76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.204923075649
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  H      -5.660606     -3.234685      6.409718
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.252769874096
  N      -2.648399     -3.907051      2.743826
  C      -2.189973     -4.659639      1.589562
  C      -2.273829     -6.125813      1.981193
  N      -3.524705     -6.314149      2.755363
  C      -4.626381     -6.670605      1.831728
  C      -5.927939     -6.500784      2.605399
  N      -5.692864     -5.363022      3.461733
  Mo     -4.088874     -4.448934      3.941013
  N      -3.066163     -5.498608      5.163289
  C      -2.555545     -6.848387      4.920944
  C      -3.329244     -7.409916      3.738040
  H      -2.688917     -7.491653      5.797168
  H      -1.472941     -6.779452      4.726569
  H      -4.300879     -7.759978      4.099206
  H      -2.799434     -8.247908      3.269918
  H      -6.772220     -6.348285      1.924811
  H      -6.168191     -7.379681      3.224269
  H      -4.616210     -5.968351      0.991367
  H      -4.502994     -7.694039      1.458692
  H      -1.165383     -4.389757      1.310706
  H      -2.843912     -4.429183      0.732155
  H      -1.415916     -6.378373      2.611547
  H      -2.265843     -6.776435      1.099716
  C      -2.161796     -2.605985      2.851435
  C      -0.803024     -2.386404      3.032616
  C      -0.288530     -1.092197      3.082513
  C       1.118626     -0.833998      3.454685
  O       1.760027      0.133686      3.075949
  C       1.691043     -1.823401      4.452294
  O       1.051474     -2.649648      5.065747
  Cl      3.400987     -1.607321      4.722374
  C      -1.131778      0.004281      2.811784
  C      -2.480866     -0.185920      2.617967
  C      -3.033435     -1.483415      2.689788
  C      -4.428121     -1.745274      2.636377
  O      -4.970156     -2.828081      2.925343
  F      -5.259104     -0.718703      2.371014
  C      -6.740184     -4.608045      3.976407
  C      -6.853063     -4.578424      5.382083
  C      -7.863343     -3.842362      6.036119
  C      -8.084231     -3.770076      7.510951
  O      -9.189982     -3.477277      7.953567
  C      -6.975715     -4.020483      8.514992
  O      -5.781766     -4.078575      8.323753
  Cl     -7.593797     -4.195681     10.128840
  C      -8.800473     -3.162051      5.230433
  C      -8.698006     -3.176785      3.857041
  C      -7.661106     -3.865680      3.194613
  C      -7.583244     -3.668076      1.747580
  O      -8.373923     -3.146967      1.023434
  F      -6.402045     -4.123180      1.190002
  C      -2.587554     -4.964039      6.390650
  C      -1.611844     -3.965685      6.362782
  C      -1.130786     -3.397967      7.551153
  C      -0.279017     -2.180842      7.559558
  O       0.621048     -1.969978      8.350748
  C      -0.746547     -1.115888      6.589014
  O      -1.730931     -1.168575      5.889118
  Cl      0.222277      0.340672      6.649072
  C      -1.531586     -3.919478      8.783495
  C      -2.491038     -4.907311      8.831479
  C      -3.064870     -5.404387      7.656071
  C      -4.240218     -6.260800      7.726618
  O      -4.937325     -6.639744      6.832111
  F      -4.585396     -6.591774      9.001159
  H      -0.141893     -3.237691      3.129731
  H      -0.699841      0.996063      2.793046
  H      -3.138857      0.655002      2.442614
  H      -6.227487     -5.265874      5.941680
  H      -9.606610     -2.630280      5.718244
  H      -9.413385     -2.637243      3.249447
  H      -1.196586     -3.642991      5.414548
  H      -1.112640     -3.508345      9.692406
  H      -2.838698     -5.278848      9.786238
  N      -5.115463     -3.655585      5.579795
  H      -5.568972     -3.241879      6.390588
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.287300166462
  N      -2.641880     -3.898572      2.728475
  C      -2.185067     -4.665468      1.575985
  C      -2.269375     -6.129476      1.973384
  N      -3.524990     -6.320304      2.750191
  C      -4.633056     -6.676145      1.827188
  C      -5.934831     -6.502891      2.598115
  N      -5.714468     -5.358601      3.456916
  Mo     -4.094174     -4.442447      3.937118
  N      -3.060568     -5.501822      5.177321
  C      -2.551967     -6.852481      4.921740
  C      -3.327942     -7.412993      3.741465
  H      -2.686878     -7.497746      5.800154
  H      -1.466707     -6.791568      4.721891
  H      -4.302602     -7.759769      4.101729
  H      -2.798980     -8.254949      3.272162
  H      -6.777854     -6.350751      1.913289
  H      -6.175801     -7.383311      3.218494
  H      -4.620632     -5.974262      0.984323
  H      -4.508228     -7.702990      1.454540
  H      -1.157050     -4.397876      1.296187
  H      -2.837578     -4.440939      0.712799
  H      -1.412476     -6.380348      2.608643
  H      -2.260517     -6.787546      1.093197
  C      -2.155231     -2.591020      2.839057
  C      -0.793164     -2.379419      3.025171
  C      -0.266384     -1.087231      3.083896
  C       1.145266     -0.845539      3.460314
  O       1.795441      0.126503      3.082470
  C       1.716227     -1.847366      4.457325
  O       1.071886     -2.676161      5.071993
  Cl      3.440526     -1.643463      4.728072
  C      -1.104047      0.020333      2.816907
  C      -2.457351     -0.162023      2.622258
  C      -3.020230     -1.458833      2.685540
  C      -4.418258     -1.710468      2.634222
  O      -4.970436     -2.791031      2.917839
  F      -5.237512     -0.675376      2.365773
  C      -6.783543     -4.608306      3.963538
  C      -6.893670     -4.577805      5.379729
  C      -7.916074     -3.841673      6.030766
  C      -8.148981     -3.768888      7.494871
  O      -9.256725     -3.460323      7.939199
  C      -7.029903     -4.033456      8.496755
  O      -5.845063     -4.103034      8.277054
  Cl     -7.626361     -4.212787     10.134995
  C      -8.857349     -3.159873      5.216768
  C      -8.753760     -3.182010      3.848115
  C      -7.706010     -3.879914      3.182616
  C      -7.652838     -3.688895      1.728715
  O      -8.470918     -3.170864      1.022150
  F      -6.492575     -4.160232      1.130026
  C      -2.579440     -4.965555      6.407787
  C      -1.612280     -3.952383      6.370997
  C      -1.120059     -3.381670      7.556494
  C      -0.271929     -2.157308      7.567622
  O       0.636018     -1.962808      8.359297
  C      -0.736299     -1.062610      6.608184
  O      -1.719833     -1.099109      5.912129
  Cl      0.265890      0.386332      6.677588
  C      -1.498903     -3.911502      8.794757
  C      -2.447329     -4.915811      8.852130
  C      -3.034000     -5.421331      7.682427
  C      -4.191254     -6.310592      7.795037
  O      -4.912186     -6.725643      6.928235
  F      -4.468851     -6.654277      9.090169
  H      -0.137974     -3.240744      3.121510
  H      -0.664501      1.014942      2.805840
  H      -3.113241      0.688889      2.454044
  H      -6.276516     -5.274917      5.939704
  H      -9.670371     -2.625672      5.702096
  H      -9.474002     -2.645252      3.235084
  H      -1.209353     -3.618028      5.416032
  H      -1.069912     -3.496174      9.704059
  H      -2.776611     -5.297318      9.814745
  N      -5.074483     -3.652100      5.510614
  H      -5.438425     -3.186462      6.341260
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.315483651281
  N      -2.633312     -3.889629      2.713402
  C      -2.181753     -4.672425      1.565161
  C      -2.266177     -6.134248      1.970680
  N      -3.523616     -6.327530      2.751916
  C      -4.638780     -6.684069      1.833853
  C      -5.939397     -6.506249      2.604214
  N      -5.732954     -5.354197      3.462578
  Mo     -4.096000     -4.435099      3.937661
  N      -3.049225     -5.506320      5.196614
  C      -2.545671     -6.856856      4.929023
  C      -3.324022     -7.415301      3.751405
  H      -2.683078     -7.503176      5.808366
  H      -1.459155     -6.805095      4.724273
  H      -4.301496     -7.757618      4.110810
  H      -2.797180     -8.260953      3.282254
  H      -6.781603     -6.356775      1.916894
  H      -6.178987     -7.386108      3.227982
  H      -4.625859     -5.984602      0.987677
  H      -4.513400     -7.713688      1.463850
  H      -1.152081     -4.407641      1.282057
  H      -2.834287     -4.455331      0.698811
  H      -1.409834     -6.382736      2.609056
  H      -2.258380     -6.799530      1.093609
  C      -2.148884     -2.577097      2.823960
  C      -0.784762     -2.367563      3.011544
  C      -0.251827     -1.075686      3.075492
  C       1.161019     -0.843661      3.451779
  O       1.815098      0.131735      3.075102
  C       1.731878     -1.854130      4.443798
  O       1.086809     -2.685321      5.056892
  Cl      3.468279     -1.658016      4.713574
  C      -1.087386      0.037483      2.813184
  C      -2.442030     -0.142964      2.620496
  C      -3.010583     -1.439410      2.677254
  C      -4.411761     -1.681135      2.627453
  O      -4.974681     -2.755524      2.907777
  F      -5.218435     -0.637327      2.355025
  C      -6.816932     -4.607366      3.963815
  C      -6.913362     -4.574188      5.385132
  C      -7.938023     -3.841538      6.034589
  C      -8.169972     -3.773062      7.489766
  O      -9.272187     -3.462887      7.951181
  C      -7.028265     -4.050870      8.472053
  O      -5.855060     -4.115493      8.211108
  Cl     -7.587283     -4.246170     10.136030
  C      -8.890056     -3.160806      5.219541
  C      -8.793142     -3.187616      3.855096
  C      -7.738715     -3.891829      3.187489
  C      -7.698427     -3.705087      1.731264
  O      -8.529361     -3.186688      1.035618
  F      -6.543385     -4.174649      1.116486
  C      -2.573691     -4.968321      6.424264
  C      -1.612291     -3.948692      6.390898
  C      -1.130053     -3.374276      7.578238
  C      -0.282914     -2.148224      7.593899
  O       0.616825     -1.960021      8.398063
  C      -0.727378     -1.041976      6.623204
  O      -1.697270     -1.073907      5.914811
  Cl      0.301684      0.400919      6.705681
  C      -1.515024     -3.904502      8.817162
  C      -2.459549     -4.918383      8.868303
  C      -3.034959     -5.431135      7.692458
  C      -4.187131     -6.337284      7.797450
  O      -4.901107     -6.766290      6.927511
  F      -4.463602     -6.685591      9.097560
  H      -0.132748     -3.234056      3.106994
  H      -0.645466      1.033806      2.807174
  H      -3.097328      0.712910      2.458946
  H      -6.296740     -5.274322      5.943364
  H      -9.704657     -2.626789      5.707656
  H      -9.517207     -2.654135      3.240007
  H      -1.204287     -3.609231      5.437343
  H      -1.094075     -3.484353      9.731159
  H      -2.794032     -5.301916      9.830456
  N      -5.013140     -3.656236      5.426717
  H      -5.292683     -3.145462      6.265318
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.336169393657
  N      -2.626647     -3.878294      2.705159
  C      -2.180165     -4.676116      1.563709
  C      -2.267463     -6.136332      1.975072
  N      -3.525843     -6.332233      2.757563
  C      -4.646839     -6.686385      1.845491
  C      -5.946326     -6.501886      2.614641
  N      -5.753349     -5.343466      3.471782
  Mo     -4.100215     -4.424146      3.942264
  N      -3.042209     -5.508339      5.216825
  C      -2.543783     -6.856945      4.936453
  C      -3.325027     -7.414506      3.762361
  H      -2.681970     -7.504514      5.815560
  H      -1.457285     -6.813405      4.726529
  H      -4.304627     -7.752578      4.121121
  H      -2.800926     -8.263346      3.294098
  H      -6.786631     -6.354721      1.924150
  H      -6.186322     -7.379864      3.241476
  H      -4.631871     -5.989475      0.996671
  H      -4.523435     -7.717815      1.477675
  H      -1.148768     -4.415978      1.279209
  H      -2.830402     -4.464846      0.693917
  H      -1.413507     -6.383832      2.617469
  H      -2.259319     -6.806787      1.101011
  C      -2.141698     -2.565210      2.813282
  C      -0.777433     -2.357606      3.006438
  C      -0.239787     -1.066843      3.076338
  C       1.171143     -0.840846      3.459048
  O       1.828704      0.134054      3.085488
  C       1.736603     -1.852851      4.452652
  O       1.091350     -2.682022      5.064994
  Cl      3.480231     -1.658150      4.728786
  C      -1.071030      0.049392      2.813536
  C      -2.425182     -0.129277      2.618837
  C      -2.998743     -1.423900      2.669930
  C      -4.404048     -1.653303      2.619361
  O      -4.981042     -2.717274      2.896568
  F      -5.194762     -0.599040      2.337521
  C      -6.852390     -4.603215      3.964383
  C      -6.940720     -4.564283      5.385044
  C      -7.964872     -3.836906      6.026849
  C      -8.193728     -3.774200      7.478517
  O      -9.286222     -3.464024      7.957322
  C      -7.029658     -4.064455      8.436375
  O      -5.866516     -4.123890      8.138105
  Cl     -7.552431     -4.277892     10.119633
  C      -8.923873     -3.158670      5.212534
  C      -8.832727     -3.191693      3.849709
  C      -7.775697     -3.900099      3.186087
  C      -7.744440     -3.724533      1.727477
  O      -8.582262     -3.212843      1.036285
  F      -6.596969     -4.203456      1.107328
  C      -2.567893     -4.972418      6.440046
  C      -1.614518     -3.946768      6.404040
  C      -1.131437     -3.372010      7.589301
  C      -0.284749     -2.146485      7.599830
  O       0.617134     -1.960988      8.401652
  C      -0.726546     -1.036345      6.624426
  O      -1.695945     -1.065881      5.918971
  Cl      0.325587      0.400060      6.699835
  C      -1.510001     -3.905352      8.830328
  C      -2.447569     -4.927206      8.882358
  C      -3.021919     -5.444211      7.706018
  C      -4.162488     -6.368200      7.811687
  O      -4.873696     -6.810265      6.946778
  F      -4.421033     -6.728355      9.115305
  H      -0.129762     -3.227468      3.105514
  H      -0.627639      1.045619      2.813275
  H      -3.078512      0.729682      2.461459
  H      -6.324894     -5.262912      5.944824
  H      -9.738060     -2.625080      5.703069
  H      -9.558245     -2.663688      3.231002
  H      -1.211528     -3.601479      5.449496
  H      -1.089202     -3.483386      9.744131
  H      -2.776782     -5.314510      9.845345
  N      -4.951637     -3.651669      5.347418
  H      -5.174043     -3.111358      6.184545
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.349630304566
  N      -2.616231     -3.864439      2.695773
  C      -2.178355     -4.677066      1.561184
  C      -2.268216     -6.136012      1.976317
  N      -3.524010     -6.335788      2.761856
  C      -4.653905     -6.683837      1.860832
  C      -5.948624     -6.489891      2.634059
  N      -5.766013     -5.325738      3.489240
  Mo     -4.094880     -4.409996      3.948719
  N      -3.028890     -5.506479      5.232095
  C      -2.533831     -6.852294      4.939909
  C      -3.320219     -7.411324      3.771014
  H      -2.671058     -7.501480      5.818210
  H      -1.447922     -6.815711      4.725088
  H      -4.300946     -7.744476      4.131946
  H      -2.800877     -8.264555      3.304486
  H      -6.789237     -6.345860      1.943545
  H      -6.187781     -7.365149      3.265130
  H      -4.638306     -5.989668      1.009438
  H      -4.537640     -7.716770      1.493709
  H      -1.145856     -4.423225      1.272970
  H      -2.827135     -4.470220      0.689191
  H      -1.415609     -6.383021      2.620767
  H      -2.260276     -6.810201      1.104701
  C      -2.124943     -2.554672      2.794659
  C      -0.759857     -2.352190      2.987040
  C      -0.215097     -1.064663      3.060904
  C       1.196789     -0.848763      3.443043
  O       1.859511      0.121972      3.072375
  C       1.755785     -1.868449      4.431250
  O       1.108917     -2.695520      5.040643
  Cl      3.506750     -1.685525      4.705061
  C      -1.040263      0.055844      2.803360
  C      -2.395304     -0.117815      2.612684
  C      -2.975162     -1.409342      2.658330
  C      -4.385625     -1.624216      2.610591
  O      -4.978987     -2.675638      2.885888
  F      -5.157900     -0.558235      2.316021
  C      -6.883757     -4.600030      3.974829
  C      -6.972760     -4.556278      5.391978
  C      -8.000235     -3.841555      6.024289
  C      -8.223357     -3.795291      7.478089
  O      -9.306405     -3.493965      7.976360
  C      -7.033195     -4.096073      8.402856
  O      -5.878209     -4.137622      8.068458
  Cl     -7.513615     -4.341061     10.100400
  C      -8.964370     -3.168337      5.214300
  C      -8.874759     -3.204387      3.850433
  C      -7.814994     -3.908641      3.192240
  C      -7.790010     -3.740653      1.731913
  O      -8.630923     -3.234446      1.042821
  F      -6.642303     -4.216303      1.113271
  C      -2.560841     -4.972043      6.453705
  C      -1.619058     -3.936562      6.423626
  C      -1.147304     -3.360298      7.611645
  C      -0.303907     -2.133647      7.624262
  O       0.592363     -1.944558      8.430465
  C      -0.740264     -1.027235      6.638824
  O      -1.705072     -1.058727      5.927676
  Cl      0.327188      0.404585      6.707274
  C      -1.528597     -3.897992      8.850475
  C      -2.455781     -4.929301      8.895607
  C      -3.016272     -5.452008      7.714650
  C      -4.144479     -6.393305      7.807250
  O      -4.842736     -6.843855      6.938217
  F      -4.402718     -6.764224      9.109440
  H      -0.118173     -3.226188      3.088417
  H      -0.593594      1.050379      2.808567
  H      -3.045451      0.744965      2.463883
  H      -6.353874     -5.248626      5.955349
  H      -9.780000     -2.639412      5.707431
  H      -9.601456     -2.682684      3.228074
  H      -1.215819     -3.583582      5.471917
  H      -1.118266     -3.472611      9.767182
  H      -2.788233     -5.319422      9.856176
  N      -4.884337     -3.622574      5.298618
  H      -5.089727     -3.075532      6.136282
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.359649575747
  N      -2.607879     -3.848358      2.691872
  C      -2.175811     -4.674317      1.564792
  C      -2.269775     -6.133033      1.980030
  N      -3.523854     -6.338964      2.765363
  C      -4.662229     -6.677527      1.874918
  C      -5.951140     -6.474594      2.653493
  N      -5.777218     -5.306144      3.507639
  Mo     -4.089637     -4.397137      3.956036
  N      -3.021682     -5.505210      5.242622
  C      -2.529646     -6.848526      4.941307
  C      -3.320097     -7.409100      3.777480
  H      -2.664880     -7.499480      5.818613
  H      -1.444566     -6.817448      4.722487
  H      -4.302176     -7.736804      4.140051
  H      -2.805926     -8.267304      3.313812
  H      -6.792815     -6.333712      1.963861
  H      -6.189536     -7.347573      3.288064
  H      -4.645152     -5.985030      1.021910
  H      -4.556012     -7.711271      1.506215
  H      -1.141860     -4.426973      1.274919
  H      -2.821000     -4.470040      0.689527
  H      -1.419762     -6.380856      2.627634
  H      -2.259018     -6.808450      1.109202
  C      -2.109288     -2.541138      2.779362
  C      -0.744552     -2.337113      2.980874
  C      -0.200057     -1.048704      3.057814
  C       1.208549     -0.824731      3.451632
  O       1.869082      0.143425      3.076167
  C       1.764476     -1.824885      4.461362
  O       1.121095     -2.640769      5.084769
  Cl      3.515492     -1.622497      4.745398
  C      -1.022446      0.070161      2.791525
  C      -2.376448     -0.104630      2.597559
  C      -2.956055     -1.395169      2.641950
  C      -4.370330     -1.600856      2.593602
  O      -4.977172     -2.640119      2.870454
  F      -5.126516     -0.527640      2.277823
  C      -6.916223     -4.601984      3.985780
  C      -7.018854     -4.555754      5.398386
  C      -8.059918     -3.859758      6.018648
  C      -8.293795     -3.832531      7.475858
  O      -9.379479     -3.547367      7.972928
  C      -7.096934     -4.128531      8.394708
  O      -5.939668     -4.138849      8.061216
  Cl     -7.575691     -4.405335     10.090922
  C      -9.023816     -3.195525      5.207761
  C      -8.923635     -3.231129      3.842113
  C      -7.855875     -3.923397      3.194525
  C      -7.828120     -3.761524      1.732915
  O      -8.669908     -3.265847      1.038669
  F      -6.674659     -4.232094      1.124304
  C      -2.553850     -4.973879      6.462648
  C      -1.605935     -3.946154      6.428037
  C      -1.124149     -3.372256      7.612237
  C      -0.248862     -2.169026      7.611461
  O       0.653519     -1.993729      8.413415
  C      -0.648963     -1.070261      6.602574
  O      -1.614895     -1.083570      5.891953
  Cl      0.480127      0.318441      6.628824
  C      -1.513248     -3.898021      8.853876
  C      -2.449912     -4.920025      8.903735
  C      -3.011346     -5.447101      7.725102
  C      -4.141107     -6.386422      7.818301
  O      -4.838409     -6.839818      6.951661
  F      -4.396030     -6.756764      9.121971
  H      -0.105669     -3.211297      3.094651
  H      -0.577348      1.065010      2.801106
  H      -3.026433      0.758134      2.450274
  H      -6.394419     -5.237976      5.967415
  H      -9.847181     -2.675783      5.697484
  H      -9.649283     -2.717015      3.212655
  H      -1.201635     -3.602628      5.474051
  H      -1.098698     -3.472886      9.768382
  H      -2.787580     -5.300438      9.866113
  N      -4.834163     -3.572359      5.283295
  H      -5.058619     -3.041550      6.127186
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668063-HdzN/orca E -7996.367472100376
  N      -2.593521     -3.835083      2.678725
  C      -2.176260     -4.671439      1.554825
  C      -2.271825     -6.128465      1.970776
  N      -3.518119     -6.337565      2.763282
  C      -4.669053     -6.666010      1.889305
  C      -5.947774     -6.452592      2.679058
  N      -5.774912     -5.279984      3.530636
  Mo     -4.069449     -4.382066      3.960454
  N      -3.000771     -5.497092      5.245447
  C      -2.508841     -6.836935      4.936228
  C      -3.307687     -7.400821      3.778778
  H      -2.640504     -7.490040      5.812564
  H      -1.424869     -6.808666      4.713548
  H      -4.288681     -7.723864      4.148316
  H      -2.800226     -8.263948      3.316840
  H      -6.793560     -6.314230      1.994444
  H      -6.183798     -7.322591      3.318511
  H      -4.654246     -5.975782      1.034256
  H      -4.576508     -7.700619      1.519100
  H      -1.142584     -4.432115      1.256978
  H      -2.823307     -4.467276      0.680997
  H      -1.419979     -6.377335      2.615533
  H      -2.264496     -6.804871      1.100822
  C      -2.080201     -2.538113      2.752271
  C      -0.712495     -2.354047      2.938461
  C      -0.150383     -1.076934      3.021849
  C       1.267148     -0.888570      3.400331
  O       1.944152      0.070331      3.038547
  C       1.810217     -1.935436      4.368481
  O       1.156696     -2.762312      4.964675
  Cl      3.573027     -1.790404      4.628148
  C      -0.959316      0.055743      2.780718
  C      -2.318383     -0.100362      2.598555
  C      -2.913251     -1.383870      2.631432
  C      -4.334464     -1.569881      2.587980
  O      -4.961233     -2.594882      2.860857
  F      -5.067873     -0.480887      2.265168
  C      -6.929402     -4.597255      4.005804
  C      -7.039168     -4.551244      5.410899
  C      -8.086943     -3.872914      6.027021
  C      -8.301676     -3.871258      7.490416
  O      -9.376357     -3.602025      8.014478
  C      -7.072933     -4.176165      8.361083
  O      -5.926060     -4.167230      7.987438
  Cl     -7.493772     -4.499310     10.065774
  C      -9.055125     -3.215147      5.226383
  C      -8.952275     -3.248681      3.857138
  C      -7.882184     -3.927253      3.211801
  C      -7.858253     -3.765788      1.749405
  O      -8.702836     -3.277328      1.055161
  F      -6.700140     -4.225342      1.144835
  C      -2.547204     -4.961781      6.468878
  C      -1.629972     -3.904520      6.450662
  C      -1.181966     -3.322538      7.644625
  C      -0.346173     -2.091643      7.664051
  O       0.538499     -1.892358      8.479460
  C      -0.780110     -0.995270      6.668513
  O      -1.745688     -1.027228      5.955983
  Cl      0.293060      0.438176      6.731057
  C      -1.568482     -3.868946      8.877746
  C      -2.474498     -4.917284      8.911058
  C      -3.006401     -5.452507      7.723607
  C      -4.111176     -6.422091      7.793945
  O      -4.786439     -6.883707      6.915914
  F      -4.370537     -6.811230      9.091113
  H      -0.086053     -3.238025      3.043926
  H      -0.501945      1.044213      2.799325
  H      -2.958554      0.771850      2.469815
  H      -6.403791     -5.222623      5.980825
  H      -9.881343     -2.703810      5.719148
  H      -9.679980     -2.739671      3.226591
  H      -1.229099     -3.538615      5.503289
  H      -1.181084     -3.435118      9.799316
  H      -2.815595     -5.309472      9.866967
  N      -4.768781     -3.510154      5.283015
  H      -5.028741     -3.009208      6.135921
