82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5708.860609852698
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  N      -3.276154     -2.276415      6.459297
  H      -2.517861     -2.675219      6.995603
  H      -4.081149     -2.148762      7.057096
  H      -2.989931     -1.382643      6.083899
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5708.917565231857
  N      -2.600278     -3.531276      2.923463
  C      -1.874210     -4.299567      1.923834
  C      -2.074628     -5.793980      2.177722
  N      -3.473440     -6.056880      2.553247
  C      -4.334712     -6.097892      1.356458
  C      -5.764458     -5.717683      1.736621
  N      -5.733650     -4.599192      2.666349
  Mo     -4.114668     -4.462723      3.837612
  N      -3.864080     -5.879426      5.319991
  C      -3.156144     -7.038819      4.795987
  C      -3.595653     -7.287161      3.352791
  H      -3.379146     -7.950895      5.372845
  H      -2.058403     -6.892773      4.830567
  H      -4.654931     -7.562902      3.375044
  H      -3.017108     -8.111451      2.913962
  H      -6.323333     -5.456487      0.823053
  H      -6.275721     -6.590498      2.183429
  H      -3.958146     -5.346239      0.655263
  H      -4.304601     -7.083684      0.874517
  H      -0.794233     -4.085235      1.953440
  H      -2.226555     -4.033043      0.908076
  H      -1.438761     -6.084005      3.019748
  H      -1.778628     -6.380748      1.298387
  C      -5.684489     -0.294094      1.374749
  C      -4.266100     -0.853645      1.375334
  N      -3.977028     -1.584139      2.609670
  C      -2.592657     -2.103530      2.679971
  C      -1.820104     -1.306317      3.769824
  C      -0.317996     -1.280423      3.535578
  F       0.187470     -2.578651      3.584636
  C      -7.470473     -0.701710      4.636400
  C      -7.949916     -2.051845      4.112484
  N      -6.844733     -2.749233      3.482180
  C      -7.035906     -4.112678      3.032430
  C      -7.664653     -5.053418      4.129723
  C      -6.703601     -4.998177      5.286114
  F      -6.570342     -6.213384      5.952852
  C      -0.480689     -3.486235      7.554214
  C      -0.913769     -4.307857      6.332499
  N      -2.358416     -4.209876      6.045031
  C      -3.301901     -5.281915      6.497623
  C      -2.754679     -6.257295      7.555284
  C      -3.906413     -7.037122      8.178609
  F      -3.404992     -8.063921      8.953223
  H      -5.920056      0.113686      0.391905
  H      -5.777854      0.501746      2.117089
  H      -6.394652     -1.082055      1.626906
  H      -3.547922     -0.027283      1.286810
  H      -4.130511     -1.503100      0.489094
  H      -4.563558     -2.424305      2.622037
  H      -2.077220     -1.890868      1.722854
  H      -2.019049     -1.763914      4.737622
  H      -2.189790     -0.276454      3.775974
  H      -0.064491     -0.888084      2.543777
  H       0.206374     -0.716662      4.315659
  H      -7.083322     -0.092577      3.816913
  H      -6.669416     -0.848207      5.366223
  H      -8.294269     -0.173632      5.115413
  H      -8.747599     -1.900890      3.372534
  H      -8.390026     -2.612876      4.957793
  H      -6.057724     -2.781917      4.120788
  H      -7.720510     -4.106954      2.161888
  H      -8.681616     -4.739136      4.374371
  H      -7.711496     -6.075795      3.744552
  H      -5.709752     -4.792637      4.783066
  H      -6.954090     -4.258163      6.059404
  H      -0.761204     -2.437995      7.426624
  H       0.600440     -3.546941      7.669196
  H      -0.953273     -3.855257      8.465681
  H      -0.384540     -3.920679      5.455070
  H      -0.596829     -5.350369      6.472339
  H      -2.521274     -4.281121      5.023124
  H      -4.133725     -4.752768      7.009261
  H      -2.047180     -6.971521      7.125301
  H      -2.238593     -5.692161      8.336196
  H      -4.513828     -6.401537      8.835665
  H      -4.548951     -7.485517      7.410739
  N      -3.660824     -3.132214      5.434505
  N      -3.542300     -2.152584      6.445990
  H      -2.792738     -2.408635      7.084928
  H      -4.413143     -2.085394      6.975274
  H      -3.309592     -1.245831      6.032940
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5708.952734767883
  N      -2.608805     -3.535607      2.917412
  C      -1.889752     -4.307717      1.905980
  C      -2.077657     -5.799241      2.160911
  N      -3.477213     -6.074217      2.551520
  C      -4.357107     -6.116906      1.358970
  C      -5.781889     -5.747614      1.754880
  N      -5.749270     -4.623638      2.686745
  Mo     -4.118157     -4.476311      3.850605
  N      -3.831945     -5.910504      5.322913
  C      -3.118737     -7.068348      4.786046
  C      -3.580525     -7.314659      3.353341
  H      -3.329866     -7.986883      5.361229
  H      -2.020328     -6.919917      4.808848
  H      -4.640371     -7.598144      3.385987
  H      -3.002519     -8.134761      2.899893
  H      -6.349613     -5.487732      0.844795
  H      -6.287807     -6.623905      2.204725
  H      -3.990112     -5.360664      0.654285
  H      -4.322682     -7.103812      0.873680
  H      -0.808847     -4.091505      1.926871
  H      -2.250859     -4.039699      0.893129
  H      -1.431574     -6.090062      2.998591
  H      -1.787848     -6.386779      1.276886
  C      -5.630611     -0.185700      1.395859
  C      -4.225724     -0.781855      1.362408
  N      -3.946965     -1.526329      2.594036
  C      -2.576416     -2.095453      2.661065
  C      -1.770004     -1.316777      3.736612
  C      -0.268550     -1.325205      3.502713
  F       0.224953     -2.642688      3.560423
  C      -7.509459     -0.675681      4.573435
  C      -7.994486     -2.043338      4.095754
  N      -6.883480     -2.754630      3.483761
  C      -7.064821     -4.137152      3.057641
  C      -7.691136     -5.070599      4.164044
  C      -6.745839     -5.016754      5.336711
  F      -6.629469     -6.231645      6.014950
  C      -0.486116     -3.463331      7.599391
  C      -0.884258     -4.287166      6.370317
  N      -2.335780     -4.223537      6.067576
  C      -3.271472     -5.320636      6.511019
  C      -2.708567     -6.293291      7.558882
  C      -3.847135     -7.095811      8.175328
  F      -3.323393     -8.128049      8.952441
  H      -5.879114      0.241833      0.418504
  H      -5.698441      0.605281      2.153972
  H      -6.358428     -0.962850      1.652734
  H      -3.480175      0.022841      1.268578
  H      -4.122892     -1.426706      0.465807
  H      -4.572472     -2.338518      2.610340
  H      -2.061640     -1.906829      1.697416
  H      -1.977951     -1.764274      4.712808
  H      -2.113044     -0.273631      3.735800
  H      -0.009043     -0.939869      2.506053
  H       0.266773     -0.761523      4.279637
  H      -7.117907     -0.091091      3.729922
  H      -6.703644     -0.797979      5.309715
  H      -8.331854     -0.124010      5.040129
  H      -8.794750     -1.916451      3.350315
  H      -8.437445     -2.581557      4.958054
  H      -6.087892     -2.758199      4.130470
  H      -7.746239     -4.143653      2.185625
  H      -8.712214     -4.750170      4.398538
  H      -7.735316     -6.099848      3.786419
  H      -5.742640     -4.815794      4.840202
  H      -6.994327     -4.269502      6.103611
  H      -0.789230     -2.414917      7.474882
  H       0.599642     -3.496289      7.729858
  H      -0.960168     -3.848366      8.509639
  H      -0.357522     -3.883034      5.496299
  H      -0.550292     -5.327291      6.504242
  H      -2.476745     -4.288040      5.043440
  H      -4.110044     -4.806750      7.018969
  H      -1.986274     -6.995376      7.124097
  H      -2.199607     -5.723525      8.346171
  H      -4.467215     -6.470592      8.835086
  H      -4.483109     -7.548548      7.401199
  N      -3.725661     -3.125039      5.420090
  N      -3.680019     -2.121060      6.419734
  H      -2.923286     -2.335642      7.090934
  H      -4.568896     -2.075894      6.937725
  H      -3.471680     -1.201512      5.996709
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5708.981378080140
  N      -2.611135     -3.537231      2.911686
  C      -1.898781     -4.311125      1.890275
  C      -2.077374     -5.800085      2.145735
  N      -3.477486     -6.082160      2.548739
  C      -4.373208     -6.122590      1.361662
  C      -5.792984     -5.758145      1.771749
  N      -5.754641     -4.631050      2.705416
  Mo     -4.114565     -4.478569      3.860875
  N      -3.800841     -5.929242      5.320326
  C      -3.087466     -7.086870      4.774222
  C      -3.568027     -7.330427      3.350572
  H      -3.291281     -8.008744      5.348571
  H      -1.989088     -6.938815      4.788575
  H      -4.628162     -7.616817      3.390787
  H      -2.993795     -8.147272      2.883835
  H      -6.367915     -5.496830      0.865844
  H      -6.296910     -6.634977      2.224012
  H      -4.011709     -5.363728      0.655336
  H      -4.337385     -7.109318      0.873598
  H      -0.817892     -4.091920      1.903564
  H      -2.267839     -4.041690      0.880725
  H      -1.424370     -6.093484      2.978886
  H      -1.794461     -6.388385      1.258481
  C      -5.598385     -0.139933      1.405614
  C      -4.199826     -0.749817      1.354185
  N      -3.927052     -1.500132      2.586023
  C      -2.565003     -2.091705      2.647609
  C      -1.734661     -1.325601      3.709198
  C      -0.236128     -1.350501      3.471010
  F       0.255803     -2.678147      3.532159
  C      -7.533400     -0.654293      4.543450
  C      -8.015216     -2.031995      4.089718
  N      -6.896869     -2.749277      3.491699
  C      -7.076956     -4.141784      3.080770
  C      -7.705616     -5.064372      4.191669
  C      -6.775367     -5.013852      5.377959
  F      -6.676706     -6.227597      6.066407
  C      -0.491491     -3.458919      7.650266
  C      -0.854437     -4.282142      6.413288
  N      -2.305883     -4.237749      6.087785
  C      -3.240406     -5.348154      6.517821
  C      -2.670992     -6.320769      7.557066
  C      -3.802130     -7.137655      8.165430
  F      -3.265509     -8.174628      8.943366
  H      -5.856668      0.298669      0.432689
  H      -5.658950      0.645830      2.173091
  H      -6.332602     -0.914920      1.662786
  H      -3.440901      0.043663      1.257958
  H      -4.112490     -1.390542      0.451929
  H      -4.574605     -2.295600      2.606587
  H      -2.056235     -1.919560      1.677439
  H      -1.944877     -1.766765      4.691240
  H      -2.062038     -0.275302      3.705361
  H       0.023606     -0.968897      2.471371
  H       0.306409     -0.785757      4.243576
  H      -7.136181     -0.082138      3.691032
  H      -6.728588     -0.759614      5.287138
  H      -8.357460     -0.090971      4.999305
  H      -8.813551     -1.921256      3.337827
  H      -8.462763     -2.558433      4.958696
  H      -6.099224     -2.735155      4.143388
  H      -7.754384     -4.154767      2.206913
  H      -8.727929     -4.734652      4.416566
  H      -7.751964     -6.097918      3.820467
  H      -5.767375     -4.821601      4.893096
  H      -7.020229     -4.258897      6.138173
  H      -0.805970     -2.410926      7.525178
  H       0.594489     -3.473744      7.803696
  H      -0.975036     -3.853148      8.554714
  H      -0.321988     -3.868827      5.545880
  H      -0.511590     -5.321230      6.545901
  H      -2.424456     -4.293417      5.064351
  H      -4.085009     -4.842366      7.019789
  H      -1.939070     -7.014053      7.119376
  H      -2.167400     -5.750113      8.349504
  H      -4.431077     -6.521496      8.826940
  H      -4.433072     -7.592229      7.386979
  N      -3.788767     -3.119375      5.388689
  N      -3.816117     -2.105267      6.372822
  H      -3.063722     -2.281588      7.069833
  H      -4.719611     -2.079979      6.875159
  H      -3.632034     -1.177791      5.944936
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.007745578925
  N      -2.615076     -3.539135      2.905344
  C      -1.909220     -4.313257      1.875381
  C      -2.078159     -5.800164      2.131562
  N      -3.476900     -6.088276      2.546675
  C      -4.387315     -6.127815      1.367075
  C      -5.802153     -5.767466      1.791804
  N      -5.757102     -4.637592      2.725692
  Mo     -4.109636     -4.477826      3.870597
  N      -3.769256     -5.942090      5.315097
  C      -3.057242     -7.099248      4.762926
  C      -3.555235     -7.341989      3.348047
  H      -3.254010     -8.022396      5.338584
  H      -1.959253     -6.950887      4.768947
  H      -4.615058     -7.630740      3.396203
  H      -2.985473     -8.155691      2.869194
  H      -6.384915     -5.505491      0.890664
  H      -6.303508     -6.644005      2.247694
  H      -4.031919     -5.367364      0.658514
  H      -4.350792     -7.114283      0.877331
  H      -0.829013     -4.089410      1.881074
  H      -2.286582     -4.043009      0.869310
  H      -1.418674     -6.095157      2.959824
  H      -1.801880     -6.389201      1.241863
  C      -5.567783     -0.091524      1.419285
  C      -4.177361     -0.717632      1.353795
  N      -3.912070     -1.477806      2.583020
  C      -2.559420     -2.090685      2.636717
  C      -1.706871     -1.340292      3.687787
  C      -0.211832     -1.381893      3.442663
  F       0.273527     -2.717741      3.502618
  C      -7.552342     -0.637273      4.515281
  C      -8.029113     -2.023618      4.083617
  N      -6.904276     -2.746601      3.500459
  C      -7.083477     -4.146261      3.104932
  C      -7.714683     -5.057404      4.219784
  C      -6.797678     -5.007531      5.417379
  F      -6.715404     -6.218808      6.116198
  C      -0.502289     -3.453140      7.699323
  C      -0.827678     -4.278425      6.456161
  N      -2.274306     -4.247347      6.102904
  C      -3.208521     -5.366227      6.519255
  C      -2.635888     -6.339000      7.552171
  C      -3.760803     -7.167736      8.153684
  F      -3.214784     -8.206679      8.932030
  H      -5.830721      0.360252      0.452030
  H      -5.620740      0.686776      2.196726
  H      -6.310093     -0.862241      1.672437
  H      -3.405058      0.063813      1.259105
  H      -4.103796     -1.352218      0.445515
  H      -4.580069     -2.256197      2.605527
  H      -2.057484     -1.930850      1.660764
  H      -1.918026     -1.777599      4.673438
  H      -2.018699     -0.283981      3.685325
  H       0.047671     -1.002040      2.441467
  H       0.339754     -0.820171      4.211533
  H      -7.149403     -0.077438      3.655805
  H      -6.750353     -0.725861      5.266363
  H      -8.378454     -0.064595      4.958867
  H      -8.824090     -1.928264      3.325139
  H      -8.481476     -2.538323      4.957901
  H      -6.106488     -2.717412      4.154996
  H      -7.757303     -4.166300      2.229145
  H      -8.737556     -4.719862      4.435524
  H      -7.763433     -6.094452      3.855601
  H      -5.786458     -4.823571      4.945396
  H      -7.040038     -4.244670      6.170473
  H      -0.824991     -2.406960      7.568298
  H       0.581370     -3.452741      7.879994
  H      -0.999824     -3.852141      8.595715
  H      -0.284861     -3.860567      5.596574
  H      -0.477051     -5.315620      6.593581
  H      -2.372612     -4.295185      5.081293
  H      -4.060077     -4.866491      7.014347
  H      -1.896083     -7.024507      7.112985
  H      -2.137578     -5.767617      8.348425
  H      -4.397637     -6.559938      8.816062
  H      -4.387146     -7.624843      7.372422
  N      -3.851059     -3.123920      5.341351
  N      -3.943482     -2.110608      6.310983
  H      -3.196737     -2.254337      7.027626
  H      -4.857891     -2.103325      6.800455
  H      -3.783585     -1.178507      5.878680
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.031956976799
  N      -2.617542     -3.540799      2.898837
  C      -1.918146     -4.314540      1.861782
  C      -2.078844     -5.799968      2.119000
  N      -3.475452     -6.092338      2.544985
  C      -4.398948     -6.130987      1.373372
  C      -5.808740     -5.772683      1.812002
  N      -5.755482     -4.640597      2.745577
  Mo     -4.102722     -4.473165      3.879517
  N      -3.739043     -5.948871      5.307329
  C      -3.030229     -7.106176      4.752128
  C      -3.543881     -7.349663      3.345509
  H      -3.221310     -8.028710      5.330981
  H      -1.932535     -6.958118      4.750212
  H      -4.603321     -7.639538      3.401433
  H      -2.979521     -8.161081      2.855997
  H      -6.398927     -5.509880      0.915661
  H      -6.308289     -6.648022      2.271877
  H      -4.048833     -5.369895      0.662450
  H      -4.363124     -7.117140      0.882435
  H      -0.838991     -4.085657      1.860221
  H      -2.303576     -4.044143      0.859002
  H      -1.413747     -6.096233      2.942482
  H      -1.808954     -6.389941      1.227499
  C      -5.544430     -0.056714      1.428029
  C      -4.160227     -0.694083      1.356517
  N      -3.902929     -1.464331      2.582518
  C      -2.557397     -2.091330      2.628382
  C      -1.687700     -1.354711      3.672602
  C      -0.195610     -1.407543      3.420892
  F       0.285001     -2.747910      3.477842
  C      -7.568039     -0.623433      4.497974
  C      -8.036764     -2.016183      4.080183
  N      -6.905291     -2.742295      3.510909
  C      -7.083948     -4.146306      3.127751
  C      -7.719621     -5.045429      4.245593
  C      -6.815489     -4.995181      5.453701
  F      -6.750425     -6.203067      6.162683
  C      -0.512102     -3.452246      7.746818
  C      -0.800681     -4.280252      6.498646
  N      -2.239117     -4.254027      6.114692
  C      -3.176448     -5.375991      6.516895
  C      -2.605361     -6.351386      7.544677
  C      -3.726935     -7.187924      8.139776
  F      -3.176613     -8.228773      8.917511
  H      -5.807193      0.406888      0.465658
  H      -5.595360      0.713403      2.214393
  H      -6.293342     -0.824901      1.672693
  H      -3.378232      0.078592      1.267270
  H      -4.093487     -1.322100      0.443113
  H      -4.586427     -2.229104      2.604573
  H      -2.062718     -1.939483      1.647496
  H      -1.898547     -1.790008      4.660768
  H      -1.988038     -0.294322      3.673537
  H       0.063024     -1.027395      2.419212
  H       0.362822     -0.848837      4.187089
  H      -7.159004     -0.071329      3.636141
  H      -6.770864     -0.698358      5.257030
  H      -8.397707     -0.045996      4.930072
  H      -8.826798     -1.933291      3.314701
  H      -8.494530     -2.523114      4.956478
  H      -6.109464     -2.702376      4.167708
  H      -7.754048     -4.172552      2.249653
  H      -8.742534     -4.700350      4.451925
  H      -7.771599     -6.085283      3.888423
  H      -5.801165     -4.819653      4.995864
  H      -7.056482     -4.224389      6.199376
  H      -0.838549     -2.407852      7.606327
  H       0.567266     -3.441513      7.957325
  H      -1.027795     -3.852411      8.633172
  H      -0.243048     -3.861994      5.648252
  H      -0.445415     -5.315632      6.645057
  H      -2.319514     -4.294856      5.094368
  H      -4.034300     -4.879627      7.005278
  H      -1.860527     -7.031401      7.104368
  H      -2.110821     -5.781131      8.344288
  H      -4.369428     -6.586549      8.802782
  H      -4.350093     -7.645882      7.356215
  N      -3.907066     -3.137102      5.283928
  N      -4.056877     -2.127736      6.238848
  H      -3.315726     -2.243499      6.970950
  H      -4.979759     -2.135199      6.717568
  H      -3.919345     -1.195029      5.799557
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.052277903144
  N      -2.620267     -3.543020      2.890124
  C      -1.927706     -4.315815      1.847297
  C      -2.080516     -5.800580      2.107093
  N      -3.473806     -6.096404      2.543399
  C      -4.409079     -6.135245      1.380740
  C      -5.814030     -5.777900      1.833242
  N      -5.752056     -4.643629      2.765130
  Mo     -4.095227     -4.465756      3.887222
  N      -3.709784     -5.947898      5.298097
  C      -3.005484     -7.106443      4.742728
  C      -3.533504     -7.354600      3.343862
  H      -3.191544     -8.025851      5.327980
  H      -1.907948     -6.959036      4.732378
  H      -4.592296     -7.645069      3.408181
  H      -2.975129     -8.164851      2.845633
  H      -6.411948     -5.515081      0.941914
  H      -6.311493     -6.651368      2.298222
  H      -4.064181     -5.374654      0.666715
  H      -4.374831     -7.121305      0.889566
  H      -0.850032     -4.080862      1.838402
  H      -2.321422     -4.046774      0.847519
  H      -1.410029     -6.096756      2.925891
  H      -1.816728     -6.392212      1.214746
  C      -5.525368     -0.026540      1.431628
  C      -4.146178     -0.672668      1.363221
  N      -3.900403     -1.457260      2.583463
  C      -2.560289     -2.093602      2.622227
  C      -1.679218     -1.370304      3.664888
  C      -0.189251     -1.430234      3.408745
  F       0.286702     -2.772245      3.460693
  C      -7.588482     -0.613241      4.482010
  C      -8.044089     -2.012232      4.073866
  N      -6.904699     -2.738900      3.519742
  C      -7.081057     -4.146065      3.148701
  C      -7.722050     -5.032730      4.269227
  C      -6.831348     -4.979740      5.487899
  F      -6.783642     -6.183029      6.206906
  C      -0.514435     -3.454918      7.791102
  C      -0.770906     -4.285914      6.539252
  N      -2.198688     -4.257209      6.125720
  C      -3.143363     -5.376819      6.513563
  C      -2.579982     -6.360977      7.535007
  C      -3.703044     -7.200336      8.121849
  F      -3.155728     -8.246230      8.895558
  H      -5.780222      0.450746      0.474003
  H      -5.580010      0.732606      2.228013
  H      -6.281470     -0.793085      1.659338
  H      -3.356888      0.093794      1.286942
  H      -4.078229     -1.291629      0.444040
  H      -4.596064     -2.210863      2.599778
  H      -2.072133     -1.945124      1.637773
  H      -1.890703     -1.806047      4.653740
  H      -1.971001     -0.307265      3.671921
  H       0.069434     -1.047255      2.408192
  H       0.373373     -0.875420      4.174437
  H      -7.173440     -0.066089      3.620814
  H      -6.798334     -0.674215      5.250320
  H      -8.424198     -0.035529      4.901598
  H      -8.827426     -1.942222      3.300373
  H      -8.507474     -2.513621      4.950157
  H      -6.113063     -2.689292      4.178286
  H      -7.747101     -4.179542      2.267876
  H      -8.745115     -4.681906      4.465406
  H      -7.776564     -6.075004      3.919564
  H      -5.813371     -4.811996      5.047147
  H      -7.073795     -4.200867      6.225185
  H      -0.839960     -2.412031      7.639589
  H       0.559328     -3.439138      8.030695
  H      -1.049856     -3.853252      8.666528
  H      -0.196179     -3.870524      5.698585
  H      -0.414574     -5.319696      6.696377
  H      -2.263386     -4.292111      5.104753
  H      -4.005301     -4.881202      6.997451
  H      -1.834138     -7.038134      7.092119
  H      -2.086412     -5.796972      8.339173
  H      -4.347846     -6.603521      8.786574
  H      -4.325217     -7.654159      7.335116
  N      -3.955387     -3.152435      5.224003
  N      -4.141955     -2.147500      6.168240
  H      -3.402195     -2.246059      6.906284
  H      -5.068737     -2.163301      6.642865
  H      -4.022807     -1.216466      5.721735
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.067592106172
  N      -2.623740     -3.546009      2.877224
  C      -1.939168     -4.318064      1.829828
  C      -2.083719     -5.802424      2.095245
  N      -3.472171     -6.101215      2.542154
  C      -4.417990     -6.142860      1.389509
  C      -5.818489     -5.786728      1.855958
  N      -5.748707     -4.649490      2.783801
  Mo     -4.088340     -4.455514      3.893387
  N      -3.681762     -5.936686      5.289304
  C      -2.982829     -7.098338      4.736749
  C      -3.523765     -7.356642      3.345132
  H      -3.164239     -8.011532      5.332611
  H      -1.885410     -6.951850      4.717006
  H      -4.581552     -7.647683      3.419023
  H      -2.971449     -8.167297      2.841084
  H      -6.424920     -5.526004      0.969732
  H      -6.312418     -6.658071      2.327830
  H      -4.079150     -5.384171      0.670800
  H      -4.385595     -7.129540      0.899714
  H      -0.863260     -4.076376      1.812926
  H      -2.341752     -4.052391      0.832786
  H      -1.407306     -6.095850      2.909531
  H      -1.825655     -6.397193      1.203332
  C      -5.508706      0.004117      1.439077
  C      -4.133067     -0.647750      1.377777
  N      -3.900532     -1.454238      2.586865
  C      -2.564904     -2.097044      2.616671
  C      -1.674429     -1.387726      3.660712
  C      -0.186374     -1.454258      3.398890
  F       0.282552     -2.796755      3.443963
  C      -7.631827     -0.608020      4.456067
  C      -8.062492     -2.015939      4.055434
  N      -6.910005     -2.737904      3.521829
  C      -7.077705     -4.148714      3.165179
  C      -7.723695     -5.023045      4.288665
  C      -6.848528     -4.962797      5.519373
  F      -6.818038     -6.160419      6.248719
  C      -0.502077     -3.462946      7.832867
  C      -0.736267     -4.294840      6.577544
  N      -2.152721     -4.255647      6.139549
  C      -3.109992     -5.367652      6.511932
  C      -2.561419     -6.369575      7.523270
  C      -3.691998     -7.206766      8.097565
  F      -3.155889     -8.263540      8.861799
  H      -5.749806      0.500232      0.488206
  H      -5.571873      0.746774      2.249335
  H      -6.271939     -0.762479      1.639864
  H      -3.339198      0.115388      1.322667
  H      -4.057167     -1.252591      0.450313
  H      -4.606074     -2.198584      2.591784
  H      -2.083062     -1.948301      1.629383
  H      -1.886061     -1.825021      4.649045
  H      -1.957979     -0.322548      3.676575
  H       0.071570     -1.067260      2.399952
  H       0.380852     -0.904463      4.164459
  H      -7.210538     -0.062854      3.598084
  H      -6.853393     -0.649627      5.237377
  H      -8.479821     -0.037109      4.858556
  H      -8.835644     -1.963850      3.270771
  H      -8.532276     -2.514016      4.929662
  H      -6.125659     -2.675691      4.183413
  H      -7.738533     -4.192828      2.280734
  H      -8.748220     -4.670482      4.472602
  H      -7.777504     -6.067977      3.947870
  H      -5.824999     -4.801030      5.101207
  H      -7.098003     -4.175524      6.246153
  H      -0.821808     -2.420410      7.672073
  H       0.565939     -3.448824      8.097073
  H      -1.056271     -3.857819      8.697649
  H      -0.144269     -3.884048      5.746581
  H      -0.382986     -5.328117      6.743334
  H      -2.203367     -4.285377      5.116038
  H      -3.972797     -4.870631      6.995143
  H      -1.818932     -7.046066      7.074657
  H      -2.065383     -5.819627      8.334960
  H      -4.335405     -6.613181      8.766205
  H      -4.315442     -7.648723      7.305249
  N      -3.996054     -3.157371      5.171870
  N      -4.185053     -2.157570      6.117121
  H      -3.437454     -2.257569      6.846552
  H      -5.109040     -2.171929      6.599133
  H      -4.077827     -1.228141      5.666277
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.079044085478
  N      -2.632083     -3.548030      2.859340
  C      -1.954900     -4.319590      1.809254
  C      -2.089276     -5.803387      2.084140
  N      -3.471770     -6.106249      2.541737
  C      -4.426688     -6.154548      1.399194
  C      -5.823728     -5.802316      1.878780
  N      -5.748759     -4.661442      2.800654
  Mo     -4.085515     -4.443538      3.897140
  N      -3.656985     -5.915310      5.282370
  C      -2.962950     -7.081610      4.735475
  C      -3.514750     -7.355430      3.350873
  H      -3.139175     -7.985862      5.345668
  H      -1.865805     -6.935407      4.705361
  H      -4.570940     -7.648298      3.435273
  H      -2.967045     -8.167658      2.844662
  H      -6.439704     -5.546663      0.997654
  H      -6.311130     -6.672458      2.358900
  H      -4.095739     -5.398533      0.674335
  H      -4.394782     -7.142622      0.912355
  H      -0.881118     -4.069989      1.783737
  H      -2.366878     -4.060135      0.814478
  H      -1.406143     -6.090009      2.894598
  H      -1.835243     -6.402800      1.194196
  C      -5.492269      0.036841      1.437546
  C      -4.117666     -0.616164      1.391450
  N      -3.904754     -1.452187      2.584224
  C      -2.572765     -2.099331      2.608911
  C      -1.678077     -1.402312      3.658201
  C      -0.190441     -1.475814      3.396547
  F       0.270221     -2.818249      3.439817
  C      -7.686491     -0.611731      4.424861
  C      -8.088385     -2.028270      4.028526
  N      -6.920892     -2.743107      3.518915
  C      -7.077078     -4.157515      3.176846
  C      -7.727682     -5.021267      4.302600
  C      -6.870427     -4.949622      5.546386
  F      -6.856539     -6.141396      6.285930
  C      -0.471887     -3.481574      7.870796
  C      -0.699178     -4.308253      6.610203
  N      -2.105997     -4.249556      6.156502
  C      -3.079800     -5.349634      6.512856
  C      -2.550538     -6.376119      7.510286
  C      -3.692905     -7.207730      8.068477
  F      -3.173501     -8.279848      8.818929
  H      -5.710769      0.558075      0.495553
  H      -5.573471      0.756240      2.265952
  H      -6.261912     -0.732351      1.597277
  H      -3.322564      0.146950      1.369323
  H      -4.022748     -1.200809      0.453245
  H      -4.617987     -2.188938      2.569363
  H      -2.093457     -1.948725      1.620702
  H      -1.893716     -1.839410      4.645481
  H      -1.953690     -0.335245      3.681089
  H       0.070366     -1.086855      2.399414
  H       0.378216     -0.929298      4.163158
  H      -7.257042     -0.066282      3.572524
  H      -6.923626     -0.634200      5.221814
  H      -8.549502     -0.051003      4.807535
  H      -8.848480     -1.994655      3.230630
  H      -8.566442     -2.524650      4.898592
  H      -6.145763     -2.668019      4.185997
  H      -7.732134     -4.214115      2.288442
  H      -8.755157     -4.671540      4.473113
  H      -7.777332     -6.068937      3.970858
  H      -5.839270     -4.790232      5.156661
  H      -7.133785     -4.154240      6.260064
  H      -0.780049     -2.436918      7.707282
  H       0.591779     -3.478284      8.151157
  H      -1.041522     -3.873178      8.726424
  H      -0.092096     -3.902071      5.787863
  H      -0.353843     -5.343458      6.778213
  H      -2.144341     -4.273796      5.130107
  H      -3.940282     -4.850306      6.999448
  H      -1.814235     -7.052746      7.053046
  H      -2.049611     -5.846713      8.332186
  H      -4.332355     -6.616552      8.742733
  H      -4.318884     -7.631633      7.268517
  N      -4.031704     -3.142379      5.137060
  N      -4.183635     -2.150537      6.097265
  H      -3.417118     -2.273304      6.801521
  H      -5.096510     -2.152620      6.600545
  H      -4.080147     -1.221171      5.647197
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.088413414918
  N      -2.646645     -3.548162      2.839066
  C      -1.974476     -4.318235      1.787660
  C      -2.096090     -5.800861      2.073767
  N      -3.472185     -6.109965      2.541569
  C      -4.434904     -6.168141      1.408355
  C      -5.829697     -5.824046      1.899867
  N      -5.752779     -4.679581      2.815329
  Mo     -4.087870     -4.432585      3.898766
  N      -3.635684     -5.888626      5.277293
  C      -2.944528     -7.059777      4.737176
  C      -3.504978     -7.351348      3.359328
  H      -3.114381     -7.954392      5.362353
  H      -1.847927     -6.912368      4.696415
  H      -4.558934     -7.648178      3.454186
  H      -2.959259     -8.165164      2.853756
  H      -6.455837     -5.575761      1.023811
  H      -6.307383     -6.694804      2.388222
  H      -4.114175     -5.414255      0.676965
  H      -4.400873     -7.157899      0.924967
  H      -0.903049     -4.059633      1.753501
  H      -2.395843     -4.066827      0.794777
  H      -1.405596     -6.077325      2.881103
  H      -1.843824     -6.405243      1.186617
  C      -5.474715      0.076221      1.430549
  C      -4.101221     -0.578460      1.401331
  N      -3.911747     -1.446803      2.574692
  C      -2.583772     -2.099347      2.598061
  C      -1.687187     -1.411721      3.652197
  C      -0.199007     -1.494943      3.394946
  F       0.252191     -2.837978      3.443665
  C      -7.737750     -0.621492      4.388459
  C      -8.115112     -2.045381      3.997605
  N      -6.934310     -2.754646      3.512960
  C      -7.080143     -4.172720      3.185368
  C      -7.735040     -5.028581      4.312483
  C      -6.897326     -4.944052      5.569335
  F      -6.899349     -6.130749      6.318234
  C      -0.433667     -3.508756      7.905337
  C      -0.664698     -4.324129      6.637169
  N      -2.064156     -4.241362      6.174466
  C      -3.054748     -5.327772      6.515935
  C      -2.545145     -6.378239      7.500444
  C      -3.700249     -7.202679      8.042651
  F      -3.198515     -8.289350      8.780820
  H      -5.666485      0.625978      0.499597
  H      -5.575987      0.769354      2.278168
  H      -6.251360     -0.693980      1.543556
  H      -3.305964      0.184496      1.416849
  H      -3.983453     -1.140123      0.451845
  H      -4.632192     -2.175806      2.537158
  H      -2.103503     -1.948371      1.610089
  H      -1.909431     -1.844963      4.639181
  H      -1.954152     -0.342433      3.677630
  H       0.067267     -1.108502      2.398442
  H       0.369530     -0.948688      4.161841
  H      -7.299131     -0.077170      3.540920
  H      -6.990967     -0.627177      5.200538
  H      -8.614402     -0.069157      4.750743
  H      -8.861957     -2.028736      3.186930
  H      -8.602389     -2.538695      4.863901
  H      -6.168032     -2.666797      4.187206
  H      -7.729962     -4.241690      2.293532
  H      -8.766407     -4.684774      4.469879
  H      -7.778445     -6.078832      3.988707
  H      -5.857519     -4.783645      5.212266
  H      -7.179213     -4.141755      6.268627
  H      -0.727147     -2.459932      7.745764
  H       0.627128     -3.522527      8.194760
  H      -1.015624     -3.898804      8.753057
  H      -0.045197     -3.921080      5.822455
  H      -0.330419     -5.363308      6.801014
  H      -2.090818     -4.258982      5.146541
  H      -3.911445     -4.826552      7.007185
  H      -1.814671     -7.055118      7.035516
  H      -2.039844     -5.869873      8.333002
  H      -4.335703     -6.612179      8.721176
  H      -4.328244     -7.608567      7.235066
  N      -4.067188     -3.114788      5.118107
  N      -4.154884     -2.140676      6.103494
  H      -3.363156     -2.304335      6.770171
  H      -5.050281     -2.126851      6.636369
  H      -4.048746     -1.207470      5.663500
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.096564593574
  N      -2.664816     -3.545504      2.819478
  C      -1.995258     -4.313070      1.767054
  C      -2.102215     -5.793869      2.064243
  N      -3.472253     -6.110379      2.541558
  C      -4.441761     -6.179677      1.416355
  C      -5.834962     -5.847105      1.918731
  N      -5.758609     -4.699522      2.828588
  Mo     -4.093155     -4.423278      3.899591
  N      -3.616312     -5.860996      5.274145
  C      -2.926381     -7.036574      4.740060
  C      -3.493959     -7.344318      3.368615
  H      -3.089526     -7.922907      5.377825
  H      -1.830448     -6.887199      4.689290
  H      -4.545450     -7.646444      3.472946
  H      -2.947977     -8.159307      2.865129
  H      -6.471241     -5.606993      1.047718
  H      -6.300900     -6.720255      2.414195
  H      -4.132894     -5.426719      0.679017
  H      -4.403315     -7.170966      0.935912
  H      -0.926254     -4.045264      1.724120
  H      -2.425887     -4.070282      0.775974
  H      -1.404074     -6.058684      2.868873
  H      -1.850292     -6.402885      1.179969
  C      -5.458991      0.118869      1.426359
  C      -4.086728     -0.537929      1.408397
  N      -3.918532     -1.436628      2.561395
  C      -2.595200     -2.096040      2.584240
  C      -1.694417     -1.413854      3.637548
  C      -0.206288     -1.510428      3.382803
  F       0.234150     -2.855608      3.442632
  C      -7.790844     -0.631924      4.344029
  C      -8.145175     -2.063777      3.962940
  N      -6.950878     -2.767476      3.505137
  C      -7.085867     -4.189909      3.192362
  C      -7.744594     -5.040659      4.319999
  C      -6.927815     -4.944201      5.589887
  F      -6.945901     -6.127265      6.346641
  C      -0.396315     -3.542577      7.941758
  C      -0.634293     -4.341697      6.663683
  N      -2.028381     -4.234687      6.193522
  C      -3.034631     -5.307485      6.521026
  C      -2.543847     -6.376684      7.497517
  C      -3.711382     -7.193237      8.024999
  F      -3.226401     -8.290539      8.757311
  H      -5.626790      0.697649      0.508464
  H      -5.577404      0.785367      2.292690
  H      -6.242186     -0.650447      1.494855
  H      -3.291978      0.224259      1.458938
  H      -3.948664     -1.076255      0.447955
  H      -4.645832     -2.157763      2.504395
  H      -2.113306     -1.948034      1.596024
  H      -1.921540     -1.839065      4.626154
  H      -1.951600     -0.341834      3.660577
  H       0.063898     -1.131808      2.384274
  H       0.364431     -0.961326      4.146334
  H      -7.342994     -0.091324      3.498964
  H      -7.060355     -0.619628      5.170429
  H      -8.680760     -0.086582      4.684212
  H      -8.878802     -2.065199      3.139909
  H      -8.641876     -2.552332      4.826638
  H      -6.193470     -2.664070      4.188174
  H      -7.730930     -4.270687      2.297680
  H      -8.780433     -4.704386      4.464727
  H      -7.780342     -6.093246      4.002501
  H      -5.878799     -4.781041      5.268339
  H      -7.230374     -4.136869      6.274982
  H      -0.673605     -2.488186      7.791227
  H       0.662260     -3.576581      8.237018
  H      -0.989517     -3.933223      8.781539
  H      -0.003251     -3.939556      5.857210
  H      -0.313189     -5.386184      6.818637
  H      -2.041929     -4.243957      5.165333
  H      -3.888128     -4.804713      7.014944
  H      -1.816661     -7.054446      7.029454
  H      -2.037270     -5.885569      8.340090
  H      -4.344992     -6.600644      8.703633
  H      -4.339177     -7.585593      7.210515
  N      -4.104600     -3.086297      5.109013
  N      -4.102391     -2.143430      6.124829
  H      -3.281428     -2.367799      6.739387
  H      -4.972672     -2.110453      6.696178
  H      -3.986049     -1.201446      5.706543
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.056898845374
  N      -2.684107     -3.539910      2.801751
  C      -2.015136     -4.304980      1.748536
  C      -2.106997     -5.783392      2.056065
  N      -3.471875     -6.106793      2.541650
  C      -4.447052     -6.186686      1.422630
  C      -5.839124     -5.867144      1.934517
  N      -5.764967     -4.717238      2.840344
  Mo     -4.099856     -4.415218      3.900069
  N      -3.598600     -5.834890      5.273173
  C      -2.908907     -7.013973      4.743200
  C      -3.482785     -7.334576      3.377366
  H      -3.065856     -7.894401      5.389925
  H      -1.813615     -6.862553      4.683777
  H      -4.531872     -7.642326      3.489570
  H      -2.935095     -8.150174      2.876356
  H      -6.484773     -5.634662      1.068354
  H      -6.292856     -6.743830      2.435315
  H      -4.150108     -5.433515      0.680620
  H      -4.402713     -7.179037      0.944175
  H      -0.948588     -4.028489      1.696871
  H      -2.454546     -4.070856      0.759186
  H      -1.401848     -6.036707      2.858475
  H      -1.854840     -6.396812      1.174658
  C      -5.448392      0.155656      1.422264
  C      -4.075920     -0.500184      1.409481
  N      -3.923813     -1.423735      2.543752
  C      -2.605183     -2.089702      2.566807
  C      -1.697502     -1.407520      3.612994
  C      -0.210146     -1.518635      3.358675
  F       0.220691     -2.866401      3.435830
  C      -7.842663     -0.641898      4.301813
  C      -8.175717     -2.081174      3.930688
  N      -6.968099     -2.778213      3.498583
  C      -7.092858     -4.204617      3.198492
  C      -7.755173     -5.052932      4.325219
  C      -6.960158     -4.947476      5.608035
  F      -6.994709     -6.128689      6.370357
  C      -0.368291     -3.576147      7.983760
  C      -0.610503     -4.356343      6.694377
  N      -2.000606     -4.229240      6.215448
  C      -3.020540     -5.291038      6.528245
  C      -2.547566     -6.373555      7.501054
  C      -3.726838     -7.183466      8.012619
  F      -3.257267     -8.287621      8.745199
  H      -5.598921      0.760759      0.518043
  H      -5.581275      0.797095      2.305411
  H      -6.234961     -0.613443      1.452798
  H      -3.283443      0.262373      1.488815
  H      -3.921160     -1.016995      0.439413
  H      -4.656854     -2.137907      2.472707
  H      -2.122341     -1.948802      1.577290
  H      -1.926385     -1.820210      4.605635
  H      -1.945089     -0.332800      3.628133
  H       0.061603     -1.153389      2.355427
  H       0.364565     -0.962723      4.114591
  H      -7.386305     -0.105391      3.458382
  H      -7.127602     -0.612648      5.141081
  H      -8.744847     -0.103073      4.620647
  H      -8.896840     -2.099382      3.096450
  H      -8.681100     -2.565863      4.791808
  H      -6.220167     -2.658387      4.191121
  H      -7.733627     -4.294844      2.301402
  H      -8.795399     -4.724265      4.457911
  H      -7.782934     -6.107241      4.011601
  H      -5.902451     -4.781218      5.323159
  H      -7.283410     -4.137021      6.280003
  H      -0.630468     -2.516090      7.845401
  H       0.688057     -3.629603      8.284038
  H      -0.972035     -3.969730      8.814993
  H       0.031322     -3.952085      5.897323
  H      -0.302587     -5.406214      6.837277
  H      -1.998401     -4.228982      5.187521
  H      -3.872927     -4.787340      7.021731
  H      -1.820175     -7.052227      7.034796
  H      -2.044336     -5.895362      8.353492
  H      -4.362412     -6.587727      8.686969
  H      -4.350586     -7.567230      7.190772
  N      -4.145616     -3.062730      5.105802
  N      -4.024743     -2.165784      6.151589
  H      -3.173818     -2.470147      6.695968
  H      -4.859284     -2.108531      6.771489
  H      -3.888653     -1.212381      5.765071
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.112706690144
  N      -2.699944     -3.539634      2.773227
  C      -2.031467     -4.308053      1.718189
  C      -2.111192     -5.786979      2.037402
  N      -3.472568     -6.116309      2.535410
  C      -4.456023     -6.206694      1.421186
  C      -5.847469     -5.893738      1.941437
  N      -5.772275     -4.739080      2.844320
  Mo     -4.104072     -4.412951      3.890999
  N      -3.579539     -5.814165      5.270723
  C      -2.889988     -7.000728      4.745344
  C      -3.471658     -7.337328      3.383757
  H      -3.041161     -7.874480      5.401549
  H      -1.795494     -6.847625      4.677184
  H      -4.518169     -7.649986      3.505070
  H      -2.922454     -8.154658      2.887186
  H      -6.502066     -5.668064      1.080288
  H      -6.291092     -6.771824      2.448772
  H      -4.169249     -5.455170      0.673650
  H      -4.408488     -7.200690      0.946271
  H      -0.967069     -4.025916      1.656792
  H      -2.479723     -4.082720      0.731061
  H      -1.398651     -6.028556      2.836788
  H      -1.860463     -6.405665      1.159292
  C      -5.434701      0.195927      1.433533
  C      -4.059251     -0.453150      1.415025
  N      -3.921092     -1.412556      2.519390
  C      -2.607700     -2.086160      2.541438
  C      -1.700779     -1.411675      3.592005
  C      -0.212601     -1.540095      3.351755
  F       0.203529     -2.892794      3.443756
  C      -7.876729     -0.663246      4.301951
  C      -8.197727     -2.102042      3.917979
  N      -6.981134     -2.791698      3.498569
  C      -7.101105     -4.219430      3.199068
  C      -7.767257     -5.067378      4.323152
  C      -6.992694     -4.953620      5.617977
  F      -7.042625     -6.132769      6.386175
  C      -0.355592     -3.589127      8.025533
  C      -0.595292     -4.356938      6.729279
  N      -1.980179     -4.215995      6.236399
  C      -3.009134     -5.273273      6.533417
  C      -2.551117     -6.363808      7.506111
  C      -3.738651     -7.173555      7.998425
  F      -3.279465     -8.281056      8.734092
  H      -5.573192      0.837342      0.552652
  H      -5.583157      0.800350      2.339882
  H      -6.220276     -0.575131      1.418761
  H      -3.272062      0.310527      1.530836
  H      -3.887563     -0.935832      0.430180
  H      -4.658494     -2.119720      2.426565
  H      -2.119329     -1.947939      1.553583
  H      -1.942074     -1.816249      4.585199
  H      -1.936038     -0.334141      3.602430
  H       0.071337     -1.185528      2.348150
  H       0.361229     -0.983961      4.108036
  H      -7.411652     -0.118959      3.468514
  H      -7.174725     -0.635500      5.151931
  H      -8.786542     -0.131360      4.611188
  H      -8.909292     -2.120365      3.075401
  H      -8.710986     -2.593434      4.770811
  H      -6.243985     -2.666870      4.202424
  H      -7.739393     -4.312483      2.300474
  H      -8.810998     -4.744984      4.445157
  H      -7.788193     -6.122618      4.011790
  H      -5.927267     -4.784736      5.368952
  H      -7.336610     -4.140636      6.276407
  H      -0.606446     -2.525710      7.893416
  H       0.697621     -3.657231      8.333239
  H      -0.970477     -3.983040      8.848302
  H       0.057986     -3.952549      5.941630
  H      -0.297970     -5.410438      6.865676
  H      -1.960052     -4.210354      5.209159
  H      -3.864688     -4.770576      7.021741
  H      -1.818438     -7.040360      7.045335
  H      -2.056895     -5.894072      8.368440
  H      -4.382215     -6.578667      8.665646
  H      -4.352450     -7.554551      7.167867
  N      -4.180514     -3.049231      5.087032
  N      -3.959453     -2.144002      6.137559
  H      -3.083000     -2.492899      6.650356
  H      -4.772011     -2.050854      6.799078
  H      -3.803142     -1.186414      5.751610
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.118804309746
  N      -2.718876     -3.535179      2.752869
  C      -2.050244     -4.303973      1.697062
  C      -2.115921     -5.781356      2.025394
  N      -3.472426     -6.117675      2.532412
  C      -4.461660     -6.219614      1.423588
  C      -5.852572     -5.917885      1.952560
  N      -5.780015     -4.760049      2.852565
  Mo     -4.111527     -4.409403      3.887041
  N      -3.561583     -5.794184      5.270176
  C      -2.870123     -6.983261      4.747189
  C      -3.458406     -7.332754      3.390159
  H      -3.014402     -7.852830      5.409840
  H      -1.776712     -6.826502      4.671026
  H      -4.501860     -7.652329      3.519255
  H      -2.905648     -8.149650      2.896781
  H      -6.515941     -5.699588      1.096480
  H      -6.284174     -6.798727      2.465315
  H      -4.186403     -5.467999      0.671973
  H      -4.407889     -7.214559      0.951160
  H      -0.988404     -4.014548      1.627022
  H      -2.506865     -4.087160      0.712022
  H      -1.397240     -6.011765      2.822525
  H      -1.865359     -6.404102      1.150193
  C      -5.421924      0.244340      1.463049
  C      -4.048252     -0.408062      1.431318
  N      -3.918111     -1.395502      2.510107
  C      -2.612529     -2.081324      2.521056
  C      -1.688999     -1.413409      3.560264
  C      -0.204339     -1.565885      3.313309
  F       0.192933     -2.923639      3.420193
  C      -7.908128     -0.682293      4.284820
  C      -8.220029     -2.122322      3.898561
  N      -6.995298     -2.808772      3.497158
  C      -7.109900     -4.237779      3.202709
  C      -7.778946     -5.087787      4.323139
  C      -7.026141     -4.966744      5.630417
  F      -7.090340     -6.145449      6.401191
  C      -0.355876     -3.598574      8.073501
  C      -0.587933     -4.350490      6.766921
  N      -1.968453     -4.201323      6.260986
  C      -3.003615     -5.258102      6.540957
  C      -2.558906     -6.353502      7.514885
  C      -3.753347     -7.165224      7.986613
  F      -3.303757     -8.272727      8.728576
  H      -5.552910      0.915132      0.602977
  H      -5.572671      0.819732      2.387775
  H      -6.211087     -0.521859      1.418006
  H      -3.260489      0.351518      1.569712
  H      -3.872698     -0.864777      0.434603
  H      -4.663967     -2.092080      2.407097
  H      -2.128013     -1.950859      1.529829
  H      -1.928159     -1.805319      4.557855
  H      -1.907805     -0.332254      3.564857
  H       0.078495     -1.227698      2.303803
  H       0.381954     -1.008502      4.059045
  H      -7.433018     -0.138010      3.457004
  H      -7.218934     -0.651690      5.145041
  H      -8.824074     -0.152610      4.579873
  H      -8.921262     -2.144454      3.047322
  H      -8.742460     -2.613850      4.745721
  H      -6.269254     -2.676057      4.211214
  H      -7.744525     -4.334679      2.301918
  H      -8.826832     -4.774364      4.433714
  H      -7.790032     -6.143617      4.012900
  H      -5.954975     -4.792868      5.416197
  H      -7.391012     -4.153252      6.276889
  H      -0.599037     -2.532158      7.951883
  H       0.694183     -3.677603      8.388822
  H      -0.980291     -3.998106      8.886384
  H       0.074484     -3.940508      5.989836
  H      -0.297802     -5.406841      6.892333
  H      -1.929856     -4.187976      5.235218
  H      -3.863683     -4.756824      7.022304
  H      -1.818396     -7.027096      7.062225
  H      -2.077317     -5.889010      8.387225
  H      -4.408150     -6.571471      8.643844
  H      -4.353973     -7.546600      7.146703
  N      -4.228230     -3.039933      5.078045
  N      -3.885251     -2.151014      6.116180
  H      -2.991611     -2.564227      6.571280
  H      -4.655477     -2.018109      6.819581
  H      -3.702700     -1.199071      5.726786
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.125635818453
  N      -2.735928     -3.528813      2.736935
  C      -2.066794     -4.297944      1.680472
  C      -2.121111     -5.772591      2.014957
  N      -3.473247     -6.114212      2.527359
  C      -4.466386     -6.225368      1.422970
  C      -5.856734     -5.936050      1.961284
  N      -5.788799     -4.776981      2.861206
  Mo     -4.120436     -4.407456      3.883908
  N      -3.544766     -5.778184      5.273403
  C      -2.850962     -6.966715      4.747083
  C      -3.446865     -7.324767      3.393114
  H      -2.988091     -7.835715      5.411610
  H      -1.758811     -6.805924      4.663001
  H      -4.487307     -7.651279      3.529137
  H      -2.889667     -8.140209      2.902266
  H      -6.528404     -5.723096      1.110842
  H      -6.276096     -6.820664      2.477305
  H      -4.202030     -5.471879      0.669527
  H      -4.406147     -7.220203      0.951008
  H      -1.007027     -4.003595      1.603393
  H      -2.530224     -4.087372      0.697454
  H      -1.398430     -5.994099      2.810955
  H      -1.870718     -6.398656      1.142321
  C      -5.408698      0.288435      1.501575
  C      -4.037232     -0.367977      1.449497
  N      -3.908909     -1.377879      2.505456
  C      -2.612890     -2.076924      2.500929
  C      -1.666408     -1.412752      3.521335
  C      -0.186875     -1.589367      3.261822
  F       0.193445     -2.951107      3.386985
  C      -7.935060     -0.698080      4.264265
  C      -8.242399     -2.139453      3.879697
  N      -7.010658     -2.825385      3.496446
  C      -7.120898     -4.254581      3.207015
  C      -7.793972     -5.108469      4.322135
  C      -7.065095     -4.983847      5.642630
  F      -7.145737     -6.163538      6.413399
  C      -0.364233     -3.594675      8.118260
  C      -0.586584     -4.332854      6.803037
  N      -1.965521     -4.183348      6.286454
  C      -3.004026     -5.246279      6.551915
  C      -2.567484     -6.340199      7.529751
  C      -3.765688     -7.156568      7.983110
  F      -3.321607     -8.259665      8.735172
  H      -5.538850      0.984445      0.661460
  H      -5.554621      0.838613      2.442439
  H      -6.201000     -0.472512      1.436570
  H      -3.247713      0.387510      1.600930
  H      -3.865532     -0.802583      0.442043
  H      -4.663956     -2.063625      2.400028
  H      -2.135298     -1.957787      1.504654
  H      -1.896187     -1.789063      4.525619
  H      -1.869019     -0.328352      3.517111
  H       0.089835     -1.271311      2.244223
  H       0.415413     -1.028717      3.992069
  H      -7.449940     -0.157805      3.439658
  H      -7.256762     -0.665049      5.132976
  H      -8.854654     -0.166825      4.545076
  H      -8.934571     -2.164913      3.021134
  H      -8.773614     -2.628490      4.722698
  H      -6.296147     -2.684514      4.220159
  H      -7.751095     -4.354342      2.303560
  H      -8.845474     -4.802905      4.420862
  H      -7.795725     -6.164116      4.010912
  H      -5.989722     -4.805787      5.463171
  H      -7.450655     -4.171337      6.278193
  H      -0.603691     -2.526261      8.007272
  H       0.683743     -3.680043      8.438276
  H      -0.994179     -4.000878      8.923471
  H       0.080733     -3.915381      6.034289
  H      -0.301426     -5.391109      6.915888
  H      -1.908427     -4.163385      5.263321
  H      -3.869781     -4.746654      7.024473
  H      -1.816853     -7.010424      7.088081
  H      -2.100911     -5.875291      8.409941
  H      -4.434019     -6.564412      8.628029
  H      -4.351147     -7.543419      7.135230
  N      -4.285731     -3.038228      5.074870
  N      -3.809327     -2.189245      6.098204
  H      -2.905864     -2.684970      6.484895
  H      -4.529820     -2.029728      6.838257
  H      -3.599478     -1.243444      5.713894
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.131734338796
  N      -2.750527     -3.517547      2.730823
  C      -2.081374     -4.287562      1.673855
  C      -2.128776     -5.758559      2.009499
  N      -3.476615     -6.102370      2.523105
  C      -4.471820     -6.218217      1.423103
  C      -5.860051     -5.940854      1.971571
  N      -5.799757     -4.783336      2.874793
  Mo     -4.131223     -4.407223      3.885667
  N      -3.531190     -5.771281      5.284210
  C      -2.835245     -6.953098      4.746413
  C      -3.439138     -7.310864      3.393423
  H      -2.965739     -7.827724      5.405459
  H      -1.744364     -6.788318      4.655956
  H      -4.476715     -7.644590      3.534715
  H      -2.876179     -8.123128      2.903430
  H      -6.539044     -5.729622      1.127205
  H      -6.268076     -6.830315      2.487816
  H      -4.216889     -5.460786      0.670486
  H      -4.406872     -7.211725      0.948553
  H      -1.022728     -3.991601      1.591971
  H      -2.549792     -4.079156      0.692810
  H      -1.403887     -5.975695      2.804937
  H      -1.879441     -6.386475      1.137950
  C      -5.394938      0.316322      1.523529
  C      -4.023315     -0.340007      1.458291
  N      -3.895499     -1.362444      2.499841
  C      -2.608451     -2.070949      2.485779
  C      -1.642494     -1.401168      3.485454
  C      -0.166705     -1.596940      3.221584
  F       0.203843     -2.959619      3.377235
  C      -7.959774     -0.704122      4.239290
  C      -8.266529     -2.148095      3.863853
  N      -7.028475     -2.836161      3.499440
  C      -7.135570     -4.264114      3.215871
  C      -7.813308     -5.123935      4.323982
  C      -7.109167     -5.002103      5.658062
  F      -7.208325     -6.184801      6.424948
  C      -0.378945     -3.575712      8.148720
  C      -0.591277     -4.304738      6.828173
  N      -1.974944     -4.167772      6.308128
  C      -3.012039     -5.245488      6.565701
  C      -2.573516     -6.329844      7.548375
  C      -3.770105     -7.155572      7.988728
  F      -3.323985     -8.249515      8.753191
  H      -5.526811      1.029404      0.697749
  H      -5.539430      0.848668      2.475286
  H      -6.186003     -0.443895      1.445289
  H      -3.234266      0.414764      1.616750
  H      -3.854207     -0.759853      0.443818
  H      -4.656747     -2.040860      2.395710
  H      -2.135379     -1.966356      1.485496
  H      -1.863025     -1.755924      4.498645
  H      -1.833694     -0.314872      3.462883
  H       0.107062     -1.305258      2.195291
  H       0.446026     -1.025947      3.934786
  H      -7.464930     -0.174247      3.413484
  H      -7.289904     -0.666634      5.114281
  H      -8.880623     -0.166872      4.504811
  H      -8.950794     -2.178060      2.999058
  H      -8.806034     -2.631477      4.704762
  H      -6.324315     -2.685586      4.231466
  H      -7.760751     -4.365575      2.309260
  H      -8.867655     -4.823713      4.410103
  H      -7.806474     -6.178698      4.009371
  H      -6.030858     -4.822939      5.507775
  H      -7.511722     -4.192469      6.286533
  H      -0.622572     -2.507060      8.048415
  H       0.669732     -3.658522      8.466925
  H      -1.005944     -3.990586      8.951745
  H       0.072029     -3.876282      6.062264
  H      -0.306556     -5.363393      6.925845
  H      -1.902692     -4.143520      5.286778
  H      -3.882960     -4.747981      7.030176
  H      -1.811070     -6.995458      7.118239
  H      -2.122341     -5.857801      8.432814
  H      -4.453517     -6.566749      8.620963
  H      -4.339643     -7.552940      7.135091
  N      -4.349568     -3.043219      5.083191
  N      -3.718523     -2.277736      6.085961
  H      -2.816843     -2.887470      6.377860
  H      -4.376997     -2.103649      6.855824
  H      -3.476012     -1.343037      5.715711
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.135106053770
  N      -2.756217     -3.519015      2.715764
  C      -2.087517     -4.288421      1.660482
  C      -2.126265     -5.758676      2.003433
  N      -3.471234     -6.105339      2.521262
  C      -4.472883     -6.230979      1.430192
  C      -5.859358     -5.958692      1.988037
  N      -5.797877     -4.797202      2.884147
  Mo     -4.130776     -4.401018      3.879236
  N      -3.511884     -5.746084      5.271201
  C      -2.816839     -6.931815      4.744812
  C      -3.426841     -7.305096      3.400313
  H      -2.941811     -7.797703      5.415707
  H      -1.726789     -6.765921      4.645689
  H      -4.461982     -7.641111      3.550977
  H      -2.864396     -8.120692      2.915357
  H      -6.547219     -5.755754      1.148641
  H      -6.258012     -6.847573      2.512517
  H      -4.228326     -5.475224      0.672648
  H      -4.406297     -7.225928      0.958624
  H      -1.031229     -3.985440      1.571468
  H      -2.562548     -4.086827      0.681155
  H      -1.399102     -5.966813      2.798956
  H      -1.873906     -6.390349      1.135148
  C      -5.383186      0.340094      1.557916
  C      -4.010667     -0.312718      1.498388
  N      -3.891879     -1.362440      2.513288
  C      -2.607633     -2.072644      2.476623
  C      -1.620962     -1.408133      3.459559
  C      -0.151692     -1.626201      3.177450
  F       0.203200     -2.989339      3.356394
  C      -8.005321     -0.727264      4.257601
  C      -8.280207     -2.170312      3.856340
  N      -7.027884     -2.841888      3.512534
  C      -7.129481     -4.268129      3.219050
  C      -7.811701     -5.132560      4.316634
  C      -7.127139     -5.006832      5.661105
  F      -7.241082     -6.192710      6.422670
  C      -0.380476     -3.597498      8.179369
  C      -0.579482     -4.306791      6.845769
  N      -1.955741     -4.157960      6.313345
  C      -3.005820     -5.224209      6.556473
  C      -2.589173     -6.311496      7.548019
  C      -3.798195     -7.127419      7.973958
  F      -3.371348     -8.216705      8.754129
  H      -5.497846      1.079385      0.753557
  H      -5.544981      0.841281      2.522552
  H      -6.174161     -0.415500      1.437994
  H      -3.226282      0.439990      1.686524
  H      -3.825001     -0.706746      0.476504
  H      -4.656542     -2.035388      2.395977
  H      -2.152374     -1.968950      1.467315
  H      -1.831194     -1.748783      4.480167
  H      -1.797821     -0.319793      3.431598
  H       0.110637     -1.358536      2.141834
  H       0.477357     -1.048473      3.870543
  H      -7.499302     -0.178808      3.452274
  H      -7.359374     -0.690119      5.149525
  H      -8.941202     -0.208526      4.505689
  H      -8.944390     -2.200247      2.975946
  H      -8.831436     -2.670816      4.679372
  H      -6.340367     -2.694126      4.261208
  H      -7.750657     -4.366831      2.308823
  H      -8.869961     -4.843236      4.391083
  H      -7.793596     -6.186398      3.999741
  H      -6.045658     -4.822894      5.543960
  H      -7.547707     -4.198105      6.278987
  H      -0.617372     -2.527090      8.090484
  H       0.662996     -3.690850      8.509879
  H      -1.020108     -4.021111      8.967148
  H       0.093520     -3.870364      6.093134
  H      -0.300830     -5.367742      6.931397
  H      -1.867975     -4.128103      5.293719
  H      -3.875794     -4.715735      7.010365
  H      -1.825338     -6.981742      7.129720
  H      -2.148071     -5.842641      8.439209
  H      -4.488773     -6.529716      8.589540
  H      -4.355380     -7.528973      7.114233
  N      -4.390158     -3.030393      5.064435
  N      -3.696691     -2.269191      6.037122
  H      -2.789086     -2.903754      6.316041
  H      -4.322020     -2.057320      6.834227
  H      -3.434860     -1.347458      5.642132
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.138364379347
  N      -2.757955     -3.523173      2.700395
  C      -2.094242     -4.292990      1.646352
  C      -2.126097     -5.762221      1.993642
  N      -3.465456     -6.107756      2.514818
  C      -4.474169     -6.241257      1.437994
  C      -5.855278     -5.974332      2.010948
  N      -5.796288     -4.810889      2.900028
  Mo     -4.127186     -4.400564      3.867450
  N      -3.488873     -5.730130      5.252743
  C      -2.799023     -6.915917      4.736678
  C      -3.415196     -7.297695      3.400547
  H      -2.921064     -7.776361      5.415148
  H      -1.709363     -6.751181      4.631823
  H      -4.448034     -7.634974      3.561374
  H      -2.853503     -8.117158      2.921002
  H      -6.555285     -5.779902      1.179783
  H      -6.240421     -6.863639      2.544128
  H      -4.243503     -5.485598      0.676063
  H      -4.409140     -7.237023      0.967659
  H      -1.040458     -3.984769      1.548364
  H      -2.577847     -4.096148      0.669912
  H      -1.396420     -5.963199      2.788379
  H      -1.872345     -6.396654      1.127455
  C      -5.358121      0.366705      1.627402
  C      -3.987352     -0.288158      1.568576
  N      -3.874519     -1.368657      2.551628
  C      -2.595265     -2.080807      2.476364
  C      -1.574953     -1.425308      3.433642
  C      -0.116281     -1.669293      3.120460
  F       0.222506     -3.031444      3.326252
  C      -8.042059     -0.752169      4.270981
  C      -8.288530     -2.193858      3.848622
  N      -7.023671     -2.854361      3.529391
  C      -7.123598     -4.276401      3.227411
  C      -7.807187     -5.148884      4.313605
  C      -7.137735     -5.021363      5.664877
  F      -7.264808     -6.213000      6.415291
  C      -0.399663     -3.591300      8.178325
  C      -0.574087     -4.291139      6.836456
  N      -1.947258     -4.150451      6.296566
  C      -3.007503     -5.208062      6.534003
  C      -2.611272     -6.281632      7.547514
  C      -3.832074     -7.085970      7.963616
  F      -3.425409     -8.156542      8.776182
  H      -5.455042      1.134091      0.848508
  H      -5.533093      0.835059      2.604782
  H      -6.149679     -0.380455      1.466470
  H      -3.204637      0.458325      1.784253
  H      -3.791704     -0.653859      0.538131
  H      -4.643043     -2.034789      2.420405
  H      -2.168212     -1.972778      1.454644
  H      -1.761779     -1.750365      4.465400
  H      -1.735860     -0.335197      3.400213
  H       0.125843     -1.431223      2.073095
  H       0.536252     -1.085312      3.785356
  H      -7.523391     -0.189970      3.484890
  H      -7.420687     -0.715475      5.179154
  H      -8.990327     -0.247623      4.497391
  H      -8.931022     -2.222546      2.952399
  H      -8.853229     -2.707610      4.653724
  H      -6.352193     -2.713110      4.293147
  H      -7.742131     -4.370745      2.314160
  H      -8.869396     -4.873391      4.378440
  H      -7.774865     -6.201139      3.994139
  H      -6.055202     -4.833202      5.565817
  H      -7.573874     -4.215494      6.275812
  H      -0.645022     -2.523402      8.094084
  H       0.640023     -3.677744      8.520605
  H      -1.044231     -4.026684      8.954168
  H       0.098638     -3.841007      6.092512
  H      -0.291159     -5.351241      6.911273
  H      -1.846351     -4.121364      5.273302
  H      -3.874709     -4.680393      6.970595
  H      -1.843149     -6.960531      7.153145
  H      -2.186920     -5.800978      8.439884
  H      -4.535037     -6.473929      8.549917
  H      -4.369406     -7.505962      7.100337
  N      -4.429897     -3.026334      5.040856
  N      -3.723433     -2.264418      5.999167
  H      -2.795855     -2.895688      6.314194
  H      -4.333240     -2.051365      6.796701
  H      -3.459970     -1.355156      5.595420
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.140672452166
  N      -2.770049     -3.528854      2.686118
  C      -2.108564     -4.298228      1.630307
  C      -2.128147     -5.768741      1.981364
  N      -3.461276     -6.122028      2.511832
  C      -4.478757     -6.267332      1.446374
  C      -5.856259     -6.007696      2.031554
  N      -5.801817     -4.838199      2.912949
  Mo     -4.131108     -4.404824      3.856630
  N      -3.471547     -5.714354      5.236573
  C      -2.780455     -6.904524      4.736519
  C      -3.399679     -7.303203      3.407192
  H      -2.896456     -7.755801      5.427441
  H      -1.691257     -6.737288      4.627160
  H      -4.429399     -7.645099      3.578727
  H      -2.837064     -8.125926      2.933367
  H      -6.567088     -5.826353      1.206598
  H      -6.227086     -6.897681      2.573700
  H      -4.263200     -5.512791      0.678388
  H      -4.413209     -7.264336      0.978007
  H      -1.058289     -3.982698      1.522332
  H      -2.601054     -4.107467      0.656729
  H      -1.392145     -5.960280      2.772525
  H      -1.871839     -6.403405      1.115900
  C      -5.322689      0.439056      1.723179
  C      -3.958391     -0.228381      1.649667
  N      -3.861920     -1.350620      2.587217
  C      -2.595513     -2.084225      2.477158
  C      -1.548487     -1.450917      3.419028
  C      -0.099618     -1.733662      3.091386
  F       0.211788     -3.097005      3.329069
  C      -8.073159     -0.778442      4.248729
  C      -8.309343     -2.221581      3.825762
  N      -7.037951     -2.881600      3.533368
  C      -7.130605     -4.304757      3.234733
  C      -7.810749     -5.184012      4.320199
  C      -7.150676     -5.049412      5.676418
  F      -7.281807     -6.244212      6.421679
  C      -0.401642     -3.578754      8.178964
  C      -0.568702     -4.275639      6.833569
  N      -1.938856     -4.137682      6.283242
  C      -3.008701     -5.186769      6.517734
  C      -2.629032     -6.253822      7.545583
  C      -3.857598     -7.052509      7.950519
  F      -3.467038     -8.109572      8.787481
  H      -5.397732      1.245018      0.981476
  H      -5.505898      0.862497      2.720064
  H      -6.121845     -0.287689      1.513807
  H      -3.169712      0.500551      1.900866
  H      -3.757607     -0.554387      0.606647
  H      -4.642984     -1.995843      2.432409
  H      -2.188569     -1.968377      1.447018
  H      -1.729637     -1.760885      4.456814
  H      -1.683483     -0.357362      3.380237
  H       0.133684     -1.527280      2.035235
  H       0.573484     -1.147183      3.733373
  H      -7.539109     -0.216272      3.471299
  H      -7.471122     -0.737615      5.169780
  H      -9.027323     -0.275281      4.452984
  H      -8.934641     -2.254749      2.917502
  H      -8.888740     -2.732924      4.621946
  H      -6.378125     -2.738045      4.307607
  H      -7.747813     -4.401422      2.320218
  H      -8.877566     -4.925855      4.380730
  H      -7.762976     -6.236315      4.003061
  H      -6.067931     -4.853109      5.590971
  H      -7.601593     -4.246530      6.280839
  H      -0.647097     -2.510872      8.093950
  H       0.636172     -3.665188      8.527859
  H      -1.050434     -4.016127      8.949912
  H       0.106203     -3.820733      6.094646
  H      -0.283570     -5.336269      6.906459
  H      -1.827715     -4.113909      5.261177
  H      -3.874575     -4.647748      6.942109
  H      -1.856480     -6.937559      7.167842
  H      -2.218040     -5.766767      8.440317
  H      -4.572175     -6.430818      8.512351
  H      -4.377282     -7.486517      7.083006
  N      -4.472089     -3.023834      5.012683
  N      -3.721004     -2.236400      5.923134
  H      -2.779794     -2.855589      6.247783
  H      -4.293410     -1.977420      6.738247
  H      -3.448012     -1.352196      5.467013
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.142659452011
  N      -2.776334     -3.533670      2.669838
  C      -2.119640     -4.304539      1.609260
  C      -2.129531     -5.775833      1.962069
  N      -3.456637     -6.136683      2.502297
  C      -4.483334     -6.292014      1.446766
  C      -5.857980     -6.038170      2.043421
  N      -5.810162     -4.861709      2.919141
  Mo     -4.135148     -4.410568      3.839960
  N      -3.454799     -5.700640      5.222263
  C      -2.761045     -6.895778      4.734500
  C      -3.383142     -7.310262      3.408720
  H      -2.871198     -7.740117      5.434837
  H      -1.672283     -6.725428      4.622134
  H      -4.409760     -7.656862      3.590494
  H      -2.818690     -8.135634      2.940979
  H      -6.577889     -5.869080      1.223905
  H      -6.215827     -6.928806      2.593166
  H      -4.281088     -5.538242      0.673824
  H      -4.418941     -7.289728      0.979199
  H      -1.071959     -3.986204      1.490199
  H      -2.621219     -4.117202      0.639586
  H      -1.386990     -5.959536      2.749212
  H      -1.871938     -6.409376      1.096227
  C      -5.280899      0.503898      1.862316
  C      -3.920252     -0.166715      1.750149
  N      -3.825262     -1.328412      2.638839
  C      -2.580372     -2.089150      2.471320
  C      -1.488047     -1.486929      3.380811
  C      -0.056877     -1.818571      3.021473
  F       0.223076     -3.183720      3.290498
  C      -8.109407     -0.805657      4.223963
  C      -8.340831     -2.248699      3.795889
  N      -7.063233     -2.908055      3.529119
  C      -7.145122     -4.331788      3.232823
  C      -7.822970     -5.217450      4.317938
  C      -7.173996     -5.078500      5.680681
  F      -7.310981     -6.276329      6.420285
  C      -0.416070     -3.531942      8.172929
  C      -0.571370     -4.234545      6.829257
  N      -1.939769     -4.111929      6.266141
  C      -3.014540     -5.159946      6.504672
  C      -2.644687     -6.210699      7.552410
  C      -3.875435     -7.009934      7.949872
  F      -3.494414     -8.045760      8.817452
  H      -5.350825      1.348145      1.163445
  H      -5.461939      0.877323      2.880327
  H      -6.084620     -0.205528      1.615727
  H      -3.124864      0.546657      2.023782
  H      -3.730642     -0.450347      0.692624
  H      -4.623166     -1.949515      2.473104
  H      -2.208160     -1.967211      1.427988
  H      -1.649100     -1.780710      4.426647
  H      -1.589368     -0.389785      3.336679
  H       0.153828     -1.647760      1.954206
  H       0.648985     -1.234303      3.629505
  H      -7.557151     -0.243221      3.457944
  H      -7.526427     -0.766997      5.157630
  H      -9.066776     -0.299977      4.407671
  H      -8.948995     -2.281783      2.876042
  H      -8.935832     -2.759276      4.581362
  H      -6.417179     -2.761356      4.314412
  H      -7.759470     -4.430958      2.316662
  H      -8.893982     -4.975131      4.372796
  H      -7.759107     -6.269625      4.002949
  H      -6.091313     -4.876781      5.604472
  H      -7.637713     -4.278935      6.279635
  H      -0.667057     -2.465458      8.081102
  H       0.620806     -3.610441      8.527651
  H      -1.065742     -3.969608      8.943018
  H       0.102610     -3.775184      6.092281
  H      -0.279346     -5.293877      6.905991
  H      -1.818881     -4.101578      5.245330
  H      -3.881148     -4.611082      6.913149
  H      -1.863650     -6.897317      7.196025
  H      -2.250200     -5.708052      8.445777
  H      -4.606096     -6.380929      8.482351
  H      -4.373346     -7.466681      7.081027
  N      -4.515184     -3.024928      4.979533
  N      -3.738575     -2.243984      5.888926
  H      -2.806581     -2.880019      6.225807
  H      -4.300917     -1.978078      6.711013
  H      -3.448865     -1.367426      5.420918
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.144924361737
  N      -2.782411     -3.534976      2.664016
  C      -2.134584     -4.309004      1.595925
  C      -2.136718     -5.782040      1.947923
  N      -3.456629     -6.152386      2.498931
  C      -4.493109     -6.314236      1.452323
  C      -5.864410     -6.065122      2.057574
  N      -5.824234     -4.881393      2.928197
  Mo     -4.141786     -4.415233      3.828946
  N      -3.443528     -5.694942      5.210279
  C      -2.746532     -6.893628      4.733650
  C      -3.371159     -7.320427      3.412028
  H      -2.850960     -7.732208      5.441791
  H      -1.658341     -6.719100      4.619760
  H      -4.395009     -7.671327      3.602997
  H      -2.805697     -8.146871      2.947249
  H      -6.590633     -5.907170      1.241426
  H      -6.211698     -6.956454      2.613184
  H      -4.301247     -5.560837      0.675708
  H      -4.431547     -7.312163      0.984248
  H      -1.088274     -3.992680      1.465530
  H      -2.645265     -4.121768      0.631107
  H      -1.386037     -5.960813      2.729280
  H      -1.879564     -6.411435      1.078903
  C      -5.238191      0.550697      2.001453
  C      -3.875014     -0.108612      1.856078
  N      -3.781621     -1.305830      2.698007
  C      -2.560610     -2.091245      2.475165
  C      -1.431465     -1.525327      3.362900
  C      -0.014798     -1.901966      2.988628
  F       0.235896     -3.268592      3.285941
  C      -8.158763     -0.830777      4.185831
  C      -8.386571     -2.276532      3.761587
  N      -7.102736     -2.933294      3.519930
  C      -7.168750     -4.359014      3.231489
  C      -7.840768     -5.247639      4.321015
  C      -7.196988     -5.105831      5.688375
  F      -7.334455     -6.305682      6.423467
  C      -0.427299     -3.493182      8.161660
  C      -0.575288     -4.202794      6.821220
  N      -1.942232     -4.095087      6.247950
  C      -3.016730     -5.144249      6.493505
  C      -2.647283     -6.183971      7.551519
  C      -3.874302     -6.989936      7.946799
  F      -3.493079     -8.010118      8.834184
  H      -5.308614      1.429879      1.346060
  H      -5.427765      0.870756      3.037115
  H      -6.037580     -0.148485      1.714723
  H      -3.078688      0.593658      2.154197
  H      -3.691890     -0.349578      0.786989
  H      -4.594569     -1.903761      2.518020
  H      -2.219856     -1.960210      1.421781
  H      -1.585325     -1.808236      4.413228
  H      -1.498534     -0.425363      3.315623
  H       0.184621     -1.760041      1.914685
  H       0.714604     -1.322172      3.573107
  H      -7.589140     -0.272727      3.427824
  H      -7.592554     -0.789481      5.130245
  H      -9.118218     -0.320649      4.349177
  H      -8.979182     -2.314842      2.831727
  H      -8.995119     -2.783434      4.539948
  H      -6.467135     -2.776846      4.312605
  H      -7.779819     -4.465144      2.314546
  H      -8.915354     -5.019032      4.371929
  H      -7.761247     -6.300570      4.010662
  H      -6.114358     -4.900534      5.607407
  H      -7.666556     -4.309274      6.286300
  H      -0.683590     -2.427645      8.063179
  H       0.609743     -3.563578      8.519090
  H      -1.075770     -3.930203      8.933945
  H       0.096718     -3.740011      6.084204
  H      -0.274822     -5.260078      6.904722
  H      -1.819569     -4.100100      5.227264
  H      -3.883845     -4.592021      6.893109
  H      -1.859242     -6.869057      7.205581
  H      -2.262362     -5.669553      8.442924
  H      -4.617886     -6.359829      8.460466
  H      -4.356724     -7.463772      7.078091
  N      -4.541434     -3.022975      4.955897
  N      -3.742167     -2.189308      5.808993
  H      -2.809239     -2.794108      6.160972
  H      -4.276015     -1.873960      6.632981
  H      -3.454076     -1.351153      5.269337
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.147356696172
  N      -2.791467     -3.537136      2.656664
  C      -2.153621     -4.315486      1.581744
  C      -2.147102     -5.789000      1.935313
  N      -3.459376     -6.170865      2.496873
  C      -4.503400     -6.343585      1.458149
  C      -5.873955     -6.099092      2.067058
  N      -5.843500     -4.905832      2.928621
  Mo     -4.155572     -4.421741      3.813730
  N      -3.437625     -5.686585      5.200715
  C      -2.733403     -6.885863      4.735170
  C      -3.359060     -7.330088      3.419439
  H      -2.829560     -7.717698      5.452353
  H      -1.647031     -6.703517      4.617802
  H      -4.379131     -7.687738      3.618298
  H      -2.788735     -8.155694      2.959664
  H      -6.603303     -5.954597      1.251250
  H      -6.212689     -6.988486      2.630977
  H      -4.318774     -5.593047      0.676913
  H      -4.441089     -7.343118      0.993446
  H      -1.108181     -4.002116      1.440283
  H      -2.673378     -4.128503      0.622165
  H      -1.388836     -5.961354      2.711223
  H      -1.890290     -6.415418      1.063857
  C      -5.187098      0.592285      2.183946
  C      -3.822179     -0.050908      1.990269
  N      -3.726211     -1.287910      2.774418
  C      -2.536490     -2.096153      2.480487
  C      -1.362506     -1.577871      3.339440
  C       0.032623     -2.001550      2.936286
  F       0.251494     -3.372382      3.245164
  C      -8.190732     -0.857223      4.148456
  C      -8.421615     -2.303468      3.724759
  N      -7.136015     -2.963620      3.503758
  C      -7.195156     -4.390474      3.220897
  C      -7.866664     -5.276977      4.311660
  C      -7.233147     -5.130794      5.685031
  F      -7.373328     -6.328957      6.420515
  C      -0.456885     -3.427428      8.141741
  C      -0.589841     -4.151384      6.808441
  N      -1.953704     -4.065900      6.225483
  C      -3.019380     -5.122677      6.483087
  C      -2.640157     -6.150006      7.548096
  C      -3.857046     -6.969217      7.946805
  F      -3.465465     -7.972920      8.849784
  H      -5.266935      1.508698      1.582547
  H      -5.377888      0.847425      3.237200
  H      -5.982500     -0.094965      1.858989
  H      -3.022615      0.636863      2.311675
  H      -3.654595     -0.240495      0.908912
  H      -4.556223     -1.859231      2.584614
  H      -2.234917     -1.951628      1.417360
  H      -1.504443     -1.858196      4.393476
  H      -1.389953     -0.475796      3.296421
  H       0.211893     -1.878329      1.856329
  H       0.792166     -1.436590      3.496222
  H      -7.602411     -0.305289      3.400136
  H      -7.639964     -0.818583      5.102185
  H      -9.148370     -0.338152      4.294781
  H      -9.000063     -2.342021      2.786022
  H      -9.044228     -2.805970      4.495024
  H      -6.509809     -2.800987      4.302761
  H      -7.800684     -4.502930      2.301933
  H      -8.943308     -5.055631      4.353491
  H      -7.774930     -6.331108      4.007444
  H      -6.151200     -4.924959      5.601956
  H      -7.706189     -4.334050      6.279199
  H      -0.722538     -2.364917      8.032302
  H       0.579442     -3.483707      8.504111
  H      -1.103867     -3.862723      8.916707
  H       0.080030     -3.687460      6.069963
  H      -0.277099     -5.204058      6.904810
  H      -1.830036     -4.090748      5.205838
  H      -3.891631     -4.573871      6.874108
  H      -1.843486     -6.827940      7.207386
  H      -2.262692     -5.623472      8.436020
  H      -4.613471     -6.343992      8.447756
  H      -4.327037     -7.460960      7.081211
  N      -4.574786     -3.022732      4.924733
  N      -3.761562     -2.137950      5.722563
  H      -2.843312     -2.721406      6.089837
  H      -4.278924     -1.773657      6.536277
  H      -3.476260     -1.345015      5.113809
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.149855088530
  N      -2.803649     -3.534413      2.658276
  C      -2.176429     -4.316101      1.576352
  C      -2.162120     -5.789386      1.927969
  N      -3.466573     -6.185366      2.497162
  C      -4.516215     -6.367129      1.464820
  C      -5.887892     -6.130145      2.075100
  N      -5.867328     -4.930528      2.929641
  Mo     -4.174636     -4.430574      3.805537
  N      -3.434418     -5.683452      5.196342
  C      -2.721252     -6.878442      4.733776
  C      -3.349256     -7.337557      3.424712
  H      -2.806040     -7.706293      5.456783
  H      -1.637903     -6.685379      4.609476
  H      -4.364767     -7.704351      3.629456
  H      -2.771992     -8.158616      2.966175
  H      -6.617968     -5.996075      1.258143
  H      -6.220003     -7.018083      2.644962
  H      -4.336244     -5.617617      0.681809
  H      -4.449741     -7.367255      1.002076
  H      -1.131406     -4.006654      1.425308
  H      -2.704816     -4.126433      0.622584
  H      -1.397480     -5.957596      2.698433
  H      -1.906373     -6.411224      1.052658
  C      -5.120326      0.633050      2.310173
  C      -3.752127      0.002848      2.099320
  N      -3.668933     -1.265963      2.836279
  C      -2.513406     -2.098083      2.485519
  C      -1.302545     -1.623609      3.320398
  C       0.072044     -2.090350      2.897300
  F       0.261667     -3.463602      3.216589
  C      -8.217310     -0.886880      4.141325
  C      -8.448934     -2.329075      3.704390
  N      -7.162434     -2.993087      3.500062
  C      -7.222535     -4.419039      3.213347
  C      -7.898578     -5.302665      4.298982
  C      -7.277018     -5.159352      5.678805
  F      -7.422097     -6.356304      6.412860
  C      -0.491522     -3.362137      8.119456
  C      -0.606844     -4.101093      6.793837
  N      -1.967435     -4.039342      6.206395
  C      -3.017092     -5.107643      6.478163
  C      -2.621324     -6.125403      7.544584
  C      -3.824387     -6.960439      7.951044
  F      -3.415469     -7.950574      8.862457
  H      -5.199793      1.578553      1.756309
  H      -5.331165      0.829243      3.371326
  H      -5.905823     -0.042439      1.938838
  H      -2.952888      0.675543      2.450589
  H      -3.583224     -0.145818      1.012843
  H      -4.515756     -1.809121      2.636737
  H      -2.244432     -1.947019      1.415626
  H      -1.441091     -1.899933      4.377454
  H      -1.290893     -0.521116      3.277920
  H       0.236554     -1.983544      1.813235
  H       0.856142     -1.540289      3.437247
  H      -7.607248     -0.336183      3.411041
  H      -7.686158     -0.859752      5.106391
  H      -9.172306     -0.359475      4.272346
  H      -9.010656     -2.358895      2.755264
  H      -9.086582     -2.833606      4.460549
  H      -6.546399     -2.830601      4.306371
  H      -7.820794     -4.532169      2.290344
  H      -8.975374     -5.080282      4.329518
  H      -7.801466     -6.357180      3.997128
  H      -6.195277     -4.955984      5.597338
  H      -7.749424     -4.361882      6.271797
  H      -0.769869     -2.304127      8.000430
  H       0.543896     -3.401204      8.486540
  H      -1.135646     -3.797597      8.896738
  H       0.059987     -3.635799      6.053339
  H      -0.278171     -5.147250      6.903326
  H      -1.845614     -4.082544      5.187850
  H      -3.897494     -4.567798      6.863435
  H      -1.816478     -6.792386      7.202528
  H      -2.247773     -5.590131      8.429010
  H      -4.590656     -6.344299      8.447975
  H      -4.287668     -7.467077      7.090603
  N      -4.607120     -3.030663      4.906341
  N      -3.794630     -2.088235      5.644793
  H      -2.898099     -2.643778      6.023531
  H      -4.306926     -1.682359      6.440924
  H      -3.525555     -1.344019      4.963926
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.151893722505
  N      -2.815904     -3.534821      2.660271
  C      -2.200155     -4.316966      1.571088
  C      -2.174942     -5.789600      1.922429
  N      -3.471883     -6.197957      2.499599
  C      -4.523932     -6.391326      1.473236
  C      -5.896399     -6.162309      2.084652
  N      -5.884881     -4.956534      2.928933
  Mo     -4.191969     -4.439821      3.799053
  N      -3.431547     -5.674842      5.193540
  C      -2.711780     -6.866256      4.735789
  C      -3.339808     -7.341596      3.433558
  H      -2.786278     -7.688349      5.466293
  H      -1.631197     -6.664305      4.603823
  H      -4.350979     -7.717265      3.642733
  H      -2.754850     -8.159001      2.978163
  H      -6.627636     -6.039946      1.266795
  H      -6.221264     -7.047953      2.661846
  H      -4.349595     -5.643797      0.687247
  H      -4.450672     -7.392824      1.014475
  H      -1.157158     -4.007333      1.407897
  H      -2.739833     -4.127131      0.623816
  H      -1.403693     -5.952577      2.686802
  H      -1.920830     -6.408500      1.044336
  C      -5.073684      0.661131      2.464710
  C      -3.703801      0.041306      2.230459
  N      -3.625675     -1.260693      2.911161
  C      -2.496608     -2.103368      2.501379
  C      -1.252631     -1.668591      3.310635
  C       0.100064     -2.169863      2.860529
  F       0.266927     -3.543948      3.184486
  C      -8.237321     -0.908056      4.106769
  C      -8.468406     -2.349497      3.668261
  N      -7.181730     -3.018976      3.485116
  C      -7.240838     -4.446289      3.203395
  C      -7.927541     -5.322905      4.284785
  C      -7.319753     -5.176629      5.669665
  F      -7.476758     -6.368674      6.407458
  C      -0.511621     -3.307431      8.091951
  C      -0.614316     -4.061756      6.773791
  N      -1.972233     -4.016928      6.185278
  C      -3.010893     -5.087544      6.472247
  C      -2.604035     -6.098594      7.540186
  C      -3.798658     -6.940190      7.956578
  F      -3.378920     -7.917911      8.876211
  H      -5.152524      1.634055      1.962138
  H      -5.295730      0.799008      3.532228
  H      -5.854632      0.004349      2.051303
  H      -2.903951      0.695878      2.611462
  H      -3.535314     -0.062840      1.139834
  H      -4.485425     -1.781055      2.703654
  H      -2.261368     -1.936785      1.426822
  H      -1.383168     -1.944225      4.369206
  H      -1.207355     -0.566955      3.272045
  H       0.244202     -2.073614      1.772718
  H       0.907477     -1.634025      3.379476
  H      -7.608818     -0.363426      3.387816
  H      -7.724608     -0.883052      5.081691
  H      -9.189918     -0.373339      4.219584
  H      -9.014391     -2.378424      2.710021
  H      -9.119909     -2.849871      4.414667
  H      -6.576739     -2.852651      4.297812
  H      -7.830940     -4.565023      2.275589
  H      -9.003660     -5.096610      4.302957
  H      -7.830604     -6.378794      3.988227
  H      -6.237401     -4.979472      5.599333
  H      -7.791347     -4.373516      6.255628
  H      -0.799245     -2.253643      7.962584
  H       0.522503     -3.333001      8.463850
  H      -1.154598     -3.740377      8.871121
  H       0.051141     -3.598522      6.030745
  H      -0.272591     -5.102443      6.896074
  H      -1.850753     -4.077539      5.168651
  H      -3.896631     -4.552289      6.853206
  H      -1.795427     -6.759654      7.196641
  H      -2.230521     -5.557919      8.420913
  H      -4.569283     -6.327232      8.450171
  H      -4.259957     -7.459679      7.102932
  N      -4.638097     -3.039725      4.890203
  N      -3.813805     -2.048402      5.549649
  H      -2.937170     -2.574257      5.941649
  H      -4.313208     -1.591177      6.324168
  H      -3.563593     -1.365960      4.788143
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.153349712172
  N      -2.830884     -3.520182      2.679164
  C      -2.226530     -4.298766      1.581734
  C      -2.193114     -5.770184      1.921985
  N      -3.482872     -6.191315      2.502649
  C      -4.537474     -6.388467      1.483039
  C      -5.909317     -6.173958      2.101952
  N      -5.902274     -4.971664      2.945264
  Mo     -4.208112     -4.446988      3.814448
  N      -3.424410     -5.675680      5.199399
  C      -2.701470     -6.857581      4.728836
  C      -3.334764     -7.335184      3.431267
  H      -2.763281     -7.681861      5.458001
  H      -1.624392     -6.646392      4.584943
  H      -4.341093     -7.721453      3.643025
  H      -2.743157     -8.144102      2.969049
  H      -6.643869     -6.054955      1.286412
  H      -6.225836     -7.062045      2.679558
  H      -4.370844     -5.636235      0.700274
  H      -4.456143     -7.387451      1.020243
  H      -1.186165     -3.987279      1.406031
  H      -2.778812     -4.104911      0.642468
  H      -1.416101     -5.935733      2.678876
  H      -1.943774     -6.381480      1.037055
  C      -5.007383      0.719192      2.412440
  C      -3.634694      0.084832      2.243009
  N      -3.602544     -1.228922      2.909244
  C      -2.488285     -2.095872      2.504906
  C      -1.238536     -1.671250      3.312663
  C       0.103690     -2.221903      2.894305
  F       0.237923     -3.582113      3.276573
  C      -8.291743     -0.934833      4.118269
  C      -8.493662     -2.375025      3.668089
  N      -7.197542     -3.033423      3.505630
  C      -7.255037     -4.458971      3.217236
  C      -7.952714     -5.334731      4.287743
  C      -7.356191     -5.198261      5.676652
  F      -7.527083     -6.391747      6.408219
  C      -0.512831     -3.294528      8.080432
  C      -0.606621     -4.052998      6.763152
  N      -1.964232     -4.017698      6.181387
  C      -2.991009     -5.089604      6.477791
  C      -2.570618     -6.107353      7.533626
  C      -3.757358     -6.956372      7.955647
  F      -3.325962     -7.932171      8.870907
  H      -5.048359      1.704867      1.933366
  H      -5.288114      0.830546      3.468587
  H      -5.770556      0.083217      1.937287
  H      -2.848970      0.724889      2.672819
  H      -3.412493     -0.014429      1.163150
  H      -4.470781     -1.727550      2.680086
  H      -2.259973     -1.943534      1.428161
  H      -1.394525     -1.908498      4.377038
  H      -1.157697     -0.573624      3.241460
  H       0.258409     -2.174792      1.804969
  H       0.918702     -1.682525      3.396752
  H      -7.651343     -0.383976      3.416754
  H      -7.804580     -0.908088      5.105836
  H      -9.251129     -0.410065      4.209415
  H      -9.019015     -2.402900      2.698513
  H      -9.153154     -2.886832      4.398487
  H      -6.606626     -2.865015      4.326599
  H      -7.837409     -4.574327      2.283261
  H      -9.026918     -5.100425      4.296199
  H      -7.861758     -6.389714      3.987577
  H      -6.272729     -5.009551      5.624048
  H      -7.823532     -4.393106      6.263770
  H      -0.811016     -2.244623      7.950745
  H       0.520426     -3.309421      8.454893
  H      -1.153109     -3.732180      8.858302
  H       0.055746     -3.585985      6.019750
  H      -0.250704     -5.088807      6.887306
  H      -1.846045     -4.083831      5.164245
  H      -3.880511     -4.562467      6.864319
  H      -1.761307     -6.759951      7.177503
  H      -2.192029     -5.573415      8.415583
  H      -4.528172     -6.350060      8.456292
  H      -4.221837     -7.478916      7.105897
  N      -4.655615     -3.059160      4.918307
  N      -3.833746     -2.039674      5.531853
  H      -2.977010     -2.545152      5.928220
  H      -4.337907     -1.566031      6.289680
  H      -3.610469     -1.395908      4.705718
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.154719092571
  N      -2.840914     -3.522502      2.669701
  C      -2.244596     -4.296663      1.565013
  C      -2.193927     -5.768412      1.908398
  N      -3.477693     -6.194800      2.499543
  C      -4.535927     -6.407335      1.487404
  C      -5.904722     -6.198169      2.114481
  N      -5.901966     -4.988713      2.946869
  Mo     -4.212786     -4.448485      3.807226
  N      -3.418950     -5.654457      5.191313
  C      -2.692349     -6.839196      4.732931
  C      -3.320736     -7.330688      3.437538
  H      -2.749665     -7.656429      5.470186
  H      -1.615426     -6.624226      4.588413
  H      -4.324111     -7.722689      3.653900
  H      -2.724490     -8.140635      2.982320
  H      -6.646780     -6.093785      1.303585
  H      -6.208661     -7.085069      2.700982
  H      -4.382926     -5.659016      0.697510
  H      -4.451388     -7.408694      1.029570
  H      -1.210957     -3.974018      1.370868
  H      -2.812766     -4.112177      0.632759
  H      -1.409056     -5.926000      2.659229
  H      -1.945100     -6.379033      1.022911
  C      -4.962590      0.758894      2.506433
  C      -3.592929      0.114735      2.350504
  N      -3.589712     -1.230212      2.952649
  C      -2.486800     -2.100823      2.513694
  C      -1.214003     -1.701452      3.294094
  C       0.102454     -2.295173      2.849953
  F       0.208642     -3.650533      3.254788
  C      -8.339870     -0.964878      4.104078
  C      -8.520284     -2.404948      3.642840
  N      -7.216095     -3.050546      3.496900
  C      -7.257152     -4.477474      3.211847
  C      -7.959093     -5.356134      4.282826
  C      -7.371936     -5.208374      5.674897
  F      -7.553514     -6.399420      6.410102
  C      -0.507661     -3.269497      8.075170
  C      -0.598725     -4.033621      6.759399
  N      -1.954031     -4.002746      6.168753
  C      -2.988933     -5.062108      6.467724
  C      -2.578997     -6.079802      7.529996
  C      -3.772862     -6.919333      7.951217
  F      -3.354971     -7.886040      8.881644
  H      -4.967324      1.772036      2.085554
  H      -5.276876      0.816296      3.558355
  H      -5.719800      0.168794      1.967805
  H      -2.815954      0.725526      2.835275
  H      -3.334745      0.059859      1.275510
  H      -4.464676     -1.702255      2.692380
  H      -2.285275     -1.928027      1.434055
  H      -1.350469     -1.924030      4.363054
  H      -1.105878     -0.606767      3.212967
  H       0.229038     -2.271661      1.756099
  H       0.944009     -1.767323      3.320700
  H      -7.694828     -0.402017      3.414459
  H      -7.870188     -0.936794      5.100262
  H      -9.307362     -0.451797      4.179929
  H      -9.032030     -2.433788      2.666022
  H      -9.185563     -2.926702      4.361390
  H      -6.636873     -2.879760      4.326347
  H      -7.836342     -4.596941      2.275823
  H      -9.035407     -5.131187      4.286738
  H      -7.861643     -6.411745      3.986919
  H      -6.287543     -5.019527      5.637575
  H      -7.847638     -4.399839      6.251188
  H      -0.806679     -2.220377      7.936925
  H       0.523719     -3.282253      8.455648
  H      -1.152279     -3.704260      8.851362
  H       0.066055     -3.567255      6.017885
  H      -0.238491     -5.068480      6.889701
  H      -1.828000     -4.076890      5.152977
  H      -3.874974     -4.529184      6.852706
  H      -1.771368     -6.738821      7.180691
  H      -2.201498     -5.544686      8.411870
  H      -4.545495     -6.302508      8.436646
  H      -4.231309     -7.450291      7.102995
  N      -4.679414     -3.056637      4.906125
  N      -3.832089     -2.030313      5.475769
  H      -2.971257     -2.521997      5.891755
  H      -4.317106     -1.518266      6.223962
  H      -3.604469     -1.418085      4.608752
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.155566603846
  N      -2.848256     -3.530269      2.652413
  C      -2.266949     -4.300343      1.538720
  C      -2.198808     -5.770181      1.887525
  N      -3.477711     -6.195069      2.492667
  C      -4.539188     -6.427416      1.490128
  C      -5.902638     -6.222914      2.130126
  N      -5.894256     -5.005006      2.945790
  Mo     -4.211175     -4.453027      3.804265
  N      -3.409678     -5.639229      5.187633
  C      -2.680563     -6.822445      4.729032
  C      -3.309829     -7.323694      3.437892
  H      -2.729748     -7.637204      5.469323
  H      -1.605129     -6.602233      4.577393
  H      -4.309640     -7.721935      3.659250
  H      -2.709297     -8.132550      2.986065
  H      -6.655541     -6.133941      1.327140
  H      -6.192736     -7.105714      2.729865
  H      -4.401735     -5.685074      0.691740
  H      -4.448583     -7.432303      1.041016
  H      -1.243567     -3.964255      1.315922
  H      -2.858781     -4.129801      0.617805
  H      -1.405351     -5.922307      2.630198
  H      -1.957225     -6.383837      1.002207
  C      -4.958039      0.775879      2.580311
  C      -3.593534      0.119870      2.429778
  N      -3.612241     -1.256578      2.957438
  C      -2.495523     -2.112127      2.510128
  C      -1.221824     -1.712334      3.284026
  C       0.080400     -2.342287      2.843639
  F       0.158918     -3.688466      3.276079
  C      -8.347034     -0.963206      4.039279
  C      -8.515120     -2.413077      3.605725
  N      -7.208382     -3.055852      3.476020
  C      -7.244316     -4.486857      3.207985
  C      -7.957663     -5.355112      4.284136
  C      -7.375562     -5.189353      5.674253
  F      -7.578309     -6.368482      6.426663
  C      -0.495254     -3.257520      8.072428
  C      -0.577177     -4.027358      6.757588
  N      -1.928317     -4.000213      6.158755
  C      -2.968663     -5.044228      6.460373
  C      -2.568987     -6.068883      7.522990
  C      -3.771933     -6.895132      7.944323
  F      -3.369037     -7.855955      8.885955
  H      -4.929324      1.812093      2.221546
  H      -5.289578      0.782824      3.628801
  H      -5.715203      0.236774      1.991289
  H      -2.830195      0.697113      2.973208
  H      -3.295132      0.112060      1.364390
  H      -4.481634     -1.713508      2.652332
  H      -2.308753     -1.919110      1.431352
  H      -1.359662     -1.911150      4.356765
  H      -1.094603     -0.621633      3.184268
  H       0.199305     -2.344362      1.748835
  H       0.935246     -1.819930      3.296583
  H      -7.709298     -0.409141      3.334674
  H      -7.880244     -0.907676      5.035384
  H      -9.320123     -0.458935      4.100094
  H      -9.024531     -2.463218      2.628694
  H      -9.179695     -2.924935      4.331745
  H      -6.636411     -2.877860      4.308983
  H      -7.822664     -4.615878      2.271670
  H      -9.032755     -5.125517      4.285124
  H      -7.869982     -6.413482      3.996639
  H      -6.289287     -5.012054      5.655608
  H      -7.849040     -4.366501      6.232847
  H      -0.797285     -2.210645      7.924767
  H       0.531808     -3.266541      8.463886
  H      -1.147601     -3.691290      8.842561
  H       0.092104     -3.561921      6.020076
  H      -0.210685     -5.059814      6.894837
  H      -1.795182     -4.076588      5.141502
  H      -3.851427     -4.508110      6.849625
  H      -1.766439     -6.734429      7.174910
  H      -2.187293     -5.539455      8.406516
  H      -4.541876     -6.266620      8.419057
  H      -4.229283     -7.431345      7.098647
  N      -4.672073     -3.063058      4.913081
  N      -3.838888     -2.041825      5.507519
  H      -2.968117     -2.530037      5.927796
  H      -4.348094     -1.545897      6.253971
  H      -3.625101     -1.399012      4.624765
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.156708880962
  N      -2.867905     -3.523370      2.655493
  C      -2.299144     -4.289510      1.529956
  C      -2.212843     -5.759188      1.874305
  N      -3.483007     -6.193695      2.489118
  C      -4.550279     -6.439897      1.494684
  C      -5.909650     -6.248521      2.147101
  N      -5.905863     -5.025279      2.956272
  Mo     -4.223727     -4.462349      3.810730
  N      -3.403478     -5.641959      5.190021
  C      -2.666684     -6.817892      4.722656
  C      -3.298523     -7.321229      3.433583
  H      -2.703955     -7.636944      5.459058
  H      -1.594186     -6.586673      4.566471
  H      -4.293163     -7.730095      3.659719
  H      -2.692104     -8.123559      2.978392
  H      -6.671683     -6.172290      1.351509
  H      -6.183119     -7.132465      2.753027
  H      -4.428215     -5.697246      0.694082
  H      -4.453171     -7.444449      1.046141
  H      -1.284481     -3.944277      1.285130
  H      -2.909724     -4.125844      0.620062
  H      -1.410807     -5.906688      2.609127
  H      -1.975043     -6.368331      0.984811
  C      -4.911919      0.824511      2.635166
  C      -3.555129      0.153960      2.483790
  N      -3.604028     -1.236694      2.976587
  C      -2.502524     -2.107899      2.515417
  C      -1.221483     -1.719841      3.281061
  C       0.065586     -2.396038      2.862120
  F       0.105876     -3.733307      3.327332
  C      -8.345982     -0.968575      3.990553
  C      -8.523530     -2.425013      3.582878
  N      -7.219599     -3.076666      3.471366
  C      -7.257902     -4.508547      3.210899
  C      -7.974723     -5.375773      4.287314
  C      -7.400830     -5.210775      5.681550
  F      -7.618388     -6.386427      6.436519
  C      -0.503355     -3.229087      8.059202
  C      -0.572774     -4.007555      6.749010
  N      -1.921470     -3.999249      6.144412
  C      -2.956425     -5.042540      6.458909
  C      -2.549266     -6.061203      7.524106
  C      -3.746402     -6.893446      7.949104
  F      -3.340500     -7.838536      8.906443
  H      -4.859123      1.871838      2.311561
  H      -5.253207      0.806274      3.680818
  H      -5.671387      0.318071      2.021210
  H      -2.793933      0.706935      3.054481
  H      -3.239258      0.165598      1.423663
  H      -4.480370     -1.666901      2.654915
  H      -2.327122     -1.906411      1.436289
  H      -1.366762     -1.888177      4.358537
  H      -1.064666     -0.635740      3.154898
  H       0.189678     -2.427271      1.768249
  H       0.932257     -1.884715      3.305294
  H      -7.700379     -0.434331      3.277528
  H      -7.885155     -0.896630      4.988426
  H      -9.315769     -0.455214      4.033595
  H      -9.027159     -2.487436      2.603556
  H      -9.196394     -2.920575      4.312826
  H      -6.653068     -2.895060      4.307872
  H      -7.833247     -4.638796      2.273267
  H      -9.049822     -5.145771      4.282888
  H      -7.886001     -6.434686      4.001396
  H      -6.312097     -5.040610      5.668098
  H      -7.873122     -4.383972      6.234968
  H      -0.815214     -2.185753      7.903151
  H       0.521905     -3.225963      8.455382
  H      -1.155655     -3.663857      8.829590
  H       0.093317     -3.538485      6.010826
  H      -0.194468     -5.034682      6.893928
  H      -1.789605     -4.081915      5.128825
  H      -3.839291     -4.509286      6.851072
  H      -1.741989     -6.722907      7.178715
  H      -2.170265     -5.525176      8.405536
  H      -4.525407     -6.265446      8.410169
  H      -4.192674     -7.444964      7.107228
  N      -4.684237     -3.083381      4.931855
  N      -3.844853     -2.046833      5.479917
  H      -2.974886     -2.521349      5.899035
  H      -4.343366     -1.521277      6.207824
  H      -3.644662     -1.453324      4.543763
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.157407355400
  N      -2.878715     -3.526297      2.643303
  C      -2.323735     -4.293258      1.509033
  C      -2.223959     -5.762226      1.857423
  N      -3.486538     -6.201288      2.485155
  C      -4.560123     -6.464396      1.499178
  C      -5.915915     -6.276480      2.161520
  N      -5.912995     -5.041533      2.956154
  Mo     -4.230086     -4.469109      3.806427
  N      -3.398060     -5.641108      5.188330
  C      -2.652685     -6.812710      4.718880
  C      -3.287779     -7.323934      3.434296
  H      -2.679696     -7.632195      5.455678
  H      -1.583191     -6.571754      4.558370
  H      -4.277867     -7.739888      3.667314
  H      -2.677525     -8.123378      2.979463
  H      -6.686957     -6.216439      1.373549
  H      -6.175334     -7.155708      2.780300
  H      -4.449423     -5.727220      0.692058
  H      -4.458926     -7.471858      1.058452
  H      -1.316752     -3.942361      1.242361
  H      -2.951700     -4.139065      0.609607
  H      -1.414702     -5.901785      2.586029
  H      -1.990730     -6.372627      0.967622
  C      -4.870101      0.848344      2.727117
  C      -3.519850      0.169917      2.559129
  N      -3.593044     -1.238645      2.999864
  C      -2.504375     -2.112928      2.510192
  C      -1.213903     -1.736571      3.265574
  C       0.062520     -2.435129      2.847214
  F       0.079361     -3.775768      3.305549
  C      -8.351522     -0.975223      3.950368
  C      -8.530753     -2.438043      3.565709
  N      -7.226805     -3.089899      3.458878
  C      -7.266997     -4.522306      3.202778
  C      -7.986320     -5.381867      4.282393
  C      -7.420277     -5.209371      5.679795
  F      -7.656036     -6.374753      6.445411
  C      -0.527942     -3.188962      8.052548
  C      -0.574259     -3.981825      6.750627
  N      -1.913598     -3.993438      6.128216
  C      -2.946660     -5.034671      6.452794
  C      -2.535532     -6.047300      7.522046
  C      -3.727569     -6.887739      7.943916
  F      -3.322586     -7.815115      8.920184
  H      -4.798491      1.908106      2.449134
  H      -5.216792      0.793708      3.769609
  H      -5.632291      0.379242      2.088225
  H      -2.759352      0.692122      3.158784
  H      -3.192571      0.216311      1.503728
  H      -4.475611     -1.642232      2.662658
  H      -2.344301     -1.895033      1.431911
  H      -1.356264     -1.895445      4.345706
  H      -1.039521     -0.656374      3.130625
  H       0.189708     -2.462991      1.753738
  H       0.937007     -1.939864      3.293289
  H      -7.710982     -0.452621      3.225103
  H      -7.885887     -0.886676      4.944581
  H      -9.321845     -0.461554      3.988842
  H      -9.037451     -2.514414      2.588879
  H      -9.201578     -2.924128      4.304334
  H      -6.662760     -2.906620      4.297248
  H      -7.841740     -4.654548      2.265611
  H      -9.061409     -5.150234      4.271747
  H      -7.896129     -6.442661      4.003041
  H      -6.329265     -5.050415      5.668243
  H      -7.889173     -4.373279      6.221391
  H      -0.844205     -2.149089      7.880595
  H       0.491923     -3.175373      8.462057
  H      -1.188205     -3.618938      8.819303
  H       0.095923     -3.514088      6.015209
  H      -0.189253     -5.003892      6.911659
  H      -1.777620     -4.083407      5.115200
  H      -3.830233     -4.502580      6.844777
  H      -1.721421     -6.704051      7.182203
  H      -2.163928     -5.504754      8.403049
  H      -4.520019     -6.262405      8.385612
  H      -4.155605     -7.455918      7.103698
  N      -4.682157     -3.093735      4.934265
  N      -3.852191     -2.040968      5.463595
  H      -2.979117     -2.502099      5.875566
  H      -4.353740     -1.502139      6.179577
  H      -3.666791     -1.467678      4.492738
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.158038502322
  N      -2.884896     -3.527240      2.628437
  C      -2.339953     -4.295211      1.489055
  C      -2.230697     -5.763475      1.843190
  N      -3.486954     -6.203575      2.482460
  C      -4.567990     -6.476434      1.504168
  C      -5.918404     -6.287768      2.177824
  N      -5.912338     -5.043271      2.962533
  Mo     -4.226044     -4.469114      3.807480
  N      -3.389228     -5.646759      5.188072
  C      -2.638303     -6.814882      4.713976
  C      -3.278535     -7.325812      3.432021
  H      -2.659523     -7.637567      5.447972
  H      -1.570652     -6.568141      4.552564
  H      -4.265501     -7.745277      3.671566
  H      -2.668605     -8.123746      2.974263
  H      -6.700086     -6.238909      1.400217
  H      -6.164837     -7.162914      2.807458
  H      -4.466011     -5.743284      0.692386
  H      -4.467080     -7.486192      1.069231
  H      -1.339436     -3.938741      1.205148
  H      -2.981808     -4.151211      0.598131
  H      -1.416145     -5.895525      2.567499
  H      -2.001847     -6.376503      0.954205
  C      -4.861965      0.860387      2.754467
  C      -3.516298      0.177491      2.575347
  N      -3.606791     -1.239204      2.988964
  C      -2.518313     -2.112192      2.493764
  C      -1.228971     -1.724238      3.246515
  C       0.050512     -2.428774      2.844687
  F       0.060183     -3.770029      3.304862
  C      -8.360727     -0.968678      3.901705
  C      -8.534432     -2.442827      3.559819
  N      -7.227415     -3.088369      3.451612
  C      -7.269252     -4.521694      3.203721
  C      -7.983089     -5.372980      4.291550
  C      -7.419657     -5.194533      5.690845
  F      -7.672151     -6.350057      6.465705
  C      -0.550841     -3.187085      8.072781
  C      -0.570261     -3.986367      6.775166
  N      -1.895652     -4.008110      6.125175
  C      -2.936680     -5.043876      6.450177
  C      -2.528495     -6.055898      7.520933
  C      -3.720723     -6.900603      7.933004
  F      -3.324053     -7.815814      8.925557
  H      -4.776432      1.926362      2.502176
  H      -5.209709      0.787020      3.795414
  H      -5.627171      0.414788      2.103482
  H      -2.757037      0.681481      3.192145
  H      -3.181082      0.245370      1.523430
  H      -4.490681     -1.629117      2.641482
  H      -2.361515     -1.889435      1.415644
  H      -1.371289     -1.868157      4.329254
  H      -1.051820     -0.646880      3.094701
  H       0.191228     -2.457808      1.752947
  H       0.921433     -1.934521      3.299004
  H      -7.738511     -0.462112      3.150820
  H      -7.878922     -0.848182      4.884735
  H      -9.335482     -0.462219      3.941501
  H      -9.053016     -2.547397      2.591685
  H      -9.192798     -2.915640      4.318674
  H      -6.659994     -2.897854      4.287073
  H      -7.847429     -4.657213      2.269940
  H      -9.058874     -5.142066      4.279834
  H      -7.889409     -6.435655      4.019180
  H      -6.326376     -5.047192      5.675551
  H      -7.884437     -4.350369      6.222521
  H      -0.862228     -2.147334      7.889089
  H       0.461346     -3.172730      8.500841
  H      -1.226152     -3.611963      8.829630
  H       0.110898     -3.519400      6.049065
  H      -0.189497     -5.007660      6.947851
  H      -1.751385     -4.096776      5.115358
  H      -3.817056     -4.508089      6.843728
  H      -1.710249     -6.711053      7.186305
  H      -2.164086     -5.511327      8.404054
  H      -4.524996     -6.276334      8.354804
  H      -4.130052     -7.479395      7.090884
  N      -4.661621     -3.097409      4.946629
  N      -3.824940     -2.053022      5.476121
  H      -2.948739     -2.522578      5.887184
  H      -4.319794     -1.497656      6.182794
  H      -3.615156     -1.484106      4.494590
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5708.717417777350
  N      -2.895702     -3.529577      2.611157
  C      -2.361341     -4.294716      1.467175
  C      -2.239458     -5.760259      1.824816
  N      -3.487151     -6.205844      2.475558
  C      -4.573846     -6.490801      1.507208
  C      -5.920353     -6.305308      2.191326
  N      -5.915841     -5.053232      2.964100
  Mo     -4.229114     -4.474165      3.802780
  N      -3.378909     -5.649311      5.182903
  C      -2.617884     -6.807132      4.701761
  C      -3.262165     -7.324416      3.425050
  H      -2.625897     -7.631196      5.434605
  H      -1.554433     -6.548438      4.533647
  H      -4.243224     -7.752625      3.671589
  H      -2.647381     -8.116927      2.964122
  H      -6.711375     -6.269282      1.422930
  H      -6.152379     -7.175066      2.833281
  H      -4.481451     -5.761222      0.691351
  H      -4.468704     -7.502623      1.078776
  H      -1.366860     -3.931145      1.169397
  H      -3.017044     -4.158372      0.585184
  H      -1.419176     -5.883286      2.543659
  H      -2.014571     -6.375238      0.936277
  C      -4.849714      0.860081      2.831342
  C      -3.508521      0.176204      2.618924
  N      -3.599759     -1.249040      3.003849
  C      -2.522368     -2.119308      2.480705
  C      -1.217526     -1.741232      3.215179
  C       0.046896     -2.469338      2.811533
  F       0.039154     -3.806358      3.281743
  C      -8.336192     -0.957037      3.860986
  C      -8.517143     -2.437966      3.555739
  N      -7.214165     -3.092541      3.447718
  C      -7.270146     -4.526329      3.202547
  C      -7.988106     -5.368563      4.291581
  C      -7.431069     -5.184134      5.692302
  F      -7.706085     -6.327302      6.475951
  C      -0.611499     -3.144436      8.085612
  C      -0.583105     -3.957575      6.797404
  N      -1.889870     -4.004462      6.115705
  C      -2.928586     -5.044903      6.440833
  C      -2.515237     -6.052707      7.513433
  C      -3.702410     -6.906433      7.921483
  F      -3.306744     -7.803610      8.930272
  H      -4.763432      1.931058      2.603722
  H      -5.184407      0.763857      3.874122
  H      -5.624669      0.432880      2.179827
  H      -2.740206      0.662913      3.237642
  H      -3.186835      0.267258      1.565277
  H      -4.491680     -1.630134      2.666032
  H      -2.382354     -1.889812      1.402240
  H      -1.350136     -1.868108      4.301557
  H      -1.022116     -0.670382      3.044770
  H       0.182271     -2.508624      1.719480
  H       0.927602     -1.986429      3.258624
  H      -7.724858     -0.470681      3.088806
  H      -7.838969     -0.814523      4.832994
  H      -9.308686     -0.447489      3.903699
  H      -9.045814     -2.562097      2.595487
  H      -9.168717     -2.891621      4.331304
  H      -6.646230     -2.904601      4.282490
  H      -7.848580     -4.661121      2.268763
  H      -9.062872     -5.133619      4.274838
  H      -7.895924     -6.432808      4.025688
  H      -6.337312     -5.052750      5.680999
  H      -7.889111     -4.328206      6.210854
  H      -0.927903     -2.110334      7.883297
  H       0.388257     -3.115025      8.540885
  H      -1.302764     -3.568071      8.827731
  H       0.109917     -3.488545      6.083760
  H      -0.196185     -4.972796      6.988750
  H      -1.732117     -4.094917      5.107821
  H      -3.810654     -4.510035      6.833446
  H      -1.690512     -6.701243      7.182445
  H      -2.159798     -5.504517      8.397332
  H      -4.519715     -6.288002      8.325756
  H      -4.093635     -7.501346      7.082502
  N      -4.660361     -3.110852      4.951058
  N      -3.831888     -2.069334      5.492243
  H      -2.935929     -2.534632      5.884773
  H      -4.334453     -1.531718      6.205386
  H      -3.645742     -1.475060      4.506442
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5616.387030149538
  N      -2.904091     -3.533648      2.598237
  C      -2.371928     -4.294781      1.456140
  C      -2.243465     -5.756464      1.817006
  N      -3.486264     -6.207488      2.471485
  C      -4.573830     -6.496681      1.508155
  C      -5.920157     -6.314708      2.193940
  N      -5.920353     -5.061984      2.961515
  Mo     -4.235062     -4.478242      3.796906
  N      -3.372681     -5.650169      5.176631
  C      -2.604325     -6.797732      4.690696
  C      -3.249939     -7.322228      3.418717
  H      -2.602487     -7.620200      5.424907
  H      -1.544401     -6.530331      4.516024
  H      -4.226513     -7.757122      3.668512
  H      -2.630671     -8.109610      2.954413
  H      -6.713986     -6.283733      1.428341
  H      -6.145871     -7.181028      2.842101
  H      -4.483451     -5.767805      0.691789
  H      -4.462979     -7.509127      1.083314
  H      -1.377176     -3.927498      1.159897
  H      -3.030550     -4.159856      0.575915
  H      -1.422185     -5.872277      2.534733
  H      -2.018390     -6.373474      0.929921
  C      -4.848106      0.843546      2.897128
  C      -3.509784      0.162357      2.646225
  N      -3.586091     -1.266749      3.018367
  C      -2.520606     -2.131175      2.468947
  C      -1.197570     -1.770966      3.185981
  C       0.051155     -2.510007      2.764930
  F       0.037016     -3.845556      3.233186
  C      -8.297464     -0.942740      3.843391
  C      -8.488351     -2.425321      3.557157
  N      -7.192652     -3.095339      3.447179
  C      -7.268243     -4.530465      3.203316
  C      -7.992784     -5.361971      4.291664
  C      -7.436979     -5.173395      5.690700
  F      -7.726718     -6.305934      6.480351
  C      -0.669922     -3.105122      8.100524
  C      -0.604413     -3.921020      6.814694
  N      -1.896606     -3.989334      6.113472
  C      -2.926142     -5.042906      6.431538
  C      -2.505000     -6.049371      7.502891
  C      -3.685647     -6.913706      7.908712
  F      -3.284227     -7.803226      8.919958
  H      -4.775955      1.915297      2.675903
  H      -5.162348      0.735624      3.943954
  H      -5.634721      0.416694      2.258312
  H      -2.725822      0.641688      3.249550
  H      -3.217884      0.267650      1.586617
  H      -4.486538     -1.650987      2.702374
  H      -2.393993     -1.903788      1.389729
  H      -1.318964     -1.896313      4.273916
  H      -0.988242     -0.704203      3.011172
  H       0.173536     -2.549177      1.671269
  H       0.941165     -2.038780      3.205040
  H      -7.689135     -0.469903      3.060805
  H      -7.790178     -0.792465      4.808539
  H      -9.264461     -0.426250      3.890871
  H      -9.023591     -2.556945      2.601771
  H      -9.136894     -2.864259      4.341939
  H      -6.623061     -2.912484      4.279611
  H      -7.846203     -4.664827      2.268488
  H      -9.064986     -5.118400      4.272236
  H      -7.908253     -6.427697      4.031561
  H      -6.345536     -5.055757      5.683104
  H      -7.886068     -4.306913      6.200257
  H      -1.010181     -2.080400      7.897009
  H       0.325821     -3.048890      8.561858
  H      -1.354286     -3.548976      8.847198
  H       0.091298     -3.440322      6.111282
  H      -0.201547     -4.928909      7.011826
  H      -1.725096     -4.080212      5.105927
  H      -3.813834     -4.513160      6.821497
  H      -1.674501     -6.688374      7.171053
  H      -2.157510     -5.501500      8.388652
  H      -4.510680     -6.305122      8.310449
  H      -4.068964     -7.515918      7.072028
  N      -4.670359     -3.119601      4.946561
  N      -3.865945     -2.074301      5.507675
  H      -2.957238     -2.529378      5.896031
  H      -4.391710     -1.563687      6.225715
  H      -3.700219     -1.443096      4.534947
82
Coordinates from ORCA-job /scratch/magstr/orcajob__5661779-mJwS/orca E -5709.147730251940
  N      -2.920650     -3.528987      2.601530
  C      -2.383426     -4.282805      1.460310
  C      -2.250289     -5.740357      1.820046
  N      -3.489371     -6.203161      2.473060
  C      -4.573100     -6.496485      1.511879
  C      -5.921270     -6.326518      2.195592
  N      -5.934814     -5.078237      2.964681
  Mo     -4.258216     -4.486096      3.802524
  N      -3.378813     -5.651868      5.174620
  C      -2.601987     -6.788668      4.686024
  C      -3.241823     -7.317902      3.415234
  H      -2.590429     -7.610790      5.420691
  H      -1.545383     -6.509792      4.507783
  H      -4.213711     -7.763205      3.663814
  H      -2.615217     -8.097789      2.947572
  H      -6.713546     -6.299454      1.427905
  H      -6.141775     -7.195284      2.841837
  H      -4.487951     -5.764220      0.698080
  H      -4.452160     -7.506740      1.084616
  H      -1.387030     -3.913114      1.168600
  H      -3.040129     -4.145191      0.578592
  H      -1.430171     -5.852570      2.539243
  H      -2.020327     -6.354216      0.931952
  C      -4.822549      0.867629      2.899328
  C      -3.491237      0.168687      2.646120
  N      -3.576835     -1.259365      3.016299
  C      -2.526012     -2.131141      2.464370
  C      -1.194899     -1.787085      3.178520
  C       0.043000     -2.539211      2.758626
  F       0.013631     -3.871555      3.228448
  C      -8.260305     -0.942090      3.829966
  C      -8.474908     -2.422669      3.552192
  N      -7.190853     -3.116190      3.446831
  C      -7.278193     -4.555102      3.207459
  C      -8.008475     -5.387534      4.291242
  C      -7.455022     -5.199674      5.689159
  F      -7.747421     -6.328755      6.477429
  C      -0.604062     -3.074885      8.112462
  C      -0.620306     -3.881166      6.806550
  N      -1.914360     -3.969204      6.113210
  C      -2.934907     -5.040849      6.430536
  C      -2.508985     -6.055262      7.501989
  C      -3.693200     -6.925760      7.896967
  F      -3.297540     -7.820956      8.902275
  H      -4.743260      1.937374      2.678509
  H      -5.139547      0.763216      3.944824
  H      -5.613158      0.447235      2.259411
  H      -2.699510      0.636877      3.247031
  H      -3.203878      0.273023      1.586265
  H      -4.483918     -1.636683      2.704507
  H      -2.397827     -1.910816      1.385285
  H      -1.317939     -1.909777      4.266111
  H      -0.971540     -0.723907      3.002048
  H       0.165460     -2.582080      1.665124
  H       0.937610     -2.077802      3.199266
  H      -7.641414     -0.484438      3.045054
  H      -7.752189     -0.794515      4.794738
  H      -9.216349     -0.408214      3.873335
  H      -9.010136     -2.550397      2.596330
  H      -9.131021     -2.845445      4.337557
  H      -6.621371     -2.936864      4.277245
  H      -7.854258     -4.689640      2.270678
  H      -9.079305     -5.141439      4.268432
  H      -7.926752     -6.452955      4.031375
  H      -6.365295     -5.084880      5.684377
  H      -7.902187     -4.330160      6.196197
  H      -0.953666     -2.045611      7.952994
  H       0.428177     -3.025457      8.489223
  H      -1.255079     -3.557920      9.031003
  H       0.031394     -3.385665      6.073197
  H      -0.190640     -4.884996      6.991316
  H      -1.744131     -4.058947      5.104982
  H      -3.827746     -4.518881      6.821893
  H      -1.675470     -6.688750      7.169660
  H      -2.167398     -5.513938      8.393778
  H      -4.521549     -6.322778      8.299246
  H      -4.073328     -7.523543      7.055754
  N      -4.703757     -3.135827      4.957018
  N      -3.927257     -2.074734      5.513294
  H      -3.013115     -2.503953      5.912756
  H      -4.479110     -1.582911      6.228700
  H      -3.767488     -1.416839      4.561662
