979      3.962784
  C      -9.244808     -4.076127      3.420044
  C      -7.924774     -4.270402      2.933809
  C      -7.197647     -3.204774      2.278034
  O      -5.916076     -3.265187      2.151917
  C      -7.801069     -2.068298      1.580581
  F      -9.164525     -2.069530      1.555658
  S      -6.988948     -0.876644      0.809376
  C      -2.486644     -4.159709      5.493730
  C      -1.155950     -3.887219      5.882414
  C      -0.863878     -3.118758      7.002604
  C      -1.897866     -2.594425      7.786577
  C      -3.215712     -2.867161      7.446731
  C      -3.563032     -3.668370      6.338876
  C      -4.965960     -4.035427      6.115155
  O      -5.387841     -4.484713      4.956315
  C      -5.989132     -4.064802      7.137707
  F      -7.210812     -4.359755      6.584261
  S      -5.928425     -3.886719      8.770799
  H      -0.380932     -3.431381      0.980290
  H       1.351591     -1.839826      1.612474
  H       0.875053     -0.061253      3.316325
  H      -1.369033      0.072415      4.327774
  H      -7.728452     -7.629548      3.724790
  H     -10.017996     -7.209862      4.480382
  H     -10.992641     -4.905808      4.343213
  H      -9.671543     -3.077783      3.386604
  H      -0.335459     -4.246931      5.263308
  H       0.177879     -2.908571      7.251356
  H      -1.681143     -1.973581      8.659315
  H      -4.017517     -2.444328      8.045609
  N      -4.703071     -4.828728      1.020038
  H      -3.638455     -5.008046      0.575750
  H      -5.170839     -4.035394      0.553725
  H      -5.314038     -5.613426      0.817528
  N      -4.349890     -6.480673      4.294623
  N      -4.107438     -7.491420      4.697610
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.082079474898
  N      -2.910343     -3.512103      1.886959
  C      -2.754892     -4.031712      0.569369
  C      -2.398750     -5.757563      0.849361
  N      -3.226753     -6.336127      1.955519
  C      -4.309504     -7.309657      1.468628
  C      -5.648074     -7.285425      2.329833
  N      -6.062294     -5.885245      2.705333
  Mo     -4.453299     -4.351743      3.191184
  N      -2.760795     -4.875110      4.335288
  C      -1.685743     -5.730490      3.781879
  C      -2.245894     -6.905411      2.942830
  H      -1.115394     -6.169547      4.615125
  H      -0.996648     -5.104181      3.184684
  H      -2.754295     -7.532185      3.697272
  H      -1.453274     -7.463535      2.423924
  H      -6.455154     -7.772785      1.762079
  H      -5.480516     -7.887193      3.222791
  H      -4.592657     -6.967754      0.472767
  H      -3.898948     -8.322800      1.351952
  H      -2.013935     -3.479890     -0.024984
  H      -3.765586     -3.902288     -0.002323
  H      -1.356433     -5.686981      1.170295
  H      -2.463416     -6.374257     -0.060561
  C      -1.914652     -2.622034      2.285980
  C      -0.610000     -2.673374      1.731778
  C       0.381766     -1.776123      2.101126
  C       0.109316     -0.773447      3.038090
  C      -1.161539     -0.686137      3.583462
  C      -2.189257     -1.586951      3.232425
  C      -3.514797     -1.470088      3.799490
  O      -4.251996     -2.539769      3.960319
  C      -4.139356     -0.243187      4.209026
  F      -5.354930     -0.475386      4.799229
  S      -3.671471      1.319699      3.990588
  C      -7.346628     -5.613477      3.051476
  C      -8.169532     -6.654095      3.573387
  C      -9.452248     -6.420992      4.021355
  C     -10.001288     -5.125498      3.966497
  C      -9.256613     -4.092874      3.437037
  C      -7.937305     -4.278515      2.943525
  C      -7.215921     -3.200375      2.302261
  O      -5.936221     -3.250123      2.158920
  C      -7.829595     -2.053317      1.624473
  F      -9.193562     -2.062018      1.606842
  S      -7.030271     -0.846956      0.866663
  C      -2.484578     -4.149047      5.478096
  C      -1.152522     -3.881126      5.867035
  C      -0.856252     -3.117250      6.989010
  C      -1.887626     -2.590965      7.774750
  C      -3.206622     -2.856289      7.433228
  C      -3.558182     -3.654305      6.324363
  C      -4.962635     -4.013274      6.102413
  O      -5.389284     -4.463014      4.946461
  C      -5.986095     -4.038764      7.126680
  F      -7.209127     -4.326881      6.572913
  S      -5.925045     -3.863256      8.759259
  H      -0.356453     -3.451317      1.013778
  H       1.376577     -1.866900      1.661141
  H       0.886525     -0.074129      3.347936
  H      -1.371983      0.077272      4.326534
  H      -7.739238     -7.648686      3.689633
  H     -10.028537     -7.241278      4.454003
  H     -11.002768     -4.933879      4.352368
  H      -9.683631     -3.094316      3.419953
  H      -0.334293     -4.243369      5.246437
  H       0.186808     -2.912979      7.237707
  H      -1.668686     -1.975390      8.650576
  H      -4.006270     -2.431862      8.033988
  N      -4.722007     -4.832357      1.004462
  H      -3.667877     -5.012515      0.572581
  H      -5.185995     -4.037093      0.542310
  H      -5.341512     -5.610223      0.804079
  N      -4.370676     -6.502109      4.339203
  N      -4.113295     -7.505920      4.745896
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.110051169031
  N      -2.899682     -3.510718      1.880701
  C      -2.734778     -4.026199      0.563327
  C      -2.401479     -5.764085      0.847710
  N      -3.224374     -6.345149      1.952066
  C      -4.304312     -7.313070      1.474837
  C      -5.648335     -7.278686      2.322962
  N      -6.072395     -5.886650      2.698526
  Mo     -4.460890     -4.345836      3.181925
  N      -2.760243     -4.864744      4.319622
  C      -1.685962     -5.716211      3.767504
  C      -2.242424     -6.900258      2.940738
  H      -1.109575     -6.148331      4.600510
  H      -0.999696     -5.091199      3.165704
  H      -2.738605     -7.527944      3.699435
  H      -1.446136     -7.456796      2.425685
  H      -6.447802     -7.767591      1.745131
  H      -5.490713     -7.885022      3.215725
  H      -4.573785     -6.982275      0.470510
  H      -3.901947     -8.331172      1.371684
  H      -1.977714     -3.481900     -0.016268
  H      -3.714984     -3.879164     -0.015677
  H      -1.359461     -5.689025      1.168271
  H      -2.464531     -6.378876     -0.063505
  C      -1.903917     -2.627667      2.294282
  C      -0.591676     -2.689913      1.759253
  C       0.400868     -1.797027      2.137660
  C       0.122011     -0.786692      3.064587
  C      -1.155865     -0.689239      3.591809
  C      -2.183091     -1.586814      3.232406
  C      -3.514143     -1.462765      3.784029
  O      -4.252855     -2.528451      3.944960
  C      -4.140160     -0.231793      4.183459
  F      -5.359907     -0.459219      4.765713
  S      -3.666487      1.328482      3.963328
  C      -7.355622     -5.622913      3.044550
  C      -8.177873     -6.671208      3.554729
  C      -9.459605     -6.445277      4.007824
  C     -10.008906     -5.148903      3.972491
  C      -9.265615     -4.109634      3.455134
  C      -7.947415     -4.286757      2.954054
  C      -7.232262     -3.197340      2.325444
  O      -5.954612     -3.236056      2.165435
  C      -7.856732     -2.041213      1.666700
  F      -9.220961     -2.057226      1.655971
  S      -7.069743     -0.820771      0.921695
  C      -2.484356     -4.138818      5.462089
  C      -1.151023     -3.875635      5.851682
  C      -0.850790     -3.116540      6.975532
  C      -1.879624     -2.588315      7.762933
  C      -3.199641     -2.846236      7.419711
  C      -3.554929     -3.640828      6.309555
  C      -4.960267     -3.992259      6.088014
  O      -5.389606     -4.441399      4.933965
  C      -5.984802     -4.015087      7.113127
  F      -7.208496     -4.296399      6.557986
  S      -5.924121     -3.843411      8.745320
  H      -0.333137     -3.473046      1.048398
  H       1.400886     -1.896754      1.711484
  H       0.898707     -0.089484      3.380435
  H      -1.374046      0.081536      4.325400
  H      -7.745508     -7.666354      3.657367
  H     -10.034243     -7.271667      4.431107
  H     -11.009088     -4.962227      4.364106
  H      -9.693347     -3.111363      3.453732
  H      -0.334813     -4.239886      5.229767
  H       0.193413     -2.918108      7.224300
  H      -1.658400     -1.978001      8.641624
  H      -3.997254     -2.420376      8.022190
  N      -4.740690     -4.834020      0.987435
  H      -3.701928     -5.014438      0.569753
  H      -5.200325     -4.036212      0.528905
  H      -5.368829     -5.605091      0.789162
  N      -4.390643     -6.526726      4.386709
  N      -4.118688     -7.523803      4.795522
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.135248539176
  N      -2.889533     -3.509262      1.874769
  C      -2.715706     -4.022212      0.556935
  C      -2.405140     -5.767224      0.844166
  N      -3.222845     -6.350885      1.948196
  C      -4.299946     -7.313749      1.480719
  C      -5.646809     -7.270440      2.317789
  N      -6.078676     -5.886156      2.692880
  Mo     -4.467757     -4.339038      3.171444
  N      -2.761426     -4.854253      4.303108
  C      -1.686966     -5.701452      3.753366
  C      -2.240754     -6.892390      2.938462
  H      -1.105260     -6.127109      4.586228
  H      -1.002628     -5.078466      3.147485
  H      -2.725596     -7.521460      3.700633
  H      -1.440981     -7.447823      2.427279
  H      -6.439244     -7.761413      1.731276
  H      -5.498240     -7.880978      3.210198
  H      -4.557166     -6.995199      0.468394
  H      -3.905833     -8.336671      1.391487
  H      -1.942023     -3.486759     -0.007798
  H      -3.667569     -3.857830     -0.028994
  H      -1.363047     -5.688664      1.163349
  H      -2.467055     -6.379872     -0.068386
  C      -1.893668     -2.633902      2.302239
  C      -0.574151     -2.707897      1.786752
  C       0.419428     -1.819988      2.174448
  C       0.135065     -0.801812      3.091267
  C      -1.149432     -0.693106      3.600076
  C      -2.176600     -1.586711      3.231945
  C      -3.513076     -1.455014      3.767717
  O      -4.253429     -2.516689      3.928729
  C      -4.139861     -0.219537      4.156595
  F      -5.363887     -0.441508      4.730640
  S      -3.659338      1.337622      3.934227
  C      -7.361337     -5.631156      3.039742
  C      -8.181953     -6.686990      3.539017
  C      -9.462646     -6.468396      3.997663
  C     -10.012893     -5.171839      3.981134
  C      -9.271921     -4.126049      3.474464
  C      -7.955234     -4.294789      2.965458
  C      -7.246941     -3.195245      2.347408
  O      -5.971508     -3.222840      2.171487
  C      -7.882579     -2.031571      1.706993
  F      -9.246854     -2.054857      1.702941
  S      -7.107544     -0.797626      0.974090
  C      -2.486131     -4.129154      5.446255
  C      -1.151740     -3.870488      5.836894
  C      -0.848062     -3.116093      6.962680
  C      -1.874633     -2.586166      7.751483
  C      -3.195483     -2.837226      7.406490
  C      -3.553679     -3.628350      6.294850
  C      -4.959377     -3.973077      6.072410
  O      -5.389305     -4.420519      4.919049
  C      -5.985677     -3.994648      7.097345
  F      -7.209416     -4.269378      6.539744
  S      -5.926110     -3.828036      8.729373
  H      -0.311166     -3.496470      1.083315
  H       1.424427     -1.929317      1.762513
  H       0.911768     -0.107462      3.413214
  H      -1.374719      0.084937      4.324174
  H      -7.747280     -7.682292      3.628609
  H     -10.035018     -7.300673      4.412434
  H     -11.011605     -4.990488      4.378842
  H      -9.700822     -3.128507      3.487907
  H      -0.337112     -4.236015      5.213895
  H       0.197081     -2.923026      7.211674
  H      -1.651308     -1.980806      8.632735
  H      -3.991415     -2.410270      8.010403
  N      -4.759543     -4.833450      0.968867
  H      -3.739576     -5.013631      0.566758
  H      -5.214230     -4.032478      0.513565
  H      -5.396273     -5.597649      0.772452
  N      -4.410016     -6.554203      4.437571
  N      -4.122998     -7.546095      4.846423
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.157968621211
  N      -2.879857     -3.507931      1.869015
  C      -2.697312     -4.019996      0.550203
  C      -2.408942     -5.766986      0.838449
  N      -3.221792     -6.353276      1.943531
  C      -4.296368     -7.311871      1.485688
  C      -5.643627     -7.260909      2.314079
  N      -6.081281     -5.883776      2.688505
  Mo     -4.473943     -4.331535      3.159878
  N      -2.764270     -4.843831      4.286230
  C      -1.688595     -5.686337      3.739758
  C      -2.240582     -6.881919      2.935786
  H      -1.102508     -6.106139      4.572681
  H      -1.005220     -5.065904      3.130583
  H      -2.715276     -7.512517      3.700768
  H      -1.437554     -7.436851      2.428535
  H      -6.429938     -7.754268      1.720434
  H      -5.503044     -7.875317      3.206046
  H      -4.543144     -7.006531      0.465856
  H      -3.910273     -8.339335      1.410641
  H      -1.906644     -3.494774      0.000415
  H      -3.624311     -3.838203     -0.043278
  H      -1.366448     -5.686394      1.155627
  H      -2.470095     -6.377247     -0.075516
  C      -1.883754     -2.640791      2.309451
  C      -0.557366     -2.727177      1.813489
  C       0.437503     -1.844845      2.210537
  C       0.148651     -0.818821      3.117428
  C      -1.141921     -0.697917      3.607857
  C      -2.169585     -1.586796      3.230791
  C      -3.511174     -1.446892      3.750715
  O      -4.253640     -2.504506      3.912063
  C      -4.137667     -0.206427      4.128733
  F      -5.365975     -0.421987      4.694680
  S      -3.649035      1.347085      3.903403
  C      -7.363814     -5.638025      3.037308
  C      -8.181767     -6.701253      3.526644
  C      -9.461346     -6.490186      3.991336
  C     -10.013274     -5.194133      3.992767
  C      -9.275628     -4.141918      3.495212
  C      -7.960874     -4.302386      2.977875
  C      -7.260153     -3.193808      2.368104
  O      -5.987038     -3.210448      2.177195
  C      -7.907126     -2.024108      1.745120
  F      -9.271270     -2.054728      1.747500
  S      -7.143690     -0.777306      1.023456
  C      -2.490044     -4.120193      5.431187
  C      -1.154931     -3.865447      5.823258
  C      -0.848581     -3.115395      6.950998
  C      -1.873353     -2.584200      7.740787
  C      -3.194801     -2.829448      7.393904
  C      -3.554800     -3.617261      6.280680
  C      -4.960432     -3.956392      6.056066
  O      -5.388751     -4.400989      4.902018
  C      -5.989159     -3.978320      7.079603
  F      -7.212365     -4.246886      6.518417
  S      -5.931625     -3.818029      8.711766
  H      -0.290561     -3.521289      1.117556
  H       1.447150     -1.964293      1.813012
  H       0.925907     -0.128069      3.445536
  H      -1.373468      0.087169      4.322683
  H      -7.744570     -7.696353      3.603811
  H     -10.030788     -7.328166      4.398549
  H     -11.010344     -5.018496      4.396947
  H      -9.706169     -3.145502      3.522548
  H      -0.341290     -4.231347      5.199472
  H       0.197252     -2.926865      7.200390
  H      -1.648362     -1.983207      8.624216
  H      -3.989607     -2.401887      7.998847
  N      -4.779018     -4.830600      0.948814
  H      -3.779463     -5.010257      0.563001
  H      -5.228136     -4.025839      0.496490
  H      -5.424212     -5.587894      0.753829
  N      -4.428364     -6.584260      4.492026
  N      -4.126124     -7.571301      4.897953
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.178427457272
  N      -2.870775     -3.506929      1.863194
  C      -2.679318     -4.019784      0.543154
  C      -2.412111     -5.763434      0.830388
  N      -3.220772     -6.352403      1.937624
  C      -4.293049     -7.307716      1.489274
  C      -5.638470     -7.250174      2.311745
  N      -6.080409     -5.879417      2.685511
  Mo     -4.479679     -4.323345      3.147198
  N      -2.768865     -4.833492      4.269310
  C      -1.690881     -5.670874      3.726742
  C      -2.241485     -6.869214      2.932280
  H      -1.101417     -6.085449      4.559999
  H      -1.007632     -5.053148      3.115222
  H      -2.707309     -7.501630      3.699528
  H      -1.435414     -7.424092      2.428963
  H      -6.419771     -7.746199      1.712774
  H      -5.504376     -7.867981      3.203209
  H      -4.531376     -7.016604      0.462494
  H      -3.914265     -8.339256      1.428710
  H      -1.871479     -3.506243      0.008323
  H      -3.585334     -3.820185     -0.059126
  H      -1.368967     -5.682796      1.145460
  H      -2.472710     -6.371086     -0.085087
  C      -1.874158     -2.648408      2.315570
  C      -0.541346     -2.747804      1.838948
  C       0.455129     -1.871693      2.245349
  C       0.162855     -0.837937      3.142647
  C      -1.133181     -0.703969      3.614841
  C      -2.161996     -1.587255      3.228654
  C      -3.508246     -1.438387      3.732985
  O      -4.253591     -2.491814      3.895100
  C      -4.133056     -0.192466      4.099956
  F      -5.365588     -0.400409      4.658237
  S      -3.634883      1.356875      3.870915
  C      -7.363122     -5.643260      3.037532
  C      -8.177323     -6.713706      3.518150
  C      -9.455674     -6.510352      3.989483
  C     -10.010049     -5.215479      4.007860
  C      -9.276812     -4.156941      3.517626
  C      -7.964450     -4.309232      2.991477
  C      -7.272164     -3.192566      2.387553
  O      -6.001418     -3.198590      2.182608
  C      -7.930639     -2.018441      1.781031
  F      -9.294509     -2.056792      1.789790
  S      -7.178814     -0.759368      1.069453
  C      -2.496333     -4.111961      5.417243
  C      -1.160910     -3.860319      5.811115
  C      -0.852851     -3.114120      6.940840
  C      -1.876439     -2.582265      7.731109
  C      -3.198218     -2.823083      7.382164
  C      -3.558715     -3.607817      6.267269
  C      -4.963958     -3.942605      6.039254
  O      -5.388477     -4.383108      4.883081
  C      -5.995664     -3.966679      7.060085
  F      -7.217838     -4.229604      6.494263
  S      -5.941065     -3.814006      8.692719
  H      -0.271378     -3.547501      1.150505
  H       1.469047     -2.001752      1.862290
  H       0.941232     -0.151563      3.477036
  H      -1.370002      0.087841      4.320802
  H      -7.737408     -7.708290      3.583610
  H     -10.021468     -7.353859      4.390248
  H     -11.005281     -5.045910      4.418939
  H      -9.709464     -3.161987      3.557781
  H      -0.347555     -4.225578      5.186865
  H       0.193407     -2.929078      7.190843
  H      -1.650403     -1.984891      8.616324
  H      -3.992605     -2.395566      7.987682
  N      -4.799690     -4.825217      0.927230
  H      -3.819744     -5.004435      0.557675
  H      -5.242429     -4.016060      0.477781
  H      -5.453183     -5.575454      0.733053
  N      -4.445996     -6.615903      4.549765
  N      -4.127689     -7.600025      4.949715
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.196814066046
  N      -2.862339     -3.506408      1.856980
  C      -2.661608     -4.021843      0.535717
  C      -2.414153     -5.756873      0.819940
  N      -3.219552     -6.348281      1.930195
  C      -4.289775     -7.301239      1.491096
  C      -5.631430     -7.238327      2.310475
  N      -6.076289     -5.873122      2.683881
  Mo     -4.485025     -4.314571      3.133393
  N      -2.775182     -4.823273      4.252737
  C      -1.693857     -5.655059      3.714642
  C      -2.243414     -6.854414      2.927977
  H      -1.102290     -6.065153      4.548648
  H      -1.009826     -5.040030      3.101932
  H      -2.702033     -7.488410      3.697030
  H      -1.434525     -7.409959      2.428823
  H      -6.409094     -7.737066      1.708022
  H      -5.502069     -7.859203      3.201350
  H      -4.521591     -7.025004      0.457974
  H      -3.917328     -8.336286      1.445201
  H      -1.836625     -3.521396      0.015649
  H      -3.549884     -3.803932     -0.076670
  H      -1.370172     -5.678628      1.133234
  H      -2.474339     -6.361837     -0.097088
  C      -1.864808     -2.656708      2.320231
  C      -0.526094     -2.769660      1.862576
  C       0.472369     -1.900425      2.278279
  C       0.177782     -0.859207      3.166503
  C      -1.123077     -0.711464      3.620766
  C      -2.153728     -1.588224      3.225264
  C      -3.504129     -1.429588      3.714534
  O      -4.253242     -2.478653      3.877937
  C      -4.125754     -0.177823      4.070414
  F      -5.362381     -0.376850      4.621702
  S      -3.616695      1.366879      3.836905
  C      -7.359344     -5.646790      3.040500
  C      -8.168644     -6.724315      3.513713
  C      -9.445595     -6.528942      3.992398
  C     -10.003199     -5.235895      4.026720
  C      -9.275520     -4.171094      3.541935
  C      -7.966041     -4.315212      3.006367
  C      -7.283123     -3.191300      2.405789
  O      -6.014722     -3.187144      2.187736
  C      -7.953229     -2.014323      1.814735
  F      -9.316713     -2.060984      1.829870
  S      -7.213259     -0.743503      1.112038
  C      -2.505079     -4.104536      5.404778
  C      -1.169785     -3.855028      5.800772
  C      -0.861071     -3.112088      6.932489
  C      -1.884177     -2.580270      7.722703
  C      -3.206020     -2.818257      7.371527
  C      -3.565626     -3.600220      6.254887
  C      -4.970201     -3.932025      6.022270
  O      -5.388757     -4.367103      4.862558
  C      -6.005371     -3.960202      7.039097
  F      -7.226047     -4.218128      6.467724
  S      -5.954604     -3.816545      8.672522
  H      -0.253637     -3.574935      1.181499
  H       1.490124     -2.041528      1.909592
  H       0.957829     -0.178009      3.507349
  H      -1.364088      0.086624      4.318488
  H      -7.725785     -7.718091      3.568137
  H     -10.006952     -7.377854      4.387861
  H     -10.996352     -5.072755      4.445209
  H      -9.710762     -3.177906      3.593860
  H      -0.355990     -4.218576      5.176372
  H       0.185340     -2.929355      7.183308
  H      -1.657826     -1.985650      8.609297
  H      -4.000751     -2.391528      7.977160
  N      -4.821993     -4.817311      0.904078
  H      -3.858593     -4.996579      0.550012
  H      -5.257386     -4.003111      0.457461
  H      -5.483656     -5.560446      0.709952
  N      -4.462691     -6.648010      4.610276
  N      -4.128528     -7.629279      5.000657
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.211315909859
  N      -2.854638     -3.506500      1.850178
  C      -2.644033     -4.026313      0.528053
  C      -2.414668     -5.747761      0.807472
  N      -3.217913     -6.341300      1.921100
  C      -4.286105     -7.292815      1.490973
  C      -5.622381     -7.225504      2.310107
  N      -6.069285     -5.864964      2.683546
  Mo     -4.490131     -4.305313      3.118417
  N      -2.783158     -4.813260      4.236849
  C      -1.697614     -5.639185      3.703564
  C      -2.246138     -6.838257      2.922634
  H      -1.105230     -6.045609      4.538759
  H      -1.012003     -5.026635      3.090893
  H      -2.699359     -7.473780      3.693059
  H      -1.434669     -7.394991      2.427815
  H      -6.397881     -7.726924      1.706162
  H      -5.495641     -7.848889      3.200311
  H      -4.513330     -7.032012      0.452196
  H      -3.918620     -8.330667      1.459899
  H      -1.802099     -3.540277      0.022487
  H      -3.516838     -3.789663     -0.095529
  H      -1.369763     -5.674768      1.119795
  H      -2.474478     -6.350126     -0.111083
  C      -1.855752     -2.665581      2.323214
  C      -0.511759     -2.792348      1.883919
  C       0.489023     -1.930473      2.308787
  C       0.193124     -0.882260      3.188633
  C      -1.111915     -0.720395      3.625458
  C      -2.144940     -1.589811      3.220462
  C      -3.498965     -1.420674      3.695374
  O      -4.252737     -2.465133      3.860530
  C      -4.115944     -0.162840      4.040224
  F      -5.356504     -0.351712      4.585309
  S      -3.594833      1.376841      3.801591
  C      -7.352692     -5.648477      3.046163
  C      -8.156007     -6.732870      3.513462
  C      -9.431338     -6.545666      4.000215
  C      -9.992855     -5.255010      4.049341
  C      -9.271816     -4.184070      3.568072
  C      -7.965708     -4.320053      3.022497
  C      -7.293080     -3.189565      2.422931
  O      -6.026988     -3.175749      2.192636
  C      -7.974904     -2.011250      1.846438
  F      -9.337907     -2.067036      1.868050
  S      -7.247303     -0.729110      1.151397
  C      -2.516241     -4.098001      5.393962
  C      -1.181496     -3.849552      5.792334
  C      -0.873247     -3.109215      6.926022
  C      -1.896632     -2.578180      7.715669
  C      -3.218248     -2.815038      7.362126
  C      -3.575588     -3.594580      6.243665
  C      -4.979227     -3.924732      6.005382
  O      -5.389931     -4.353014      4.840888
  C      -6.018140     -3.958932      7.017094
  F      -7.236952     -4.212548      6.439529
  S      -5.971808     -3.825561      8.651566
  H      -0.237437     -3.603084      1.209931
  H       1.510149     -2.082819      1.954157
  H       0.975255     -0.206885      3.536115
  H      -1.356108      0.083417      4.315738
  H      -7.710041     -7.725607      3.557595
  H      -9.987511     -7.399840      4.391582
  H     -10.983669     -5.098539      4.475739
  H      -9.710055     -3.192870      3.630670
  H      -0.366553     -4.210313      5.168053
  H       0.173058     -2.927529      7.177854
  H      -1.670745     -1.985381      8.603250
  H      -4.014108     -2.389897      7.967448
  N      -4.845971     -4.806827      0.879220
  H      -3.894192     -4.987022      0.539438
  H      -5.272808     -3.986949      0.435455
  H      -5.515560     -5.542673      0.684229
  N      -4.479462     -6.679202      4.672588
  N      -4.128935     -7.660109      5.050286
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.228366830906
  N      -2.847702     -3.507235      1.842891
  C      -2.626667     -4.033263      0.520465
  C      -2.413824     -5.736952      0.793746
  N      -3.216152     -6.331964      1.910673
  C      -4.282489     -7.282684      1.488752
  C      -5.612352     -7.212178      2.309771
  N      -6.060102     -5.855415      2.683864
  Mo     -4.495046     -4.296028      3.102476
  N      -2.792526     -4.803733      4.222063
  C      -1.702259     -5.623747      3.693941
  C      -2.250103     -6.821367      2.916889
  H      -1.110519     -6.027392      4.530862
  H      -1.014180     -5.013660      3.082427
  H      -2.700248     -7.457624      3.688277
  H      -1.436367     -7.380261      2.426898
  H      -6.387193     -7.715734      1.705836
  H      -5.486641     -7.837830      3.199244
  H      -4.506639     -7.036994      0.445051
  H      -3.918618     -8.322648      1.472184
  H      -1.768088     -3.562650      0.029129
  H      -3.484998     -3.777748     -0.115016
  H      -1.367984     -5.672261      1.106101
  H      -2.473328     -6.337052     -0.126184
  C      -1.847117     -2.674678      2.324783
  C      -0.498393     -2.815013      1.903297
  C       0.504762     -1.960603      2.337236
  C       0.208094     -0.905931      3.209330
  C      -1.100612     -0.730144      3.629149
  C      -2.136143     -1.591862      3.214524
  C      -3.493359     -1.411946      3.675849
  O      -4.252403     -2.451665      3.843080
  C      -4.104759     -0.148052      4.009748
  F      -5.349054     -0.325987      4.549312
  S      -3.571140      1.386434      3.765390
  C      -7.343928     -5.648642      3.053242
  C      -8.140560     -6.739762      3.515403
  C      -9.414354     -6.560981      4.010073
  C      -9.980426     -5.273192      4.072708
  C      -9.266687     -4.196177      3.593817
  C      -7.964054     -4.323965      3.038524
  C      -7.302154     -3.187502      2.438355
  O      -6.038192     -3.164709      2.197160
  C      -7.995206     -2.009089      1.875131
  F      -9.357683     -2.074594      1.902365
  S      -7.279898     -0.716163      1.187082
  C      -2.529170     -4.092423      5.384573
  C      -1.195258     -3.843985      5.785376
  C      -0.888391     -3.105518      6.920903
  C      -1.912712     -2.575815      7.709527
  C      -3.233784     -2.813041      7.353410
  C      -3.587715     -3.590611      6.233110
  C      -4.990178     -3.920393      5.989060
  O      -5.392254     -4.341005      4.819083
  C      -6.029574     -3.961412      6.998740
  F      -7.251267     -4.212267      6.425480
  S      -5.979146     -3.837771      8.633827
  H      -0.222456     -3.631012      1.236159
  H       1.528859     -2.124038      1.996368
  H       0.992384     -0.236661      3.563636
  H      -1.347326      0.078860      4.312653
  H      -7.691376     -7.731272      3.550012
  H      -9.964920     -7.420352      4.397910
  H     -10.968939     -5.123636      4.506779
  H      -9.708331     -3.207164      3.665866
  H      -0.378647     -4.201200      5.161446
  H       0.157585     -2.923826      7.173920
  H      -1.688049     -1.984017      8.597841
  H      -4.031455     -2.390213      7.958046
  N      -4.871078     -4.794425      0.852703
  H      -3.925856     -4.976511      0.526069
  H      -5.288174     -3.968245      0.411767
  H      -5.548207     -5.523138      0.655851
  N      -4.496300     -6.709432      4.736258
  N      -4.130954     -7.689073      5.097673
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.241991294432
  N      -2.841180     -3.508255      1.834932
  C      -2.609603     -4.042203      0.512993
  C      -2.411954     -5.725104      0.779390
  N      -3.214135     -6.320918      1.899260
  C      -4.278647     -7.271629      1.485145
  C      -5.601003     -7.198540      2.310523
  N      -6.048667     -5.844526      2.685766
  Mo     -4.499076     -4.286495      3.085999
  N      -2.802441     -4.794579      4.209416
  C      -1.707297     -5.609070      3.685870
  C      -2.254523     -6.804652      2.910432
  H      -1.117233     -6.011122      4.524640
  H      -1.016274     -5.001021      3.076464
  H      -2.703394     -7.441489      3.682347
  H      -1.438963     -7.366071      2.425145
  H      -6.376893     -7.703738      1.708642
  H      -5.474311     -7.825805      3.199317
  H      -4.501583     -7.040830      0.437413
  H      -3.916737     -8.312912      1.482582
  H      -1.734906     -3.587895      0.035478
  H      -3.453927     -3.767958     -0.134502
  H      -1.365190     -5.671972      1.092537
  H      -2.471647     -6.323517     -0.141620
  C      -1.838501     -2.683503      2.324241
  C      -0.485988     -2.836856      1.918842
  C       0.519748     -1.989786      2.360938
  C       0.223238     -0.929462      3.226375
  C      -1.088403     -0.740406      3.630814
  C      -2.126678     -1.594155      3.207001
  C      -3.486517     -1.403350      3.656209
  O      -4.251370     -2.438105      3.825887
  C      -4.091437     -0.133538      3.979630
  F      -5.339018     -0.300000      4.514878
  S      -3.545216      1.395664      3.728931
  C      -7.332543     -5.646788      3.063539
  C      -8.121542     -6.744107      3.522948
  C      -9.393124     -6.573492      4.027077
  C      -9.963914     -5.288826      4.102171
  C      -9.258445     -4.206197      3.623176
  C      -7.960060     -4.326164      3.056835
  C      -7.309636     -3.184258      2.454047
  O      -6.047777     -3.153119      2.202341
  C      -8.014019     -2.006762      1.903861
  F      -9.375908     -2.082742      1.937661
  S      -7.311984     -0.703251      1.221737
  C      -2.543459     -4.087764      5.378224
  C      -1.210470     -3.838302      5.780984
  C      -0.905407     -3.100866      6.917841
  C      -1.930925     -2.572657      7.705342
  C      -3.251478     -2.811700      7.347638
  C      -3.602002     -3.588378      6.226054
  C      -5.003189     -3.919421      5.973931
  O      -5.394480     -4.330594      4.797747
  C      -6.050229     -3.972400      6.972342
  F      -7.263793     -4.220758      6.380960
  S      -6.016335     -3.865389      8.609743
  H      -0.209126     -3.657758      1.257889
  H       1.546175     -2.163807      2.032481
  H       1.009852     -0.266389      3.587127
  H      -1.336636      0.073034      4.308690
  H      -7.669182     -7.734313      3.548786
  H      -9.937324     -7.437705      4.413158
  H     -10.949490     -5.145926      4.545076
  H      -9.703485     -3.219368      3.703905
  H      -0.392021     -4.191123      5.157085
  H       0.140199     -2.917909      7.171494
  H      -1.707559     -1.980409      8.593473
  H      -4.050746     -2.390961      7.951399
  N      -4.896473     -4.779849      0.824989
  H      -3.953489     -4.964951      0.510396
  H      -5.302650     -3.946873      0.387019
  H      -5.580646     -5.501403      0.625543
  N      -4.513677     -6.737358      4.800416
  N      -4.133256     -7.719435      5.142902
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.254340564471
  N      -2.835194     -3.509497      1.826081
  C      -2.593067     -4.053077      0.505372
  C      -2.409774     -5.713452      0.764578
  N      -3.212635     -6.308880      1.886683
  C      -4.275544     -7.259967      1.479069
  C      -5.589838     -7.185558      2.310074
  N      -6.035858     -5.833490      2.687284
  Mo     -4.502467     -4.277535      3.068511
  N      -2.812680     -4.786445      4.198262
  C      -1.713030     -5.595928      3.678961
  C      -2.260499     -6.788800      2.903724
  H      -1.125771     -5.997563      4.519785
  H      -1.018481     -4.990078      3.072191
  H      -2.710433     -7.425026      3.675787
  H      -1.443657     -7.353905      2.423618
  H      -6.368295     -7.691199      1.711256
  H      -5.461208     -7.814575      3.198079
  H      -4.498422     -7.042535      0.428126
  H      -3.914241     -8.301901      1.489293
  H      -1.702702     -3.615639      0.041524
  H      -3.422801     -3.760561     -0.154138
  H      -1.362171     -5.675227      1.079170
  H      -2.470345     -6.310861     -0.157136
  C      -1.830333     -2.691701      2.322170
  C      -0.474506     -2.856890      1.931941
  C       0.533544     -2.016959      2.382385
  C       0.237263     -0.952217      3.242545
  C      -1.076954     -0.751088      3.632456
  C      -2.117656     -1.596765      3.198884
  C      -3.479766     -1.395519      3.636920
  O      -4.250529     -2.425307      3.808804
  C      -4.077901     -0.120101      3.950490
  F      -5.328476     -0.275088      4.481985
  S      -3.519461      1.403926      3.693411
  C      -7.319796     -5.644325      3.073717
  C      -8.100826     -6.747674      3.530845
  C      -9.370370     -6.585431      4.043869
  C      -9.946358     -5.304199      4.130055
  C      -9.249467     -4.216099      3.650340
  C      -7.955165     -4.328135      3.073746
  C      -7.316207     -3.181114      2.467872
  O      -6.056173     -3.142122      2.207147
  C      -8.031167     -2.005240      1.929666
  F      -9.392468     -2.092235      1.968460
  S      -7.342131     -0.691393      1.253747
  C      -2.558145     -4.084344      5.372925
  C      -1.226627     -3.832214      5.778318
  C      -0.925336     -3.095113      6.916764
  C      -1.953348     -2.569955      7.702854
  C      -3.272716     -2.812763      7.342666
  C      -3.617077     -3.587919      6.218936
  C      -5.015738     -3.920359      5.959671
  O      -5.396752     -4.321974      4.777181
  C      -6.064738     -3.981922      6.953850
  F      -7.277062     -4.227733      6.358471
  S      -6.030681     -3.883079      8.592031
  H      -0.196598     -3.681989      1.276473
  H       1.561963     -2.200708      2.065620
  H       1.025928     -0.295399      3.610209
  H      -1.326434      0.065665      4.306078
  H      -7.645232     -7.736446      3.548669
  H      -9.908002     -7.454418      4.428429
  H     -10.929132     -5.168033      4.581229
  H      -9.698205     -3.231592      3.738677
  H      -0.405531     -4.179602      5.154936
  H       0.119438     -2.909466      7.171851
  H      -1.732703     -1.977048      8.591044
  H      -4.075537     -2.396307      7.945403
  N      -4.921460     -4.764118      0.795350
  H      -3.978263     -4.953134      0.492372
  H      -5.315593     -3.923862      0.360406
  H      -5.612057     -5.479087      0.592561
  N      -4.531205     -6.764063      4.864579
  N      -4.139119     -7.745882      5.184782
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.265470765376
  N      -2.829715     -3.510285      1.817224
  C      -2.576727     -4.065034      0.498858
  C      -2.407161     -5.702655      0.751295
  N      -3.211588     -6.296466      1.874473
  C      -4.272355     -7.248543      1.472541
  C      -5.577979     -7.172966      2.310280
  N      -6.022129     -5.822048      2.689385
  Mo     -4.505439     -4.268319      3.050862
  N      -2.823517     -4.778924      4.189903
  C      -1.719979     -5.584527      3.674288
  C      -2.267659     -6.774541      2.897554
  H      -1.136220     -5.986751      4.517225
  H      -1.021617     -4.980855      3.070536
  H      -2.720436     -7.410221      3.669093
  H      -1.449967     -7.343437      2.422529
  H      -6.360015     -7.678636      1.715944
  H      -5.445731     -7.802788      3.197634
  H      -4.496347     -7.043872      0.419147
  H      -3.909874     -8.290328      1.494863
  H      -1.671213     -3.644953      0.048732
  H      -3.391247     -3.755112     -0.172778
  H      -1.359005     -5.682647      1.068017
  H      -2.469335     -6.299838     -0.170650
  C      -1.822792     -2.698434      2.319040
  C      -0.464277     -2.874128      1.942521
  C       0.545726     -2.040541      2.400531
  C       0.249633     -0.972094      3.256102
  C      -1.066796     -0.760260      3.632711
  C      -2.109444     -1.598522      3.189975
  C      -3.473527     -1.387494      3.617950
  O      -4.250213     -2.412283      3.792034
  C      -4.064817     -0.106778      3.921799
  F      -5.318015     -0.250425      4.450240
  S      -3.494788      1.412134      3.657709
  C      -7.306183     -5.640763      3.084522
  C      -8.079169     -6.749568      3.540563
  C      -9.346867     -6.595400      4.061754
  C      -9.928333     -5.317760      4.156969
  C      -9.240060     -4.224702      3.675531
  C      -7.949585     -4.329135      3.089716
  C      -7.321939     -3.177139      2.480643
  O      -6.063558     -3.130685      2.212449
  C      -8.046681     -2.003430      1.953462
  F      -9.407399     -2.101967      1.995843
  S      -7.370428     -0.679376      1.284134
  C      -2.572841     -4.082046      5.369761
  C      -1.242322     -3.827793      5.776666
  C      -0.943801     -3.090475      6.915882
  C      -1.973532     -2.566911      7.700605
  C      -3.292054     -2.813057      7.339131
  C      -3.632003     -3.588025      6.214169
  C      -5.028473     -3.922607      5.947288
  O      -5.399122     -4.313895      4.758606
  C      -6.080881     -3.996228      6.936135
  F      -7.290395     -4.242195      6.335281
  S      -6.050473     -3.912233      8.575359
  H      -0.185309     -3.702917      1.291991
  H       1.575772     -2.232960      2.094286
  H       1.039959     -0.320899      3.630221
  H      -1.317328      0.059375      4.302559
  H      -7.620447     -7.736863      3.551719
  H      -9.877942     -7.468814      4.445437
  H     -10.908497     -5.187964      4.615685
  H      -9.692637     -3.242472      3.769986
  H      -0.419274     -4.170571      5.153246
  H       0.100408     -2.902426      7.171630
  H      -1.754653     -1.972283      8.588055
  H      -4.097122     -2.399441      7.940651
  N      -4.945162     -4.746623      0.764667
  H      -4.000253     -4.940621      0.473300
  H      -5.325846     -3.898965      0.332753
  H      -5.641315     -5.455138      0.557988
  N      -4.552049     -6.787445      4.928865
  N      -4.147616     -7.775252      5.224865
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.275446349016
  N      -2.824441     -3.510168      1.807973
  C      -2.561145     -4.077259      0.492669
  C      -2.404888     -5.693601      0.738768
  N      -3.211655     -6.283872      1.862569
  C      -4.270816     -7.236869      1.464886
  C      -5.567297     -7.161510      2.309918
  N      -6.007848     -5.811335      2.691454
  Mo     -4.507182     -4.259615      3.033291
  N      -2.833627     -4.772488      4.184147
  C      -1.727338     -5.575364      3.671549
  C      -2.277015     -6.761698      2.892866
  H      -1.147945     -5.979567      4.516469
  H      -1.024509     -4.974687      3.070745
  H      -2.735064     -7.394977      3.663473
  H      -1.459304     -7.336252      2.423703
  H      -6.354146     -7.665995      1.720633
  H      -5.430430     -7.792467      3.196511
  H      -4.496914     -7.042564      0.409666
  H      -3.906366     -8.278100      1.497484
  H      -1.641300     -3.674453      0.055906
  H      -3.359488     -3.751165     -0.190783
  H      -1.356395     -5.694671      1.057418
  H      -2.470090     -6.291093     -0.183023
  C      -1.815580     -2.703223      2.314621
  C      -0.454931     -2.887892      1.949983
  C       0.556801     -2.060191      2.415095
  C       0.261057     -0.989281      3.267571
  C      -1.057204     -0.768282      3.632593
  C      -2.101522     -1.599453      3.180897
  C      -3.467302     -1.379841      3.600330
  O      -4.249585     -2.399883      3.776294
  C      -4.052096     -0.094232      3.895339
  F      -5.307363     -0.227301      4.421537
  S      -3.471858      1.419891      3.623918
  C      -7.292151     -5.637414      3.095066
  C      -8.057165     -6.751337      3.550413
  C      -9.323377     -6.605254      4.078759
  C      -9.910684     -5.331366      4.181421
  C      -9.230906     -4.233647      3.697955
  C      -7.943807     -4.330597      3.104227
  C      -7.326945     -3.173925      2.492290
  O      -6.069852     -3.120312      2.218464
  C      -8.060211     -2.002377      1.974986
  F      -9.420454     -2.112184      2.018376
  S      -7.395435     -0.668332      1.313637
  C      -2.586175     -4.080673      5.368526
  C      -1.256563     -3.823635      5.776936
  C      -0.961275     -3.085491      6.916600
  C      -1.992953     -2.563460      7.699879
  C      -3.310438     -2.813483      7.337253
  C      -3.645603     -3.588617      6.211106
  C      -5.039157     -3.926034      5.936399
  O      -5.400208     -4.306858      4.742334
  C      -6.094037     -4.012036      6.920838
  F      -7.301110     -4.257758      6.315777
  S      -6.065731     -3.940580      8.560734
  H      -0.174891     -3.719526      1.303423
  H       1.588064     -2.260134      2.117900
  H       1.052764     -0.343436      3.647983
  H      -1.308373      0.053263      4.299907
  H      -7.595235     -7.737037      3.555850
  H      -9.847960     -7.482914      4.461631
  H     -10.888542     -5.207757      4.646725
  H      -9.687500     -3.253749      3.797386
  H      -0.431589     -4.161867      5.153640
  H       0.082249     -2.894640      7.173097
  H      -1.776083     -1.966664      8.586327
  H      -4.117974     -2.402857      7.937584
  N      -4.967497     -4.728336      0.733354
  H      -4.021326     -4.928012      0.453399
  H      -5.333854     -3.873068      0.304578
  H      -5.668545     -5.431444      0.522703
  N      -4.572549     -6.809946      4.993527
  N      -4.162113     -7.797287      5.262478
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.284323295020
  N      -2.819673     -3.509053      1.798513
  C      -2.545902     -4.089269      0.487342
  C      -2.402530     -5.686811      0.727935
  N      -3.212622     -6.271902      1.851353
  C      -4.269389     -7.226298      1.457374
  C      -5.556193     -7.150872      2.310298
  N      -5.993540     -5.800963      2.693658
  Mo     -4.508592     -4.250482      3.015426
  N      -2.843693     -4.766585      4.180203
  C      -1.735749     -5.568171      3.669707
  C      -2.287431     -6.750939      2.888139
  H      -1.160515     -5.975061      4.516194
  H      -1.028633     -4.970414      3.071558
  H      -2.751899     -7.382552      3.656773
  H      -1.470176     -7.330676      2.424158
  H      -6.348202     -7.654231      1.727251
  H      -5.413069     -7.781649      3.196320
  H      -4.498575     -7.041850      0.400967
  H      -3.901430     -8.266309      1.499418
  H      -1.612646     -3.703780      0.063771
  H      -3.327871     -3.748464     -0.208068
  H      -1.354212     -5.711584      1.048589
  H      -2.472063     -6.285014     -0.193329
  C      -1.809194     -2.706251      2.309558
  C      -0.446699     -2.898837      1.955989
  C       0.566344     -2.076593      2.428183
  C       0.270676     -1.003993      3.278365
  C      -1.049246     -0.774956      3.632511
  C      -2.094727     -1.599374      3.171782
  C      -3.461952     -1.371862      3.583288
  O      -4.249562     -2.387196      3.760652
  C      -4.040315     -0.081673      3.869965
  F      -5.297298     -0.204574      4.394469
  S      -3.450292      1.427711      3.591369
  C      -7.278210     -5.633989      3.105267
  C      -8.035210     -6.752509      3.560978
  C      -9.300481     -6.614368      4.094964
  C      -9.894267     -5.344450      4.202528
  C      -9.222795     -4.242512      3.716538
  C      -7.938364     -4.332203      3.116787
  C      -7.331867     -3.170718      2.502939
  O      -6.075876     -3.109902      2.225288
  C      -8.072913     -2.001585      1.994678
  F      -9.432657     -2.123235      2.037020
  S      -7.419185     -0.657389      1.342396
  C      -2.598346     -4.079746      5.367984
  C      -1.269423     -3.820458      5.777779
  C      -0.977322     -3.081415      6.917720
  C      -2.010820     -2.560320      7.699583
  C      -3.327243     -2.813712      7.335936
  C      -3.657764     -3.588930      6.208660
  C      -5.047899     -3.929064      5.926400
  O      -5.400815     -4.299479      4.727870
  C      -6.103471     -4.027366      6.908594
  F      -7.309441     -4.274261      6.302840
  S      -6.072929     -3.967575      8.548872
  H      -0.165366     -3.732726      1.312853
  H       1.598680     -2.283196      2.139321
  H       1.063381     -0.363144      3.665149
  H      -1.301106      0.047985      4.297933
  H      -7.569872     -7.736486      3.562357
  H      -9.818689     -7.495988      4.477417
  H     -10.870391     -5.226734      4.673021
  H      -9.683774     -3.264926      3.819158
  H      -0.442755     -4.154970      5.154663
  H       0.065565     -2.888206      7.175174
  H      -1.795731     -1.961354      8.584989
  H      -4.137202     -2.405851      7.935212
  N      -4.988412     -4.708168      0.701370
  H      -4.040775     -4.914711      0.432696
  H      -5.339105     -3.845461      0.275781
  H      -5.693480     -5.405823      0.486799
  N      -4.597729     -6.828891      5.057188
  N      -4.179047     -7.825874      5.297558
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.292205943081
  N      -2.814745     -3.506434      1.789079
  C      -2.531167     -4.100187      0.482827
  C      -2.400528     -5.682578      0.718675
  N      -3.215010     -6.260052      1.841710
  C      -4.270110     -7.215489      1.449692
  C      -5.547212     -7.141515      2.310555
  N      -5.979586     -5.791678      2.695943
  Mo     -4.508554     -4.241500      2.998193
  N      -2.852528     -4.761377      4.178844
  C      -1.744268     -5.562855      3.670041
  C      -2.300139     -6.741473      2.886324
  H      -1.173477     -5.973276      4.517851
  H      -1.032559     -4.968873      3.073922
  H      -2.773278     -7.369449      3.652482
  H      -1.484297     -7.328676      2.428581
  H      -6.345115     -7.642640      1.733701
  H      -5.397826     -7.772654      3.196124
  H      -4.502877     -7.037786      0.392643
  H      -3.898450     -8.254195      1.498658
  H      -1.585574     -3.731455      0.071649
  H      -3.296173     -3.746586     -0.224324
  H      -1.352837     -5.732868      1.040558
  H      -2.476418     -6.281510     -0.201846
  C      -1.802833     -2.706971      2.303840
  C      -0.438883     -2.906427      1.959814
  C       0.575323     -2.089168      2.438459
  C       0.279855     -1.015545      3.287177
  C      -1.041448     -0.779624      3.631955
  C      -2.087900     -1.597818      3.162865
  C      -3.456395     -1.363716      3.567958
  O      -4.248810     -2.374766      3.746332
  C      -4.028987     -0.069330      3.847152
  F      -5.287089     -0.183110      4.370829
  S      -3.430818      1.435655      3.560772
  C      -7.264866     -5.631229      3.114929
  C      -8.013961     -6.754084      3.571377
  C      -9.278797     -6.624008      4.109688
  C      -9.879584     -5.358226      4.220526
  C      -9.216111     -4.252278      3.732067
  C      -7.933700     -4.334805      3.127797
  C      -7.336627     -3.168882      2.512838
  O      -6.081244     -3.101060      2.233505
  C      -8.083955     -2.001799      2.012326
  F      -9.443333     -2.134609      2.050187
  S      -7.439305     -0.647674      1.371093
  C      -2.608237     -4.078878      5.368891
  C      -1.279616     -3.817744      5.779512
  C      -0.990077     -3.077404      6.919174
  C      -2.024867     -2.555974      7.699607
  C      -3.340513     -2.812057      7.335586
  C      -3.667494     -3.588406      6.207952
  C      -5.054185     -3.932141      5.917886
  O      -5.399609     -4.292323      4.715691
  C      -6.111856     -4.045369      6.896621
  F      -7.314315     -4.295359      6.286699
  S      -6.083225     -4.001506      8.537394
  H      -0.156275     -3.742074      1.319507
  H       1.608426     -2.301569      2.156683
  H       1.073339     -0.379266      3.679821
  H      -1.293664      0.044276      4.296023
  H      -7.544926     -7.736152      3.569745
  H      -9.790719     -7.509457      4.491656
  H     -10.854449     -5.246277      4.695003
  H      -9.681738     -3.277102      3.836765
  H      -0.451779     -4.149667      5.156516
  H       0.052312     -2.882375      7.177318
  H      -1.810905     -1.954406      8.583547
  H      -4.151962     -2.405714      7.933671
  N      -5.007809     -4.687156      0.670022
  H      -4.059901     -4.901338      0.412120
  H      -5.342207     -3.816961      0.247526
  H      -5.716359     -5.380595      0.452121
  N      -4.622055     -6.847205      5.120635
  N      -4.203115     -7.845458      5.330881
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.299171695099
  N      -2.810171     -3.502787      1.779881
  C      -2.516830     -4.109834      0.479414
  C      -2.398744     -5.680659      0.711063
  N      -3.218650     -6.248827      1.833163
  C      -4.271204     -7.205694      1.442091
  C      -5.538520     -7.133382      2.311040
  N      -5.966450     -5.783339      2.697973
  Mo     -4.508148     -4.232144      2.981135
  N      -2.860694     -4.756674      4.178564
  C      -1.753325     -5.559238      3.670447
  C      -2.313646     -6.733766      2.884479
  H      -1.185975     -5.973484      4.518780
  H      -1.037753     -4.968734      3.075545
  H      -2.796264     -7.359172      3.646838
  H      -1.499703     -7.327880      2.432019
  H      -6.342114     -7.632554      1.740846
  H      -5.382210     -7.763893      3.196384
  H      -4.508028     -7.033264      0.385058
  H      -3.894704     -8.242689      1.496113
  H      -1.560066     -3.757428      0.079942
  H      -3.265284     -3.745387     -0.239615
  H      -1.352337     -5.757758      1.033582
  H      -2.482992     -6.279868     -0.208706
  C      -1.796991     -2.706403      2.298363
  C      -0.431723     -2.912435      1.963668
  C       0.583415     -2.100042      2.448905
  C       0.287995     -1.025687      3.296432
  C      -1.034577     -0.783390      3.632177
  C      -2.081717     -1.595504      3.154699
  C      -3.451315     -1.355338      3.553811
  O      -4.248225     -2.362231      3.732567
  C      -4.018306     -0.057028      3.826231
  F      -5.277095     -0.162255      4.349792
  S      -3.412420      1.443615      3.532345
  C      -7.252575     -5.629330      3.123516
  C      -7.993574     -6.756196      3.581707
  C      -9.258693     -6.634311      4.122491
  C      -9.867526     -5.372993      4.233874
  C      -9.211874     -4.263296      3.742821
  C      -7.930456     -4.338669      3.136358
  C      -7.341981     -3.168186      2.521863
  O      -6.086831     -3.093190      2.243080
  C      -8.094827     -2.003268      2.028193
  F      -9.453755     -2.147717      2.059128
  S      -7.458656     -0.638923      1.399556
  C      -2.616083     -4.077530      5.369421
  C      -1.287689     -3.814752      5.780991
  C      -1.000981     -3.073172      6.920458
  C      -2.037127     -2.551491      7.699664
  C      -3.351924     -2.809924      7.335118
  C      -3.674963     -3.586794      6.206824
  C      -5.057669     -3.934005      5.909947
  O      -5.397694     -4.284663      4.705131
  C      -6.114574     -4.060556      6.888672
  F      -7.316339     -4.312634      6.279845
  S      -6.080948     -4.026472      8.529375
  H      -0.147758     -3.749609      1.326019
  H       1.617219     -2.317888      2.173934
  H       1.082037     -0.393794      3.694977
  H      -1.287168      0.041288      4.295145
  H      -7.520328     -7.736092      3.578904
  H      -9.764317     -7.523413      4.504304
  H     -10.841941     -5.266761      4.710601
  H      -9.682792     -3.290616      3.847709
  H      -0.458735     -4.144787      5.158421
  H       0.040870     -2.876641      7.179749
  H      -1.824295     -1.947885      8.582502
  H      -4.165216     -2.405496      7.932402
  N      -5.026181     -4.664288      0.639268
  H      -4.078107     -4.887243      0.391456
  H      -5.343429     -3.786891      0.219883
  H      -5.737603     -5.353650      0.418681
  N      -4.650278     -6.863186      5.182356
  N      -4.230443     -7.870060      5.360568
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.305347011554
  N      -2.805337     -3.498125      1.771592
  C      -2.502613     -4.117789      0.477548
  C      -2.397200     -5.680554      0.705337
  N      -3.223753     -6.237719      1.826540
  C      -4.273710     -7.195878      1.434290
  C      -5.531608     -7.126698      2.310991
  N      -5.954573     -5.776251      2.699595
  Mo     -4.506822     -4.222703      2.965110
  N      -2.867779     -4.752677      4.180060
  C      -1.762552     -5.557433      3.672297
  C      -2.328904     -6.727446      2.884927
  H      -1.198082     -5.975698      4.520685
  H      -1.043479     -4.970817      3.077676
  H      -2.822603     -7.349757      3.642662
  H      -1.517724     -7.329736      2.437982
  H      -6.340767     -7.623569      1.747019
  H      -5.368587     -7.756951      3.195978
  H      -4.514770     -7.025390      0.377859
  H      -3.892119     -8.231162      1.490156
  H      -1.535822     -3.780918      0.088778
  H      -3.234775     -3.744748     -0.253326
  H      -1.352687     -5.784601      1.027599
  H      -2.492027     -6.279085     -0.213913
  C      -1.790929     -2.704512      2.293589
  C      -0.424552     -2.916719      1.967533
  C       0.591353     -2.108589      2.458610
  C       0.295945     -1.033295      3.304634
  C      -1.027734     -0.785243      3.632164
  C      -2.075340     -1.592085      3.147365
  C      -3.445914     -1.346777      3.541470
  O      -4.246898     -2.349854      3.720174
  C      -4.007938     -0.044868      3.807767
  F      -5.266906     -0.142466      4.331960
  S      -3.395630      1.451641      3.505750
  C      -7.241695     -5.628478      3.130986
  C      -7.974383     -6.759181      3.591758
  C      -9.240118     -6.645656      4.134008
  C      -9.857687     -5.389004      4.244266
  C      -9.209787     -4.275694      3.750546
  C      -7.928725     -4.343866      3.143168
  C      -7.347688     -3.169040      2.530282
  O      -6.092217     -3.087091      2.254303
  C      -8.104661     -2.005945      2.042221
  F      -9.463154     -2.161433      2.062972
  S      -7.475279     -0.631639      1.427788
  C      -2.621685     -4.075606      5.370265
  C      -1.293133     -3.812079      5.782216
  C      -1.008376     -3.068864      6.920891
  C      -2.045202     -2.545285      7.698707
  C      -3.359563     -2.804924      7.334222
  C      -3.680038     -3.583529      6.206284
  C      -5.059186     -3.934551      5.903082
  O      -5.394938     -4.276614      4.696432
  C      -6.116216     -4.075657      6.881218
  F      -7.315365     -4.333033      6.271319
  S      -6.079903     -4.056300      8.521825
  H      -0.139250     -3.755414      1.332569
  H       1.625710     -2.331402      2.189801
  H       1.090345     -0.405097      3.708232
  H      -1.280634      0.040536      4.293600
  H      -7.496400     -7.736630      3.589060
  H      -9.739275     -7.538275      4.516045
  H     -10.832099     -5.288490      4.722238
  H      -9.686389     -3.305679      3.854615
  H      -0.463624     -4.141875      5.160141
  H       0.033153     -2.871686      7.181096
  H      -1.832648     -1.939334      8.580063
  H      -4.173679     -2.400676      7.930406
  N      -5.043247     -4.640251      0.610250
  H      -4.095720     -4.872733      0.371655
  H      -5.343071     -3.755942      0.193810
  H      -5.757236     -5.326314      0.387863
  N      -4.679837     -6.878420      5.243078
  N      -4.264243     -7.890613      5.388205
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.310844609332
  N      -2.800412     -3.493067      1.764243
  C      -2.488538     -4.124283      0.477009
  C      -2.395940     -5.681477      0.700949
  N      -3.230184     -6.226753      1.821180
  C      -4.276790     -7.186456      1.425962
  C      -5.525526     -7.121596      2.310117
  N      -5.944000     -5.770626      2.700380
  Mo     -4.505035     -4.213259      2.949842
  N      -2.873811     -4.749437      4.182022
  C      -1.771892     -5.557391      3.674174
  C      -2.345283     -6.722445      2.885877
  H      -1.209344     -5.979652      4.521974
  H      -1.049921     -4.974794      3.078852
  H      -2.851050     -7.342147      3.637969
  H      -1.537575     -7.333035      2.443706
  H      -6.339724     -7.616464      1.752091
  H      -5.355509     -7.751690      3.194412
  H      -4.522402     -7.015163      0.370745
  H      -3.889519     -8.219907      1.480615
  H      -1.512853     -3.802170      0.097977
  H      -3.205231     -3.744816     -0.265727
  H      -1.353871     -5.811720      1.022199
  H      -2.503362     -6.278015     -0.218169
  C      -1.784788     -2.702185      2.290008
  C      -0.417354     -2.920519      1.972758
  C       0.599087     -2.116279      2.469483
  C       0.303503     -1.039717      3.313502
  C      -1.021209     -0.786173      3.632911
  C      -2.069019     -1.588246      3.141228
  C      -3.440448     -1.338318      3.530630
  O      -4.245100     -2.337830      3.708670
  C      -3.998061     -0.033170      3.791751
  F      -5.256684     -0.124119      4.317397
  S      -3.380273      1.459483      3.481950
  C      -7.232147     -5.629204      3.136951
  C      -7.956187     -6.763644      3.601185
  C      -9.222916     -6.658682      4.143722
  C      -9.850120     -5.406966      4.250868
  C      -9.209996     -4.290140      3.754475
  C      -7.928475     -4.350935      3.147881
  C      -7.353923     -3.171752      2.538096
  O      -6.097675     -3.082819      2.266863
  C      -8.114472     -2.010517      2.055114
  F      -9.472369     -2.177096      2.064649
  S      -7.491686     -0.625924      1.456276
  C      -2.625127     -4.072912      5.370162
  C      -1.296305     -3.809104      5.782482
  C      -1.013337     -3.064239      6.920298
  C      -2.050695     -2.538532      7.696855
  C      -3.364712     -2.798770      7.332421
  C      -3.682824     -3.578815      6.204806
  C      -5.058470     -3.933324      5.896598
  O      -5.391981     -4.268195      4.689027
  C      -6.113877     -4.086456      6.876399
  F      -7.312726     -4.345630      6.268551
  S      -6.071206     -4.074715      8.516524
  H      -0.130606     -3.760836      1.340724
  H       1.633981     -2.343880      2.206838
  H       1.098063     -0.414777      3.721787
  H      -1.274566      0.040974      4.292443
  H      -7.472820     -7.738313      3.600033
  H      -9.715385     -7.554678      4.526486
  H     -10.825128     -5.312308      4.728837
  H      -9.692899     -3.322946      3.856379
  H      -0.466422     -4.139638      5.161193
  H       0.027910     -2.866900      7.181648
  H      -1.838180     -1.930758      8.577001
  H      -4.179644     -2.394569      7.927767
  N      -5.059353     -4.615042      0.582942
  H      -4.112652     -4.857691      0.352563
  H      -5.341792     -3.724338      0.169302
  H      -5.775753     -5.298064      0.359644
  N      -4.712471     -6.892567      5.302617
  N      -4.302919     -7.912102      5.412845
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.315753299343
  N      -2.795069     -3.487755      1.758084
  C      -2.474349     -4.129423      0.477891
  C      -2.394918     -5.682848      0.697988
  N      -3.237831     -6.215612      1.817282
  C      -4.280669     -7.176945      1.417279
  C      -5.520679     -7.117709      2.308602
  N      -5.934917     -5.766212      2.700418
  Mo     -4.502709     -4.203783      2.935564
  N      -2.878921     -4.746825      4.184560
  C      -1.781283     -5.559041      3.676694
  C      -2.362947     -6.718508      2.888015
  H      -1.220082     -5.985179      4.523569
  H      -1.056694     -4.980929      3.079827
  H      -2.881964     -7.335326      3.633713
  H      -1.559584     -7.338124      2.450272
  H      -6.339445     -7.610876      1.756182
  H      -5.343546     -7.747974      3.191966
  H      -4.531201     -7.001809      0.363884
  H      -3.887467     -8.208547      1.467464
  H      -1.490762     -3.821230      0.107619
  H      -3.176378     -3.745708     -0.276654
  H      -1.355730     -5.837886      1.017645
  H      -2.516740     -6.276016     -0.221377
  C      -1.778287     -2.699539      2.287775
  C      -0.409898     -2.923898      1.979346
  C       0.606878     -2.122939      2.481098
  C       0.310984     -1.044472      3.322237
  C      -1.014675     -0.785659      3.633694
  C      -2.062462     -1.583812      3.136085
  C      -3.434621     -1.329862      3.521232
  O      -4.242499     -2.326156      3.698039
  C      -3.988525     -0.021851      3.778223
  F      -5.246341     -0.107278      4.305942
  S      -3.366514      1.467297      3.460693
  C      -7.223963     -5.631087      3.141831
  C      -7.938976     -6.769198      3.610496
  C      -9.206658     -6.672916      4.153012
  C      -9.843971     -5.426290      4.255958
  C      -9.211866     -4.306041      3.756650
  C      -7.929581     -4.359257      3.151303
  C      -7.360508     -3.175899      2.545448
  O      -6.103060     -3.080304      2.280604
  C      -8.123395     -2.016261      2.066389
  F      -9.480607     -2.193162      2.062062
  S      -7.505786     -0.622300      1.483043
  C      -2.626902     -4.069369      5.369419
  C      -1.297546     -3.806309      5.781822
  C      -1.015561     -3.059558      6.918348
  C      -2.052945     -2.530374      7.693384
  C      -3.366936     -2.790108      7.329297
  C      -3.683885     -3.572433      6.202792
  C      -5.056655     -3.930096      5.890523
  O      -5.389180     -4.259312      4.682667
  C      -6.110978     -4.094337      6.871720
  F      -7.308088     -4.359343      6.264820
  S      -6.062923     -4.094472      8.511304
  H      -0.121660     -3.766074      1.350601
  H       1.642275     -2.355145      2.224548
  H       1.105539     -0.422126      3.734445
  H      -1.268635      0.043411      4.290552
  H      -7.449661     -7.740777      3.611835
  H      -9.692099     -7.572105      4.537233
  H     -10.819754     -5.337589      4.733509
  H      -9.701418     -3.341917      3.855880
  H      -0.467727     -4.139077      5.161492
  H       0.025592     -2.862880      7.180726
  H      -1.839812     -1.920668      8.572096
  H      -4.181961     -2.384442      7.923487
  N      -5.074284     -4.588931      0.557692
  H      -4.128807     -4.842208      0.334527
  H      -5.339747     -3.692433      0.146500
  H      -5.793171     -5.269157      0.334397
  N      -4.747642     -6.905679      5.361280
  N      -4.347192     -7.931582      5.435402
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.320136318649
  N      -2.789354     -3.482562      1.752918
  C      -2.460150     -4.133467      0.479710
  C      -2.394118     -5.684209      0.695751
  N      -3.246164     -6.204389      1.814078
  C      -4.284725     -7.167604      1.408043
  C      -5.516294     -7.115231      2.306563
  N      -5.926971     -5.763401      2.699636
  Mo     -4.499899     -4.194725      2.922044
  N      -2.882926     -4.745045      4.186821
  C      -1.790245     -5.562292      3.678911
  C      -2.380946     -6.715607      2.890047
  H      -1.229761     -5.992117      4.524502
  H      -1.063415     -4.988870      3.079800
  H      -2.913915     -7.329454      3.628607
  H      -1.582713     -7.344472      2.455964
  H      -6.339064     -7.607443      1.759670
  H      -5.331702     -7.745597      3.188989
  H      -4.540939     -6.986014      0.357154
  H      -3.885165     -8.197205      1.450728
  H      -1.469621     -3.838265      0.117259
  H      -3.148538     -3.747514     -0.286424
  H      -1.358061     -5.862412      1.013262
  H      -2.531883     -6.272585     -0.224220
  C      -1.771574     -2.697038      2.286889
  C      -0.402285     -2.927457      1.987640
  C       0.614629     -2.129457      2.494212
  C       0.318262     -1.048571      3.331772
  C      -1.008282     -0.784525      3.635133
  C      -2.055874     -1.579293      3.132059
  C      -3.428648     -1.321872      3.513175
  O      -4.239252     -2.315389      3.688016
  C      -3.979540     -0.011457      3.767532
  F      -5.236020     -0.092678      4.298112
  S      -3.354491      1.474686      3.443055
  C      -7.216779     -5.634707      3.145619
  C      -7.922715     -6.776348      3.619284
  C      -9.191604     -6.688700      4.160869
  C      -9.839558     -5.447318      4.258046
  C      -9.215372     -4.323828      3.755882
  C      -7.931688     -4.369449      3.153256
  C      -7.367398     -3.182107      2.552398
  O      -6.108470     -3.079889      2.295258
  C      -8.132501     -2.024155      2.077237
  F      -9.488912     -2.210807      2.061083
  S      -7.520590     -0.620265      1.510688
  C      -2.626980     -4.065201      5.367411
  C      -1.297045     -3.803328      5.779888
  C      -1.015775     -3.054693      6.915071
  C      -2.053092     -2.521931      7.688650
  C      -3.367124     -2.780733      7.324883
  C      -3.683220     -3.565097      6.199458
  C      -5.053386     -3.925442      5.884504
  O      -5.386577     -4.250694      4.677000
  C      -6.105724     -4.097320      6.868437
  F      -7.303564     -4.361728      6.264384
  S      -6.051190     -4.100398      8.507397
  H      -0.112510     -3.771727      1.362556
  H       1.650537     -2.366275      2.244021
  H       1.112690     -0.428482      3.747585
  H      -1.263014      0.046744      4.288894
  H      -7.427048     -7.744575      3.624108
  H      -9.669990     -7.590827      4.547023
  H     -10.816641     -5.364651      4.734054
  H      -9.712042     -3.362849      3.851159
  H      -0.467462     -4.139075      5.160706
  H       0.025323     -2.859027      7.178566
  H      -1.839187     -1.910702      8.566146
  H      -4.182222     -2.373484      7.918072
  N      -5.088208     -4.562196      0.534395
  H      -4.144263     -4.826382      0.317295
  H      -5.337474     -3.660558      0.125349
  H      -5.809786     -5.239665      0.311983
  N      -4.784589     -6.918349      5.418760
  N      -4.395184     -7.950488      5.455162
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.324042294241
  N      -2.783257     -3.477430      1.748979
  C      -2.445897     -4.136452      0.482617
  C      -2.393643     -5.685209      0.694432
  N      -3.255185     -6.192879      1.811658
  C      -4.289221     -7.157972      1.398612
  C      -5.512535     -7.113338      2.304389
  N      -5.920372     -5.761324      2.698185
  Mo     -4.496913     -4.185751      2.909435
  N      -2.886571     -4.743875      4.189041
  C      -1.799302     -5.566955      3.681440
  C      -2.399538     -6.713552      2.892260
  H      -1.239383     -6.000299      4.525701
  H      -1.070286     -4.998497      3.079781
  H      -2.947183     -7.323953      3.623117
  H      -1.607235     -7.352000      2.461262
  H      -6.338761     -7.605537      1.763098
  H      -5.320192     -7.743429      3.186097
  H      -4.551988     -6.967589      0.350935
  H      -3.883126     -8.185423      1.431116
  H      -1.449219     -3.853342      0.127225
  H      -3.121577     -3.750045     -0.294832
  H      -1.360910     -5.885156      1.009405
  H      -2.548477     -6.267473     -0.226451
  C      -1.764719     -2.694628      2.287474
  C      -0.394640     -2.931170      1.997587
  C       0.622278     -2.135665      2.508379
  C       0.325336     -1.051587      3.341359
  C      -1.001997     -0.782265      3.636558
  C      -2.049311     -1.574412      3.128959
  C      -3.422575     -1.314047      3.506346
  O      -4.235527     -2.305225      3.678524
  C      -3.971051     -0.001673      3.759547
  F      -5.225828     -0.079912      4.293453
  S      -3.344090      1.481929      3.428695
  C      -7.210627     -5.639024      3.148838
  C      -7.906971     -6.784144      3.628378
  C      -9.176741     -6.705253      4.169429
  C      -9.835514     -5.469289      4.260561
  C      -9.219760     -4.342594      3.755067
  C      -7.934844     -4.380294      3.154604
  C      -7.374562     -3.189093      2.558881
  O      -6.113932     -3.080799      2.310500
  C      -8.140200     -2.032391      2.085814
  F      -9.495630     -2.227854      2.052734
  S      -7.531429     -0.621230      1.532797
  C      -2.626270     -4.060458      5.364592
  C      -1.295551     -3.800733      5.776809
  C      -1.014112     -3.049982      6.910238
  C      -2.050895     -2.512457      7.682081
  C      -3.365242     -2.769447      7.318948
  C      -3.681675     -3.556633      6.195351
  C      -5.049962     -3.919017      5.878712
  O      -5.384714     -4.242040      4.671954
  C      -6.101067     -4.096426      6.864905
  F      -7.297634     -4.367322      6.262651
  S      -6.040792     -4.109187      8.503252
  H      -0.103441     -3.777910      1.376637
  H       1.658675     -2.377139      2.264748
  H       1.119567     -0.433253      3.760128
  H      -1.257589      0.051733      4.286486
  H      -7.404426     -7.748699      3.637096
  H      -9.647611     -7.610114      4.558406
  H     -10.813720     -5.392814      4.735337
  H      -9.723716     -3.385118      3.846617
  H      -0.466649     -4.140647      5.158820
  H       0.027117     -2.855984      7.174587
  H      -1.835645     -1.899460      8.558051
  H      -4.179785     -2.359192      7.910784
  N      -5.101075     -4.534619      0.513203
  H      -4.159039     -4.809993      0.301047
  H      -5.335029     -3.628511      0.105909
  H      -5.825745     -5.209181      0.292454
  N      -4.823586     -6.930032      5.475389
  N      -4.447261     -7.967500      5.472761
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.327503496005
  N      -2.776660     -3.472909      1.745935
  C      -2.431445     -4.138746      0.486010
  C      -2.392930     -5.685905      0.693156
  N      -3.263831     -6.181678      1.809092
  C      -4.293043     -7.148605      1.388340
  C      -5.507842     -7.112846      2.301726
  N      -5.914139     -5.760964      2.695892
  Mo     -4.493510     -4.177779      2.897477
  N      -2.889513     -4.743927      4.190550
  C      -1.807807     -5.573242      3.683502
  C      -2.417604     -6.712725      2.893594
  H      -1.248442     -6.009946      4.526452
  H      -1.076664     -5.009736      3.079253
  H      -2.980246     -7.319232      3.616432
  H      -1.631840     -7.360741      2.464999
  H      -6.336922     -7.606341      1.766358
  H      -5.306849     -7.742202      3.182735
  H      -4.563521     -6.947419      0.344667
  H      -3.880136     -8.173633      1.408235
  H      -1.429408     -3.866540      0.137042
  H      -3.095471     -3.753379     -0.302242
  H      -1.363588     -5.906384      1.005083
  H      -2.565445     -6.260766     -0.228965
  C      -1.757754     -2.692812      2.289309
  C      -0.386945     -2.935569      2.009139
  C       0.629809     -2.142299      2.523903
  C       0.332089     -1.054483      3.351562
  C      -0.995959     -0.779843      3.638397
  C      -2.042936     -1.569870      3.126786
  C      -3.416646     -1.307195      3.500578
  O      -4.231497     -2.296616      3.669326
  C      -3.963404      0.006572      3.754220
  F      -5.216128     -0.070066      4.291973
  S      -3.335722      1.488281      3.418011
  C      -7.204698     -5.645284      3.151172
  C      -7.891860     -6.793479      3.636808
  C      -9.163005     -6.722889      4.176067
  C      -9.832934     -5.492443      4.259185
  C      -9.224996     -4.362918      3.750525
  C      -7.938024     -4.393129      3.154580
  C      -7.381590     -3.198305      2.564917
  O      -6.119253     -3.083685      2.325958
  C      -8.149080     -2.043187      2.095656
  F      -9.503840     -2.245965      2.056500
  S      -7.546447     -0.621675      1.561211
  C      -2.624526     -4.055806      5.360525
  C      -1.293025     -3.798355      5.772324
  C      -1.011133     -3.045310      6.903864
  C      -2.047316     -2.503099      7.674043
  C      -3.362014     -2.758212      7.311624
  C      -3.679008     -3.548025      6.189829
  C      -5.045696     -3.911984      5.872786
  O      -5.383128     -4.234623      4.667298
  C      -6.095027     -4.090232      6.862310
  F      -7.294340     -4.354504      6.263720
  S      -6.029641     -4.097815      8.500227
  H      -0.094440     -3.785136      1.392785
  H       1.666703     -2.388529      2.287250
  H       1.126042     -0.437642      3.773030
  H      -1.252493      0.057084      4.284159
  H      -7.382343     -7.754215      3.650422
  H      -9.626763     -7.630059      4.568180
  H     -10.813044     -5.422035      4.731007
  H      -9.736647     -3.408753      3.836201
  H      -0.464969     -4.142824      5.155588
  H       0.030257     -2.853061      7.168953
  H      -1.830658     -1.888520      8.548573
  H      -4.176043     -2.345015      7.902272
  N      -5.112629     -4.506971      0.493854
  H      -4.172913     -4.793536      0.285327
  H      -5.332491     -3.597031      0.088071
  H      -5.840806     -5.178422      0.275440
  N      -4.863002     -6.941761      5.531122
  N      -4.501207     -7.983344      5.488057
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.330538845620
  N      -2.770176     -3.468310      1.744287
  C      -2.417514     -4.139712      0.490296
  C      -2.392986     -5.685611      0.692258
  N      -3.273135     -6.170046      1.806618
  C      -4.297929     -7.138219      1.377799
  C      -5.503728     -7.111779      2.299458
  N      -5.909368     -5.760097      2.693302
  Mo     -4.490643     -4.169566      2.886699
  N      -2.893163     -4.744433      4.191940
  C      -1.817157     -5.580465      3.685814
  C      -2.436427     -6.712396      2.894419
  H      -1.258791     -6.020599      4.527680
  H      -1.083602     -5.021932      3.079360
  H      -3.014361     -7.314388      3.608989
  H      -1.657747     -7.369961      2.467686
  H      -6.335420     -7.607821      1.770844
  H      -5.292907     -7.739710      3.179864
  H      -4.577277     -6.924623      0.338937
  H      -3.878505     -8.160706      1.383129
  H      -1.410743     -3.877361      0.147288
  H      -3.070889     -3.756336     -0.308170
  H      -1.367176     -5.926092      1.000662
  H      -2.583434     -6.251847     -0.231416
  C      -1.751110     -2.691110      2.292807
  C      -0.379697     -2.940453      2.022560
  C       0.636921     -2.149169      2.540690
  C       0.338454     -1.056777      3.361968
  C      -0.990162     -0.776537      3.640338
  C      -2.036931     -1.565007      3.125724
  C      -3.410981     -1.300355      3.496155
  O      -4.227624     -2.288380      3.660829
  C      -3.956263      0.014380      3.751682
  F      -5.206689     -0.061520      4.293704
  S      -3.328503      1.494651      3.411043
  C      -7.199711     -5.650976      3.153786
  C      -7.876480     -6.802464      3.646320
  C      -9.148023     -6.740771      4.185718
  C      -9.828944     -5.516135      4.262513
  C      -9.230200     -4.383451      3.749812
  C      -7.942365     -4.405221      3.155210
  C      -7.389099     -3.206515      2.570713
  O      -6.124954     -3.086548      2.341690
  C      -8.155050     -2.052210      2.100704
  F      -9.507984     -2.263391      2.035355
  S      -7.551695     -0.628758      1.570913
  C      -2.623017     -4.050923      5.355997
  C      -1.290470     -3.796596      5.766735
  C      -1.006998     -3.040920      6.895869
  C      -2.041924     -2.492732      7.664193
  C      -3.357307     -2.745235      7.303128
  C      -3.676244     -3.538661      6.184099
  C      -5.042100     -3.903493      5.867473
  O      -5.382517     -4.227397      4.663571
  C      -6.090668     -4.081105      6.859399
  F      -7.288227     -4.355562      6.262812
  S      -6.019915     -4.099626      8.496762
  H      -0.086296     -3.793385      1.411379
  H       1.674256     -2.400423      2.311365
  H       1.132177     -0.441074      3.785513
  H      -1.247503      0.063877      4.281218
  H      -7.359244     -7.758956      3.664220
  H      -9.603601     -7.650258      4.582034
  H     -10.809901     -5.452190      4.733543
  H      -9.749403     -3.433371      3.832091
  H      -0.463813     -4.146574      5.151084
  H       0.034799     -2.850968      7.161108
  H      -1.823146     -1.876031      8.536733
  H      -4.170051     -2.327468      7.892247
  N      -5.123555     -4.477850      0.476888
  H      -4.186633     -4.775848      0.270544
  H      -5.330357     -3.564624      0.072442
  H      -5.855880     -5.145651      0.261372
  N      -4.904066     -6.952000      5.586437
  N      -4.558202     -7.996464      5.501711
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.333183575711
  N      -2.762769     -3.465202      1.743080
  C      -2.402758     -4.141001      0.494526
  C      -2.391671     -5.685843      0.690930
  N      -3.280487     -6.159896      1.803512
  C      -4.301148     -7.128991      1.366678
  C      -5.497285     -7.112848      2.297456
  N      -5.903900     -5.761613      2.690125
  Mo     -4.487041     -4.163243      2.876334
  N      -2.896035     -4.746468      4.192428
  C      -1.825352     -5.589124      3.687734
  C      -2.453252     -6.713611      2.894371
  H      -1.268443     -6.032409      4.528931
  H      -1.089244     -5.035324      3.079547
  H      -3.046222     -7.310511      3.600837
  H      -1.681672     -7.380348      2.469324
  H      -6.331081     -7.613238      1.776614
  H      -5.274789     -7.738435      3.177391
  H      -4.590531     -6.902004      0.333381
  H      -3.875251     -8.148654      1.356012
  H      -1.391896     -3.887021      0.157162
  H      -3.046520     -3.760561     -0.313451
  H      -1.369463     -5.945638      0.995361
  H      -2.599611     -6.242622     -0.234500
  C      -1.744113     -2.690563      2.296987
  C      -0.372094     -2.946378      2.037048
  C       0.644088     -2.156636      2.558311
  C       0.344435     -1.059229      3.372461
  C      -0.984735     -0.773576      3.642085
  C      -2.031128     -1.561084      3.124919
  C      -3.405628     -1.295132      3.491801
  O      -4.223647     -2.282349      3.651899
  C      -3.950277      0.019986      3.750000
  F      -5.198508     -0.056344      4.295978
  S      -3.323723      1.499492      3.405468
  C      -7.194210     -5.659165      3.155245
  C      -7.862491     -6.812974      3.654098
  C      -9.136023     -6.758801      4.190052
  C      -9.828231     -5.539886      4.256197
  C      -9.236426     -4.404998      3.740277
  C      -7.945538     -4.419831      3.153126
  C      -7.395793     -3.217927      2.575102
  O      -6.130080     -3.091557      2.356463
  C      -8.164649     -2.065373      2.110055
  F      -9.518256     -2.278958      2.056733
  S      -7.570289     -0.627757      1.607318
  C      -2.620594     -4.046580      5.350224
  C      -1.287072     -3.794890      5.759561
  C      -1.001922     -3.036049      6.885979
  C      -2.035597     -2.482251      7.652598
  C      -3.351653     -2.732672      7.293164
  C      -3.672434     -3.529596      6.176897
  C      -5.037497     -3.895497      5.861744
  O      -5.381340     -4.222550      4.659987
  C      -6.084900     -4.068208      6.856926
  F      -7.286819     -4.329913      6.264038
  S      -6.011568     -4.073263      8.494117
  H      -0.077865     -3.803059      1.431589
  H       1.681918     -2.412834      2.336850
  H       1.137722     -0.444264      3.797880
  H      -1.243057      0.070464      4.277769
  H      -7.338286     -7.765438      3.678098
  H      -9.585159     -7.669859      4.590072
  H     -10.812067     -5.481756      4.721981
  H      -9.763808     -3.458233      3.813801
  H      -0.461863     -4.150397      5.145029
  H       0.040277     -2.848040      7.151071
  H      -1.814783     -1.863377      8.523098
  H      -4.163251     -2.310831      7.881045
  N      -5.132277     -4.450001      0.461585
  H      -4.198597     -4.759258      0.255919
  H      -5.327427     -3.534038      0.058250
  H      -5.869138     -5.113900      0.249563
  N      -4.943189     -6.962480      5.641215
  N      -4.613990     -8.007821      5.514489
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.335516842753
  N      -2.756094     -3.461731      1.743541
  C      -2.389231     -4.140380      0.499566
  C      -2.391716     -5.684406      0.689192
  N      -3.288809     -6.149181      1.799636
  C      -4.306719     -7.117751      1.354591
  C      -5.492526     -7.112198      2.295446
  N      -5.900373     -5.761449      2.686585
  Mo     -4.484616     -4.156527      2.867449
  N      -2.900232     -4.749207      4.192635
  C      -1.834864     -5.598453      3.689315
  C      -2.471095     -6.714996      2.893003
  H      -1.280117     -6.045384      4.530017
  H      -1.095744     -5.049161      3.080233
  H      -3.079025     -7.306412      3.591230
  H      -1.706780     -7.390504      2.469148
  H      -6.328467     -7.617812      1.783495
  H      -5.257035     -7.734837      3.174829
  H      -4.607004     -6.875965      0.327735
  H      -3.875416     -8.134688      1.326254
  H      -1.374755     -3.893585      0.167695
  H      -3.024347     -3.762755     -0.317002
  H      -1.373362     -5.963857      0.988988
  H      -2.616806     -6.230395     -0.238464
  C      -1.737968     -2.689916      2.303169
  C      -0.365483     -2.952243      2.053304
  C       0.650320     -2.163896      2.577259
  C       0.349591     -1.061209      3.383927
  C      -0.979960     -0.770216      3.645163
  C      -2.026115     -1.557066      3.126152
  C      -3.400925     -1.290113      3.489852
  O      -4.220369     -2.276751      3.644550
  C      -3.944853      0.024940      3.752498
  F      -5.190430     -0.052465      4.303479
  S      -3.319559      1.504237      3.406159
  C      -7.189858     -5.665612      3.157576
  C      -7.847623     -6.822293      3.663614
  C      -9.121197     -6.776683      4.200251
  C      -9.823978     -5.563706      4.260208
  C      -9.241484     -4.425916      3.739811
  C      -7.950127     -4.432428      3.153465
  C      -7.403355     -3.226768      2.580398
  O      -6.136035     -3.095336      2.371925
  C      -8.170616     -2.075456      2.112867
  F      -9.520898     -2.300187      2.024235
  S      -7.573948     -0.641298      1.601754
  C      -2.618814     -4.042920      5.344202
  C      -1.284074     -3.794248      5.751349
  C      -0.996282     -3.032121      6.874741
  C      -2.028073     -2.472200      7.639969
  C      -3.345093     -2.720285      7.283003
  C      -3.668699     -3.521058      6.170073
  C      -5.033450     -3.887397      5.857147
  O      -5.380881     -4.218746      4.657843
  C      -6.079875     -4.053790      6.855435
  F      -7.282449     -4.319151      6.265995
  S      -6.001584     -4.059705      8.492200
  H      -0.070891     -3.812855      1.453674
  H       1.688560     -2.425013      2.363648
  H       1.142506     -0.446754      3.810763
  H      -1.239056      0.077578      4.275514
  H      -7.315597     -7.770254      3.691740
  H      -9.562058     -7.689597      4.605220
  H     -10.808417     -5.511903      4.725495
  H      -9.776316     -3.483401      3.810109
  H      -0.460781     -4.155531      5.137547
  H       0.046533     -2.846259      7.138948
  H      -1.804591     -1.850860      8.508033
  H      -4.155014     -2.293626      7.869798
  N      -5.140873     -4.419494      0.449072
  H      -4.211125     -4.740308      0.242144
  H      -5.325257     -3.500941      0.047185
  H      -5.883030     -5.078666      0.240882
  N      -4.983428     -6.972030      5.695658
  N      -4.671862     -8.016683      5.525820
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.337566303715
  N      -2.748119     -3.460470      1.744590
  C      -2.374121     -4.141395      0.504977
  C      -2.389843     -5.684658      0.687734
  N      -3.294983     -6.140806      1.795703
  C      -4.311369     -7.107838      1.342893
  C      -5.486842     -7.112712      2.294004
  N      -5.896702     -5.762351      2.682144
  Mo     -4.481751     -4.151578      2.858812
  N      -2.904513     -4.753082      4.192441
  C      -1.843764     -5.608641      3.691508
  C      -2.487042     -6.717799      2.892000
  H      -1.292191     -6.058848      4.532568
  H      -1.101041     -5.063793      3.082416
  H      -3.109635     -7.302958      3.582247
  H      -1.729443     -7.401628      2.469959
  H      -6.324429     -7.624970      1.791824
  H      -5.237855     -7.730952      3.173413
  H      -4.622688     -6.850964      0.322963
  H      -3.875741     -8.122167      1.296511
  H      -1.356354     -3.900481      0.178899
  H      -3.001134     -3.766900     -0.319691
  H      -1.375693     -5.983593      0.982980
  H      -2.630754     -6.219516     -0.242276
  C      -1.731277     -2.690660      2.309950
  C      -0.358211     -2.958835      2.070549
  C       0.656626     -2.170676      2.596452
  C       0.354036     -1.062046      3.394356
  C      -0.976009     -0.766390      3.646882
  C      -2.021422     -1.553890      3.126969
  C      -3.396748     -1.286473      3.486914
  O      -4.217356     -2.272879      3.635972
  C      -3.940938      0.028091      3.753495
  F      -5.184774     -0.051196      4.307449
  S      -3.318323      1.507666      3.404730
  C      -7.185417     -5.672642      3.158434
  C      -7.833990     -6.831185      3.671861
  C      -9.108600     -6.792852      4.206807
  C      -9.821967     -5.585707      4.257076
  C      -9.247193     -4.445973      3.732126
  C      -7.953838     -4.445442      3.150610
  C      -7.409812     -3.236937      2.582330
  O      -6.141032     -3.099972      2.384821
  C      -8.177721     -2.087000      2.115740
  F      -9.529090     -2.310750      2.035495
  S      -7.585751     -0.642545      1.627205
  C      -2.617262     -4.039526      5.337464
  C      -1.281265     -3.793540      5.741834
  C      -0.990418     -3.026773      6.861152
  C      -2.020023     -2.459603      7.624352
  C      -3.338151     -2.705727      7.270519
  C      -3.665095     -3.512013      6.162271
  C      -5.029870     -3.879192      5.851963
  O      -5.380051     -4.217039      4.655506
  C      -6.076394     -4.038098      6.852393
  F      -7.277925     -4.311598      6.264955
  S      -5.995002     -4.047928      8.488780
  H      -0.062961     -3.823835      1.477632
  H       1.695420     -2.436187      2.391175
  H       1.146129     -0.447029      3.821898
  H      -1.236378      0.085639      4.270951
  H      -7.294678     -7.774760      3.705870
  H      -9.542399     -7.706866      4.616882
  H     -10.808333     -5.539513      4.718883
  H      -9.789803     -3.507355      3.795211
  H      -0.460034     -4.161231      5.129015
  H       0.053108     -2.842735      7.123849
  H      -1.793636     -1.834526      8.488994
  H      -4.145997     -2.273069      7.855621
  N      -5.146325     -4.390570      0.438189
  H      -4.221119     -4.723168      0.228498
  H      -5.320872     -3.469817      0.037390
  H      -5.894354     -5.044453      0.234354
  N      -5.022630     -6.980683      5.751045
  N      -4.728843     -8.022648      5.538450
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.339375716258
  N      -2.741032     -3.459676      1.747029
  C      -2.360669     -4.140930      0.510431
  C      -2.388686     -5.683686      0.684564
  N      -3.300360     -6.133379      1.790157
  C      -4.316779     -7.097477      1.330186
  C      -5.481638     -7.113276      2.292024
  N      -5.893921     -5.763575      2.677610
  Mo     -4.479363     -4.148342      2.852087
  N      -2.908265     -4.758853      4.191286
  C      -1.851514     -5.619370      3.691561
  C      -2.500972     -6.721236      2.888229
  H      -1.303020     -6.073246      4.532685
  H      -1.105473     -5.077954      3.083123
  H      -3.136814     -7.300365      3.570847
  H      -1.749614     -7.412185      2.467173
  H      -6.320585     -7.632764      1.800056
  H      -5.218914     -7.726659      3.171399
  H      -4.639688     -6.824621      0.317998
  H      -3.878031     -8.109320      1.264477
  H      -1.340326     -3.903879      0.189680
  H      -2.981047     -3.768828     -0.320725
  H      -1.378725     -6.001839      0.974166
  H      -2.644676     -6.206330     -0.248236
  C      -1.725733     -2.691612      2.317947
  C      -0.352182     -2.964660      2.087804
  C       0.661619     -2.176645      2.615644
  C       0.357183     -1.063031      3.406019
  C      -0.973250     -0.763673      3.651080
  C      -2.017927     -1.551820      3.130250
  C      -3.393672     -1.284851      3.487180
  O      -4.215054     -2.271575      3.629747
  C      -3.938576      0.028504      3.759771
  F      -5.179707     -0.053952      4.318798
  S      -3.319055      1.509392      3.411984
  C      -7.181606     -5.679957      3.159916
  C      -7.821325     -6.840534      3.679634
  C      -9.096705     -6.809588      4.213359
  C      -9.820013     -5.608190      4.255548
  C      -9.252859     -4.466289      3.726817
  C      -7.957870     -4.458494      3.149409
  C      -7.416508     -3.247077      2.586023
  O      -6.146453     -3.104851      2.398891
  C      -8.184967     -2.099230      2.118331
  F      -9.534050     -2.331175      2.020918
  S      -7.594301     -0.655511      1.624832
  C      -2.614674     -4.038406      5.330238
  C      -1.277413     -3.794177      5.731083
  C      -0.983320     -3.023160      6.846623
  C      -2.010597     -2.450488      7.609150
  C      -3.329870     -2.695591      7.259196
  C      -3.660007     -3.506056      6.154862
  C      -5.024795     -3.874300      5.848362
  O      -5.378210     -4.219454      4.655222
  C      -6.070461     -4.021867      6.852188
  F      -7.279104     -4.271594      6.268914
  S      -5.988566     -4.003406      8.488343
  H      -0.056519     -3.833521      1.500795
  H       1.700917     -2.445819      2.417929
  H       1.148431     -0.447466      3.834316
  H      -1.234792      0.091676      4.270060
  H      -7.275225     -7.779879      3.718180
  H      -9.523621     -7.724860      4.627802
  H     -10.808014     -5.567716      4.714388
  H      -9.802960     -3.531615      3.783979
  H      -0.458282     -4.167189      5.118672
  H       0.060946     -2.840369      7.107207
  H      -1.781273     -1.822450      8.470877
  H      -4.135815     -2.258895      7.844024
  N      -5.151288     -4.360420      0.431456
  H      -4.231632     -4.704724      0.215842
  H      -5.317385     -3.437384      0.032660
  H      -5.905940     -5.008252      0.232556
  N      -5.056781     -6.991757      5.806681
  N      -4.780607     -8.028493      5.550629
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.341049496867
  N      -2.733421     -3.460545      1.750125
  C      -2.346784     -4.141972      0.516352
  C      -2.386678     -5.684366      0.682238
  N      -3.304251     -6.128143      1.785523
  C      -4.322174     -7.088253      1.319688
  C      -5.477266     -7.113459      2.291352
  N      -5.892423     -5.763915      2.672968
  Mo     -4.477190     -4.145975      2.846424
  N      -2.912298     -4.764421      4.190288
  C      -1.858771     -5.629504      3.692429
  C      -2.513045     -6.725071      2.885562
  H      -1.314006     -6.086551      4.534303
  H      -1.109097     -5.091438      3.085255
  H      -3.161197     -7.297605      3.561349
  H      -1.767094     -7.422551      2.466186
  H      -6.316925     -7.640889      1.809552
  H      -5.201846     -7.720722      3.171517
  H      -4.656035     -6.800083      0.315302
  H      -3.881916     -8.098037      1.235426
  H      -1.324331     -3.907335      0.200744
  H      -2.961416     -3.772131     -0.320541
  H      -1.381070     -6.020810      0.966457
  H      -2.656245     -6.195200     -0.253190
  C      -1.720156     -2.693283      2.325897
  C      -0.346029     -2.970369      2.104678
  C       0.666389     -2.181581      2.633697
  C       0.359706     -1.062746      3.415969
  C      -0.971177     -0.760355      3.653767
  C      -2.014846     -1.550118      3.132914
  C      -3.391095     -1.283814      3.486440
  O      -4.213133     -2.271012      3.622619
  C      -3.937355      0.028128      3.764224
  F      -5.177067     -0.057884      4.325536
  S      -3.321944      1.510585      3.416606
  C      -7.179273     -5.685216      3.160482
  C      -7.811805     -6.846947      3.686304
  C      -9.088257     -6.821800      4.217948
  C      -9.820168     -5.625423      4.251304
  C      -9.259129     -4.482240      3.718707
  C      -7.962239     -4.468769      3.146193
  C      -7.422603     -3.255394      2.586877
  O      -6.151351     -3.108520      2.410610
  C      -8.191574     -2.109825      2.117124
  F      -9.540389     -2.344104      2.018863
  S      -7.603578     -0.662342      1.630175
  C      -2.612595     -4.036621      5.323128
  C      -1.274050     -3.794086      5.720114
  C      -0.976302     -3.017576      6.830887
  C      -2.000932     -2.437854      7.591772
  C      -3.321468     -2.682123      7.246188
  C      -3.655322     -3.498774      6.147475
  C      -5.020535     -3.867891      5.845021
  O      -5.376092     -4.222717      4.655552
  C      -6.066240     -4.004337      6.851071
  F      -7.271835     -4.274437      6.270700
  S      -5.979358     -3.994589      8.486800
  H      -0.049807     -3.843279      1.524001
  H       1.706270     -2.453838      2.443464
  H       1.149863     -0.445851      3.844361
  H      -1.234160      0.098565      4.267134
  H      -7.260244     -7.782760      3.729693
  H      -9.509618     -7.737701      4.636640
  H     -10.810068     -5.589513      4.706431
  H      -9.815809     -3.550966      3.769094
  H      -0.457093     -4.173192      5.108583
  H       0.068804     -2.835934      7.088878
  H      -1.768474     -1.805397      8.449429
  H      -4.125191     -2.239775      7.829833
  N      -5.153383     -4.331253      0.428318
  H      -4.240312     -4.687915      0.204163
  H      -5.311813     -3.406206      0.031229
  H      -5.915635     -4.972090      0.235364
  N      -5.087480     -7.000178      5.865367
  N      -4.828547     -8.029939      5.567009
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.342649604167
  N      -2.726166     -3.462576      1.753627
  C      -2.333513     -4.142879      0.521827
  C      -2.384097     -5.685273      0.678750
  N      -3.306546     -6.125098      1.779650
  C      -4.327092     -7.079923      1.308289
  C      -5.473534     -7.113774      2.288387
  N      -5.892112     -5.764296      2.666414
  Mo     -4.475580     -4.145598      2.841685
  N      -2.916352     -4.771592      4.188393
  C      -1.865214     -5.640181      3.692094
  C      -2.522921     -6.729956      2.881386
  H      -1.324544     -6.100492      4.534892
  H      -1.111855     -5.104740      3.087053
  H      -3.182204     -7.296245      3.551086
  H      -1.781375     -7.432954      2.463851
  H      -6.313276     -7.648959      1.815709
  H      -5.186642     -7.715014      3.169187
  H      -4.670899     -6.776442      0.311752
  H      -3.886899     -8.088055      1.205696
  H      -1.309702     -3.908325      0.210844
  H      -2.943767     -3.774316     -0.319373
  H      -1.382541     -6.038094      0.957530
  H      -2.665429     -6.184442     -0.259447
  C      -1.715380     -2.695415      2.333754
  C      -0.340548     -2.974801      2.119965
  C       0.670119     -2.184796      2.650153
  C       0.360800     -1.061982      3.425862
  C      -0.970620     -0.758060      3.657674
  C      -2.012941     -1.549801      3.136705
  C      -3.389756     -1.284905      3.486909
  O      -4.212158     -2.272969      3.615983
  C      -3.937918      0.025168      3.770395
  F      -5.176403     -0.065129      4.333622
  S      -3.326318      1.509763      3.425848
  C      -7.177619     -5.690599      3.159482
  C      -7.802097     -6.853762      3.691386
  C      -9.078473     -6.834550      4.223466
  C      -9.818201     -5.642926      4.251197
  C      -9.264146     -4.498097      3.714627
  C      -7.966804     -4.478681      3.143301
  C      -7.428811     -3.263119      2.587204
  O      -6.156599     -3.111703      2.421299
  C      -8.197384     -2.119675      2.113045
  F      -9.545842     -2.354882      2.010456
  S      -7.609648     -0.670270      1.630285
  C      -2.611055     -4.037382      5.316068
  C      -1.271351     -3.796588      5.709358
  C      -0.969921     -3.014737      6.815454
  C      -1.991844     -2.428082      7.574636
  C      -3.313671     -2.671599      7.233370
  C      -3.651254     -3.494269      6.140253
  C      -5.017165     -3.864133      5.841798
  O      -5.373984     -4.229372      4.656089
  C      -6.063945     -3.988254      6.848930
  F      -7.272003     -4.249735      6.269650
  S      -5.978717     -3.962469      8.484413
  H      -0.043488     -3.850851      1.544463
  H       1.710668     -2.458854      2.466279
  H       1.149617     -0.443477      3.854405
  H      -1.235372      0.103510      4.266535
  H      -7.245002     -7.786169      3.738090
  H      -9.493627     -7.751252      4.646565
  H     -10.808695     -5.611610      4.705395
  H      -9.826591     -3.570333      3.761595
  H      -0.456400     -4.181614      5.098881
  H       0.076035     -2.834335      7.070845
  H      -1.756326     -1.791257      8.428231
  H      -4.115118     -2.223904      7.815927
  N      -5.152747     -4.302227      0.429430
  H      -4.247644     -4.671608      0.192723
  H      -5.304622     -3.375003      0.034784
  H      -5.923656     -4.934952      0.243286
  N      -5.112643     -7.009230      5.925315
  N      -4.870446     -8.030038      5.585276
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.344263633420
  N      -2.719483     -3.465642      1.756991
  C      -2.321748     -4.144174      0.526425
  C      -2.381257     -5.686837      0.675128
  N      -3.306897     -6.124418      1.773975
  C      -4.331312     -7.072832      1.298194
  C      -5.471117     -7.113325      2.284614
  N      -5.893308     -5.763638      2.659534
  Mo     -4.474536     -4.146577      2.838690
  N      -2.919756     -4.778718      4.186101
  C      -1.870048     -5.649738      3.691155
  C      -2.529641     -6.735022      2.877199
  H      -1.333401     -6.112837      4.535057
  H      -1.113314     -5.116145      3.088605
  H      -3.198236     -7.295528      3.542199
  H      -1.791180     -7.442464      2.461957
  H      -6.310469     -7.655252      1.819254
  H      -5.175171     -7.709069      3.166065
  H      -4.683199     -6.755141      0.308843
  H      -3.893191     -8.080097      1.178953
  H      -1.297756     -3.907088      0.218388
  H      -2.929661     -3.775839     -0.317062
  H      -1.382655     -6.052191      0.948491
  H      -2.671999     -6.176041     -0.265401
  C      -1.711200     -2.698075      2.340374
  C      -0.335572     -2.978579      2.132500
  C       0.673297     -2.187206      2.663655
  C       0.361439     -1.061503      3.434372
  C      -0.970511     -0.757062      3.661588
  C      -2.011491     -1.550690      3.140400
  C      -3.388887     -1.287383      3.487394
  O      -4.211469     -2.276529      3.609501
  C      -3.939213      0.020638      3.776380
  F      -5.176836     -0.074177      4.340816
  S      -3.331240      1.507680      3.436447
  C      -7.177277     -5.694374      3.157986
  C      -7.794922     -6.858541      3.695285
  C      -9.071860     -6.844238      4.226401
  C      -9.818908     -5.656983      4.247140
  C      -9.270332     -4.510915      3.707473
  C      -7.971557     -4.486404      3.140131
  C      -7.435142     -3.269083      2.587587
  O      -6.162290     -3.112659      2.430824
  C      -8.205961     -2.128773      2.110974
  F      -9.553436     -2.368689      2.006468
  S      -7.621252     -0.680002      1.621447
  C      -2.609349     -4.038889      5.309467
  C      -1.268599     -3.799503      5.699116
  C      -0.963513     -3.012616      6.800785
  C      -1.982760     -2.419873      7.558662
  C      -3.305838     -2.663038      7.221670
  C      -3.646952     -3.490869      6.133658
  C      -5.013698     -3.861089      5.839470
  O      -5.371217     -4.237632      4.657544
  C      -6.061459     -3.971033      6.847461
  F      -7.270365     -4.232719      6.269834
  S      -5.976543     -3.931591      8.482528
  H      -0.037630     -3.857097      1.561229
  H       1.714495     -2.462225      2.484920
  H       1.148935     -0.441460      3.863130
  H      -1.237019      0.106267      4.267161
  H      -7.232939     -7.787874      3.745921
  H      -9.482048     -7.761416      4.653283
  H     -10.810733     -5.629714      4.698712
  H      -9.838308     -3.586058      3.749276
  H      -0.455424     -4.189877      5.089746
  H       0.083291     -2.833375      7.053502
  H      -1.744398     -1.779124      8.408523
  H      -4.105252     -2.211111      7.803794
  N      -5.148711     -4.274437      0.437315
  H      -4.253591     -4.657093      0.182601
  H      -5.295399     -3.344911      0.045663
  H      -5.929697     -4.897659      0.259711
  N      -5.128815     -7.015880      5.988150
  N      -4.902486     -8.026183      5.608613
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.345959323062
  N      -2.713306     -3.469749      1.759135
  C      -2.311435     -4.145968      0.529168
  C      -2.377533     -5.689275      0.671287
  N      -3.304841     -6.126516      1.768074
  C      -4.334076     -7.067975      1.289048
  C      -5.470696     -7.112119      2.278629
  N      -5.896454     -5.761725      2.650339
  Mo     -4.474380     -4.149137      2.836332
  N      -2.923240     -4.785925      4.183252
  C      -1.873666     -5.658210      3.689933
  C      -2.532728     -6.740361      2.872900
  H      -1.341178     -6.123575      4.535288
  H      -1.113778     -5.125362      3.090648
  H      -3.208679     -7.296213      3.534146
  H      -1.795414     -7.450763      2.460690
  H      -6.309215     -7.659096      1.817809
  H      -5.169749     -7.703033      3.161538
  H      -4.690937     -6.738333      0.305265
  H      -3.900034     -8.075437      1.156554
  H      -1.288643     -3.903408      0.221725
  H      -2.919247     -3.776151     -0.314224
  H      -1.380080     -6.061544      0.939722
  H      -2.674341     -6.171497     -0.270931
  C      -1.707575     -2.701531      2.345039
  C      -0.330967     -2.981656      2.141457
  C       0.675926     -2.188729      2.673658
  C       0.361446     -1.061478      3.441311
  C      -0.971129     -0.757748      3.665245
  C      -2.010560     -1.553214      3.143470
  C      -3.388670     -1.291563      3.486971
  O      -4.211301     -2.281973      3.602228
  C      -3.941428      0.014370      3.780392
  F      -5.179662     -0.084831      4.343036
  S      -3.336616      1.503882      3.445879
  C      -7.178649     -5.696401      3.154036
  C      -7.789036     -6.861828      3.696463
  C      -9.065198     -6.852059      4.229597
  C      -9.818079     -5.668397      4.247466
  C      -9.275469     -4.520824      3.704843
  C      -7.977087     -4.491529      3.136724
  C      -7.442083     -3.272337      2.586892
  O      -6.168983     -3.110921      2.437367
  C      -8.214751     -2.135041      2.105928
  F      -9.561860     -2.376603      2.001582
  S      -7.631988     -0.685854      1.614284
  C      -2.609204     -4.041805      5.303691
  C      -1.267712     -3.803700      5.690668
  C      -0.959629     -3.012318      6.788475
  C      -1.976686     -2.413987      7.544592
  C      -3.300802     -2.656909      7.210867
  C      -3.644795     -3.489573      6.127585
  C      -5.012461     -3.859816      5.836672
  O      -5.369082     -4.247324      4.657867
  C      -6.062339     -3.956396      6.843843
  F      -7.271721     -4.216063      6.265887
  S      -5.980733     -3.901780      8.478564
  H      -0.031784     -3.861581      1.572987
  H       1.717816     -2.463614      2.498620
  H       1.147535     -0.439938      3.870520
  H      -1.239616      0.106393      4.268799
  H      -7.222344     -7.788309      3.749189
  H      -9.470082     -7.769794      4.660369
  H     -10.809650     -5.644748      4.699862
  H      -9.847471     -3.598530      3.745865
  H      -0.455706     -4.198671      5.082778
  H       0.087892     -2.834172      7.039042
  H      -1.736159     -1.769491      8.391007
  H      -4.098597     -2.201141      7.792192
  N      -5.139457     -4.248801      0.452098
  H      -4.256818     -4.645333      0.172739
  H      -5.282214     -3.316557      0.064460
  H      -5.932012     -4.860869      0.284758
  N      -5.135334     -7.019379      6.050739
  N      -4.923447     -8.018398      5.635013
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.347729534463
  N      -2.707990     -3.474472      1.759367
  C      -2.304077     -4.148591      0.529396
  C      -2.373908     -5.692216      0.667730
  N      -3.300802     -6.130450      1.762852
  C      -4.334998     -7.065510      1.282168
  C      -5.471478     -7.110223      2.272047
  N      -5.900808     -5.758834      2.640446
  Mo     -4.475005     -4.152604      2.834799
  N      -2.925821     -4.792053      4.180381
  C      -1.875344     -5.664378      3.688512
  C      -2.532048     -6.744998      2.869054
  H      -1.346263     -6.131246      4.535232
  H      -1.113110     -5.131033      3.092561
  H      -3.212909     -7.298013      3.527694
  H      -1.794099     -7.456732      2.460048
  H      -6.308802     -7.660528      1.812977
  H      -5.169305     -7.697097      3.157411
  H      -4.693694     -6.727465      0.301667
  H      -3.906318     -8.074177      1.141140
  H      -1.283979     -3.898265      0.219171
  H      -2.914195     -3.774979     -0.311044
  H      -1.375182     -6.064753      0.931415
  H      -2.673556     -6.171661     -0.275020
  C      -1.704419     -2.705838      2.346926
  C      -0.326838     -2.984588      2.145643
  C       0.678340     -2.190508      2.679114
  C       0.361799     -1.063247      3.446196
  C      -0.971374     -0.760951      3.668439
  C      -2.009395     -1.557513      3.145439
  C      -3.388239     -1.296828      3.485435
  O      -4.211062     -2.288326      3.594695
  C      -3.942701      0.007477      3.782027
  F      -5.181455     -0.094753      4.343417
  S      -3.338331      1.498910      3.455225
  C      -7.181461     -5.696784      3.148950
  C      -7.786128     -6.863549      3.694775
  C      -9.061656     -6.857443      4.229650
  C      -9.819105     -5.676581      4.245892
  C      -9.280995     -4.527534      3.701954
  C      -7.982772     -4.494150      3.133686
  C      -7.449573     -3.272979      2.587071
  O      -6.176751     -3.105757      2.441808
  C      -8.226671     -2.138992      2.104706
  F      -9.572998     -2.384981      2.002620
  S      -7.648612     -0.690385      1.605095
  C      -2.609786     -4.044979      5.299091
  C      -1.267830     -3.807367      5.684200
  C      -0.957715     -3.012239      6.778923
  C      -1.973338     -2.409783      7.533365
  C      -3.298172     -2.653062      7.201965
  C      -3.644097     -3.489575      6.122407
  C      -5.012568     -3.859764      5.833779
  O      -5.367118     -4.256958      4.657195
  C      -6.064752     -3.944599      6.839304
  F      -7.273821     -4.204992      6.260542
  S      -5.987082     -3.876424      8.473730
  H      -0.026311     -3.864715      1.578132
  H       1.720807     -2.464587      2.505963
  H       1.146742     -0.440818      3.876273
  H      -1.241688      0.102919      4.271645
  H      -7.215793     -7.787776      3.748521
  H      -9.462544     -7.775807      4.662899
  H     -10.810552     -5.656030      4.698795
  H      -9.856099     -3.607041      3.742791
  H      -0.456321     -4.205549      5.077788
  H       0.090324     -2.834685      7.027844
  H      -1.731503     -1.762081      8.376947
  H      -4.095001     -2.194715      7.782600
  N      -5.125599     -4.226249      0.474727
  H      -4.258590     -4.636896      0.163496
  H      -5.265386     -3.290583      0.092753
  H      -5.930977     -4.825627      0.319631
  N      -5.130210     -7.018365      6.111546
  N      -4.930909     -8.006312      5.664325
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.349503022159
  N      -2.702826     -3.478914      1.757488
  C      -2.298783     -4.151981      0.527429
  C      -2.370722     -5.694516      0.664111
  N      -3.296681     -6.133582      1.757628
  C      -4.334571     -7.064040      1.275844
  C      -5.471991     -7.107923      2.264731
  N      -5.905054     -5.755822      2.628725
  Mo     -4.476092     -4.155487      2.831763
  N      -2.927955     -4.796704      4.177537
  C      -1.876476     -5.668647      3.687015
  C      -2.530631     -6.748286      2.865044
  H      -1.350092     -6.136716      4.534794
  H      -1.112357     -5.134325      3.094193
  H      -3.215495     -7.300045      3.520711
  H      -1.791506     -7.460466      2.458732
  H      -6.307761     -7.661072      1.806169
  H      -5.170138     -7.690668      3.153484
  H      -4.693118     -6.721123      0.296661
  H      -3.910617     -8.074095      1.130525
  H      -1.281777     -3.893762      0.212899
  H      -2.911773     -3.772350     -0.308828
  H      -1.369589     -6.063951      0.923622
  H      -2.671088     -6.173852     -0.278511
  C      -1.701039     -2.710812      2.346850
  C      -0.322793     -2.988271      2.146391
  C       0.681300     -2.194378      2.682072
  C       0.363662     -1.068640      3.451172
  C      -0.969939     -0.767392      3.672585
  C      -2.007084     -1.563274      3.146893
  C      -3.386814     -1.301948      3.482649
  O      -4.210700     -2.293727      3.586261
  C      -3.942019      0.001560      3.780263
  F      -5.184051     -0.101923      4.334449
  S      -3.337334      1.493780      3.457370
  C      -7.184057     -5.696962      3.142834
  C      -7.782755     -6.865247      3.692121
  C      -9.056486     -6.862630      4.231290
  C      -9.817533     -5.684103      4.249099
  C      -9.284400     -4.533455      3.703828
  C      -7.987798     -4.496091      3.131633
  C      -7.457338     -3.272277      2.587996
  O      -6.185192     -3.098578      2.444510
  C      -8.239229     -2.141136      2.105150
  F      -9.585138     -2.390417      2.006495
  S      -7.666443     -0.691412      1.602394
  C      -2.612037     -4.047823      5.295442
  C      -1.270073     -3.810180      5.680531
  C      -0.959751     -3.012045      6.773106
  C      -1.975267     -2.406520      7.525093
  C      -3.300214     -2.650386      7.194135
  C      -3.646463     -3.489973      6.117108
  C      -5.015267     -3.860054      5.828755
  O      -5.366528     -4.265149      4.653544
  C      -6.070229     -3.935485      6.831745
  F      -7.278282     -4.197987      6.251481
  S      -5.997536     -3.855410      8.465941
  H      -0.021250     -3.867413      1.577782
  H       1.724086     -2.467754      2.509440
  H       1.147973     -0.446678      3.883109
  H      -1.241478      0.095225      4.277065
  H      -7.209064     -7.787378      3.745287
  H      -9.452995     -7.781744      4.667064
  H     -10.807578     -5.666376      4.705245
  H      -9.861528     -3.614462      3.747751
  H      -0.458211     -4.210593      5.076065
  H       0.088390     -2.834691      7.021835
  H      -1.733416     -1.756092      8.366572
  H      -4.097034     -2.190308      7.773430
  N      -5.108836     -4.204882      0.500218
  H      -4.260556     -4.629637      0.152464
  H      -5.245039     -3.264915      0.126034
  H      -5.927533     -4.790284      0.358183
  N      -5.120785     -7.014265      6.167616
  N      -4.933203     -7.991319      5.691831
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.351235171058
  N      -2.697528     -3.482808      1.754243
  C      -2.295266     -4.156334      0.524263
  C      -2.368671     -5.695761      0.660588
  N      -3.294162     -6.134392      1.752820
  C      -4.334040     -7.062227      1.269674
  C      -5.471366     -7.106090      2.258119
  N      -5.908471     -5.754037      2.616567
  Mo     -4.477206     -4.157211      2.826701
  N      -2.929510     -4.799792      4.175333
  C      -1.877763     -5.671586      3.685910
  C      -2.530641     -6.750112      2.861207
  H      -1.353318     -6.140840      4.534275
  H      -1.112006     -5.136726      3.095487
  H      -3.219602     -7.301471      3.512784
  H      -1.790965     -7.462639      2.456526
  H      -6.305311     -7.662921      1.800628
  H      -5.168699     -7.684113      3.150238
  H      -4.692343     -6.716419      0.291084
  H      -3.912810     -8.073042      1.121997
  H      -1.280899     -3.891662      0.205753
  H      -2.910283     -3.769510     -0.307971
  H      -1.365488     -6.062500      0.916728
  H      -2.669064     -6.175874     -0.281708
  C      -1.697134     -2.716064      2.345533
  C      -0.318577     -2.992705      2.144967
  C       0.685032     -2.199956      2.683308
  C       0.367093     -1.076427      3.455654
  C      -0.966738     -0.775643      3.676699
  C      -2.003407     -1.569784      3.147766
  C      -3.383869     -1.306166      3.478682
  O      -4.209931     -2.297086      3.577009
  C      -3.937603     -0.002315      3.776262
  F      -5.179782     -0.103847      4.330536
  S      -3.325456      1.489105      3.463440
  C      -7.185529     -5.698420      3.137554
  C      -7.778743     -6.868092      3.690074
  C      -9.050628     -6.868794      4.233578
  C      -9.815161     -5.692571      4.252980
  C      -9.286707     -4.540525      3.706455
  C      -7.991652     -4.499357      3.130651
  C      -7.465059     -3.272592      2.590142
  O      -6.193709     -3.091587      2.447296
  C      -8.252860     -2.144447      2.108760
  F      -9.598191     -2.398750      2.014109
  S      -7.687302     -0.693310      1.601994
  C      -2.615086     -4.049245      5.292241
  C      -1.273416     -3.811232      5.678670
  C      -0.964311     -3.010152      6.769358
  C      -1.980755     -2.401718      7.517835
  C      -3.305326     -2.646357      7.186056
  C      -3.650729     -3.489174      6.111185
  C      -5.019314     -3.859746      5.821739
  O      -5.366880     -4.271696      4.647669
  C      -6.077184     -3.927871      6.822054
  F      -7.283528     -4.194758      6.240239
  S      -6.009838     -3.837754      8.456025
  H      -0.016472     -3.870248      1.574113
  H       1.727896     -2.472911      2.510359
  H       1.151210     -0.455770      3.889791
  H      -1.238977      0.085503      4.283021
  H      -7.202188     -7.788371      3.742185
  H      -9.443009     -7.788673      4.671509
  H     -10.803850     -5.677558      4.712163
  H      -9.865755     -3.622858      3.753147
  H      -0.460805     -4.213777      5.076603
  H       0.083567     -2.832630      7.019081
  H      -1.739778     -1.748454      8.357370
  H      -4.102752     -2.184632      7.763147
  N      -5.091749     -4.183758      0.525513
  H      -4.265478     -4.622179      0.138803
  H      -5.223012     -3.238773      0.161069
  H      -5.923790     -4.754214      0.396791
  N      -5.111444     -7.009170      6.220488
  N      -4.935895     -7.974661      5.717022
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.352886753128
  N      -2.691900     -3.484929      1.750935
  C      -2.293169     -4.159875      0.520935
  C      -2.367781     -5.694667      0.657207
  N      -3.293968     -6.131599      1.748367
  C      -4.334235     -7.058334      1.262820
  C      -5.469902     -7.104529      2.251965
  N      -5.911247     -5.753481      2.604405
  Mo     -4.477980     -4.157346      2.819930
  N      -2.930282     -4.801620      4.174235
  C      -1.879460     -5.673740      3.685176
  C      -2.532869     -6.750261      2.857090
  H      -1.356393     -6.144893      4.533398
  H      -1.112032     -5.139117      3.096469
  H      -3.226384     -7.301996      3.502938
  H      -1.793729     -7.463184      2.452428
  H      -6.301797     -7.666195      1.796585
  H      -5.164339     -7.677624      3.146560
  H      -4.693077     -6.709911      0.285106
  H      -3.913151     -8.068800      1.112629
  H      -1.280377     -3.890714      0.200305
  H      -2.908457     -3.765531     -0.308156
  H      -1.363925     -6.061356      0.911454
  H      -2.667908     -6.175261     -0.285041
  C      -1.692334     -2.720731      2.344323
  C      -0.313931     -2.997958      2.142991
  C       0.690157     -2.208247      2.684938
  C       0.373116     -1.087894      3.462229
  C      -0.960576     -0.786103      3.683123
  C      -1.997857     -1.576114      3.149469
  C      -3.379194     -1.308832      3.474931
  O      -4.208563     -2.297796      3.567814
  C      -3.931371     -0.004140      3.770602
  F      -5.180690     -0.103389      4.308722
  S      -3.318134      1.485814      3.452562
  C      -7.185648     -5.701205      3.133668
  C      -7.773279     -6.872151      3.689505
  C      -9.042973     -6.876224      4.237973
  C      -9.810982     -5.702322      4.259470
  C      -9.287455     -4.548967      3.711365
  C      -7.994293     -4.504044      3.131164
  C      -7.472139     -3.274141      2.593861
  O      -6.201351     -3.085675      2.451751
  C      -8.265126     -2.148606      2.114298
  F      -9.609972     -2.407525      2.022179
  S      -7.706439     -0.695254      1.606551
  C      -2.618058     -4.049563      5.289734
  C      -1.276929     -3.811269      5.678884
  C      -0.970268     -3.007795      6.768268
  C      -1.988523     -2.396800      7.512564
  C      -3.312288     -2.642064      7.178712
  C      -3.655801     -3.487704      6.105272
  C      -5.023556     -3.859560      5.813677
  O      -5.367669     -4.277331      4.640789
  C      -6.084228     -3.922094      6.811749
  F      -7.288696     -4.193832      6.228694
  S      -6.022116     -3.821760      8.445286
  H      -0.012367     -3.873507      1.568780
  H       1.732757     -2.481727      2.511230
  H       1.157752     -0.470255      3.899652
  H      -1.232234      0.072946      4.292520
  H      -7.194066     -7.790763      3.739964
  H      -9.430991     -7.796918      4.678057
  H     -10.798006     -5.689987      4.722257
  H      -9.868273     -3.632641      3.761327
  H      -0.463377     -4.215962      5.079488
  H       0.077007     -2.830053      7.020289
  H      -1.749170     -1.741116      8.350704
  H      -4.110822     -2.178962      7.753095
  N      -5.075616     -4.161426      0.548779
  H      -4.274547     -4.612348      0.122039
  H      -5.200515     -3.210821      0.195974
  H      -5.920820     -4.716054      0.432808
  N      -5.103983     -7.005913      6.269782
  N      -4.941176     -7.958493      5.738341
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.354412109482
  N      -2.686649     -3.486121      1.747334
  C      -2.292404     -4.163640      0.517487
  C      -2.367943     -5.693020      0.654459
  N      -3.296629     -6.126497      1.744903
  C      -4.335768     -7.053670      1.256175
  C      -5.468480     -7.104645      2.247033
  N      -5.914265     -5.755122      2.592638
  Mo     -4.478870     -4.156995      2.810805
  N      -2.931087     -4.802330      4.173732
  C      -1.882337     -5.675624      3.684991
  C      -2.537854     -6.749459      2.853653
  H      -1.360426     -6.149085      4.532744
  H      -1.112973     -5.142570      3.097118
  H      -3.236435     -7.301809      3.492515
  H      -1.800275     -7.463095      2.447889
  H      -6.298012     -7.672634      1.795094
  H      -5.157992     -7.672421      3.143276
  H      -4.696332     -6.702515      0.279964
  H      -3.911961     -8.062474      1.102695
  H      -1.279670     -3.892253      0.197836
  H      -2.905604     -3.763416     -0.310523
  H      -1.365468     -6.063061      0.909647
  H      -2.667255     -6.173934     -0.288018
  C      -1.687457     -2.724782      2.342541
  C      -0.309209     -3.002714      2.140580
  C       0.695254     -2.215881      2.686210
  C       0.378815     -1.098527      3.468018
  C      -0.954739     -0.795807      3.688599
  C      -1.992226     -1.582159      3.150545
  C      -3.374130     -1.310526      3.469586
  O      -4.207647     -2.296449      3.556892
  C      -3.921918     -0.003893      3.763836
  F      -5.167169     -0.096923      4.311993
  S      -3.292503      1.483062      3.463152
  C      -7.185119     -5.705921      3.131120
  C      -7.767015     -6.877536      3.691307
  C      -9.034617     -6.884663      4.244386
  C      -9.806513     -5.713265      4.266266
  C      -9.288064     -4.559117      3.715345
  C      -7.996541     -4.510884      3.131371
  C      -7.478676     -3.278659      2.596138
  O      -6.207833     -3.083377      2.456235
  C      -8.275442     -2.156139      2.116174
  F      -9.620122     -2.418524      2.026707
  S      -7.722549     -0.700842      1.607872
  C      -2.621159     -4.047920      5.286545
  C      -1.280710     -3.809095      5.678953
  C      -0.977232     -3.002552      6.766560
  C      -1.997826     -2.388479      7.505654
  C      -3.320565     -2.634871      7.169529
  C      -3.661532     -3.484291      6.098046
  C      -5.027805     -3.859279      5.804320
  O      -5.369122     -4.283015      4.633211
  C      -6.090986     -3.917742      6.801058
  F      -7.293170     -4.196470      6.217377
  S      -6.033604     -3.806999      8.433865
  H      -0.008269     -3.876278      1.563096
  H       1.737649     -2.489603      2.511818
  H       1.163823     -0.483552      3.908425
  H      -1.226026      0.061655      4.300472
  H      -7.185120     -7.794497      3.740979
  H      -9.418125     -7.805808      4.687401
  H     -10.792045     -5.703344      4.732197
  H      -9.870943     -3.644290      3.767156
  H      -0.466267     -4.216510      5.082565
  H       0.069201     -2.824114      7.021452
  H      -1.760503     -1.729642      8.341882
  H      -4.120403     -2.169948      7.740508
  N      -5.061874     -4.140111      0.566596
  H      -4.288248     -4.601932      0.100912
  H      -5.179316     -3.183866      0.225907
  H      -5.919848     -4.678289      0.462192
  N      -5.099688     -7.005543      6.316218
  N      -4.950155     -7.943938      5.756730
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.355818357370
  N      -2.682100     -3.484495      1.745846
  C      -2.292652     -4.164092      0.515705
  C      -2.368987     -5.688547      0.652680
  N      -3.301658     -6.118157      1.742638
  C      -4.338872     -7.046235      1.249783
  C      -5.467733     -7.104641      2.243271
  N      -5.917836     -5.756811      2.583121
  Mo     -4.479252     -4.155658      2.802148
  N      -2.930850     -4.802290      4.174043
  C      -1.885381     -5.677478      3.684765
  C      -2.544562     -6.747255      2.850360
  H      -1.364495     -6.154277      4.531443
  H      -1.113860     -5.146891      3.097122
  H      -3.248301     -7.300308      3.481799
  H      -1.809588     -7.461793      2.441976
  H      -6.294889     -7.679463      1.795518
  H      -5.150950     -7.667833      3.139917
  H      -4.702796     -6.690678      0.276431
  H      -3.910244     -8.052063      1.090426
  H      -1.278500     -3.892154      0.200576
  H      -2.901729     -3.760686     -0.313366
  H      -1.369836     -6.064859      0.911485
  H      -2.667145     -6.168784     -0.290618
  C      -1.682231     -2.727138      2.342735
  C      -0.304354     -3.007240      2.140363
  C       0.701087     -2.225029      2.690898
  C       0.385966     -1.111599      3.478669
  C      -0.947184     -0.806598      3.698751
  C      -1.985721     -1.586861      3.154309
  C      -3.368607     -1.310807      3.466276
  O      -4.206588     -2.293269      3.546743
  C      -3.914064     -0.002622      3.757561
  F      -5.169140     -0.091904      4.283038
  S      -3.285375      1.482157      3.444465
  C      -7.184331     -5.710528      3.131180
  C      -7.760881     -6.882469      3.695754
  C      -9.027153     -6.892346      4.251723
  C      -9.803411     -5.723590      4.271549
  C      -9.289571     -4.568931      3.717596
  C      -7.998642     -4.517777      3.132473
  C      -7.483736     -3.284374      2.599261
  O      -6.211952     -3.083878      2.464049
  C      -8.282408     -2.164747      2.117874
  F      -9.626736     -2.430485      2.028701
  S      -7.733318     -0.709257      1.605503
  C      -2.621732     -4.045623      5.283438
  C      -1.281755     -3.806919      5.678826
  C      -0.981033     -2.998289      6.765201
  C      -2.003634     -2.381517      7.499971
  C      -3.325527     -2.628589      7.162021
  C      -3.664340     -3.481068      6.092086
  C      -5.028753     -3.860872      5.797520
  O      -5.369024     -4.290142      4.628920
  C      -6.093283     -3.917441      6.794852
  F      -7.293543     -4.203373      6.211813
  S      -6.038630     -3.795912      8.426482
  H      -0.005128     -3.878753      1.558991
  H       1.743115     -2.499747      2.516060
  H       1.171797     -0.500867      3.923428
  H      -1.216993      0.048543      4.314366
  H      -7.176374     -7.797829      3.745685
  H      -9.406614     -7.813693      4.697712
  H     -10.788311     -5.715999      4.738784
  H      -9.875075     -3.655670      3.768881
  H      -0.466893     -4.217033      5.084806
  H       0.064611     -2.819511      7.022953
  H      -1.767938     -1.720355      8.334827
  H      -4.126258     -2.162111      7.730361
  N      -5.051910     -4.117279      0.579219
  H      -4.306520     -4.587919      0.076822
  H      -5.161496     -3.155653      0.250437
  H      -5.922267     -4.638253      0.484510
  N      -5.095762     -7.010527      6.361325
  N      -4.960143     -7.933095      5.773104
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.357186690338
  N      -2.679265     -3.481620      1.744821
  C      -2.293771     -4.163014      0.514520
  C      -2.370579     -5.684105      0.652321
  N      -3.308881     -6.108862      1.741959
  C      -4.343553     -7.038373      1.244503
  C      -5.468832     -7.105442      2.240413
  N      -5.922858     -5.758852      2.575127
  Mo     -4.480003     -4.154856      2.792713
  N      -2.930703     -4.801189      4.173797
  C      -1.889143     -5.679435      3.684491
  C      -2.552872     -6.744651      2.848359
  H      -1.369596     -6.159701      4.530245
  H      -1.115131     -5.152262      3.096575
  H      -3.261358     -7.297848      3.473412
  H      -1.821287     -7.460606      2.436800
  H      -6.293696     -7.686915      1.796915
  H      -5.146104     -7.664555      3.137162
  H      -4.711823     -6.677279      0.274911
  H      -3.908745     -8.040243      1.077538
  H      -1.276773     -3.892031      0.207529
  H      -2.896874     -3.760873     -0.318556
  H      -1.376212     -6.067514      0.918220
  H      -2.666607     -6.164326     -0.291708
  C      -1.677770     -2.728415      2.343148
  C      -0.300035     -3.010874      2.141951
  C       0.705821     -2.232729      2.697884
  C       0.391158     -1.122909      3.490665
  C      -0.941935     -0.815990      3.709368
  C      -1.980459     -1.590826      3.158171
  C      -3.364732     -1.310642      3.461162
  O      -4.206978     -2.289555      3.533183
  C      -3.906936     -0.000760      3.750263
  F      -5.161422     -0.084841      4.278034
  S      -3.267552      1.481681      3.447282
  C      -7.184478     -5.715297      3.132215
  C      -7.755180     -6.887098      3.702601
  C      -9.020359     -6.899314      4.260775
  C      -9.801536     -5.733427      4.276191
  C      -9.292880     -4.578763      3.717562
  C      -8.002156     -4.525102      3.131957
  C      -7.488196     -3.292536      2.598610
  O      -6.214430     -3.089207      2.471554
  C      -8.285480     -2.176510      2.109897
  F      -9.630221     -2.441754      2.022613
  S      -7.736534     -0.722599      1.591589
  C      -2.621003     -4.041481      5.278474
  C      -1.281318     -3.802866      5.676286
  C      -0.983141     -2.991904      6.761087
  C      -2.007523     -2.372405      7.491992
  C      -3.328741     -2.620669      7.153328
  C      -3.665614     -3.476503      6.085243
  C      -5.027500     -3.863896      5.791895
  O      -5.368209     -4.299513      4.627071
  C      -6.092261     -3.920332      6.791940
  F      -7.290540     -4.215747      6.211133
  S      -6.037953     -3.787070      8.421777
  H      -0.002117     -3.880529      1.557210
  H       1.747768     -2.507856      2.523328
  H       1.177305     -0.515627      3.939553
  H      -1.211073      0.037470      4.327649
  H      -7.167476     -7.800433      3.754560
  H      -9.395509     -7.820244      4.711187
  H     -10.786047     -5.727953      4.744243
  H      -9.881553     -3.667462      3.766576
  H      -0.466224     -4.215634      5.084392
  H       0.061771     -2.812424      7.021216
  H      -1.773130     -1.708678      8.325152
  H      -4.130028     -2.152668      7.719573
  N      -5.046428     -4.096049      0.583005
  H      -4.328351     -4.573623      0.047976
  H      -5.148306     -3.129860      0.264147
  H      -5.928676     -4.599197      0.495712
  N      -5.091387     -7.019565      6.405784
  N      -4.969757     -7.925500      5.789710
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.358568447281
  N      -2.677986     -3.476493      1.744696
  C      -2.296185     -4.157744      0.513632
  C      -2.372982     -5.678408      0.653337
  N      -3.317548     -6.098103      1.743213
  C      -4.349643     -7.029169      1.240976
  C      -5.472243     -7.105663      2.238490
  N      -5.929052     -5.759721      2.570582
  Mo     -4.480139     -4.154706      2.784568
  N      -2.929527     -4.799165      4.173501
  C      -1.892239     -5.681537      3.684137
  C      -2.561226     -6.741350      2.847494
  H      -1.374141     -6.165655      4.528806
  H      -1.115998     -5.157405      3.095987
  H      -3.272592     -7.294726      3.468680
  H      -1.833881     -7.458851      2.431447
  H      -6.295373     -7.692024      1.798065
  H      -5.145204     -7.662360      3.134904
  H      -4.722794     -6.661261      0.275915
  H      -3.908302     -8.026432      1.064780
  H      -1.275479     -3.888710      0.217245
  H      -2.892726     -3.761301     -0.325524
  H      -1.383573     -6.066914      0.928780
  H      -2.665875     -6.160449     -0.290699
  C      -1.673210     -2.727990      2.344435
  C      -0.295587     -3.013458      2.146283
  C       0.710466     -2.239118      2.708389
  C       0.395723     -1.133182      3.505819
  C      -0.937911     -0.824455      3.722088
  C      -1.975302     -1.593397      3.162579
  C      -3.362227     -1.309882      3.454760
  O      -4.207608     -2.286349      3.516132
  C      -3.902485      0.000623      3.741741
  F      -5.161066     -0.079733      4.261647
  S      -3.257865      1.481758      3.441959
  C      -7.185671     -5.718919      3.135343
  C      -7.751618     -6.890799      3.710408
  C      -9.016404     -6.904659      4.268998
  C      -9.802473     -5.741370      4.278497
  C      -9.298487     -4.586872      3.715626
  C      -8.006692     -4.531136      3.132239
  C      -7.491299     -3.301946      2.597144
  O      -6.214883     -3.098452      2.480992
  C      -8.285157     -2.190415      2.096519
  F      -9.630510     -2.453330      2.013570
  S      -7.733680     -0.742472      1.562819
  C      -2.618170     -4.037752      5.273557
  C      -1.278399     -3.801718      5.674320
  C      -0.981955     -2.989028      6.757487
  C      -2.007279     -2.365564      7.485112
  C      -3.328117     -2.613301      7.146410
  C      -3.664282     -3.471854      6.079839
  C      -5.023044     -3.868224      5.790217
  O      -5.365775     -4.311134      4.630443
  C      -6.086733     -3.925559      6.795366
  F      -7.283346     -4.230896      6.218143
  S      -6.030136     -3.779692      8.422840
  H       0.001482     -3.881150      1.558153
  H       1.752576     -2.514160      2.534528
  H       1.181795     -0.528968      3.959026
  H      -1.207149      0.027652      4.342366
  H      -7.160856     -7.802113      3.765207
  H      -9.388130     -7.824858      4.723703
  H     -10.787408     -5.737976      4.745705
  H      -9.890742     -3.677589      3.760311
  H      -0.463370     -4.217248      5.084256
  H       0.062500     -2.809550      7.019392
  H      -1.773087     -1.699482      8.316410
  H      -4.129064     -2.142728      7.710964
  N      -5.045856     -4.075194      0.578940
  H      -4.353285     -4.557537      0.015024
  H      -5.140988     -3.105181      0.268066
  H      -5.939668     -4.559634      0.496752
  N      -5.080249     -7.033408      6.449169
  N      -4.972587     -7.922695      5.807239
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.359921296729
  N      -2.677813     -3.472173      1.745402
  C      -2.298711     -4.150551      0.513152
  C      -2.375063     -5.672655      0.656294
  N      -3.325830     -6.088575      1.746241
  C      -4.355655     -7.020274      1.238116
  C      -5.477478     -7.105361      2.235113
  N      -5.935569     -5.759248      2.567913
  Mo     -4.479449     -4.157239      2.778192
  N      -2.928091     -4.797757      4.172563
  C      -1.894623     -5.685345      3.684215
  C      -2.568872     -6.739671      2.847962
  H      -1.378900     -6.172966      4.528402
  H      -1.116210     -5.163286      3.096895
  H      -3.280823     -7.293211      3.469018
  H      -1.846216     -7.458777      2.426728
  H      -6.299670     -7.693162      1.794749
  H      -5.149558     -7.662172      3.131218
  H      -4.732565     -6.644123      0.277704
  H      -3.909351     -8.013235      1.051960
  H      -1.274071     -3.883924      0.227962
  H      -2.889368     -3.763003     -0.333136
  H      -1.388747     -6.060284      0.942336
  H      -2.663387     -6.159447     -0.286488
  C      -1.669557     -2.727610      2.346684
  C      -0.292106     -3.014677      2.152049
  C       0.713119     -2.242179      2.719867
  C       0.397056     -1.139634      3.520645
  C      -0.937746     -0.830221      3.733777
  C      -1.972296     -1.595522      3.166734
  C      -3.362610     -1.311156      3.448465
  O      -4.208731     -2.287422      3.496941
  C      -3.902725     -0.001851      3.735530
  F      -5.165885     -0.081219      4.246935
  S      -3.253321      1.479763      3.446383
  C      -7.188473     -5.721320      3.138048
  C      -7.750966     -6.893614      3.716357
  C      -9.015584     -6.908164      4.274911
  C      -9.805174     -5.746708      4.279767
  C      -9.304870     -4.592167      3.713975
  C      -8.011961     -4.535156      3.132906
  C      -7.492379     -3.310790      2.594592
  O      -6.213260     -3.110085      2.490571
  C      -8.280088     -2.203871      2.077720
  F      -9.626735     -2.460328      2.002551
  S      -7.721666     -0.766559      1.521140
  C      -2.614896     -4.035570      5.268853
  C      -1.274693     -3.804518      5.673030
  C      -0.978665     -2.989158      6.753352
  C      -2.003564     -2.358864      7.477177
  C      -3.324378     -2.604287      7.139129
  C      -3.661622     -3.466413      6.075049
  C      -5.017234     -3.872071      5.792033
  O      -5.362918     -4.324917      4.638397
  C      -6.078269     -3.929175      6.804097
  F      -7.273882     -4.245161      6.231917
  S      -6.016617     -3.768981      8.429006
  H       0.005741     -3.880269      1.560948
  H       1.755749     -2.516060      2.547005
  H       1.182275     -0.537186      3.977748
  H      -1.208635      0.020747      4.355179
  H      -7.157684     -7.803187      3.773573
  H      -9.385121     -7.827486      4.733224
  H     -10.790603     -5.745107      4.746053
  H      -9.899938     -3.684439      3.754729
  H      -0.459873     -4.223849      5.085365
  H       0.065778     -2.810649      7.016074
  H      -1.768045     -1.689304      8.305249
  H      -4.124105     -2.128804      7.701319
  N      -5.048617     -4.056268      0.568960
  H      -4.379275     -4.541744     -0.021252
  H      -5.138003     -3.082938      0.264620
  H      -5.953884     -4.520781      0.490176
  N      -5.060607     -7.051598      6.492532
  N      -4.966413     -7.925273      5.827339
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.361283557518
  N      -2.675699     -3.471808      1.743533
  C      -2.297453     -4.146583      0.510239
  C      -2.376520     -5.668318      0.660689
  N      -3.332376     -6.080632      1.749848
  C      -4.359480     -7.013046      1.234908
  C      -5.482523     -7.104168      2.228745
  N      -5.940431     -5.758075      2.563661
  Mo     -4.478531     -4.161149      2.771366
  N      -2.926932     -4.793528      4.169986
  C      -1.895899     -5.685921      3.684724
  C      -2.575128     -6.737233      2.850285
  H      -1.382767     -6.174436      4.529900
  H      -1.115661     -5.165684      3.098142
  H      -3.286211     -7.289043      3.474532
  H      -1.857019     -7.458391      2.425084
  H      -6.304041     -7.690647      1.785317
  H      -5.157001     -7.662726      3.124928
  H      -4.736872     -6.630386      0.277217
  H      -3.909872     -8.002951      1.042089
  H      -1.269597     -3.884164      0.232302
  H      -2.885060     -3.765025     -0.341856
  H      -1.391155     -6.051682      0.954930
  H      -2.661030     -6.161991     -0.279413
  C      -1.665658     -2.731583      2.349035
  C      -0.288857     -3.022123      2.160163
  C       0.715515     -2.252616      2.734856
  C       0.398357     -1.152319      3.537610
  C      -0.937340     -0.840403      3.745842
  C      -1.969613     -1.601521      3.170799
  C      -3.363076     -1.316267      3.443055
  O      -4.209449     -2.292944      3.477724
  C      -3.904198     -0.009037      3.732194
  F      -5.173355     -0.089926      4.230367
  S      -3.252601      1.474273      3.455091
  C      -7.191171     -5.723466      3.138741
  C      -7.750824     -6.897217      3.717420
  C      -9.014962     -6.913206      4.276972
  C      -9.806866     -5.753190      4.281672
  C      -9.309479     -4.597409      3.715851
  C      -8.016415     -4.538534      3.135722
  C      -7.493864     -3.316528      2.596625
  O      -6.213064     -3.118137      2.502027
  C      -8.276976     -2.213144      2.068072
  F      -9.625359     -2.462464      2.005596
  S      -7.712515     -0.788543      1.483948
  C      -2.613562     -4.029915      5.263139
  C      -1.273118     -3.802943      5.670903
  C      -0.977659     -2.984549      6.748319
  C      -2.002230     -2.347774      7.468109
  C      -3.322730     -2.591393      7.130010
  C      -3.660786     -3.457659      6.068720
  C      -5.013246     -3.873141      5.792604
  O      -5.360709     -4.338157      4.645294
  C      -6.071058     -3.930177      6.810984
  F      -7.265510     -4.258946      6.244459
  S      -6.004096     -3.758201      8.433895
  H       0.010293     -3.886076      1.567074
  H       1.758430     -2.527331      2.564836
  H       1.182874     -0.552584      3.999501
  H      -1.209484      0.009797      4.367668
  H      -7.155621     -7.805590      3.773891
  H      -9.382882     -7.832668      4.736371
  H     -10.792319     -5.753982      4.748009
  H      -9.906318     -3.690646      3.755684
  H      -0.458062     -4.225810      5.086095
  H       0.066762     -2.806995      7.011939
  H      -1.765594     -1.674882      8.293179
  H      -4.121837     -2.111413      7.689250
  N      -5.056957     -4.036731      0.558785
  H      -4.410830     -4.523875     -0.059231
  H      -5.139615     -3.059373      0.263602
  H      -5.973755     -4.480051      0.484880
  N      -5.026836     -7.057410      6.522893
  N      -4.944493     -7.917870      5.838542
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.362629305890
  N      -2.670671     -3.475281      1.739268
  C      -2.292057     -4.146656      0.505847
  C      -2.376418     -5.667704      0.666493
  N      -3.336460     -6.075190      1.753844
  C      -4.361099     -7.006664      1.230594
  C      -5.486537     -7.101492      2.219445
  N      -5.941981     -5.755411      2.558691
  Mo     -4.475462     -4.166748      2.764994
  N      -2.927232     -4.789055      4.167727
  C      -1.897756     -5.687630      3.688071
  C      -2.581020     -6.736687      2.854036
  H      -1.389618     -6.176404      4.535899
  H      -1.114410     -5.169443      3.104356
  H      -3.289485     -7.286101      3.483889
  H      -1.867239     -7.459981      2.425601
  H      -6.308190     -7.683559      1.770386
  H      -5.165657     -7.663834      3.115249
  H      -4.735595     -6.617570      0.274271
  H      -3.910551     -7.994982      1.033326
  H      -1.262211     -3.888934      0.230691
  H      -2.880257     -3.768645     -0.348713
  H      -1.389882     -6.044098      0.965927
  H      -2.658252     -6.170174     -0.269500
  C      -1.660653     -2.737111      2.348920
  C      -0.284542     -3.028175      2.162222
  C       0.718984     -2.259840      2.741189
  C       0.400504     -1.162231      3.546464
  C      -0.936024     -0.850154      3.752843
  C      -1.966377     -1.609085      3.172466
  C      -3.362186     -1.325197      3.439343
  O      -4.207452     -2.303788      3.459410
  C      -3.905791     -0.021867      3.735840
  F      -5.177681     -0.108055      4.227865
  S      -3.251994      1.464915      3.482208
  C      -7.191905     -5.724666      3.138250
  C      -7.749031     -6.901136      3.714066
  C      -9.012294     -6.919778      4.275778
  C      -9.805702     -5.761058      4.284889
  C      -9.310929     -4.602782      3.721588
  C      -8.018688     -4.541115      3.140762
  C      -7.494796     -3.319373      2.601838
  O      -6.213479     -3.122303      2.514754
  C      -8.274848     -2.219891      2.061986
  F      -9.625604     -2.459555      2.018383
  S      -7.705465     -0.807958      1.451278
  C      -2.615650     -4.025183      5.259906
  C      -1.275516     -3.804313      5.673782
  C      -0.980927     -2.981749      6.747626
  C      -2.005203     -2.335416      7.460254
  C      -3.325052     -2.576074      7.119986
  C      -3.663421     -3.447562      6.062276
  C      -5.013065     -3.871252      5.791917
  O      -5.360514     -4.350325      4.650919
  C      -6.068436     -3.925091      6.814722
  F      -7.263224     -4.260255      6.253008
  S      -5.998627     -3.735029      8.435356
  H       0.016791     -3.889084      1.565602
  H       1.762176     -2.533767      2.571332
  H       1.184298     -0.563732      4.011230
  H      -1.209512     -0.001197      4.375743
  H      -7.152309     -7.808681      3.766726
  H      -9.378717     -7.840561      4.733790
  H     -10.790612     -5.765061      4.752424
  H      -9.908687     -3.696714      3.763716
  H      -0.459613     -4.231989      5.093739
  H       0.063389     -2.806408      7.013224
  H      -1.767658     -1.657757      8.281126
  H      -4.124252     -2.089661      7.673572
  N      -5.068268     -4.017046      0.547040
  H      -4.444879     -4.503985     -0.096173
  H      -5.142770     -3.035158      0.263066
  H      -5.995976     -4.438668      0.478577
  N      -4.990646     -7.063034      6.550726
  N      -4.919105     -7.913039      5.851999
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.363864421802
  N      -2.664255     -3.479777      1.733441
  C      -2.287049     -4.149907      0.500549
  C      -2.376545     -5.667294      0.670118
  N      -3.339425     -6.068402      1.756134
  C      -4.362222     -6.998055      1.224841
  C      -5.488543     -7.096943      2.210186
  N      -5.940656     -5.751397      2.555205
  Mo     -4.470778     -4.170841      2.759189
  N      -2.928335     -4.782583      4.165700
  C      -1.900685     -5.687882      3.692030
  C      -2.587643     -6.734416      2.856705
  H      -1.399087     -6.177474      4.543034
  H      -1.113154     -5.172240      3.111973
  H      -3.294875     -7.280276      3.490862
  H      -1.877989     -7.460243      2.426256
  H      -6.310845     -7.674115      1.755962
  H      -5.170448     -7.663975      3.104200
  H      -4.733500     -6.602586      0.269861
  H      -3.911168     -7.985172      1.023564
  H      -1.257286     -3.896086      0.222257
  H      -2.879685     -3.772643     -0.351269
  H      -1.387898     -6.037895      0.970500
  H      -2.657926     -6.177151     -0.261818
  C      -1.654772     -2.743780      2.347499
  C      -0.279311     -3.037801      2.164222
  C       0.724463     -2.272739      2.747969
  C       0.405932     -1.177058      3.555389
  C      -0.930733     -0.863109      3.759776
  C      -1.960938     -1.618094      3.174100
  C      -3.357786     -1.334742      3.437712
  O      -4.202698     -2.314611      3.442603
  C      -3.904101     -0.035798      3.744668
  F      -5.181332     -0.128662      4.222421
  S      -3.252308      1.455003      3.509866
  C      -7.190119     -5.724935      3.139582
  C      -7.743902     -6.904402      3.712224
  C      -9.006349     -6.927260      4.276086
  C      -9.802420     -5.770787      4.289778
  C      -9.310871     -4.609695      3.729034
  C      -8.019555     -4.544001      3.147596
  C      -7.497366     -3.320756      2.609196
  O      -6.216638     -3.121110      2.529123
  C      -8.277614     -2.227195      2.057960
  F      -9.629370     -2.463090      2.025648
  S      -7.706072     -0.831881      1.411437
  C      -2.619278     -4.018678      5.257672
  C      -1.279784     -3.803507      5.677723
  C      -0.986248     -2.976024      6.747663
  C      -2.010503     -2.319648      7.451825
  C      -3.329569     -2.557408      7.108374
  C      -3.667761     -3.435090      6.055166
  C      -5.015302     -3.866213      5.789494
  O      -5.361409     -4.359997      4.654729
  C      -6.068764     -3.916503      6.815156
  F      -7.259832     -4.274344      6.259862
  S      -5.994979     -3.724101      8.435450
  H       0.023244     -3.896772      1.565464
  H       1.767452     -2.548199      2.579222
  H       1.189710     -0.581174      4.023593
  H      -1.204207     -0.015426      4.384291
  H      -7.145254     -7.810776      3.761131
  H      -9.370279     -7.849965      4.732240
  H     -10.786787     -5.778812      4.758397
  H      -9.910116     -3.704781      3.773684
  H      -0.462909     -4.236390      5.102949
  H       0.057830     -2.803135      7.015758
  H      -1.772482     -1.636662      8.268101
  H      -4.129353     -2.063946      7.654809
  N      -5.080199     -3.994842      0.540527
  H      -4.481634     -4.480850     -0.128195
  H      -5.144828     -3.008036      0.270279
  H      -6.017958     -4.395245      0.479729
  N      -4.957398     -7.059784      6.571546
  N      -4.897519     -7.900072      5.859934
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.364960924971
  N      -2.656102     -3.485138      1.727746
  C      -2.281265     -4.155578      0.495901
  C      -2.374419     -5.669375      0.672162
  N      -3.340159     -6.062976      1.756652
  C      -4.361873     -6.989873      1.217130
  C      -5.488263     -7.093905      2.200003
  N      -5.936041     -5.749226      2.552930
  Mo     -4.463173     -4.176117      2.754254
  N      -2.929984     -4.777979      4.164206
  C      -1.904393     -5.690572      3.696835
  C      -2.593868     -6.733789      2.858114
  H      -1.411194     -6.182193      4.551347
  H      -1.111590     -5.177655      3.121795
  H      -3.301324     -7.276446      3.494360
  H      -1.887551     -7.461930      2.426678
  H      -6.311751     -7.665400      1.740804
  H      -5.171623     -7.667206      3.090458
  H      -4.729786     -6.587372      0.263892
  H      -3.910265     -7.975763      1.011452
  H      -1.253027     -3.903766      0.210357
  H      -2.881616     -3.778111     -0.349526
  H      -1.383744     -6.036828      0.970680
  H      -2.656487     -6.184609     -0.256450
  C      -1.647712     -2.750290      2.344853
  C      -0.272738     -3.044891      2.160816
  C       0.731910     -2.282248      2.746910
  C       0.413696     -1.189471      3.558154
  C      -0.922877     -0.875717      3.764062
  C      -1.953816     -1.627533      3.175358
  C      -3.350892     -1.346087      3.438835
  O      -4.195184     -2.327364      3.427625
  C      -3.900815     -0.052709      3.760168
  F      -5.179623     -0.154480      4.232605
  S      -3.249218      1.442562      3.555774
  C      -7.185166     -5.727542      3.141643
  C      -7.735477     -6.910003      3.710759
  C      -8.997535     -6.937843      4.275860
  C      -9.797249     -5.784209      4.293112
  C      -9.308991     -4.620346      3.734817
  C      -8.018055     -4.550209      3.154219
  C      -7.499869     -3.325092      2.615589
  O      -6.220785     -3.118899      2.543812
  C      -8.284271     -2.240406      2.052068
  F      -9.638112     -2.466412      2.051923
  S      -7.716948     -0.852277      1.386233
  C      -2.624409     -4.014983      5.257376
  C      -1.286240     -3.805978      5.684928
  C      -0.994614     -2.972321      6.750416
  C      -2.019397     -2.304872      7.443882
  C      -3.337451     -2.539772      7.095867
  C      -3.674141     -3.423973      6.047427
  C      -5.019948     -3.861388      5.785485
  O      -5.363831     -4.370527      4.657126
  C      -6.071450     -3.904020      6.813497
  F      -7.269080     -4.244371      6.261145
  S      -6.000374     -3.669440      8.428748
  H       0.030208     -3.900977      1.558094
  H       1.774603     -2.557669      2.576292
  H       1.197719     -0.595354      4.028248
  H      -1.195898     -0.030203      4.391686
  H      -7.134852     -7.815135      3.756625
  H      -9.358525     -7.862773      4.729826
  H     -10.781536     -5.796654      4.761740
  H      -9.910449     -3.716852      3.780614
  H      -0.467999     -4.244940      5.116749
  H       0.048922     -2.802128      7.022170
  H      -1.781693     -1.615655      8.254921
  H      -4.138607     -2.039021      7.633783
  N      -5.090665     -3.971755      0.536763
  H      -4.517076     -4.455578     -0.154841
  H      -5.143992     -2.979896      0.282295
  H      -6.037335     -4.351944      0.484116
  N      -4.930136     -7.059165      6.585882
  N      -4.882504     -7.889624      5.862112
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.366010551295
  N      -2.647841     -3.487883      1.725158
  C      -2.277290     -4.160751      0.494528
  C      -2.372455     -5.671821      0.674883
  N      -3.342467     -6.056653      1.757736
  C      -4.364503     -6.979693      1.210160
  C      -5.490332     -7.089922      2.191782
  N      -5.932372     -5.746029      2.554166
  Mo     -4.454429     -4.179030      2.751788
  N      -2.932882     -4.773857      4.164878
  C      -1.911189     -5.695256      3.703699
  C      -2.603335     -6.733451      2.860684
  H      -1.427827     -6.190635      4.561544
  H      -1.111966     -5.186575      3.133942
  H      -3.314243     -7.272674      3.495548
  H      -1.900218     -7.464547      2.429506
  H      -6.315750     -7.655247      1.728520
  H      -5.174045     -7.671033      3.076966
  H      -4.729855     -6.569037      0.259614
  H      -3.911914     -7.963906      0.998773
  H      -1.251254     -3.909764      0.199575
  H      -2.886715     -3.783610     -0.343198
  H      -1.381731     -6.041684      0.970943
  H      -2.655888     -6.189246     -0.252006
  C      -1.639701     -2.754133      2.342929
  C      -0.265210     -3.048182      2.154826
  C       0.741125     -2.287099      2.740533
  C       0.424033     -1.197184      3.556039
  C      -0.912195     -0.884596      3.766144
  C      -1.944742     -1.634045      3.177142
  C      -3.341592     -1.354540      3.442437
  O      -4.186130     -2.336054      3.415209
  C      -3.894267     -0.066736      3.779942
  F      -5.173692     -0.176898      4.249455
  S      -3.240812      1.431846      3.609954
  C      -7.180192     -5.728159      3.147244
  C      -7.726734     -6.912994      3.714214
  C      -8.988181     -6.945508      4.280675
  C      -9.791695     -5.794637      4.300384
  C      -9.307361     -4.628695      3.742590
  C      -8.016903     -4.554492      3.161788
  C      -7.502475     -3.328440      2.620608
  O      -6.225212     -3.113940      2.559614
  C      -8.289842     -2.256301      2.036005
  F      -9.642912     -2.485595      2.034638
  S      -7.722602     -0.889770      1.326576
  C      -2.629863     -4.012398      5.259524
  C      -1.293029     -3.810916      5.694139
  C      -1.002257     -2.969187      6.753421
  C      -2.026641     -2.287368      7.433641
  C      -3.344199     -2.518584      7.081770
  C      -3.680544     -3.412048      6.041068
  C      -5.025700     -3.854235      5.782558
  O      -5.367337     -4.378817      4.660921
  C      -6.076107     -3.889747      6.811891
  F      -7.267691     -4.262253      6.267137
  S      -6.001295     -3.659807      8.427987
  H       0.036293     -3.901566      1.547412
  H       1.783409     -2.561449      2.565855
  H       1.208763     -0.603925      4.026084
  H      -1.184043     -0.041148      4.397169
  H      -7.124184     -7.816965      3.758213
  H      -9.345561     -7.872305      4.733679
  H     -10.775527     -5.810806      4.769782
  H      -9.911075     -3.726955      3.789688
  H      -0.474318     -4.258168      5.133134
  H       0.040851     -2.802225      7.028624
  H      -1.788487     -1.589520      8.237036
  H      -4.145601     -2.007255      7.609176
  N      -5.099561     -3.944439      0.537882
  H      -4.551481     -4.425820     -0.174839
  H      -5.139820     -2.947685      0.300242
  H      -6.054424     -4.304797      0.493627
  N      -4.913067     -7.056105      6.595962
  N      -4.879688     -7.875285      5.859027
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.366967220595
  N      -2.640831     -3.488344      1.724945
  C      -2.276056     -4.163645      0.494364
  C      -2.369464     -5.672569      0.676214
  N      -3.344508     -6.050616      1.757216
  C      -4.367154     -6.969969      1.201701
  C      -5.492269     -7.088871      2.182658
  N      -5.929222     -5.746568      2.557115
  Mo     -4.445350     -4.181539      2.750419
  N      -2.934346     -4.770376      4.164202
  C      -1.917096     -5.699497      3.707820
  C      -2.611549     -6.733048      2.861769
  H      -1.441931     -6.198575      4.568074
  H      -1.112456     -5.195127      3.141496
  H      -3.328058     -7.269586      3.492336
  H      -1.910505     -7.466647      2.431700
  H      -6.319571     -7.647995      1.715363
  H      -5.175576     -7.679868      3.060856
  H      -4.731664     -6.549937      0.255054
  H      -3.912106     -7.951283      0.982465
  H      -1.253275     -3.911366      0.188793
  H      -2.895604     -3.788538     -0.335946
  H      -1.380546     -6.048696      0.970469
  H      -2.653834     -6.188857     -0.250997
  C      -1.632053     -2.757293      2.343534
  C      -0.258011     -3.054054      2.155640
  C       0.749774     -2.296495      2.743388
  C       0.433857     -1.208158      3.561621
  C      -0.901858     -0.894200      3.772778
  C      -1.936155     -1.639758      3.181815
  C      -3.333133     -1.360896      3.447206
  O      -4.178985     -2.340912      3.404008
  C      -3.888463     -0.077903      3.799255
  F      -5.176280     -0.194376      4.243860
  S      -3.239166      1.424087      3.647335
  C      -7.175476     -5.732136      3.153730
  C      -7.719027     -6.918461      3.719901
  C      -8.980661     -6.954621      4.285895
  C      -9.788133     -5.806393      4.304664
  C      -9.307145     -4.639298      3.746053
  C      -8.016125     -4.561908      3.167317
  C      -7.504945     -3.335854      2.622742
  O      -6.229768     -3.110568      2.576145
  C      -8.296275     -2.278440      2.015990
  F      -9.649255     -2.505461      2.028232
  S      -7.732213     -0.924788      1.279136
  C      -2.632357     -4.009760      5.259702
  C      -1.296400     -3.813427      5.698214
  C      -1.005762     -2.963999      6.751532
  C      -2.029478     -2.271068      7.421295
  C      -3.347096     -2.500047      7.067723
  C      -3.683554     -3.401685      6.034333
  C      -5.028435     -3.848813      5.780611
  O      -5.369563     -4.387773      4.665935
  C      -6.075750     -3.877071      6.813213
  F      -7.267176     -4.260581      6.275329
  S      -5.998038     -3.630963      8.427104
  H       0.040738     -3.907226      1.546613
  H       1.791647     -2.572110      2.568395
  H       1.219222     -0.617317      4.033673
  H      -1.172239     -0.052540      4.406737
  H      -7.114846     -7.821391      3.764168
  H      -9.334975     -7.882647      4.738789
  H     -10.772251     -5.825436      4.773322
  H      -9.913661     -3.739318      3.791669
  H      -0.477984     -4.268108      5.142695
  H       0.037033     -2.799268      7.029151
  H      -1.790724     -1.565981      8.218141
  H      -4.148208     -1.980639      7.587606
  N      -5.108329     -3.915704      0.542983
  H      -4.584531     -4.394250     -0.190371
  H      -5.135741     -2.914437      0.322743
  H      -6.070208     -4.258138      0.507573
  N      -4.898506     -7.052422      6.602140
  N      -4.880338     -7.858715      5.850596
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.367839791231
  N      -2.634449     -3.487305      1.726809
  C      -2.275691     -4.164417      0.496074
  C      -2.364902     -5.673568      0.678610
  N      -3.346265     -6.046593      1.756498
  C      -4.370309     -6.960872      1.192510
  C      -5.495378     -7.088632      2.172403
  N      -5.926464     -5.748621      2.561667
  Mo     -4.435416     -4.183315      2.750988
  N      -2.937158     -4.768155      4.163555
  C      -1.924555     -5.705204      3.712428
  C      -2.620258     -6.734604      2.863464
  H      -1.457439     -6.207704      4.575084
  H      -1.114648     -5.205581      3.149214
  H      -3.343730     -7.269640      3.487561
  H      -1.919970     -7.470270      2.435749
  H      -6.325168     -7.639888      1.700233
  H      -5.179269     -7.692076      3.042226
  H      -4.733847     -6.529951      0.250399
  H      -3.913376     -7.939143      0.964288
  H      -1.257054     -3.908622      0.178446
  H      -2.907040     -3.793298     -0.327326
  H      -1.379228     -6.058811      0.971568
  H      -2.649655     -6.186613     -0.250345
  C      -1.624460     -2.758906      2.344551
  C      -0.251259     -3.056729      2.153217
  C       0.758354     -2.301305      2.740203
  C       0.444237     -1.214660      3.561613
  C      -0.890850     -0.900367      3.776526
  C      -1.927371     -1.643341      3.186177
  C      -3.324420     -1.365180      3.453185
  O      -4.172678     -2.342258      3.394990
  C      -3.880588     -0.086200      3.820661
  F      -5.167167     -0.209169      4.266980
  S      -3.225477      1.416367      3.708906
  C      -7.170616     -5.737328      3.161842
  C      -7.711714     -6.925012      3.727085
  C      -8.973531     -6.964080      4.292620
  C      -9.784287     -5.818008      4.310329
  C      -9.306479     -4.650062      3.750375
  C      -8.014874     -4.570067      3.174037
  C      -7.506908     -3.344773      2.624094
  O      -6.234670     -3.106484      2.593748
  C      -8.303456     -2.307095      1.989474
  F      -9.653993     -2.544020      1.998936
  S      -7.743409     -0.976794      1.207517
  C      -2.635349     -4.009108      5.260956
  C      -1.300099     -3.818929      5.702518
  C      -1.008402     -2.961580      6.749469
  C      -2.030522     -2.256940      7.408723
  C      -3.348745     -2.483150      7.054475
  C      -3.686363     -3.392909      6.028959
  C      -5.031854     -3.842778      5.780129
  O      -5.373477     -4.394964      4.672099
  C      -6.075614     -3.861650      6.816034
  F      -7.270452     -4.243659      6.283371
  S      -5.996334     -3.589915      8.426220
  H       0.042877     -3.909638      1.541475
  H       1.799845     -2.576710      2.562690
  H       1.230647     -0.625251      4.033724
  H      -1.159172     -0.060476      4.413629
  H      -7.106227     -7.827204      3.771112
  H      -9.325220     -7.893166      4.745383
  H     -10.768635     -5.839305      4.778405
  H      -9.915897     -3.751707      3.793891
  H      -0.482785     -4.281922      5.152237
  H       0.034271     -2.799526      7.029019
  H      -1.790529     -1.544386      8.198545
  H      -4.148617     -1.955313      7.567720
  N      -5.117469     -3.884199      0.549625
  H      -4.614099     -4.359784     -0.199789
  H      -5.131651     -2.878848      0.347315
  H      -6.085116     -4.210649      0.522682
  N      -4.890385     -7.052596      6.607926
  N      -4.887715     -7.845623      5.842232
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.368552608585
  N      -2.628561     -3.487148      1.729527
  C      -2.274232     -4.165429      0.499267
  C      -2.358191     -5.674119      0.683709
  N      -3.347048     -6.044622      1.756719
  C      -4.371632     -6.953235      1.183163
  C      -5.498017     -7.089208      2.160331
  N      -5.923889     -5.752270      2.564572
  Mo     -4.426155     -4.184820      2.751428
  N      -2.941394     -4.766426      4.163152
  C      -1.933098     -5.711671      3.719045
  C      -2.629278     -6.737629      2.867406
  H      -1.473868     -6.216292      4.584635
  H      -1.117763     -5.217712      3.158809
  H      -3.360703     -7.270561      3.484199
  H      -1.929143     -7.475707      2.443526
  H      -6.329907     -7.631956      1.681844
  H      -5.184600     -7.705811      3.022099
  H      -4.733379     -6.510958      0.245538
  H      -3.913454     -7.928583      0.945841
  H      -1.259522     -3.905136      0.171339
  H      -2.915656     -3.801306     -0.319767
  H      -1.376328     -6.067506      0.978046
  H      -2.641479     -6.184106     -0.247513
  C      -1.617195     -2.761512      2.346536
  C      -0.245120     -3.060257      2.151373
  C       0.766038     -2.306527      2.737387
  C       0.453680     -1.221448      3.561686
  C      -0.880791     -0.906309      3.780013
  C      -1.919307     -1.647086      3.190351
  C      -3.316598     -1.368158      3.457334
  O      -4.169076     -2.340276      3.385378
  C      -3.871345     -0.090938      3.836240
  F      -5.161507     -0.215756      4.271051
  S      -3.212220      1.410996      3.749003
  C      -7.166314     -5.743898      3.167438
  C      -7.705302     -6.932768      3.731854
  C      -8.967275     -6.973885      4.297184
  C      -9.780313     -5.829408      4.314159
  C      -9.305316     -4.660832      3.752552
  C      -8.013615     -4.579158      3.178008
  C      -7.507803     -3.355030      2.622418
  O      -6.238907     -3.103586      2.610476
  C      -8.308952     -2.337494      1.960706
  F      -9.659965     -2.564267      2.000529
  S      -7.755382     -1.008989      1.169750
  C      -2.639442     -4.007798      5.262143
  C      -1.304702     -3.822904      5.705790
  C      -1.011387     -2.957445      6.745955
  C      -2.031564     -2.241315      7.394835
  C      -3.350565     -2.465450      7.040921
  C      -3.689961     -3.383999      6.024120
  C      -5.036301     -3.835853      5.779915
  O      -5.378372     -4.399608      4.677856
  C      -6.077451     -3.846159      6.818080
  F      -7.269736     -4.247622      6.292483
  S      -5.994183     -3.570869      8.427876
  H       0.043942     -3.912923      1.536723
  H       1.807271     -2.581410      2.557514
  H       1.241201     -0.633439      4.033696
  H      -1.146877     -0.067770      4.419802
  H      -7.098376     -7.834188      3.775038
  H      -9.317075     -7.903675      4.749962
  H     -10.764666     -5.852328      4.782183
  H      -9.917140     -3.763748      3.793945
  H      -0.488765     -4.294221      5.160631
  H       0.031279     -2.797564      7.026720
  H      -1.790187     -1.520873      8.177047
  H      -4.148580     -1.928992      7.547970
  N      -5.124994     -3.854577      0.554744
  H      -4.638226     -4.328112     -0.208062
  H      -5.126806     -2.846030      0.368333
  H      -6.097418     -4.166731      0.535306
  N      -4.884525     -7.047798      6.614413
  N      -4.896493     -7.828041      5.835661
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.369183719716
  N      -2.625499     -3.486515      1.731602
  C      -2.275702     -4.163791      0.500761
  C      -2.354712     -5.669969      0.687406
  N      -3.349391     -6.040450      1.755300
  C      -4.373918     -6.942493      1.171379
  C      -5.501214     -7.086907      2.145569
  N      -5.921795     -5.754025      2.566588
  Mo     -4.419439     -4.185016      2.752312
  N      -2.945792     -4.764529      4.161693
  C      -1.941572     -5.717176      3.723155
  C      -2.639089     -6.739123      2.868286
  H      -1.488764     -6.223757      4.590835
  H      -1.121485     -5.228099      3.165691
  H      -3.376755     -7.269508      3.479498
  H      -1.939935     -7.479420      2.446582
  H      -6.335319     -7.620069      1.659858
  H      -5.191150     -7.717358      2.998823
  H      -4.734029     -6.488089      0.238847
  H      -3.915688     -7.915089      0.923710
  H      -1.265129     -3.898664      0.163498
  H      -2.926221     -3.807463     -0.314125
  H      -1.375117     -6.067741      0.983206
  H      -2.636413     -6.178024     -0.245489
  C      -1.612067     -2.765212      2.349977
  C      -0.241274     -3.067080      2.153134
  C       0.771570     -2.317694      2.741499
  C       0.461516     -1.235075      3.569868
  C      -0.872087     -0.917168      3.790106
  C      -1.912782     -1.653194      3.198053
  C      -3.309982     -1.371622      3.463906
  O      -4.168187     -2.337174      3.377756
  C      -3.861087     -0.094927      3.852986
  F      -5.158845     -0.217680      4.264537
  S      -3.200106      1.406306      3.776646
  C      -7.162404     -5.749892      3.173579
  C      -7.697394     -6.941512      3.735551
  C      -8.958291     -6.986643      4.303290
  C      -9.773592     -5.844195      4.324382
  C      -9.303240     -4.673382      3.762631
  C      -8.013311     -4.588102      3.186017
  C      -7.509677     -3.363087      2.627250
  O      -6.244109     -3.100469      2.632659
  C      -8.312010     -2.363693      1.939098
  F      -9.660439     -2.604612      1.961395
  S      -7.757482     -1.062936      1.102668
  C      -2.642784     -4.006382      5.262271
  C      -1.307933     -3.825253      5.705997
  C      -1.012116     -2.953869      6.740751
  C      -2.030095     -2.229604      7.383314
  C      -3.349992     -2.452500      7.031260
  C      -3.691865     -3.377034      6.020883
  C      -5.038918     -3.830405      5.782173
  O      -5.382455     -4.402978      4.685418
  C      -6.076577     -3.832009      6.823485
  F      -7.274729     -4.222831      6.301726
  S      -5.992164     -3.529912      8.428790
  H       0.043267     -3.919129      1.535596
  H       1.812363     -2.593829      2.560907
  H       1.250481     -0.650978      4.044339
  H      -1.135361     -0.080958      4.434024
  H      -7.087851     -7.841438      3.774461
  H      -9.305071     -7.918105      4.754973
  H     -10.756520     -5.870157      4.795284
  H      -9.917181     -3.778002      3.806567
  H      -0.493506     -4.302718      5.164017
  H       0.030859     -2.795759      7.021316
  H      -1.786856     -1.503574      8.159711
  H      -4.146132     -1.910409      7.535362
  N      -5.136086     -3.823702      0.560265
  H      -4.665824     -4.294365     -0.216709
  H      -5.126751     -2.812567      0.388707
  H      -6.112969     -4.121818      0.548657
  N      -4.870624     -7.040049      6.622777
  N      -4.897182     -7.807590      5.831650
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.369722165994
  N      -2.623139     -3.488042      1.730258
  C      -2.276464     -4.165542      0.499633
  C      -2.350227     -5.669099      0.691582
  N      -3.350153     -6.038040      1.754188
  C      -4.373951     -6.934026      1.160725
  C      -5.502314     -7.084858      2.131639
  N      -5.917528     -5.755703      2.568087
  Mo     -4.413905     -4.185105      2.751089
  N      -2.950775     -4.760707      4.159717
  C      -1.949707     -5.720744      3.727834
  C      -2.647945     -6.740272      2.870144
  H      -1.503208     -6.227586      4.598431
  H      -1.124857     -5.236183      3.173326
  H      -3.390355     -7.267115      3.478308
  H      -1.949899     -7.483169      2.451229
  H      -6.338465     -7.608472      1.638789
  H      -5.196114     -7.727661      2.977176
  H      -4.731600     -6.469676      0.232169
  H      -3.916658     -7.904864      0.904892
  H      -1.270230     -3.895145      0.153778
  H      -2.935715     -3.818911     -0.311940
  H      -1.371171     -6.066604      0.989988
  H      -2.629203     -6.179090     -0.241184
  C      -1.607974     -2.770329      2.350736
  C      -0.238246     -3.076146      2.154157
  C       0.776035     -2.331754      2.746388
  C       0.467939     -1.251574      3.578489
  C      -0.864830     -0.930315      3.799009
  C      -1.907282     -1.660739      3.202722
  C      -3.304009     -1.375304      3.466205
  O      -4.168656     -2.333697      3.366605
  C      -3.849974     -0.098162      3.863559
  F      -5.146422     -0.219662      4.279345
  S      -3.177971      1.399085      3.816724
  C      -7.157796     -5.756081      3.177978
  C      -7.689511     -6.950030      3.737669
  C      -8.951097     -6.999319      4.304258
  C      -9.770181     -5.859945      4.324420
  C      -9.303278     -4.687325      3.762672
  C      -8.012966     -4.598268      3.189884
  C      -7.511902     -3.371895      2.629960
  O      -6.250012     -3.098629      2.653671
  C      -8.318108     -2.386715      1.926234
  F      -9.665481     -2.630850      1.958043
  S      -7.769645     -1.097294      1.067372
  C      -2.647329     -4.001883      5.261086
  C      -1.312340     -3.823372      5.704427
  C      -1.013889     -2.945240      6.732798
  C      -2.029751     -2.212709      7.368972
  C      -3.350391     -2.435448      7.019444
  C      -3.694854     -3.366837      6.016278
  C      -5.042653     -3.821526      5.782970
  O      -5.386893     -4.402614      4.691456
  C      -6.077372     -3.815074      6.826759
  F      -7.276428     -4.212946      6.311535
  S      -5.988916     -3.503507      8.430348
  H       0.043385     -3.927620      1.534671
  H       1.816353     -2.610128      2.566498
  H       1.258138     -0.672254      4.056786
  H      -1.125630     -0.096936      4.447428
  H      -7.076813     -7.847811      3.774859
  H      -9.295945     -7.932091      4.754717
  H     -10.753698     -5.889512      4.793892
  H      -9.920826     -3.793859      3.803444
  H      -0.499099     -4.306620      5.165773
  H       0.029522     -2.788076      7.012161
  H      -1.784489     -1.480087      8.138454
  H      -4.144853     -1.887675      7.520088
  N      -5.147450     -3.797181      0.562260
  H      -4.693088     -4.264957     -0.226187
  H      -5.127877     -2.784328      0.402592
  H      -6.128465     -4.081522      0.558350
  N      -4.851727     -7.024877      6.636329
  N      -4.891650     -7.781987      5.835797
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.370210736738
  N      -2.621663     -3.489788      1.728895
  C      -2.275035     -4.167701      0.499381
  C      -2.342606     -5.670571      0.697439
  N      -3.349688     -6.037949      1.752772
  C      -4.373038     -6.926465      1.148810
  C      -5.504085     -7.081305      2.115296
  N      -5.912379     -5.755373      2.567227
  Mo     -4.410277     -4.183854      2.749075
  N      -2.958900     -4.758854      4.159570
  C      -1.960904     -5.726760      3.735121
  C      -2.658693     -6.743660      2.872809
  H      -1.522515     -6.234013      4.609401
  H      -1.129808     -5.247276      3.185536
  H      -3.407017     -7.266269      3.477592
  H      -1.961488     -7.489778      2.458196
  H      -6.342642     -7.593853      1.614672
  H      -5.203546     -7.736570      2.953336
  H      -4.726251     -6.452998      0.223212
  H      -3.918530     -7.896793      0.886232
  H      -1.272461     -3.890890      0.147483
  H      -2.941688     -3.832516     -0.310877
  H      -1.363553     -6.064764      1.000781
  H      -2.616039     -6.184477     -0.234905
  C      -1.605299     -2.774265      2.350293
  C      -0.236667     -3.080295      2.147934
  C       0.779507     -2.339632      2.741528
  C       0.473974     -1.264003      3.580399
  C      -0.857718     -0.941790      3.805169
  C      -1.902355     -1.667173      3.205930
  C      -3.297584     -1.377917      3.469564
  O      -4.170319     -2.327498      3.357233
  C      -3.835944     -0.099476      3.875854
  F      -5.134446     -0.216246      4.286305
  S      -3.155956      1.394241      3.842183
  C      -7.152309     -5.760875      3.180771
  C      -7.676983     -6.957193      3.741180
  C      -8.937474     -7.012106      4.310311
  C      -9.761560     -5.876894      4.331148
  C      -9.301385     -4.702179      3.766993
  C      -8.012817     -4.608124      3.192836
  C      -7.514646     -3.379211      2.632297
  O      -6.256263     -3.097146      2.674473
  C      -8.321201     -2.407269      1.911182
  F      -9.667928     -2.655018      1.942539
  S      -7.775275     -1.121446      1.044373
  C      -2.655012     -4.000992      5.263014
  C      -1.320125     -3.827443      5.707425
  C      -1.018471     -2.944211      6.730561
  C      -2.031672     -2.202343      7.359850
  C      -3.353097     -2.423571      7.012021
  C      -3.700591     -3.360389      6.015011
  C      -5.049977     -3.813399      5.784241
  O      -5.394219     -4.399037      4.696054
  C      -6.084064     -3.799372      6.828313
  F      -7.284237     -4.197511      6.315451
  S      -5.994147     -3.483267      8.431123
  H       0.042487     -3.928710      1.523121
  H       1.819252     -2.617792      2.558067
  H       1.265876     -0.689018      4.061155
  H      -1.115553     -0.113001      4.460540
  H      -7.058968     -7.851428      3.776414
  H      -9.277683     -7.946016      4.761954
  H     -10.743849     -5.910844      4.802925
  H      -9.922833     -3.811466      3.807535
  H      -0.508152     -4.316822      5.172384
  H       0.025444     -2.789543      7.009337
  H      -1.783886     -1.463300      8.122279
  H      -4.145642     -1.869641      7.508923
  N      -5.157328     -3.769446      0.562271
  H      -4.716153     -4.234534     -0.234193
  H      -5.127620     -2.755366      0.412438
  H      -6.142284     -4.040093      0.564492
  N      -4.836052     -7.005389      6.649480
  N      -4.887967     -7.752298      5.840204
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.370671659355
  N      -2.624289     -3.491900      1.725343
  C      -2.277639     -4.170329      0.496448
  C      -2.335405     -5.670676      0.701076
  N      -3.348731     -6.037143      1.750154
  C      -4.371279     -6.919634      1.137604
  C      -5.504355     -7.078117      2.100777
  N      -5.906709     -5.754997      2.566312
  Mo     -4.411099     -4.180981      2.745007
  N      -2.966553     -4.755628      4.159297
  C      -1.970632     -5.728662      3.740107
  C      -2.667558     -6.744261      2.874238
  H      -1.538064     -6.235529      4.617393
  H      -1.134712     -5.253029      3.194220
  H      -3.421636     -7.262206      3.475917
  H      -1.970683     -7.493417      2.464558
  H      -6.345033     -7.581475      1.594356
  H      -5.207411     -7.743248      2.932165
  H      -4.720993     -6.439602      0.214053
  H      -3.919184     -7.889712      0.869803
  H      -1.278545     -3.886307      0.140969
  H      -2.949876     -3.848045     -0.313304
  H      -1.354791     -6.055824      1.011205
  H      -2.600496     -6.190816     -0.230203
  C      -1.605888     -2.780023      2.348386
  C      -0.238212     -3.090111      2.144292
  C       0.780338     -2.356594      2.742532
  C       0.478508     -1.285137      3.588147
  C      -0.851644     -0.958988      3.814301
  C      -1.899035     -1.676090      3.209013
  C      -3.292083     -1.379188      3.471039
  O      -4.174929     -2.317794      3.347935
  C      -3.819660     -0.097242      3.883292
  F      -5.118804     -0.205541      4.293856
  S      -3.127964      1.391162      3.857832
  C      -7.147169     -5.765933      3.183112
  C      -7.664087     -6.963997      3.746052
  C      -8.925153     -7.025645      4.313892
  C      -9.757049     -5.896484      4.328765
  C      -9.303584     -4.720084      3.761716
  C      -8.014323     -4.619526      3.191904
  C      -7.519365     -3.386826      2.634367
  O      -6.263627     -3.097995      2.694369
  C      -8.326651     -2.422616      1.905909
  F      -9.672048     -2.680789      1.931102
  S      -7.786828     -1.131944      1.041884
  C      -2.661225     -3.996995      5.262725
  C      -1.325783     -3.824583      5.705402
  C      -1.021225     -2.937824      6.724612
  C      -2.032573     -2.191573      7.351756
  C      -3.354731     -2.413346      7.007111
  C      -3.704803     -3.353172      6.013893
  C      -5.055451     -3.805192      5.785893
  O      -5.400254     -4.392743      4.700377
  C      -6.088522     -3.784552      6.831313
  F      -7.289999     -4.182054      6.321703
  S      -5.994564     -3.465801      8.433207
  H       0.039193     -3.936507      1.516222
  H       1.819067     -2.637882      2.558159
  H       1.272578     -0.717330      4.073871
  H      -1.105916     -0.135075      4.476992
  H      -7.039514     -7.853527      3.783274
  H      -9.260464     -7.960180      4.767885
  H     -10.740240     -5.935978      4.798257
  H      -9.931281     -3.833305      3.796438
  H      -0.514846     -4.317339      5.171873
  H       0.023303     -2.784035      7.001500
  H      -1.782641     -1.448508      8.109494
  H      -4.146062     -1.857329      7.503775
  N      -5.167011     -3.745251      0.565160
  H      -4.740173     -4.207393     -0.241922
  H      -5.129347     -2.730428      0.421940
  H      -6.155641     -4.002956      0.574342
  N      -4.812241     -6.977520      6.666391
  N      -4.874682     -7.712933      5.847108
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.371108104083
  N      -2.628410     -3.494731      1.720950
  C      -2.281188     -4.173256      0.492118
  C      -2.326056     -5.675354      0.705460
  N      -3.345743     -6.038700      1.747511
  C      -4.368471     -6.914208      1.126848
  C      -5.504951     -7.073710      2.085893
  N      -5.899043     -5.752378      2.565787
  Mo     -4.413389     -4.178167      2.740542
  N      -2.975841     -4.753233      4.159764
  C      -1.980495     -5.729699      3.744957
  C      -2.674515     -6.745456      2.876033
  H      -1.553481     -6.236223      4.625118
  H      -1.140524     -5.256223      3.203293
  H      -3.432548     -7.260542      3.475580
  H      -1.976444     -7.496766      2.472252
  H      -6.348716     -7.565963      1.574003
  H      -5.212354     -7.748846      2.910440
  H      -4.712439     -6.428582      0.204017
  H      -3.920158     -7.885329      0.856082
  H      -1.286477     -3.881087      0.131548
  H      -2.961556     -3.864204     -0.316333
  H      -1.342956     -6.046946      1.024268
  H      -2.580436     -6.205269     -0.223212
  C      -1.608016     -2.785690      2.344596
  C      -0.240960     -3.098439      2.137428
  C       0.780236     -2.370928      2.738174
  C       0.482540     -1.303014      3.590055
  C      -0.845986     -0.974180      3.818842
  C      -1.896581     -1.684270      3.209546
  C      -3.286974     -1.380521      3.472778
  O      -4.179263     -2.308585      3.340785
  C      -3.804753     -0.095889      3.892457
  F      -5.104412     -0.197242      4.303009
  S      -3.104413      1.388436      3.871745
  C      -7.140887     -5.768769      3.184820
  C      -7.649113     -6.968193      3.751362
  C      -8.910672     -7.037095      4.317851
  C      -9.750916     -5.914390      4.326062
  C      -9.304645     -4.736399      3.755696
  C      -8.014830     -4.628940      3.189311
  C      -7.523165     -3.391874      2.635286
  O      -6.269514     -3.098294      2.712287
  C      -8.328790     -2.433037      1.900498
  F      -9.672633     -2.704333      1.909615
  S      -7.792990     -1.131225      1.050512
  C      -2.669263     -3.994565      5.263798
  C      -1.333456     -3.824645      5.705803
  C      -1.025891     -2.935420      6.722078
  C      -2.034901     -2.184129      7.346826
  C      -3.357799     -2.404899      7.004165
  C      -3.710547     -3.347262      6.014488
  C      -5.062959     -3.796902      5.788077
  O      -5.407820     -4.385282      4.704698
  C      -6.095940     -3.771486      6.834240
  F      -7.299171     -4.162217      6.324552
  S      -5.998510     -3.456092      8.436394
  H       0.035545     -3.942890      1.506582
  H       1.817795     -2.654989      2.551525
  H       1.278888     -0.741374      4.079233
  H      -1.096895     -0.155046      4.488529
  H      -7.017738     -7.852762      3.792008
  H      -9.240131     -7.972017      4.775285
  H     -10.735007     -5.959630      4.793189
  H      -9.938727     -3.853943      3.784883
  H      -0.523432     -4.320580      5.173862
  H       0.019271     -2.783596      6.997601
  H      -1.782442     -1.437755      8.100400
  H      -4.147904     -1.846122      7.499728
  N      -5.178552     -3.720892      0.567464
  H      -4.763047     -4.179374     -0.244476
  H      -5.133601     -2.705488      0.429630
  H      -6.170295     -3.966775      0.582485
  N      -4.786888     -6.956359      6.689944
  N      -4.857632     -7.680004      5.861318
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.371520484409
  N      -2.634245     -3.497574      1.717181
  C      -2.287044     -4.177067      0.488891
  C      -2.316002     -5.676992      0.711449
  N      -3.343622     -6.038034      1.746103
  C      -4.365859     -6.907337      1.117024
  C      -5.505024     -7.069881      2.072480
  N      -5.892881     -5.750347      2.564558
  Mo     -4.418251     -4.176553      2.734636
  N      -2.984295     -4.753184      4.162412
  C      -1.990529     -5.732364      3.751392
  C      -2.682882     -6.746106      2.879444
  H      -1.569451     -6.240425      4.633654
  H      -1.146230     -5.261730      3.214078
  H      -3.447447     -7.257005      3.473976
  H      -1.984276     -7.500477      2.482225
  H      -6.351131     -7.553780      1.557054
  H      -5.214332     -7.752437      2.891390
  H      -4.704739     -6.415868      0.195259
  H      -3.919290     -7.878438      0.843033
  H      -1.295442     -3.876562      0.126613
  H      -2.972842     -3.881743     -0.318869
  H      -1.331645     -6.031709      1.044419
  H      -2.554722     -6.217577     -0.215106
  C      -1.611212     -2.791712      2.339873
  C      -0.244870     -3.105649      2.127658
  C       0.779242     -2.383119      2.729292
  C       0.486149     -1.318991      3.587901
  C      -0.840948     -0.988519      3.820601
  C      -1.894615     -1.692463      3.208771
  C      -3.282975     -1.381768      3.472754
  O      -4.183068     -2.300772      3.334308
  C      -3.791968     -0.094372      3.897232
  F      -5.091312     -0.188819      4.310261
  S      -3.082895      1.385850      3.878596
  C      -7.135591     -5.771819      3.185977
  C      -7.635149     -6.971441      3.758329
  C      -8.897285     -7.046530      4.323092
  C      -9.745870     -5.930063      4.322425
  C      -9.306405     -4.751416      3.747778
  C      -8.015541     -4.637825      3.184998
  C      -7.525961     -3.397584      2.635138
  O      -6.272593     -3.102343      2.726842
  C      -8.327610     -2.438977      1.899166
  F      -9.670185     -2.721595      1.889650
  S      -7.793977     -1.122682      1.070140
  C      -2.676640     -3.993741      5.265360
  C      -1.340758     -3.825831      5.708298
  C      -1.031944     -2.934427      6.722189
  C      -2.039522     -2.178904      7.344265
  C      -3.362749     -2.399102      7.002747
  C      -3.716635     -3.343497      6.015556
  C      -5.069364     -3.792791      5.790183
  O      -5.413989     -4.382196      4.709313
  C      -6.103458     -3.763142      6.837289
  F      -7.307996     -4.145277      6.325956
  S      -6.003249     -3.450650      8.439205
  H       0.030539     -3.947281      1.492560
  H       1.815572     -2.668769      2.538301
  H       1.284927     -0.762323      4.078773
  H      -1.088936     -0.173373      4.496258
  H      -6.997571     -7.851333      3.804847
  H      -9.220679     -7.981007      4.785662
  H     -10.731178     -5.980270      4.786525
  H      -9.946640     -3.873211      3.770606
  H      -0.531130     -4.324276      5.178175
  H       0.013483     -2.783796      6.997378
  H      -1.785347     -1.429853      8.094512
  H      -4.152292     -1.838246      7.496917
  N      -5.185082     -3.701646      0.573824
  H      -4.783755     -4.155715     -0.250124
  H      -5.134512     -2.685725      0.440266
  H      -6.179865     -3.935802      0.594360
  N      -4.758258     -6.932719      6.704817
  N      -4.836128     -7.639532      5.861846
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.371919378692
  N      -2.641139     -3.499959      1.713111
  C      -2.295341     -4.180708      0.484548
  C      -2.305057     -5.681336      0.719053
  N      -3.340035     -6.039272      1.745854
  C      -4.362767     -6.901638      1.108713
  C      -5.505571     -7.065480      2.059782
  N      -5.885582     -5.747911      2.566589
  Mo     -4.422959     -4.176339      2.730808
  N      -2.991755     -4.752038      4.164562
  C      -1.997988     -5.732486      3.756158
  C      -2.687653     -6.747107      2.883484
  H      -1.580394     -6.241283      4.639802
  H      -1.151573     -5.262732      3.221438
  H      -3.455377     -7.257210      3.474801
  H      -1.986898     -7.502818      2.492256
  H      -6.354989     -7.538399      1.540284
  H      -5.218323     -7.757157      2.872021
  H      -4.694375     -6.403814      0.187607
  H      -3.918705     -7.873373      0.832661
  H      -1.309590     -3.870605      0.114405
  H      -2.991825     -3.898494     -0.319228
  H      -1.319996     -6.016223      1.069035
  H      -2.525619     -6.235513     -0.203939
  C      -1.615197     -2.797479      2.334369
  C      -0.249772     -3.113743      2.118120
  C       0.777768     -2.396976      2.720424
  C       0.490119     -1.335380      3.584491
  C      -0.835373     -1.002439      3.820963
  C      -1.892845     -1.700624      3.208380
  C      -3.279119     -1.384596      3.475516
  O      -4.184495     -2.296988      3.331866
  C      -3.782189     -0.096486      3.907570
  F      -5.081906     -0.187431      4.319447
  S      -3.068208      1.381274      3.892887
  C      -7.130753     -5.774042      3.186907
  C      -7.624758     -6.974101      3.761265
  C      -8.889635     -7.055125      4.319632
  C      -9.745358     -5.944132      4.308797
  C      -9.309406     -4.764457      3.733264
  C      -8.015426     -4.644847      3.179129
  C      -7.526905     -3.401093      2.635178
  O      -6.273717     -3.104264      2.741067
  C      -8.324924     -2.440834      1.900702
  F      -9.665505     -2.735958      1.870622
  S      -7.793306     -1.110618      1.092330
  C      -2.682572     -3.990515      5.265544
  C      -1.346273     -3.822383      5.707429
  C      -1.036179     -2.927929      6.718413
  C      -2.042327     -2.170053      7.339606
  C      -3.366100     -2.390993      7.000472
  C      -3.720877     -3.337542      6.015958
  C      -5.073832     -3.787837      5.793993
  O      -5.419809     -4.380772      4.716944
  C      -6.106686     -3.752643      6.844005
  F      -7.313686     -4.127371      6.334299
  S      -5.999164     -3.442897      8.445442
  H       0.023362     -3.953768      1.479949
  H       1.812586     -2.685639      2.525828
  H       1.291586     -0.783623      4.076458
  H      -1.080330     -0.190310      4.501345
  H      -6.982858     -7.850611      3.814224
  H      -9.209318     -7.989861      4.784158
  H     -10.733796     -5.999091      4.765705
  H      -9.955279     -3.890044      3.748169
  H      -0.537031     -4.322688      5.178494
  H       0.009635     -2.777506      6.992330
  H      -1.786509     -1.418959      8.087203
  H      -4.155431     -1.829247      7.494194
  N      -5.196161     -3.683969      0.581725
  H      -4.804935     -4.133257     -0.247478
  H      -5.140862     -2.667455      0.453259
  H      -6.192965     -3.909772      0.607281
  N      -4.728262     -6.925876      6.732321
  N      -4.811478     -7.615395      5.875937
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.372318307162
  N      -2.646527     -3.501246      1.708784
  C      -2.302713     -4.185964      0.481148
  C      -2.292468     -5.684207      0.730735
  N      -3.337327     -6.039686      1.747592
  C      -4.359690     -6.894653      1.100315
  C      -5.506681     -7.060722      2.045818
  N      -5.880178     -5.745931      2.567121
  Mo     -4.427229     -4.177755      2.726286
  N      -2.998900     -4.752205      4.167555
  C      -2.006595     -5.735739      3.763548
  C      -2.695283     -6.749623      2.889904
  H      -1.593928     -6.246067      4.648792
  H      -1.156862     -5.268741      3.231720
  H      -3.468457     -7.257148      3.476049
  H      -1.993822     -7.508098      2.504893
  H      -6.358648     -7.523071      1.521497
  H      -5.223981     -7.761310      2.851941
  H      -4.682753     -6.388792      0.180485
  H      -3.917196     -7.866306      0.821569
  H      -1.323251     -3.866403      0.102122
  H      -3.009591     -3.917900     -0.318300
  H      -1.309254     -5.997576      1.103709
  H      -2.489799     -6.253961     -0.188095
  C      -1.617760     -2.801191      2.327591
  C      -0.253252     -3.118306      2.106592
  C       0.777271     -2.404587      2.707267
  C       0.494378     -1.344304      3.574679
  C      -0.829972     -1.010221      3.815692
  C      -1.890530     -1.705565      3.205281
  C      -3.275624     -1.387443      3.476347
  O      -4.182750     -2.297059      3.329193
  C      -3.776058     -0.100272      3.915506
  F      -5.075263     -0.191112      4.328117
  S      -3.058991      1.375951      3.908117
  C      -7.126851     -5.776252      3.186761
  C      -7.615630     -6.976541      3.763236
  C      -8.881942     -7.061873      4.318308
  C      -9.742542     -5.954699      4.301175
  C      -9.309809     -4.774113      3.724831
  C      -8.014321     -4.650094      3.175083
  C      -7.525592     -3.404390      2.635819
  O      -6.271745     -3.107232      2.752363
  C      -8.319052     -2.440902      1.903431
  F      -9.658514     -2.742292      1.857477
  S      -7.786888     -1.098853      1.114235
  C      -2.688940     -3.989301      5.266663
  C      -1.352808     -3.823214      5.710416
  C      -1.042428     -2.925887      6.718761
  C      -2.047261     -2.163360      7.336204
  C      -3.371306     -2.383657      6.997624
  C      -3.726403     -3.333570      6.016511
  C      -5.078822     -3.786025      5.797183
  O      -5.425790     -4.384443      4.724765
  C      -6.111487     -3.747705      6.849723
  F      -7.320940     -4.110968      6.338637
  S      -5.999285     -3.444336      8.451401
  H       0.016946     -3.957231      1.465764
  H       1.810869     -2.694868      2.508625
  H       1.298156     -0.794915      4.065452
  H      -1.072729     -0.199470      4.498565
  H      -6.970613     -7.850648      3.820720
  H      -9.198020     -7.996828      4.784760
  H     -10.732664     -6.012948      4.754080
  H      -9.959421     -3.902391      3.735713
  H      -0.543825     -4.326634      5.184016
  H       0.003433     -2.776408      6.993129
  H      -1.790118     -1.409581      8.080621
  H      -4.160176     -1.818713      7.488356
  N      -5.204000     -3.669560      0.588148
  H      -4.822050     -4.114522     -0.248015
  H      -5.144036     -2.652464      0.465403
  H      -6.202595     -3.887821      0.617123
  N      -4.701751     -6.919561      6.749631
  N      -4.789345     -7.588750      5.877673
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.372725652716
  N      -2.651008     -3.500621      1.703611
  C      -2.309362     -4.192184      0.478239
  C      -2.278388     -5.685622      0.746006
  N      -3.334601     -6.040275      1.751152
  C      -4.355608     -6.887653      1.092064
  C      -5.507907     -7.056166      2.030385
  N      -5.876353     -5.745382      2.566921
  Mo     -4.430944     -4.180039      2.722611
  N      -3.005072     -4.751371      4.170354
  C      -2.014775     -5.739395      3.771963
  C      -2.703358     -6.753206      2.897790
  H      -1.606559     -6.250201      4.659082
  H      -1.161809     -5.276279      3.241909
  H      -3.482240     -7.258048      3.478463
  H      -2.001828     -7.514627      2.518266
  H      -6.361455     -7.507594      1.499319
  H      -5.231940     -7.766469      2.830316
  H      -4.668651     -6.373007      0.173631
  H      -3.914299     -7.858960      0.810558
  H      -1.337829     -3.862663      0.086718
  H      -3.027690     -3.939362     -0.315698
  H      -1.298770     -5.975232      1.145635
  H      -2.448032     -6.273222     -0.167351
  C      -1.619445     -2.803659      2.320259
  C      -0.256355     -3.121753      2.092969
  C       0.777597     -2.411541      2.691776
  C       0.500024     -1.353169      3.563123
  C      -0.823024     -1.017555      3.810038
  C      -1.887138     -1.709667      3.202650
  C      -3.271381     -1.391186      3.478537
  O      -4.177877     -2.300628      3.328340
  C      -3.771196     -0.106278      3.925218
  F      -5.070124     -0.199081      4.337233
  S      -3.052800      1.369279      3.926934
  C      -7.124607     -5.779462      3.184709
  C      -7.610391     -6.980906      3.759653
  C      -8.878217     -7.069725      4.311486
  C      -9.741230     -5.964636      4.291918
  C      -9.309765     -4.782318      3.717859
  C      -8.013035     -4.654649      3.172085
  C      -7.523013     -3.407021      2.638904
  O      -6.268364     -3.109560      2.762757
  C      -8.313573     -2.438449      1.912033
  F      -9.652303     -2.742806      1.856035
  S      -7.781132     -1.086334      1.138980
  C      -2.694371     -3.986303      5.266985
  C      -1.358328     -3.819935      5.711553
  C      -1.048516     -2.919045      6.716863
  C      -2.053028     -2.153922      7.331580
  C      -3.377166     -2.375574      6.994296
  C      -3.731621     -3.328714      6.016019
  C      -5.082871     -3.785105      5.800621
  O      -5.432011     -4.391038      4.734039
  C      -6.114149     -3.741175      6.856515
  F      -7.326652     -4.095359      6.347001
  S      -5.995025     -3.442189      8.457825
  H       0.008765     -3.959242      1.448188
  H       1.809905     -2.703207      2.488438
  H       1.306494     -0.806156      4.052080
  H      -1.062836     -0.207853      4.495228
  H      -6.963789     -7.853865      3.818462
  H      -9.192479     -8.005867      4.776705
  H     -10.732827     -6.025400      4.741314
  H      -9.961540     -3.912157      3.727651
  H      -0.549361     -4.325795      5.187435
  H      -0.002750     -2.768925      6.991370
  H      -1.795563     -1.397522      8.073226
  H      -4.166099     -1.808901      7.483072
  N      -5.211668     -3.658090      0.592764
  H      -4.834783     -4.100237     -0.247640
  H      -5.147247     -2.640541      0.476405
  H      -6.211329     -3.871897      0.623358
  N      -4.681407     -6.920069      6.770517
  N      -4.771898     -7.567468      5.882633
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.373112733650
  N      -2.653255     -3.498305      1.696873
  C      -2.313897     -4.200139      0.475510
  C      -2.263407     -5.686287      0.763716
  N      -3.332135     -6.040684      1.755966
  C      -4.350385     -6.880371      1.083432
  C      -5.508993     -7.051928      2.013113
  N      -5.874080     -5.746274      2.564580
  Mo     -4.433018     -4.181588      2.719382
  N      -3.011215     -4.749648      4.172900
  C      -2.024221     -5.744560      3.782622
  C      -2.713505     -6.757575      2.907045
  H      -1.621808     -6.254540      4.672816
  H      -1.166658     -5.287526      3.254526
  H      -3.499737     -7.257546      3.481702
  H      -2.013430     -7.523068      2.532725
  H      -6.362631     -7.492846      1.473193
  H      -5.241537     -7.772524      2.806732
  H      -4.653171     -6.357107      0.166438
  H      -3.910009     -7.851078      0.798773
  H      -1.351572     -3.861126      0.068967
  H      -3.043662     -3.964320     -0.312687
  H      -1.288990     -5.952253      1.191419
  H      -2.403717     -6.293016     -0.142471
  C      -1.619233     -2.804082      2.311770
  C      -0.257451     -3.123120      2.078233
  C       0.779492     -2.415010      2.674326
  C       0.506471     -1.357750      3.548044
  C      -0.815310     -1.020902      3.801146
  C      -1.882634     -1.711127      3.197962
  C      -3.266095     -1.394041      3.479377
  O      -4.171075     -2.304420      3.326767
  C      -3.765440     -0.111952      3.933892
  F      -5.064153     -0.207025      4.345464
  S      -3.045468      1.362843      3.946434
  C      -7.123160     -5.783657      3.181342
  C      -7.607264     -6.987268      3.752242
  C      -8.875616     -7.078772      4.303169
  C      -9.738913     -5.974239      4.286250
  C      -9.308033     -4.789435      3.716417
  C      -8.011269     -4.658964      3.172006
  C      -7.519622     -3.409444      2.645029
  O      -6.264814     -3.111227      2.773454
  C      -8.309240     -2.436762      1.923480
  F      -9.647506     -2.741842      1.863270
  S      -7.777395     -1.077531      1.161174
  C      -2.700126     -3.983526      5.268328
  C      -1.364351     -3.818141      5.714320
  C      -1.054868     -2.914301      6.716956
  C      -2.059123     -2.145619      7.327918
  C      -3.383268     -2.367873      6.991283
  C      -3.737492     -3.324640      6.016210
  C      -5.087875     -3.784493      5.804333
  O      -5.438905     -4.398118      4.743753
  C      -6.117850     -3.736246      6.863231
  F      -7.333589     -4.079402      6.354350
  S      -5.993333     -3.445436      8.465065
  H       0.002014     -3.959896      1.430563
  H       1.810811     -2.707316      2.466838
  H       1.315398     -0.811984      4.034344
  H      -1.051825     -0.211586      4.487941
  H      -6.959748     -7.859737      3.808206
  H      -9.189215     -8.016807      4.764980
  H     -10.730886     -6.036843      4.734614
  H      -9.960569     -3.919855      3.728880
  H      -0.555652     -4.327020      5.192612
  H      -0.009262     -2.763993      6.992023
  H      -1.801511     -1.386172      8.066416
  H      -4.171701     -1.798321      7.477471
  N      -5.218857     -3.646568      0.594324
  H      -4.843823     -4.088140     -0.247618
  H      -5.148732     -2.628862      0.484635
  H      -6.219270     -3.857204      0.625165
  N      -4.667403     -6.918660      6.789011
  N      -4.760207     -7.543447      5.885268
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.373443195094
  N      -2.654660     -3.495364      1.688408
  C      -2.316655     -4.209137      0.472574
  C      -2.248017     -5.687160      0.781224
  N      -3.329388     -6.040700      1.760453
  C      -4.343856     -6.872542      1.073722
  C      -5.509648     -7.047794      1.993734
  N      -5.872023     -5.747845      2.559486
  Mo     -4.434022     -4.181002      2.716252
  N      -3.017862     -4.746528      4.174701
  C      -2.034958     -5.749803      3.794471
  C      -2.724742     -6.761391      2.916352
  H      -1.640042     -6.257753      4.689013
  H      -1.171366     -5.300143      3.269558
  H      -3.519064     -7.254599      3.485603
  H      -2.027091     -7.531670      2.547266
  H      -6.362126     -7.478435      1.443413
  H      -5.251364     -7.779251      2.780399
  H      -4.637177     -6.341834      0.157875
  H      -3.904546     -7.842690      0.785614
  H      -1.363796     -3.861410      0.050733
  H      -3.057203     -3.992073     -0.310402
  H      -1.279802     -5.931224      1.235761
  H      -2.360352     -6.312690     -0.116366
  C      -1.618232     -2.804890      2.302610
  C      -0.257788     -3.125153      2.061849
  C       0.782317     -2.420210      2.656111
  C       0.513986     -1.365407      3.533937
  C      -0.806163     -1.026988      3.793692
  C      -1.877119     -1.713637      3.193044
  C      -3.259345     -1.396192      3.479471
  O      -4.165090     -2.305170      3.324216
  C      -3.756089     -0.115673      3.940886
  F      -5.054607     -0.210960      4.353133
  S      -3.033460      1.357879      3.962281
  C      -7.121330     -5.788843      3.176515
  C      -7.603787     -6.995704      3.741761
  C      -8.871637     -7.090528      4.293693
  C      -9.734894     -5.986304      4.283232
  C      -9.305178     -4.798158      3.718951
  C      -8.009442     -4.664540      3.173644
  C      -7.517231     -3.411982      2.653618
  O      -6.263219     -3.112694      2.785726
  C      -8.307813     -2.436506      1.936964
  F      -9.645325     -2.743470      1.873921
  S      -7.778884     -1.070066      1.184869
  C      -2.706993     -3.979316      5.269835
  C      -1.371404     -3.813356      5.716033
  C      -1.062222     -2.907242      6.716600
  C      -2.066954     -2.137373      7.325711
  C      -3.390926     -2.361215      6.989948
  C      -3.744750     -3.320002      6.016514
  C      -5.094673     -3.782707      5.808008
  O      -5.446708     -4.402591      4.752875
  C      -6.123330     -3.728185      6.869303
  F      -7.342121     -4.061861      6.361998
  S      -5.993194     -3.444591      8.471540
  H      -0.003761     -3.960240      1.410211
  H       1.812616     -2.712840      2.443975
  H       1.325630     -0.821998      4.018422
  H      -1.038077     -0.218991      4.483519
  H      -6.954794     -7.867382      3.791817
  H      -9.184731     -8.031044      4.750790
  H     -10.726322     -6.051318      4.732490
  H      -9.958179     -3.929037      3.736775
  H      -0.562763     -4.324065      5.195981
  H      -0.016785     -2.756166      6.991846
  H      -1.809855     -1.375890      8.062275
  H      -4.179228     -1.790855      7.475606
  N      -5.226325     -3.632662      0.594890
  H      -4.851715     -4.075302     -0.246364
  H      -5.149039     -2.615146      0.491373
  H      -6.227454     -3.839915      0.625646
  N      -4.655439     -6.914700      6.808934
  N      -4.750395     -7.516016      5.889425
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.373718352527
  N      -2.655714     -3.492890      1.678444
  C      -2.318498     -4.219260      0.469165
  C      -2.232579     -5.689480      0.798327
  N      -3.326135     -6.040462      1.765120
  C      -4.336348     -6.864071      1.064087
  C      -5.510067     -7.043379      1.973518
  N      -5.869648     -5.748979      2.552641
  Mo     -4.434078     -4.178672      2.713189
  N      -3.024828     -4.743046      4.176424
  C      -2.046418     -5.755198      3.807500
  C      -2.736422     -6.764586      2.926177
  H      -1.661101     -6.260963      4.707309
  H      -1.175374     -5.313330      3.287890
  H      -3.539108     -7.249274      3.490908
  H      -2.041990     -7.540414      2.562759
  H      -6.360611     -7.463791      1.412129
  H      -5.260866     -7.785867      2.752679
  H      -4.620896     -6.326677      0.149215
  H      -3.898200     -7.833685      0.772243
  H      -1.374764     -3.864283      0.032747
  H      -3.069087     -4.023097     -0.309333
  H      -1.269937     -5.912371      1.275254
  H      -2.319620     -6.332982     -0.089492
  C      -1.616689     -2.806314      2.292053
  C      -0.257143     -3.127495      2.044843
  C       0.785619     -2.425101      2.637436
  C       0.521304     -1.372326      3.518868
  C      -0.797292     -1.032778      3.784297
  C      -1.871374     -1.716556      3.185781
  C      -3.251948     -1.397188      3.476775
  O      -4.160681     -2.302772      3.320101
  C      -3.743849     -0.116810      3.943805
  F      -5.042626     -0.209521      4.356646
  S      -3.017124      1.354779      3.970836
  C      -7.118726     -5.793881      3.171043
  C      -7.599603     -7.004342      3.730337
  C      -8.866510     -7.102947      4.283771
  C      -9.730215     -5.999250      4.280719
  C      -9.301974     -4.807539      3.722478
  C      -8.007429     -4.670544      3.175965
  C      -7.515540     -3.414175      2.663619
  O      -6.262630     -3.114871      2.798999
  C      -8.308187     -2.435774      1.953118
  F      -9.644712     -2.746312      1.887282
  S      -7.783683     -1.061957      1.211597
  C      -2.714973     -3.975311      5.272382
  C      -1.379622     -3.809151      5.718690
  C      -1.070280     -2.901735      6.717973
  C      -2.075373     -2.130871      7.325590
  C      -3.399177     -2.356025      6.990530
  C      -3.753019     -3.316459      6.018584
  C      -5.103101     -3.781279      5.812777
  O      -5.454695     -4.405135      4.761785
  C      -6.131161     -3.722864      6.875922
  F      -7.352669     -4.043545      6.367664
  S      -5.996980     -3.451064      8.479529
  H      -0.006441     -3.960769      1.389967
  H       1.815045     -2.717652      2.420962
  H       1.335316     -0.830941      4.001715
  H      -1.024700     -0.226027      4.477042
  H      -6.948781     -7.874965      3.773746
  H      -9.179203     -8.046044      4.735829
  H     -10.720932     -6.067329      4.731098
  H      -9.955597     -3.938958      3.745887
  H      -0.571006     -4.321022      5.199669
  H      -0.024909     -2.750066      6.993058
  H      -1.818634     -1.367735      8.060544
  H      -4.187207     -1.784940      7.475810
  N      -5.233836     -3.616440      0.596129
  H      -4.859931     -4.061053     -0.244265
  H      -5.148052     -2.599399      0.497690
  H      -6.235975     -3.818659      0.626809
  N      -4.641874     -6.909102      6.831472
  N      -4.738910     -7.485267      5.896086
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.373957687593
  N      -2.658247     -3.490478      1.666556
  C      -2.320902     -4.229118      0.464608
  C      -2.217497     -5.692290      0.814395
  N      -3.322239     -6.039541      1.769446
  C      -4.328042     -6.855197      1.054904
  C      -5.509912     -7.038356      1.953375
  N      -5.867252     -5.748789      2.543924
  Mo     -4.434350     -4.175049      2.709192
  N      -3.031561     -4.738364      4.176960
  C      -2.057015     -5.758685      3.819393
  C      -2.747064     -6.766248      2.935549
  H      -1.682149     -6.262458      4.724670
  H      -1.178251     -5.324116      3.306320
  H      -3.557539     -7.241808      3.496948
  H      -2.056044     -7.547868      2.578224
  H      -6.358047     -7.449368      1.381407
  H      -5.268924     -7.790803      2.725470
  H      -4.604233     -6.311800      0.140788
  H      -3.890790     -7.824291      0.759703
  H      -1.385473     -3.868385      0.014996
  H      -3.080498     -4.055856     -0.310270
  H      -1.259388     -5.892411      1.309804
  H      -2.280987     -6.352925     -0.062905
  C      -1.616015     -2.809310      2.280204
  C      -0.257420     -3.132464      2.028004
  C       0.788112     -2.434736      2.621232
  C       0.528167     -1.385008      3.507802
  C      -0.788872     -1.043328      3.777311
  C      -1.866014     -1.721964      3.178072
  C      -3.244791     -1.397923      3.471933
  O      -4.158229     -2.298617      3.314531
  C      -3.730783     -0.116102      3.941614
  F      -5.029689     -0.204484      4.356157
  S      -2.999247      1.353167      3.971316
  C      -7.115649     -5.798292      3.164347
  C      -7.594040     -7.012397      3.718467
  C      -8.859301     -7.115490      4.274440
  C      -9.724316     -6.012804      4.279656
  C      -9.298638     -4.817500      3.727065
  C      -8.005809     -4.676575      3.177697
  C      -7.515150     -3.415772      2.673599
  O      -6.262803     -3.118251      2.810544
  C      -8.309274     -2.432675      1.970888
  F      -9.645053     -2.746330      1.900640
  S      -7.788329     -1.049930      1.244617
  C      -2.723710     -3.969319      5.273577
  C      -1.388574     -3.800449      5.718969
  C      -1.079887     -2.892404      6.717934
  C      -2.086284     -2.124072      7.326727
  C      -3.409739     -2.352593      6.992936
  C      -3.762453     -3.312848      6.020425
  C      -5.112432     -3.780939      5.817461
  O      -5.462987     -4.407187      4.769632
  C      -6.139701     -3.718995      6.882727
  F      -7.363668     -4.027207      6.373776
  S      -5.999986     -3.459509      8.487491
  H      -0.008608     -3.963055      1.369175
  H       1.816464     -2.728283      2.401016
  H       1.344596     -0.847546      3.990985
  H      -1.011796     -0.238732      4.473945
  H      -6.941119     -7.881758      3.755369
  H      -9.170645     -8.061142      4.722104
  H     -10.713787     -6.084643      4.732171
  H      -9.952943     -3.949693      3.757129
  H      -0.579285     -4.311224      5.199872
  H      -0.034618     -2.738715      6.992223
  H      -1.830717     -1.360760      8.061874
  H      -4.198617     -1.784066      7.480097
  N      -5.241147     -3.599609      0.597613
  H      -4.868179     -4.046172     -0.241969
  H      -5.146511     -2.583247      0.502686
  H      -6.244509     -3.795680      0.627387
  N      -4.625724     -6.905217      6.857254
  N      -4.723864     -7.454185      5.905764
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.374173221458
  N      -2.661716     -3.488972      1.654325
  C      -2.323881     -4.239219      0.460165
  C      -2.202955     -5.696115      0.830820
  N      -3.317462     -6.039069      1.775117
  C      -4.319405     -6.847219      1.048299
  C      -5.509087     -7.033205      1.936130
  N      -5.864938     -5.747486      2.535952
  Mo     -4.433736     -4.171587      2.706122
  N      -3.037269     -4.734306      4.178110
  C      -2.065920     -5.762070      3.831811
  C      -2.755949     -6.767915      2.945945
  H      -1.702611     -6.264628      4.742521
  H      -1.179171     -5.334669      3.326501
  H      -3.573701     -7.234329      3.504507
  H      -2.068225     -7.555320      2.595108
  H      -6.354810     -7.435812      1.354739
  H      -5.275452     -7.794081      2.702126
  H      -4.587427     -6.298066      0.134969
  H      -3.882939     -7.815864      0.750266
  H      -1.395948     -3.873901     -0.001293
  H      -3.091745     -4.090117     -0.311602
  H      -1.248795     -5.872055      1.341947
  H      -2.244763     -6.372541     -0.035816
  C      -1.615983     -2.812167      2.266735
  C      -0.258231     -3.135626      2.009310
  C       0.789711     -2.440772      2.601830
  C       0.533814     -1.393302      3.492504
  C      -0.782058     -1.050680      3.765871
  C      -1.861500     -1.726384      3.167334
  C      -3.238327     -1.398065      3.464803
  O      -4.156481     -2.294477      3.308946
  C      -3.718108     -0.114289      3.935678
  F      -5.017596     -0.197055      4.350596
  S      -2.981418      1.352402      3.964730
  C      -7.112919     -5.801470      3.157656
  C      -7.590057     -7.018696      3.706544
  C      -8.854698     -7.125840      4.262753
  C      -9.721381     -6.024277      4.273721
  C      -9.297018     -4.825834      3.727118
  C      -8.004500     -4.681211      3.178111
  C      -7.514536     -3.416242      2.683172
  O      -6.262087     -3.122623      2.821358
  C      -8.309449     -2.425990      1.991191
  F      -9.644971     -2.741393      1.918113
  S      -7.790324     -1.036088      1.278834
  C      -2.732062     -3.964710      5.276153
  C      -1.397332     -3.794128      5.721436
  C      -1.089305     -2.886340      6.720980
  C      -2.096672     -2.120106      7.330634
  C      -3.419845     -2.351439      6.997609
  C      -3.771364     -3.311420      6.024490
  C      -5.121363     -3.782831      5.823909
  O      -5.470593     -4.410177      4.778198
  C      -6.147767     -3.721093      6.891708
  F      -7.374255     -4.013385      6.380492
  S      -6.002439     -3.479693      8.498385
  H      -0.009714     -3.963139      1.346598
  H       1.817042     -2.734524      2.377175
  H       1.352334     -0.858425      3.974995
  H      -1.001662     -0.247758      4.465536
  H      -6.936067     -7.887454      3.738796
  H      -9.165432     -8.073841      4.705875
  H     -10.710689     -6.099919      4.725949
  H      -9.952083     -3.958653      3.761345
  H      -0.587304     -4.303262      5.201795
  H      -0.044098     -2.730984      6.994537
  H      -1.842014     -1.356814      8.066109
  H      -4.209636     -1.785317      7.486138
  N      -5.247069     -3.583441      0.600963
  H      -4.876030     -4.031366     -0.238653
  H      -5.143206     -2.567871      0.508373
  H      -6.251949     -3.771911      0.629045
  N      -4.607410     -6.905737      6.887593
  N      -4.705966     -7.425875      5.920101
74
Coordinates from ORCA-job /scratch/magstr/orcajob__5670650-Y8X4/orca E -7355.374366504679
  N      -2.666964     -3.487103      1.640652
  C      -2.328513     -4.248453      0.454199
  C      -2.189482     -5.698795      0.846339
  N      -3.312236     -6.038381      1.780694
  C      -4.310809     -6.840526      1.043389
  C      -5.507334     -7.028114      1.921641
  N      -5.863424     -5.745198      2.527618
  Mo     -4.432919     -4.168495      2.702641
  N      -3.041877     -4.729399      4.177905
  C      -2.072912     -5.763923      3.842985
  C      -2.762945     -6.768745      2.955834
  H      -1.721416     -6.265527      4.758938
  H      -1.178411     -5.343856      3.345529
  H      -3.587604     -7.226474      3.511422
  H      -2.078074     -7.561611      2.611788
  H      -6.350609     -7.424424      1.332470
  H      -5.280049     -7.794963      2.683548
  H      -4.571038     -6.286488      0.130615
  H      -3.874618     -7.808824      0.743835
  H      -1.408012     -3.879124     -0.018826
  H      -3.104176     -4.124058     -0.314229
  H      -1.239817     -5.848330      1.373022
  H      -2.209715     -6.390013     -0.009469
  C      -1.617167     -2.815171      2.252119
  C      -0.260542     -3.139421      1.990085
  C       0.790128     -2.450024      2.584432
  C       0.538921     -1.406903      3.481595
  C      -0.775818     -1.062486      3.758269
  C      -1.857705     -1.732465      3.157753
  C      -3.232775     -1.399086      3.457951
  O      -4.155006     -2.291970      3.303639
  C      -3.707444     -0.113322      3.928494
  F      -5.006820     -0.191485      4.345226
  S      -2.965843      1.350866      3.957683
  C      -7.110877     -5.803880      3.150035
  C      -7.586462     -7.024064      3.693837
  C      -8.850261     -7.135299      4.250835
  C      -9.718433     -6.034799      4.268535
  C      -9.295673     -4.833218      3.727838
  C      -8.003905     -4.684703      3.177685
  C      -7.514347     -3.415789      2.691965
  O      -6.261140     -3.127257      2.829854
  C      -8.307853     -2.416780      2.010081
  F      -9.643931     -2.729965      1.933918
  S      -7.786809     -1.020029      1.314242
  C      -2.739902     -3.958118      5.276676
  C      -1.405592     -3.782830      5.720838
  C      -1.099543     -2.874926      6.721097
  C      -2.108951     -2.113783      7.333300
  C      -3.431625     -2.350204      7.001520
  C      -3.780419     -3.309392      6.026791
  C      -5.129728     -3.786284      5.829447
  O      -5.478268     -4.415258      4.786027
  C      -6.154277     -3.725187      6.900548
  F      -7.383582     -4.002990      6.388736
  S      -6.001196     -3.502067      8.508693
  H      -0.012500     -3.962537      1.321871
  H       1.816182     -2.744969      2.355515
  H       1.359703     -0.876851      3.965511
  H      -0.992434     -0.262617      4.462311
  H      -6.932103     -7.892756      3.721647
  H      -9.159643     -8.085744      4.689657
  H     -10.707107     -6.114185      4.721477
  H      -9.950928     -3.966558      3.767901
  H      -0.594177     -4.288884      5.200309
  H      -0.054571     -2.716343      6.993724
  H      -1.856273     -1.351275      8.070249
  H      -4.223438     -1.789086      7.492749
  N      -5.251917     -3.568607      0.604342
  H      -4.883161     -4.016871     -0.236018
  H      -5.138811     -2.553894      0.513760
  H      -6.258386     -3.749038      0.629430
  N      -4.588403     -6.910442      6.918154
  N      -4.686212     -7.400466      5.935071
