80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.701313232931
  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      -3.307862     -2.358841      6.358856
  H      -3.672429     -1.413265      6.198689
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.763002999328
  N      -2.602913     -3.528439      2.932334
  C      -1.874475     -4.295433      1.933328
  C      -2.075261     -5.790181      2.184821
  N      -3.475010     -6.054237      2.556899
  C      -4.333759     -6.094053      1.358019
  C      -5.763934     -5.714760      1.735198
  N      -5.734999     -4.597403      2.666229
  Mo     -4.119990     -4.461028      3.840926
  N      -3.870742     -5.878682      5.320679
  C      -3.161575     -7.038253      4.798084
  C      -3.598373     -7.286098      3.354754
  H      -3.385090     -7.949999      5.374627
  H      -2.064423     -6.891355      4.835006
  H      -4.657576     -7.562353      3.374568
  H      -3.018802     -8.109578      2.916495
  H      -6.320983     -5.452520      0.821090
  H      -6.276077     -6.587553      2.180196
  H      -3.955954     -5.341551      0.658521
  H      -4.301960     -7.079115      0.875382
  H      -0.794921     -4.080857      1.966178
  H      -2.224372     -4.026853      0.917466
  H      -1.441153     -6.080942      3.027903
  H      -1.777400     -6.375869      1.305720
  C      -5.688847     -0.301110      1.373123
  C      -4.268595     -0.855616      1.380029
  N      -3.980753     -1.584324      2.615934
  C      -2.594389     -2.098583      2.691104
  C      -1.826045     -1.293134      3.781667
  C      -0.324659     -1.267516      3.544914
  F       0.181358     -2.565568      3.602415
  C      -7.476673     -0.701182      4.637831
  C      -7.953646     -2.050958      4.110991
  N      -6.846875     -2.747624      3.482051
  C      -7.038127     -4.111059      3.030588
  C      -7.669352     -5.053235      4.124518
  C      -6.711518     -4.999594      5.282455
  F      -6.578210     -6.214665      5.946608
  C      -0.519115     -3.456035      7.556464
  C      -0.931233     -4.287116      6.335696
  N      -2.370902     -4.205676      6.049239
  C      -3.312027     -5.277734      6.499284
  C      -2.764434     -6.248139      7.559590
  C      -3.915464     -7.029881      8.182287
  F      -3.411761     -8.052737      8.959540
  H      -5.921614      0.104809      0.389022
  H      -5.787795      0.495070      2.114074
  H      -6.397497     -1.091060      1.622928
  H      -3.553304     -0.026766      1.293734
  H      -4.127136     -1.505340      0.495128
  H      -4.563638     -2.426613      2.626390
  H      -2.076682     -1.886591      1.735285
  H      -2.021348     -1.741067      4.754813
  H      -2.198659     -0.264625      3.781780
  H      -0.072098     -0.882223      2.549990
  H       0.199655     -0.697902      4.320419
  H      -7.088268     -0.090551      3.820367
  H      -6.677447     -0.847753      5.369496
  H      -8.302192     -0.174854      5.115353
  H      -8.749396     -1.900222      3.369122
  H      -8.395012     -2.613255      4.954293
  H      -6.061991     -2.779786      4.122137
  H      -7.720684     -4.104204      2.158802
  H      -8.686642     -4.739384      4.367581
  H      -7.715329     -6.074811      3.737411
  H      -5.715705     -4.792860      4.781524
  H      -6.963516     -4.260934      6.056263
  H      -0.819091     -2.415995      7.420400
  H       0.562506     -3.500397      7.677578
  H      -0.991995     -3.829154      8.465310
  H      -0.404805     -3.894986      5.458889
  H      -0.603121     -5.325767      6.476685
  H      -2.531029     -4.278026      5.027270
  H      -4.146133     -4.749753      7.008510
  H      -2.053838     -6.960880      7.132535
  H      -2.251884     -5.679327      8.339734
  H      -4.525907     -6.394573      8.836506
  H      -4.555328     -7.482430      7.414448
  N      -3.661765     -3.134917      5.439349
  N      -3.589309     -2.225911      6.308235
  H      -4.059163     -1.366057      5.975876
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.798952313390
  N      -2.612051     -3.534632      2.935653
  C      -1.890012     -4.303899      1.923893
  C      -2.079165     -5.795234      2.173001
  N      -3.480477     -6.071380      2.557361
  C      -4.355475     -6.108997      1.360076
  C      -5.780377     -5.740980      1.750605
  N      -5.750081     -4.620728      2.687060
  Mo     -4.128495     -4.476306      3.858685
  N      -3.844130     -5.913330      5.321165
  C      -3.128538     -7.071658      4.786824
  C      -3.586620     -7.316016      3.354414
  H      -3.340441     -7.989299      5.361899
  H      -2.031019     -6.921954      4.813316
  H      -4.646487     -7.600058      3.382525
  H      -3.007339     -8.134159      2.900479
  H      -6.344440     -5.476696      0.840056
  H      -6.289216     -6.617122      2.195716
  H      -3.984995     -5.350371      0.659985
  H      -4.318188     -7.093780      0.871957
  H      -0.809682     -4.087990      1.950885
  H      -2.246741     -4.029955      0.911581
  H      -1.436115     -6.089196      3.011901
  H      -1.787218     -6.380224      1.288564
  C      -5.630399     -0.197348      1.403126
  C      -4.222541     -0.786020      1.377427
  N      -3.945173     -1.529831      2.610119
  C      -2.572411     -2.091988      2.683179
  C      -1.766220     -1.304555      3.755991
  C      -0.267340     -1.321511      3.510545
  F       0.219464     -2.642039      3.580801
  C      -7.524631     -0.675097      4.579100
  C      -8.002010     -2.042579      4.094051
  N      -6.886004     -2.751412      3.485935
  C      -7.067316     -4.133683      3.055584
  C      -7.699733     -5.069943      4.154541
  C      -6.762091     -5.021139      5.331784
  F      -6.645480     -6.236305      6.003555
  C      -0.537662     -3.406611      7.597104
  C      -0.914696     -4.239201      6.367165
  N      -2.360887     -4.214343      6.069661
  C      -3.290598     -5.315415      6.508700
  C      -2.721459     -6.276025      7.560571
  C      -3.855008     -7.085514      8.178427
  F      -3.320794     -8.107774      8.959111
  H      -5.875130      0.229054      0.424584
  H      -5.706454      0.592836      2.160703
  H      -6.356251     -0.977909      1.655066
  H      -3.481107      0.022553      1.288389
  H      -4.111133     -1.430093      0.481596
  H      -4.566146     -2.345085      2.621500
  H      -2.054588     -1.906379      1.721091
  H      -1.964235     -1.731805      4.740604
  H      -2.109861     -0.262431      3.746750
  H      -0.012197     -0.950102      2.507398
  H       0.274886     -0.750713      4.276745
  H      -7.129617     -0.086302      3.740655
  H      -6.724282     -0.796700      5.321062
  H      -8.352188     -0.128305      5.041547
  H      -8.796778     -1.917232      3.342843
  H      -8.448506     -2.584558      4.951078
  H      -6.096397     -2.752737      4.136824
  H      -7.743730     -4.136696      2.180458
  H      -8.721269     -4.749278      4.385330
  H      -7.742976     -6.097387      3.772238
  H      -5.754669     -4.818797      4.839568
  H      -7.012302     -4.276487      6.099988
  H      -0.871405     -2.371285      7.470865
  H       0.549107     -3.415110      7.724842
  H      -1.001855     -3.804220      8.505933
  H      -0.400560     -3.820968      5.492414
  H      -0.561274     -5.273056      6.494933
  H      -2.493632     -4.281324      5.046103
  H      -4.133380     -4.805692      7.013892
  H      -1.991780     -6.972663      7.129609
  H      -2.219574     -5.697505      8.345329
  H      -4.481196     -6.462570      8.833925
  H      -4.486009     -7.548347      7.405933
  N      -3.729152     -3.133303      5.441687
  N      -3.793726     -2.200847      6.255613
  H      -4.308510     -1.403957      5.836813
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.824496418599
  N      -2.617776     -3.539083      2.937252
  C      -1.901973     -4.309535      1.914608
  C      -2.081915     -5.798649      2.161841
  N      -3.484290     -6.083354      2.556389
  C      -4.373322     -6.116853      1.362670
  C      -5.792874     -5.754051      1.765996
  N      -5.756890     -4.631769      2.705964
  Mo     -4.130786     -4.482934      3.872055
  N      -3.817594     -5.936565      5.316208
  C      -3.100761     -7.095201      4.774418
  C      -3.577993     -7.337128      3.351700
  H      -3.305012     -8.015212      5.350163
  H      -2.003461     -6.945344      4.792931
  H      -4.638116     -7.624521      3.386177
  H      -3.002208     -8.151084      2.883443
  H      -6.363228     -5.486108      0.859780
  H      -6.301467     -6.630283      2.212133
  H      -4.006691     -5.354788      0.662728
  H      -4.333325     -7.100755      0.870504
  H      -0.821762     -4.090524      1.936079
  H      -2.265551     -4.031210      0.906160
  H      -1.432680     -6.096536      2.996270
  H      -1.796627     -6.383728      1.273859
  C      -5.590089     -0.143231      1.418940
  C      -4.189406     -0.747833      1.379580
  N      -3.923454     -1.502806      2.610873
  C      -2.560189     -2.089324      2.680037
  C      -1.728281     -1.316156      3.738157
  C      -0.233255     -1.353533      3.484480
  F       0.248640     -2.685700      3.559811
  C      -7.560336     -0.655611      4.540140
  C      -8.030418     -2.034244      4.079363
  N      -6.903528     -2.748941      3.490365
  C      -7.082437     -4.141404      3.076778
  C      -7.720008     -5.066044      4.177624
  C      -6.802104     -5.021866      5.371803
  F      -6.703628     -6.235808      6.051628
  C      -0.555163     -3.378061      7.638115
  C      -0.895956     -4.209826      6.399895
  N      -2.342815     -4.225341      6.085507
  C      -3.267563     -5.343666      6.511910
  C      -2.684892     -6.298109      7.556218
  C      -3.805298     -7.127240      8.169834
  F      -3.249490     -8.148280      8.952002
  H      -5.839309      0.298251      0.445197
  H      -5.661447      0.638952      2.188518
  H      -6.325176     -0.921119      1.664352
  H      -3.433019      0.048848      1.294520
  H      -4.090198     -1.384909      0.476266
  H      -4.568317     -2.300171      2.620902
  H      -2.047009     -1.920859      1.712135
  H      -1.925138     -1.730500      4.731399
  H      -2.054764     -0.266550      3.724920
  H       0.020467     -0.989118      2.477013
  H       0.319658     -0.781286      4.243211
  H      -7.156798     -0.079679      3.693942
  H      -6.764729     -0.757722      5.293857
  H      -8.392250     -0.097883      4.987443
  H      -8.819586     -1.928344      3.317531
  H      -8.484253     -2.564159      4.941498
  H      -6.114974     -2.729269      4.148585
  H      -7.751862     -4.150727      2.197653
  H      -8.743128     -4.735532      4.396069
  H      -7.764817     -6.097584      3.801030
  H      -5.787264     -4.828838      4.894096
  H      -7.048842     -4.269277      6.132901
  H      -0.912617     -2.347671      7.516839
  H       0.532330     -3.359113      7.779862
  H      -1.018060     -3.792668      8.543061
  H      -0.387247     -3.774281      5.529655
  H      -0.525182     -5.240311      6.519740
  H      -2.446123     -4.285534      5.062362
  H      -4.117228     -4.844262      7.011772
  H      -1.941992     -6.981885      7.122184
  H      -2.190768     -5.713844      8.343944
  H      -4.442541     -6.515349      8.826623
  H      -4.429952     -7.597690      7.395491
  N      -3.798559     -3.125413      5.426607
  N      -3.962274     -2.190431      6.193321
  H      -4.499228     -1.433532      5.721098
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.844722946675
  N      -2.623709     -3.544323      2.936532
  C      -1.914816     -4.314964      1.904670
  C      -2.085810     -5.802618      2.151388
  N      -3.487361     -6.094208      2.555919
  C      -4.389149     -6.125055      1.368493
  C      -5.803298     -5.765161      1.785778
  N      -5.760155     -4.640276      2.726165
  Mo     -4.129445     -4.485689      3.883237
  N      -3.788483     -5.950752      5.308730
  C      -3.074019     -7.110678      4.763076
  C      -3.570024     -7.353316      3.349861
  H      -3.271798     -8.030044      5.342827
  H      -1.977067     -6.961442      4.772981
  H      -4.629991     -7.642392      3.391791
  H      -2.999472     -8.164144      2.868762
  H      -6.380843     -5.494570      0.884609
  H      -6.311429     -6.640019      2.235114
  H      -4.026460     -5.361554      0.667361
  H      -4.348122     -7.108373      0.874111
  H      -0.835337     -4.091137      1.920116
  H      -2.286000     -4.033688      0.900152
  H      -1.430748     -6.103117      2.981001
  H      -1.807368     -6.388519      1.261083
  C      -5.554085     -0.093421      1.438365
  C      -4.160754     -0.712500      1.390899
  N      -3.907681     -1.483933      2.616733
  C      -2.553974     -2.090392      2.679115
  C      -1.699349     -1.333531      3.725777
  C      -0.208581     -1.387385      3.462352
  F       0.266747     -2.727388      3.537326
  C      -7.612049     -0.638413      4.491545
  C      -8.061839     -2.030482      4.053769
  N      -6.919630     -2.746428      3.490099
  C      -7.091735     -4.147087      3.096214
  C      -7.734010     -5.058506      4.199053
  C      -6.834617     -5.014559      5.408455
  F      -6.754054     -6.225958      6.096984
  C      -0.567354     -3.363018      7.675348
  C      -0.873467     -4.193150      6.429862
  N      -2.317332     -4.235087      6.095929
  C      -3.239662     -5.362195      6.511362
  C      -2.648681     -6.315394      7.548306
  C      -3.758663     -7.158857      8.159345
  F      -3.187958     -8.179086      8.940104
  H      -5.801964      0.366264      0.471286
  H      -5.624075      0.676550      2.221796
  H      -6.298333     -0.868861      1.669672
  H      -3.391627      0.073669      1.316370
  H      -4.068508     -1.338887      0.478982
  H      -4.572900     -2.264647      2.621736
  H      -2.047086     -1.934145      1.705742
  H      -1.894489     -1.739264      4.724975
  H      -2.010280     -0.278000      3.713245
  H       0.042803     -1.026448      2.452432
  H       0.355009     -0.816967      4.214960
  H      -7.199856     -0.073907      3.640725
  H      -6.826538     -0.714254      5.260650
  H      -8.454171     -0.077028      4.917553
  H      -8.841107     -1.949147      3.278029
  H      -8.523857     -2.549571      4.918580
  H      -6.135968     -2.704633      4.154655
  H      -7.753483     -4.165715      2.212073
  H      -8.758487     -4.720607      4.404411
  H      -7.779445     -6.093914      3.830449
  H      -5.813128     -4.831355      4.948449
  H      -7.079488     -4.253060      6.161067
  H      -0.941002     -2.336980      7.554998
  H       0.518477     -3.323611      7.835387
  H      -1.034421     -3.789278      8.574222
  H      -0.364508     -3.746815      5.564928
  H      -0.489743     -5.220630      6.546964
  H      -2.394212     -4.288741      5.073918
  H      -4.094143     -4.868358      7.007128
  H      -1.897499     -6.989072      7.110306
  H      -2.158942     -5.728888      8.337980
  H      -4.402892     -6.556476      8.818658
  H      -4.380105     -7.634207      7.384899
  N      -3.866120     -3.116609      5.398487
  N      -4.090796     -2.187924      6.140865
  H      -4.635651     -1.443372      5.650705
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.862195892119
  N      -2.630141     -3.549387      2.933950
  C      -1.927862     -4.318823      1.894200
  C      -2.090047     -5.805602      2.140731
  N      -3.489535     -6.103136      2.554687
  C      -4.403169     -6.131632      1.375127
  C      -5.811987     -5.773040      1.807150
  N      -5.760751     -4.645820      2.746769
  Mo     -4.125488     -4.485100      3.892529
  N      -3.758395     -5.957285      5.298273
  C      -3.048732     -7.119543      4.751531
  C      -3.562403     -7.365084      3.347308
  H      -3.241224     -8.036088      5.337660
  H      -1.952088     -6.971524      4.752767
  H      -4.622016     -7.654813      3.397597
  H      -2.998145     -8.173744      2.854739
  H      -6.397340     -5.499950      0.911673
  H      -6.319288     -6.646026      2.260600
  H      -4.044673     -5.367616      0.672122
  H      -4.362784     -7.114362      0.879039
  H      -0.849675     -4.088649      1.903474
  H      -2.307220     -4.035550      0.893655
  H      -1.429263     -6.107805      2.965317
  H      -1.817995     -6.392211      1.248604
  C      -5.524674     -0.057714      1.445907
  C      -4.136390     -0.685740      1.401079
  N      -3.899344     -1.474263      2.620647
  C      -2.553226     -2.093333      2.678452
  C      -1.681726     -1.350612      3.717565
  C      -0.194195     -1.415416      3.446927
  F       0.276268     -2.759501      3.520622
  C      -7.659059     -0.624974      4.449932
  C      -8.086776     -2.028161      4.029438
  N      -6.930200     -2.743529      3.490993
  C      -7.096156     -4.149571      3.115111
  C      -7.743690     -5.047846      4.219530
  C      -6.861495     -5.002078      5.442407
  F      -6.799365     -6.210257      6.139660
  C      -0.578095     -3.357747      7.711768
  C      -0.850434     -4.185603      6.459188
  N      -2.288697     -4.242792      6.102804
  C      -3.210104     -5.372482      6.507874
  C      -2.616286     -6.329585      7.537467
  C      -3.719192     -7.183421      8.145156
  F      -3.139920     -8.204558      8.922163
  H      -5.764207      0.419488      0.484709
  H      -5.601272      0.698423      2.242559
  H      -6.276496     -0.832796      1.655994
  H      -3.358551      0.093477      1.343208
  H      -4.041596     -1.300493      0.481406
  H      -4.579952     -2.241774      2.617217
  H      -2.052265     -1.945966      1.700473
  H      -1.876518     -1.750048      4.720838
  H      -1.980644     -0.290860      3.707045
  H       0.055699     -1.055891      2.435858
  H       0.376752     -0.846641      4.195269
  H      -7.237699     -0.068620      3.598283
  H      -6.885810     -0.677063      5.234506
  H      -8.512318     -0.063823      4.854791
  H      -8.854422     -1.969117      3.239836
  H      -8.557475     -2.539093      4.894413
  H      -6.152970     -2.683661      4.160755
  H      -7.750628     -4.177457      2.225956
  H      -8.769049     -4.703739      4.412425
  H      -7.790421     -6.086624      3.859411
  H      -5.833530     -4.828398      5.002273
  H      -7.105689     -4.231299      6.185735
  H      -0.962325     -2.335191      7.589378
  H       0.504441     -3.303459      7.893903
  H      -1.054413     -3.792424      8.602371
  H      -0.335822     -3.732621      5.600905
  H      -0.456860     -5.210247      6.577576
  H      -2.341168     -4.290179      5.081404
  H      -4.068191     -4.881568      7.000263
  H      -1.860166     -6.995397      7.094954
  H      -2.128848     -5.744269      8.329619
  H      -4.367812     -6.589097      8.807647
  H      -4.339219     -7.660472      7.370338
  N      -3.931183     -3.109803      5.360897
  N      -4.189184     -2.189443      6.098076
  H      -4.735383     -1.439577      5.613501
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.877956670964
  N      -2.636971     -3.554330      2.930794
  C      -1.941140     -4.321489      1.884008
  C      -2.094655     -5.807860      2.130731
  N      -3.490952     -6.110604      2.554076
  C      -4.415759     -6.137759      1.383799
  C      -5.819214     -5.779850      1.831264
  N      -5.760028     -4.649933      2.768634
  Mo     -4.119580     -4.481936      3.901549
  N      -3.727948     -5.956985      5.287045
  C      -3.024963     -7.122803      4.741570
  C      -3.554911     -7.373301      3.345872
  H      -3.213124     -8.034677      5.336111
  H      -1.928555     -6.976384      4.734106
  H      -4.614008     -7.663030      3.405537
  H      -2.997551     -8.180862      2.843584
  H      -6.412982     -5.505251      0.941828
  H      -6.324710     -6.650779      2.290010
  H      -4.062445     -5.374012      0.677859
  H      -4.377343     -7.120141      0.886773
  H      -0.864596     -4.084080      1.886909
  H      -2.329148     -4.036955      0.887461
  H      -1.427887     -6.110630      2.950094
  H      -1.828496     -6.395026      1.237097
  C      -5.499281     -0.025706      1.452555
  C      -4.115210     -0.661002      1.414336
  N      -3.895329     -1.468519      2.625469
  C      -2.555699     -2.097033      2.679324
  C      -1.670886     -1.367777      3.714174
  C      -0.185946     -1.441488      3.437139
  F       0.278813     -2.787796      3.507839
  C      -7.714022     -0.612010      4.399690
  C      -8.114659     -2.027770      3.998938
  N      -6.942700     -2.740109      3.488538
  C      -7.098566     -4.151518      3.133399
  C      -7.749390     -5.037714      4.240639
  C      -6.882843     -4.986816      5.475401
  F      -6.837572     -6.191247      6.181112
  C      -0.580593     -3.362018      7.743674
  C      -0.824377     -4.187251      6.484906
  N      -2.256206     -4.249620      6.106771
  C      -3.178268     -5.376260      6.503553
  C      -2.586498     -6.342371      7.525075
  C      -3.686306     -7.201944      8.128732
  F      -3.104595     -8.226863      8.899588
  H      -5.726518      0.469661      0.497632
  H      -5.584811      0.715092      2.262459
  H      -6.258346     -0.800469      1.637454
  H      -3.330870      0.112903      1.376723
  H      -4.013487     -1.262864      0.486888
  H      -4.588466     -2.224573      2.611068
  H      -2.060019     -1.955746      1.697587
  H      -1.866287     -1.763113      4.719924
  H      -1.959454     -0.304686      3.707282
  H       0.062688     -1.081648      2.425794
  H       0.391071     -0.875301      4.182681
  H      -7.285217     -0.063959      3.546898
  H      -6.954440     -0.636578      5.199315
  H      -8.580643     -0.054895      4.781180
  H      -8.869741     -1.994623      3.195724
  H      -8.592815     -2.530195      4.864557
  H      -6.173304     -2.660095      4.162612
  H      -7.746167     -4.191493      2.239562
  H      -8.776101     -4.690590      4.421601
  H      -7.795656     -6.079867      3.890040
  H      -5.848466     -4.821319      5.056816
  H      -7.128464     -4.207194      6.209113
  H      -0.970164     -2.341642      7.617822
  H       0.497954     -3.298620      7.947865
  H      -1.068526     -3.802200      8.625367
  H      -0.301129     -3.730899      5.633482
  H      -0.424179     -5.209581      6.606844
  H      -2.287601     -4.291122      5.085579
  H      -4.038019     -4.886257      6.994515
  H      -1.829103     -7.003072      7.077008
  H      -2.098474     -5.761996      8.320304
  H      -4.336109     -6.613485      8.795281
  H      -4.307311     -7.676657      7.353062
  N      -3.991998     -3.105620      5.318582
  N      -4.253897     -2.194809      6.066661
  H      -4.797001     -1.428671      5.605145
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.892159427401
  N      -2.645277     -3.558644      2.925822
  C      -1.954645     -4.322511      1.873135
  C      -2.099159     -5.808797      2.120648
  N      -3.491422     -6.116750      2.552980
  C      -4.426833     -6.143424      1.392455
  C      -5.825508     -5.786339      1.855238
  N      -5.759425     -4.653840      2.789969
  Mo     -4.113540     -4.477395      3.909048
  N      -3.698579     -5.950472      5.274848
  C      -3.002616     -7.120779      4.732831
  C      -3.546672     -7.378544      3.344836
  H      -3.186920     -8.026497      5.337438
  H      -1.906455     -6.975487      4.717125
  H      -4.604934     -7.668575      3.414463
  H      -2.995748     -8.185742      2.834956
  H      -6.428057     -5.511160      0.971995
  H      -6.327883     -6.655673      2.319759
  H      -4.079713     -5.380153      0.683021
  H      -4.391165     -7.125556      0.894785
  H      -0.880101     -4.076974      1.869872
  H      -2.351435     -4.037739      0.880381
  H      -1.426251     -6.110621      2.935010
  H      -1.837684     -6.396207      1.225800
  C      -5.477754      0.000555      1.448833
  C      -4.096255     -0.638816      1.424392
  N      -3.896654     -1.466275      2.625948
  C      -2.561958     -2.100558      2.679193
  C      -1.669497     -1.383339      3.714160
  C      -0.185968     -1.464065      3.434502
  F       0.272556     -2.811445      3.501823
  C      -7.762160     -0.602319      4.355101
  C      -8.137322     -2.028952      3.972079
  N      -6.952144     -2.737629      3.487704
  C      -7.099552     -4.153324      3.151728
  C      -7.752733     -5.028987      4.262058
  C      -6.899876     -4.971539      5.506348
  F      -6.870037     -6.171978      6.220192
  C      -0.577347     -3.371525      7.773348
  C      -0.797550     -4.193935      6.509016
  N      -2.222689     -4.253919      6.109367
  C      -3.146864     -5.373809      6.498777
  C      -2.561961     -6.352948      7.511904
  C      -3.663025     -7.214450      8.109097
  F      -3.084858     -8.246104      8.872586
  H      -5.687274      0.514174      0.499860
  H      -5.577551      0.724828      2.271449
  H      -6.243007     -0.774815      1.603097
  H      -3.308356      0.132132      1.411881
  H      -3.980656     -1.226855      0.489775
  H      -4.598862     -2.213397      2.597155
  H      -2.069251     -1.963187      1.695250
  H      -1.868568     -1.776562      4.720756
  H      -1.949570     -0.317714      3.711354
  H       0.063371     -1.102590      2.423946
  H       0.394416     -0.900975      4.179640
  H      -7.327231     -0.061098      3.501881
  H      -7.015955     -0.601802      5.167557
  H      -8.641480     -0.051104      4.715019
  H      -8.880650     -2.019576      3.157346
  H      -8.621717     -2.524051      4.838148
  H      -6.189591     -2.639269      4.165357
  H      -7.741893     -4.205168      2.254475
  H      -8.780712     -4.680504      4.433117
  H      -7.798517     -6.074045      3.920433
  H      -5.859473     -4.812547      5.109906
  H      -7.148540     -4.183516      6.230250
  H      -0.968070     -2.352056      7.643365
  H       0.496899     -3.303852      7.998915
  H      -1.078554     -3.815109      8.645727
  H      -0.263167     -3.736158      5.665211
  H      -0.393179     -5.214437      6.635961
  H      -2.235645     -4.290290      5.087794
  H      -4.007511     -4.884058      6.989610
  H      -1.805522     -7.010632      7.058245
  H      -2.072004     -5.780829      8.311583
  H      -4.312315     -6.629965      8.779564
  H      -4.285812     -7.683012      7.330942
  N      -4.052122     -3.104110      5.273614
  N      -4.294267     -2.204194      6.042787
  H      -4.832159     -1.418109      5.612449
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.904642247702
  N      -2.654765     -3.562343      2.917872
  C      -1.968344     -4.322767      1.860390
  C      -2.103517     -5.809052      2.110362
  N      -3.491161     -6.122098      2.551892
  C      -4.436810     -6.149914      1.401364
  C      -5.831179     -5.794592      1.879189
  N      -5.760027     -4.659156      2.810475
  Mo     -4.107833     -4.471837      3.914805
  N      -3.670063     -5.937701      5.262826
  C      -2.981400     -7.113832      4.726359
  C      -3.537653     -7.381424      3.345577
  H      -3.162200     -8.011859      5.342764
  H      -1.885498     -6.969322      4.702522
  H      -4.594793     -7.672219      3.425883
  H      -2.992454     -8.189173      2.830548
  H      -6.443083     -5.520648      1.002130
  H      -6.328498     -6.663017      2.350308
  H      -4.097158     -5.387459      0.687566
  H      -4.404285     -7.132185      0.903823
  H      -0.896021     -4.068717      1.850801
  H      -2.374140     -4.039268      0.871113
  H      -1.424111     -6.107957      2.920064
  H      -1.845712     -6.396981      1.214797
  C      -5.458758      0.028092      1.442174
  C      -4.079122     -0.614126      1.433686
  N      -3.901393     -1.464751      2.622519
  C      -2.570594     -2.103377      2.677117
  C      -1.674997     -1.398439      3.716267
  C      -0.191976     -1.486007      3.437422
  F       0.258640     -2.834604      3.499924
  C      -7.809697     -0.596097      4.308888
  C      -8.160200     -2.033074      3.944556
  N      -6.962832     -2.737654      3.485770
  C      -7.101084     -4.157391      3.169397
  C      -7.754636     -5.023883      4.283983
  C      -6.913546     -4.957770      5.535847
  F      -6.897549     -6.153850      6.258073
  C      -0.564478     -3.387044      7.801226
  C      -0.767800     -4.205375      6.531439
  N      -2.186676     -4.255435      6.111649
  C      -3.115564     -5.365417      6.494429
  C      -2.542096     -6.361001      7.498637
  C      -3.649126     -7.220183      8.086842
  F      -3.080480     -8.261831      8.842389
  H      -5.647125      0.562406      0.500625
  H      -5.575078      0.733366      2.278384
  H      -6.229792     -0.747828      1.560945
  H      -3.289798      0.155112      1.450619
  H      -3.945634     -1.185679      0.491314
  H      -4.610429     -2.204379      2.575833
  H      -2.078451     -1.967895      1.692519
  H      -1.881017     -1.792001      4.721928
  H      -1.947205     -0.330619      3.718646
  H       0.060106     -1.121257      2.428796
  H       0.390060     -0.927607      4.184697
  H      -7.369989     -0.061998      3.454416
  H      -7.076579     -0.570755      5.132453
  H      -8.701447     -0.051899      4.647684
  H      -8.892710     -2.047208      3.120123
  H      -8.649712     -2.520583      4.811810
  H      -6.206614     -2.620827      4.166175
  H      -7.739769     -4.222380      2.270173
  H      -8.784233     -4.676336      4.447018
  H      -7.798988     -6.071667      3.951088
  H      -5.867192     -4.803187      5.161567
  H      -7.167221     -4.161650      6.249504
  H      -0.951733     -2.366684      7.668006
  H       0.505740     -3.320800      8.046102
  H      -1.079882     -3.832258      8.664343
  H      -0.220393     -3.747419      5.696134
  H      -0.362595     -5.225236      6.663093
  H      -2.184275     -4.287496      5.089380
  H      -3.976333     -4.875319      6.986358
  H      -1.788643     -7.017888      7.039516
  H      -2.048861     -5.800377      8.304155
  H      -4.296254     -6.637367      8.760794
  H      -4.274393     -7.678594      7.304468
  N      -4.110016     -3.101617      5.230566
  N      -4.308722     -2.214005      6.028192
  H      -4.838322     -1.405027      5.634900
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.915280703463
  N      -2.665657     -3.565114      2.905501
  C      -1.982407     -4.322636      1.844644
  C      -2.108109     -5.808725      2.099422
  N      -3.490862     -6.126724      2.550534
  C      -4.446573     -6.157516      1.409888
  C      -5.837218     -5.805565      1.902097
  N      -5.763306     -4.666917      2.829327
  Mo     -4.103600     -4.465602      3.917758
  N      -3.642459     -5.919152      5.251180
  C      -2.961264     -7.102429      4.721943
  C      -3.528184     -7.382243      3.348161
  H      -3.138685     -7.991378      5.351607
  H      -1.865667     -6.958385      4.689789
  H      -4.583885     -7.674501      3.439729
  H      -2.987649     -8.191311      2.830411
  H      -6.459134     -5.535065      1.031121
  H      -6.327138     -6.674075      2.380493
  H      -4.115614     -5.396136      0.690986
  H      -4.417078     -7.140383      0.913320
  H      -0.912397     -4.060223      1.828516
  H      -2.397281     -4.042210      0.858398
  H      -1.421977     -6.102545      2.905024
  H      -1.853042     -6.397890      1.203855
  C      -5.440058      0.057646      1.429141
  C      -4.061451     -0.585585      1.439586
  N      -3.908440     -1.463288      2.611880
  C      -2.580652     -2.105007      2.671128
  C      -1.687319     -1.411919      3.718870
  C      -0.203436     -1.506047      3.447196
  F       0.238826     -2.856169      3.505598
  C      -7.851451     -0.595388      4.267499
  C      -8.182697     -2.040451      3.920025
  N      -6.975567     -2.741962      3.484317
  C      -7.104982     -4.164923      3.186165
  C      -7.756668     -5.023809      4.305938
  C      -6.925459     -4.947710      5.563632
  F      -6.922001     -6.139268      6.294520
  C      -0.542823     -3.407568      7.828359
  C      -0.735562     -4.219829      6.552693
  N      -2.148583     -4.253368      6.114443
  C      -3.085154     -5.351504      6.490725
  C      -2.527107     -6.365765      7.485913
  C      -3.644333     -7.218832      8.062598
  F      -3.090458     -8.273034      8.810595
  H      -5.603224      0.616397      0.497455
  H      -5.577007      0.740125      2.280407
  H      -6.215887     -0.718994      1.505339
  H      -3.273340      0.183194      1.492034
  H      -3.904712     -1.136686      0.488717
  H      -4.621975     -2.196785      2.542662
  H      -2.085618     -1.970053      1.687785
  H      -1.904650     -1.807369      4.721847
  H      -1.952336     -0.342170      3.726191
  H       0.055320     -1.137270      2.441802
  H       0.377011     -0.953072      4.199667
  H      -7.407534     -0.068230      3.411568
  H      -7.129681     -0.549810      5.099926
  H      -8.753283     -0.056962      4.587901
  H      -8.906382     -2.074523      3.088327
  H      -8.676470     -2.520664      4.788801
  H      -6.224820     -2.608573      4.166609
  H      -7.742003     -4.243430      2.286661
  H      -8.788204     -4.679191      4.463125
  H      -7.798742     -6.074025      3.980929
  H      -5.873444     -4.795078      5.211016
  H      -7.186111     -4.143928      6.266673
  H      -0.922459     -2.384538      7.693736
  H       0.523875     -3.348248      8.090125
  H      -1.072934     -3.853092      8.682364
  H      -0.173712     -3.762186      5.726878
  H      -0.332900     -5.240523      6.687435
  H      -2.133596     -4.281730      5.091248
  H      -3.945579     -4.860896      6.984360
  H      -1.777850     -7.023692      7.022117
  H      -2.030132     -5.819177      8.298621
  H      -4.288381     -6.635539      8.739062
  H      -4.272052     -7.663964      7.274383
  N      -4.166266     -3.095080      5.191992
  N      -4.304734     -2.221912      6.019905
  H      -4.823798     -1.389520      5.665790
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.924151465370
  N      -2.676943     -3.567176      2.887620
  C      -1.996343     -4.322845      1.824793
  C      -2.112792     -5.808274      2.087136
  N      -3.490574     -6.130506      2.548586
  C      -4.456275     -6.166047      1.417667
  C      -5.843688     -5.819420      1.923486
  N      -5.769096     -4.677286      2.846038
  Mo     -4.100763     -4.458918      3.916977
  N      -3.614956     -5.895923      5.240078
  C      -2.941707     -7.087557      4.719069
  C      -3.518317     -7.381064      3.352216
  H      -3.116089     -7.966407      5.362735
  H      -1.846454     -6.944196      4.678348
  H      -4.572315     -7.675302      3.455397
  H      -2.981393     -8.192057      2.833860
  H      -6.476233     -5.554792      1.058433
  H      -6.323761     -6.689094      2.409696
  H      -4.135086     -5.405948      0.693093
  H      -4.429286     -7.149974      0.922952
  H      -0.928527     -4.052826      1.801662
  H      -2.420338     -4.047309      0.841131
  H      -1.419773     -6.094943      2.889177
  H      -1.860045     -6.399872      1.192448
  C      -5.421102      0.089713      1.415276
  C      -4.042998     -0.553086      1.443944
  N      -3.915222     -1.461945      2.594786
  C      -2.589734     -2.105720      2.660110
  C      -1.702212     -1.423118      3.718683
  C      -0.216493     -1.523000      3.458798
  F       0.218969     -2.874562      3.514446
  C      -7.888767     -0.599736      4.231780
  C      -8.206183     -2.050892      3.898802
  N      -6.991373     -2.750424      3.483536
  C      -7.111349     -4.175956      3.201618
  C      -7.758635     -5.028958      4.327437
  C      -6.935698     -4.942213      5.589630
  F      -6.943546     -6.129283      6.329176
  C      -0.514758     -3.433207      7.856436
  C      -0.701736     -4.237301      6.574299
  N      -2.108773     -4.248067      6.118710
  C      -3.056225     -5.333156      6.488391
  C      -2.517378     -6.366744      7.475619
  C      -3.648422     -7.210248      8.038492
  F      -3.114005     -8.278108      8.780854
  H      -5.557674      0.677320      0.497398
  H      -5.580790      0.744943      2.283318
  H      -6.200176     -0.687152      1.443223
  H      -3.258813      0.215924      1.536514
  H      -3.859864     -1.079006      0.483641
  H      -4.631146     -2.190323      2.499461
  H      -2.089256     -1.970553      1.679375
  H      -1.933047     -1.820843      4.717960
  H      -1.960817     -0.351679      3.729905
  H       0.051568     -1.150317      2.457361
  H       0.359666     -0.975096      4.218195
  H      -7.441270     -0.079264      3.374159
  H      -7.176142     -0.538682      5.070953
  H      -8.798141     -0.065236      4.536813
  H      -8.923189     -2.101232      3.062104
  H      -8.703311     -2.524403      4.769336
  H      -6.245342     -2.602168      4.167101
  H      -7.748619     -4.268233      2.303487
  H      -8.792492     -4.689241      4.480785
  H      -7.797270     -6.081272      4.009156
  H      -5.878727     -4.789172      5.257877
  H      -7.205257     -4.131487      6.281903
  H      -0.882689     -2.405851      7.722109
  H       0.548785     -3.386186      8.133296
  H      -1.060513     -3.877447      8.701327
  H      -0.123867     -3.780719      5.758950
  H      -0.305391     -5.260520      6.710206
  H      -2.083122     -4.273082      5.094539
  H      -3.916072     -4.841938      6.983240
  H      -1.772606     -7.027470      7.009246
  H      -2.017444     -5.835575      8.296689
  H      -4.289406     -6.624279      8.715525
  H      -4.277648     -7.640608      7.243190
  N      -4.219901     -3.083816      5.157660
  N      -4.291989     -2.226773      6.012302
  H      -4.799803     -1.372513      5.696263
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.931571571035
  N      -2.685350     -3.567673      2.865179
  C      -2.007630     -4.321819      1.800797
  C      -2.115079     -5.805773      2.072636
  N      -3.487847     -6.130527      2.545244
  C      -4.463457     -6.171851      1.424034
  C      -5.848072     -5.832270      1.942750
  N      -5.774043     -4.686074      2.859901
  Mo     -4.097211     -4.450399      3.912787
  N      -3.585043     -5.869172      5.230024
  C      -2.919419     -7.069533      4.716313
  C      -3.505508     -7.375575      3.355862
  H      -3.091899     -7.938674      5.372619
  H      -1.824604     -6.927983      4.667649
  H      -4.557633     -7.672021      3.470531
  H      -2.971385     -8.188649      2.837918
  H      -6.491054     -5.575310      1.083103
  H      -6.316685     -6.704209      2.436405
  H      -4.152718     -5.412925      0.693767
  H      -4.438158     -7.157091      0.931533
  H      -0.941799     -4.045121      1.769792
  H      -2.440856     -4.052486      0.819483
  H      -1.414951     -6.084083      2.871275
  H      -1.865027     -6.400955      1.179437
  C      -5.409873      0.116486      1.411105
  C      -4.030577     -0.522486      1.448212
  N      -3.918949     -1.461224      2.575368
  C      -2.594616     -2.105145      2.642648
  C      -1.709822     -1.427659      3.706466
  C      -0.223113     -1.532458      3.453446
  F       0.208539     -2.884788      3.510100
  C      -7.932029     -0.605824      4.198629
  C      -8.233629     -2.062946      3.878001
  N      -7.009908     -2.757261      3.481874
  C      -7.116560     -4.185233      3.213951
  C      -7.757608     -5.034724      4.346377
  C      -6.943001     -4.938812      5.613138
  F      -6.962205     -6.122203      6.360190
  C      -0.484923     -3.471099      7.892049
  C      -0.667665     -4.264845      6.602317
  N      -2.067023     -4.243346      6.129050
  C      -3.030841     -5.313537      6.492607
  C      -2.516329     -6.365685      7.474715
  C      -3.665161     -7.196180      8.020204
  F      -3.155716     -8.277249      8.760998
  H      -5.528165      0.732703      0.509690
  H      -5.587560      0.743782      2.295846
  H      -6.188793     -0.661080      1.396577
  H      -3.252957      0.248373      1.575405
  H      -3.825566     -1.022407      0.478474
  H      -4.635576     -2.185805      2.457775
  H      -2.090819     -1.971413      1.663020
  H      -1.948859     -1.823907      4.703992
  H      -1.963075     -0.354773      3.718037
  H       0.050125     -1.159601      2.453492
  H       0.350713     -0.985869      4.215554
  H      -7.482684     -0.090217      3.339415
  H      -7.227816     -0.529914      5.043524
  H      -8.849324     -0.077137      4.489754
  H      -8.944598     -2.129117      3.037282
  H      -8.732663     -2.532112      4.750010
  H      -6.268951     -2.593287      4.166907
  H      -7.755031     -4.291575      2.318149
  H      -8.794143     -4.701382      4.496869
  H      -7.791433     -6.088699      4.033106
  H      -5.881787     -4.783898      5.301553
  H      -7.222894     -4.122449      6.295241
  H      -0.834831     -2.437397      7.758204
  H       0.575015     -3.443690      8.184753
  H      -1.050217     -3.910872      8.726550
  H      -0.069662     -3.812270      5.799085
  H      -0.284316     -5.293184      6.738515
  H      -2.031674     -4.263875      5.103186
  H      -3.890183     -4.820747      6.985274
  H      -1.775123     -7.031525      7.010345
  H      -2.016428     -5.850505      8.306024
  H      -4.304620     -6.604915      8.694014
  H      -4.293187     -7.611875      7.216113
  N      -4.266344     -3.070753      5.126459
  N      -4.267374     -2.233674      6.006865
  H      -4.760934     -1.356236      5.732446
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.937285009843
  N      -2.695895     -3.566124      2.836705
  C      -2.021352     -4.319315      1.770683
  C      -2.119059     -5.801861      2.053178
  N      -3.486123     -6.128709      2.538931
  C      -4.472762     -6.176707      1.428198
  C      -5.854845     -5.846037      1.960320
  N      -5.781865     -4.695878      2.872151
  Mo     -4.096007     -4.442692      3.903916
  N      -3.552630     -5.840945      5.221773
  C      -2.895918     -7.050515      4.713753
  C      -3.492690     -7.367455      3.358864
  H      -3.066998     -7.910628      5.381559
  H      -1.801146     -6.912980      4.655403
  H      -4.542640     -7.666458      3.485751
  H      -2.960685     -8.182959      2.842490
  H      -6.508984     -5.598540      1.106284
  H      -6.309679     -6.721272      2.461307
  H      -4.173928     -5.418386      0.692456
  H      -4.448279     -7.163210      0.937687
  H      -0.957483     -4.036271      1.730359
  H      -2.464348     -4.057806      0.791613
  H      -1.411067     -6.070497      2.848121
  H      -1.872260     -6.401681      1.161951
  C      -5.396710      0.142983      1.397986
  C      -4.013672     -0.486849      1.446011
  N      -3.920111     -1.458960      2.544690
  C      -2.597691     -2.102991      2.619280
  C      -1.722588     -1.429263      3.693105
  C      -0.233357     -1.544985      3.462005
  F       0.188235     -2.900189      3.532169
  C      -7.972683     -0.615233      4.176241
  C      -8.260769     -2.076884      3.864300
  N      -7.028886     -2.764919      3.483938
  C      -7.123197     -4.194810      3.226563
  C      -7.756409     -5.043541      4.365015
  C      -6.949017     -4.941082      5.635896
  F      -6.979079     -6.122668      6.388382
  C      -0.450695     -3.511121      7.927490
  C      -0.630759     -4.293425      6.629158
  N      -2.020792     -4.241174      6.139313
  C      -3.005430     -5.293811      6.498068
  C      -2.516912     -6.360365      7.478472
  C      -3.685889     -7.173712      8.006811
  F      -3.202932     -8.264651      8.750551
  H      -5.496793      0.791595      0.517287
  H      -5.598798      0.736820      2.300388
  H      -6.170287     -0.637395      1.334953
  H      -3.246902      0.287315      1.613636
  H      -3.781106     -0.955365      0.466696
  H      -4.635217     -2.179716      2.398538
  H      -2.084713     -1.971074      1.643531
  H      -1.979126     -1.819958      4.688045
  H      -1.967846     -0.354335      3.698999
  H       0.056598     -1.178584      2.464401
  H       0.332802     -0.998318      4.229814
  H      -7.521815     -0.102853      3.316011
  H      -7.275505     -0.528157      5.025626
  H      -8.896531     -0.091770      4.456024
  H      -8.966803     -2.155571      3.020521
  H      -8.761110     -2.543405      4.737293
  H      -6.292656     -2.586832      4.170605
  H      -7.764716     -4.313324      2.334367
  H      -8.795746     -4.717853      4.514249
  H      -7.784591     -6.098423      4.053917
  H      -5.884656     -4.782947      5.342993
  H      -7.240691     -4.121222      6.309279
  H      -0.780158     -2.470821      7.795260
  H       0.605457     -3.506443      8.233650
  H      -1.035212     -3.945202      8.751557
  H      -0.012500     -3.845450      5.838373
  H      -0.264910     -5.328095      6.763257
  H      -1.980007     -4.254665      5.111579
  H      -3.862276     -4.794406      6.985523
  H      -1.779824     -7.034308      7.019464
  H      -2.018222     -5.860076      8.319760
  H      -4.324006     -6.573747      8.674101
  H      -4.311174     -7.577248      7.194544
  N      -4.301891     -3.060754      5.095838
  N      -4.246365     -2.243364      5.998109
  H      -4.724886     -1.347170      5.760900
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.941889649313
  N      -2.707178     -3.562995      2.802243
  C      -2.037285     -4.317223      1.734974
  C      -2.123705     -5.798334      2.031044
  N      -3.484233     -6.126242      2.531976
  C      -4.482001     -6.183544      1.432216
  C      -5.861283     -5.863584      1.978074
  N      -5.789774     -4.708640      2.883281
  Mo     -4.094987     -4.434429      3.890924
  N      -3.517697     -5.809792      5.215382
  C      -2.873328     -7.029539      4.713149
  C      -3.480538     -7.356985      3.363826
  H      -3.044847     -7.880532      5.391802
  H      -1.778190     -6.898910      4.644476
  H      -4.528298     -7.658039      3.502850
  H      -2.950090     -8.175804      2.851072
  H      -6.527723     -5.628511      1.130064
  H      -6.299760     -6.742076      2.487936
  H      -4.196654     -5.425967      0.690529
  H      -4.456917     -7.171671      0.944632
  H      -0.975466     -4.028112      1.683355
  H      -2.490892     -4.065956      0.758049
  H      -1.407155     -6.054978      2.822223
  H      -1.880947     -6.404859      1.143130
  C      -5.383988      0.177181      1.402900
  C      -3.996137     -0.441984      1.456028
  N      -3.917588     -1.454677      2.517009
  C      -2.597595     -2.099972      2.594029
  C      -1.729606     -1.436271      3.678428
  C      -0.239556     -1.571437      3.467094
  F       0.161600     -2.933011      3.545625
  C      -8.021331     -0.630332      4.148196
  C      -8.291681     -2.097587      3.847018
  N      -7.049882     -2.775873      3.482733
  C      -7.129856     -4.208028      3.238417
  C      -7.753059     -5.055770      4.383948
  C      -6.951570     -4.944494      5.658185
  F      -6.990160     -6.124409      6.415442
  C      -0.411530     -3.549649      7.963562
  C      -0.590034     -4.319878      6.656646
  N      -1.970052     -4.239566      6.149909
  C      -2.979686     -5.270821      6.501114
  C      -2.521891     -6.349655      7.482660
  C      -3.713575     -7.142045      7.992710
  F      -3.260751     -8.240565      8.743886
  H      -5.468976      0.864277      0.550298
  H      -5.610394      0.729744      2.325424
  H      -6.149458     -0.604991      1.286786
  H      -3.242137      0.333754      1.668571
  H      -3.736479     -0.870423      0.465060
  H      -4.630131     -2.170222      2.337293
  H      -2.075418     -1.967133      1.622684
  H      -2.004071     -1.823524      4.669750
  H      -1.961599     -0.358327      3.681912
  H       0.068655     -1.211463      2.472735
  H       0.323977     -1.031328      4.241385
  H      -7.570760     -0.121224      3.286006
  H      -7.331249     -0.528912      5.001354
  H      -8.952830     -0.114310      4.416013
  H      -8.992485     -2.191916      3.000582
  H      -8.792014     -2.561521      4.721601
  H      -6.319340     -2.580813      4.170526
  H      -7.775537     -4.340510      2.351111
  H      -8.795785     -4.740353      4.532420
  H      -7.773123     -6.111615      4.075236
  H      -5.884927     -4.782271      5.382422
  H      -7.256779     -4.122385      6.323078
  H      -0.719659     -2.502800      7.833819
  H       0.640791     -3.568639      8.281259
  H      -1.014301     -3.977383      8.777478
  H       0.047565     -3.876019      5.879116
  H      -0.243109     -5.361333      6.786730
  H      -1.926544     -4.244512      5.121527
  H      -3.833036     -4.758575      6.979602
  H      -1.790021     -7.034691      7.032092
  H      -2.025868     -5.863731      8.333888
  H      -4.350780     -6.530193      8.649917
  H      -4.334154     -7.535224      7.171905
  N      -4.320012     -3.047070      5.067077
  N      -4.233621     -2.242373      5.982366
  H      -4.697689     -1.334118      5.766218
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.948116390440
  N      -2.719825     -3.557383      2.767328
  C      -2.054720     -4.313921      1.698528
  C      -2.129412     -5.793830      2.007548
  N      -3.483270     -6.122985      2.524506
  C      -4.492733     -6.192147      1.435645
  C      -5.869238     -5.883968      1.995948
  N      -5.798945     -4.723892      2.895380
  Mo     -4.095748     -4.425607      3.878268
  N      -3.482337     -5.779627      5.210893
  C      -2.851155     -7.009043      4.712238
  C      -3.468656     -7.346069      3.368400
  H      -3.023205     -7.852630      5.399356
  H      -1.755585     -6.885858      4.633224
  H      -4.514015     -7.649679      3.518964
  H      -2.938788     -8.167830      2.859650
  H      -6.548571     -5.662272      1.154654
  H      -6.290230     -6.765528      2.515170
  H      -4.222362     -5.435157      0.687911
  H      -4.465580     -7.181970      0.951220
  H      -0.995065     -4.019483      1.635114
  H      -2.518685     -4.073091      0.723785
  H      -1.404186     -6.038125      2.794752
  H      -1.891230     -6.407359      1.123193
  C      -5.368409      0.216094      1.405337
  C      -3.975716     -0.391966      1.468257
  N      -3.914101     -1.446963      2.486898
  C      -2.596936     -2.094711      2.566842
  C      -1.734921     -1.440274      3.660710
  C      -0.244575     -1.596660      3.468758
  F       0.134900     -2.964635      3.557214
  C      -8.068988     -0.648581      4.119745
  C      -8.321821     -2.121494      3.831334
  N      -7.070556     -2.790281      3.482475
  C      -7.138506     -4.224576      3.252407
  C      -7.751279     -5.070582      4.405658
  C      -6.955427     -4.949889      5.683318
  F      -7.000379     -6.128591      6.444257
  C      -0.370236     -3.591306      8.002728
  C      -0.547917     -4.347613      6.686833
  N      -1.917767     -4.241012      6.164336
  C      -2.953948     -5.249780      6.503423
  C      -2.528736     -6.339255      7.487588
  C      -3.742834     -7.109704      7.979236
  F      -3.321013     -8.214032      8.739802
  H      -5.436015      0.944062      0.585771
  H      -5.624958      0.721816      2.346579
  H      -6.122826     -0.565542      1.228791
  H      -3.236715      0.382718      1.731304
  H      -3.685166     -0.775809      0.467444
  H      -4.622578     -2.155695      2.269804
  H      -2.065263     -1.961069      1.600013
  H      -2.026308     -1.822729      4.648794
  H      -1.952530     -0.359278      3.660782
  H       0.082206     -1.245529      2.477269
  H       0.317363     -1.062848      4.248448
  H      -7.618563     -0.143860      3.254901
  H      -7.385819     -0.531889      4.976158
  H      -9.007711     -0.139532      4.375235
  H      -9.017145     -2.232189      2.982442
  H      -8.822162     -2.581694      4.708016
  H      -6.345444     -2.578009      4.170759
  H      -7.788943     -4.370378      2.370522
  H      -8.797448     -4.766321      4.553555
  H      -7.762132     -6.127425      4.099663
  H      -5.886864     -4.782966      5.423791
  H      -7.274912     -4.127098      6.340811
  H      -0.657511     -2.538129      7.877590
  H       0.678336     -3.633593      8.329928
  H      -0.989461     -4.013691      8.806793
  H       0.107036     -3.906300      5.922503
  H      -0.219641     -5.395923      6.810358
  H      -1.873109     -4.234838      5.137097
  H      -3.802947     -4.721842      6.971559
  H      -1.802522     -7.036415      7.046829
  H      -2.036546     -5.866470      8.348361
  H      -4.379199     -6.484814      8.624821
  H      -4.357763     -7.494066      7.150081
  N      -4.326555     -3.031788      5.045066
  N      -4.230593     -2.229541      5.964041
  H      -4.685057     -1.315751      5.753276
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.950914825718
  N      -2.733129     -3.562660      2.725257
  C      -2.075310     -4.321212      1.657786
  C      -2.133680     -5.796770      1.989524
  N      -3.480830     -6.126638      2.516605
  C      -4.496386     -6.206834      1.436870
  C      -5.870326     -5.913990      2.008567
  N      -5.804633     -4.746591      2.894176
  Mo     -4.096848     -4.426084      3.851538
  N      -3.452562     -5.747509      5.198786
  C      -2.833541     -6.984889      4.710976
  C      -3.461700     -7.336302      3.376144
  H      -3.005812     -7.818185      5.409979
  H      -1.737749     -6.869011      4.621121
  H      -4.505664     -7.638467      3.538467
  H      -2.934147     -8.164636      2.875565
  H      -6.562151     -5.711318      1.172720
  H      -6.271361     -6.797239      2.540572
  H      -4.240087     -5.449266      0.684906
  H      -4.464195     -7.197846      0.954774
  H      -1.018724     -4.019545      1.579909
  H      -2.551748     -4.096569      0.685148
  H      -1.402527     -6.021737      2.777050
  H      -1.894761     -6.421981      1.113549
  C      -5.361753      0.263604      1.483820
  C      -3.965554     -0.338899      1.529828
  N      -3.910622     -1.449558      2.486330
  C      -2.596030     -2.101223      2.548435
  C      -1.727404     -1.469958      3.649775
  C      -0.239729     -1.653152      3.462312
  F       0.112205     -3.029377      3.545796
  C      -8.095817     -0.670108      4.079078
  C      -8.337239     -2.148686      3.810502
  N      -7.080960     -2.811857      3.470061
  C      -7.140568     -4.247951      3.255445
  C      -7.741924     -5.090624      4.417201
  C      -6.947226     -4.960452      5.694947
  F      -6.995945     -6.137320      6.460288
  C      -0.343305     -3.604383      8.017171
  C      -0.516390     -4.355116      6.696743
  N      -1.876395     -4.231769      6.158173
  C      -2.937984     -5.214871      6.492607
  C      -2.546563     -6.304407      7.490368
  C      -3.782353     -7.050198      7.966930
  F      -3.392308     -8.150358      8.749906
  H      -5.421081      1.043188      0.712478
  H      -5.634683      0.707456      2.451372
  H      -6.108799     -0.508619      1.245117
  H      -3.236518      0.425286      1.846079
  H      -3.657666     -0.662152      0.512730
  H      -4.616663     -2.146513      2.228108
  H      -2.063766     -1.956536      1.582823
  H      -2.028685     -1.854526      4.633759
  H      -1.925288     -0.385137      3.657932
  H       0.098001     -1.304308      2.473735
  H       0.329954     -1.134459      4.246529
  H      -7.653013     -0.173594      3.205345
  H      -7.411026     -0.536867      4.931498
  H      -9.038144     -0.165369      4.329829
  H      -9.033429     -2.276674      2.964792
  H      -8.832832     -2.601080      4.694065
  H      -6.356626     -2.584079      4.154265
  H      -7.797833     -4.406570      2.380711
  H      -8.790544     -4.796012      4.567692
  H      -7.746018     -6.148442      4.114112
  H      -5.878773     -4.789277      5.445626
  H      -7.276944     -4.135888      6.345304
  H      -0.613466     -2.546940      7.890668
  H       0.701042     -3.664020      8.354740
  H      -0.977669     -4.018904      8.813337
  H       0.153659     -3.918595      5.942901
  H      -0.202591     -5.407948      6.819799
  H      -1.829468     -4.222707      5.132435
  H      -3.783514     -4.667405      6.943381
  H      -1.824029     -7.016468      7.067941
  H      -2.061849     -5.835509      8.357503
  H      -4.421272     -6.406797      8.591469
  H      -4.387411     -7.436173      7.131267
  N      -4.338347     -3.022374      5.001159
  N      -4.246006     -2.224051      5.925208
  H      -4.695137     -1.307690      5.716571
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.952203577794
  N      -2.742487     -3.557833      2.706241
  C      -2.085849     -4.320572      1.642184
  C      -2.137589     -5.793926      1.984766
  N      -3.483611     -6.124069      2.512487
  C      -4.502064     -6.204770      1.435227
  C      -5.874582     -5.924393      2.014433
  N      -5.810994     -4.756719      2.897947
  Mo     -4.098908     -4.426555      3.839797
  N      -3.437444     -5.735020      5.190830
  C      -2.826522     -6.976223      4.705634
  C      -3.463790     -7.329905      3.375824
  H      -3.000906     -7.806601      5.407660
  H      -1.730291     -6.867204      4.610251
  H      -4.507284     -7.630583      3.544354
  H      -2.938889     -8.160848      2.876277
  H      -6.574172     -5.729445      1.183093
  H      -6.263146     -6.811376      2.549640
  H      -4.253519     -5.442122      0.685752
  H      -4.465918     -7.193524      0.948201
  H      -1.030394     -4.016300      1.558632
  H      -2.566064     -4.105321      0.669198
  H      -1.405855     -6.009458      2.774557
  H      -1.896130     -6.425114      1.113566
  C      -5.316232      0.301006      1.430963
  C      -3.923412     -0.304871      1.516121
  N      -3.903862     -1.439135      2.446033
  C      -2.594678     -2.097786      2.528641
  C      -1.736980     -1.465992      3.637955
  C      -0.249436     -1.677334      3.482821
  F       0.077288     -3.058627      3.597403
  C      -8.130357     -0.704785      4.142957
  C      -8.355219     -2.181189      3.849199
  N      -7.092557     -2.826833      3.496347
  C      -7.144974     -4.261386      3.270345
  C      -7.732233     -5.113829      4.431763
  C      -6.932561     -4.984405      5.707280
  F      -6.975337     -6.165976      6.466558
  C      -0.340879     -3.617039      8.030332
  C      -0.507399     -4.359644      6.704208
  N      -1.861896     -4.230288      6.155150
  C      -2.936650     -5.200222      6.482685
  C      -2.565255     -6.285960      7.491735
  C      -3.812086     -7.022922      7.953593
  F      -3.438996     -8.115117      8.756724
  H      -5.343150      1.104213      0.681947
  H      -5.627351      0.716988      2.399418
  H      -6.053839     -0.461980      1.138512
  H      -3.207192      0.451348      1.877962
  H      -3.576452     -0.603001      0.503725
  H      -4.605399     -2.126070      2.151562
  H      -2.048223     -1.959984      1.569401
  H      -2.063047     -1.831414      4.621169
  H      -1.916109     -0.377772      3.627382
  H       0.113761     -1.352003      2.495093
  H       0.314116     -1.154734      4.269036
  H      -7.694369     -0.188508      3.277561
  H      -7.446124     -0.578552      4.997101
  H      -9.078296     -0.214800      4.402793
  H      -9.051961     -2.303059      3.002919
  H      -8.844345     -2.653299      4.726276
  H      -6.367326     -2.598122      4.179956
  H      -7.809472     -4.417576      2.400548
  H      -8.782861     -4.829858      4.589748
  H      -7.728691     -6.170101      4.122492
  H      -5.865498     -4.805884      5.457237
  H      -7.267594     -4.164696      6.361050
  H      -0.603325     -2.557093      7.907204
  H       0.700850     -3.685498      8.374860
  H      -0.983862     -4.031678      8.819685
  H       0.170161     -3.920827      5.958383
  H      -0.199737     -5.415018      6.822340
  H      -1.811807     -4.215393      5.130042
  H      -3.781493     -4.640633      6.918508
  H      -1.839550     -7.004168      7.084871
  H      -2.091786     -5.815326      8.364332
  H      -4.460357     -6.370068      8.558596
  H      -4.403055     -7.416959      7.111502
  N      -4.344993     -3.017935      4.986578
  N      -4.227651     -2.181385      5.873724
  H      -4.662024     -1.266631      5.629112
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.953433670601
  N      -2.748716     -3.559306      2.673937
  C      -2.094478     -4.325819      1.611857
  C      -2.135235     -5.794988      1.972121
  N      -3.479357     -6.126206      2.504729
  C      -4.501706     -6.217466      1.429913
  C      -5.875394     -5.950568      2.016789
  N      -5.816445     -4.775059      2.891863
  Mo     -4.100080     -4.426803      3.816412
  N      -3.419782     -5.712977      5.177319
  C      -2.814146     -6.962144      4.704940
  C      -3.454551     -7.326669      3.378257
  H      -2.992795     -7.784610      5.415205
  H      -1.717315     -6.860380      4.607333
  H      -4.496026     -7.630188      3.552670
  H      -2.927770     -8.159745      2.883851
  H      -6.583866     -5.771554      1.189275
  H      -6.248275     -6.838676      2.561201
  H      -4.264977     -5.451878      0.679840
  H      -4.457758     -7.205522      0.941738
  H      -1.041234     -4.017056      1.517463
  H      -2.582003     -4.124202      0.639493
  H      -1.401608     -5.993907      2.764215
  H      -1.890102     -6.436149      1.109146
  C      -5.287018      0.352159      1.478041
  C      -3.896785     -0.260194      1.559115
  N      -3.892696     -1.436324      2.435003
  C      -2.586992     -2.100979      2.506441
  C      -1.717367     -1.478218      3.611436
  C      -0.234953     -1.725876      3.460774
  F       0.059391     -3.112443      3.595228
  C      -8.157931     -0.739554      4.163400
  C      -8.371336     -2.215480      3.859267
  N      -7.104687     -2.849383      3.499975
  C      -7.148869     -4.283606      3.274422
  C      -7.717865     -5.138847      4.442146
  C      -6.910467     -4.997944      5.712592
  F      -6.947245     -6.178303      6.474436
  C      -0.333762     -3.620543      8.029260
  C      -0.496866     -4.364729      6.703417
  N      -1.843314     -4.223701      6.140927
  C      -2.939199     -5.167466      6.469411
  C      -2.601117     -6.241898      7.502514
  C      -3.863746     -6.963363      7.945579
  F      -3.517936     -8.035270      8.786765
  H      -5.297434      1.193442      0.771883
  H      -5.614773      0.719809      2.460385
  H      -6.020653     -0.391800      1.132115
  H      -3.187329      0.478456      1.967345
  H      -3.531555     -0.510971      0.540274
  H      -4.590360     -2.109390      2.101641
  H      -2.044171     -1.963062      1.544425
  H      -2.053137     -1.825361      4.597836
  H      -1.869935     -0.386231      3.589365
  H       0.136909     -1.423676      2.469040
  H       0.340172     -1.205748      4.240053
  H      -7.729212     -0.213303      3.300719
  H      -7.472567     -0.614059      5.016574
  H      -9.109264     -0.259558      4.428833
  H      -9.069345     -2.337705      3.014157
  H      -8.854936     -2.696899      4.734328
  H      -6.378996     -2.615585      4.180382
  H      -7.822097     -4.445284      2.412031
  H      -8.770791     -4.868842      4.608495
  H      -7.704044     -6.195349      4.134139
  H      -5.844989     -4.813216      5.460860
  H      -7.251455     -4.177898      6.362935
  H      -0.579884     -2.557454      7.900077
  H       0.703580     -3.702720      8.383522
  H      -0.989764     -4.023516      8.813592
  H       0.191784     -3.934283      5.963269
  H      -0.201072     -5.423247      6.826238
  H      -1.791394     -4.207083      5.115902
  H      -3.781467     -4.586537      6.881615
  H      -1.871173     -6.971248      7.123955
  H      -2.145228     -5.762913      8.379734
  H      -4.527185     -6.293319      8.514103
  H      -4.431097     -7.377409      7.097053
  N      -4.350869     -3.008828      4.951074
  N      -4.283302     -2.196686      5.866128
  H      -4.706756     -1.276386      5.624192
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.954291568239
  N      -2.751024     -3.562384      2.646043
  C      -2.102022     -4.335133      1.583754
  C      -2.132092     -5.801760      1.961083
  N      -3.475372     -6.133768      2.500878
  C      -4.500622     -6.238552      1.427048
  C      -5.874016     -5.980910      2.018613
  N      -5.817928     -4.795489      2.882851
  Mo     -4.098952     -4.427809      3.795285
  N      -3.405473     -5.695856      5.165784
  C      -2.802041     -6.952130      4.707896
  C      -3.444160     -7.328940      3.384234
  H      -2.985311     -7.767262      5.425680
  H      -1.704549     -6.856292      4.611145
  H      -4.483478     -7.636856      3.563114
  H      -2.913836     -8.163356      2.895399
  H      -6.589748     -5.817729      1.193937
  H      -6.234266     -6.867731      2.573489
  H      -4.273769     -5.472411      0.674535
  H      -4.448851     -7.227302      0.940618
  H      -1.050995     -4.022899      1.476377
  H      -2.598364     -4.146911      0.613069
  H      -1.395663     -5.985262      2.754241
  H      -1.885060     -6.452755      1.105823
  C      -5.300148      0.386502      1.618394
  C      -3.905791     -0.222641      1.642400
  N      -3.883025     -1.437479      2.462259
  C      -2.577164     -2.104584      2.493495
  C      -1.677454     -1.496554      3.582036
  C      -0.203397     -1.776920      3.408749
  F       0.064263     -3.168758      3.549620
  C      -8.162497     -0.757557      4.127606
  C      -8.379313     -2.236693      3.841107
  N      -7.113589     -2.872252      3.483272
  C      -7.150309     -4.309227      3.272304
  C      -7.702354     -5.161635      4.451171
  C      -6.887765     -5.004639      5.716557
  F      -6.919657     -6.179094      6.487938
  C      -0.346559     -3.617148      8.039779
  C      -0.498549     -4.362274      6.713017
  N      -1.835630     -4.215250      6.132218
  C      -2.947064     -5.139691      6.454673
  C      -2.636078     -6.201715      7.508942
  C      -3.908324     -6.919120      7.930049
  F      -3.582308     -7.968058      8.807776
  H      -5.327170      1.261848      0.955200
  H      -5.609441      0.705546      2.624158
  H      -6.038543     -0.342473      1.251143
  H      -3.191497      0.499800      2.070577
  H      -3.558604     -0.423335      0.606127
  H      -4.581565     -2.099149      2.108411
  H      -2.054255     -1.959688      1.520766
  H      -2.004587     -1.831557      4.575480
  H      -1.805323     -0.401459      3.557102
  H       0.158524     -1.490768      2.408527
  H       0.395734     -1.263179      4.174107
  H      -7.738835     -0.240976      3.255543
  H      -7.471407     -0.623227      4.974974
  H      -9.111738     -0.273380      4.393407
  H      -9.081245     -2.368450      3.000602
  H      -8.859908     -2.708200      4.723303
  H      -6.386408     -2.627975      4.158076
  H      -7.830441     -4.482834      2.417441
  H      -8.757098     -4.903116      4.624391
  H      -7.679475     -6.220029      4.149814
  H      -5.823084     -4.816894      5.461289
  H      -7.232999     -4.180335      6.359231
  H      -0.579683     -2.551688      7.905105
  H       0.685406     -3.709293      8.407424
  H      -1.016532     -4.011606      8.816522
  H       0.201701     -3.937118      5.980953
  H      -0.211916     -5.423152      6.840091
  H      -1.776035     -4.194664      5.107338
  H      -3.788726     -4.541853      6.842363
  H      -1.896689     -6.935561      7.157528
  H      -2.202179     -5.712306      8.391582
  H      -4.592468     -6.239065      8.460978
  H      -4.446947     -7.357335      7.075113
  N      -4.360859     -3.000055      4.915968
  N      -4.282767     -2.149230      5.795538
  H      -4.680809     -1.230649      5.507554
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.955199683558
  N      -2.753910     -3.558774      2.624464
  C      -2.104669     -4.338268      1.565905
  C      -2.129877     -5.801588      1.956803
  N      -3.474744     -6.132357      2.498406
  C      -4.500654     -6.248790      1.423332
  C      -5.875410     -6.000597      2.017995
  N      -5.823835     -4.807953      2.874963
  Mo     -4.102382     -4.423130      3.777381
  N      -3.395918     -5.675268      5.153639
  C      -2.797060     -6.938763      4.709562
  C      -3.439723     -7.325354      3.388067
  H      -2.986145     -7.746153      5.434710
  H      -1.698957     -6.850314      4.614155
  H      -4.477020     -7.637640      3.569515
  H      -2.905596     -8.159416      2.902769
  H      -6.596412     -5.850081      1.195575
  H      -6.225108     -6.886841      2.580126
  H      -4.282099     -5.479954      0.671189
  H      -4.439722     -7.236623      0.936232
  H      -1.054945     -4.024936      1.450704
  H      -2.604183     -4.161406      0.594714
  H      -1.395015     -5.971899      2.754243
  H      -1.878841     -6.461803      1.109837
  C      -5.286282      0.422623      1.689959
  C      -3.891527     -0.186446      1.689586
  N      -3.869200     -1.429899      2.464624
  C      -2.566583     -2.103029      2.476621
  C      -1.648963     -1.504686      3.554856
  C      -0.185011     -1.839544      3.391835
  F       0.036301     -3.234753      3.573881
  C      -8.190192     -0.785842      4.130251
  C      -8.400642     -2.265059      3.839815
  N      -7.131590     -2.891951      3.479088
  C      -7.157226     -4.329818      3.274328
  C      -7.688047     -5.183020      4.462693
  C      -6.865203     -5.010536      5.722241
  F      -6.891732     -6.179749      6.501421
  C      -0.347550     -3.614651      8.040452
  C      -0.495986     -4.364804      6.716065
  N      -1.824272     -4.208366      6.120332
  C      -2.951704     -5.112223      6.440268
  C      -2.662107     -6.165141      7.510091
  C      -3.937739     -6.886342      7.912248
  F      -3.624302     -7.907182      8.826895
  H      -5.313618      1.324113      1.062716
  H      -5.594522      0.702256      2.707892
  H      -6.025359     -0.290860      1.294864
  H      -3.177883      0.521175      2.142137
  H      -3.545065     -0.349145      0.646364
  H      -4.564954     -2.079611      2.084289
  H      -2.053335     -1.960357      1.497463
  H      -1.989986     -1.806818      4.554574
  H      -1.736508     -0.406555      3.506770
  H       0.187492     -1.594851      2.384489
  H       0.430405     -1.324359      4.143120
  H      -7.768756     -0.264950      3.259418
  H      -7.499694     -0.650840      4.978060
  H      -9.141472     -0.306205      4.397079
  H      -9.102513     -2.398219      2.999433
  H      -8.878928     -2.740889      4.721055
  H      -6.405156     -2.639927      4.151051
  H      -7.844391     -4.512391      2.426801
  H      -8.744776     -4.939363      4.645067
  H      -7.653135     -6.242544      4.166416
  H      -5.800971     -4.818727      5.462706
  H      -7.214542     -4.182988      6.358496
  H      -0.562538     -2.546429      7.897339
  H       0.679346     -3.720196      8.418730
  H      -1.030514     -3.994305      8.812877
  H       0.214911     -3.950187      5.988275
  H      -0.221585     -5.428413      6.850069
  H      -1.762254     -4.178134      5.096925
  H      -3.788657     -4.497816      6.811168
  H      -1.912475     -6.898426      7.178985
  H      -2.248577     -5.667037      8.397530
  H      -4.645645     -6.201435      8.404238
  H      -4.445264     -7.354094      7.054478
  N      -4.372862     -2.988794      4.885821
  N      -4.315843     -2.125725      5.754970
  H      -4.686765     -1.206322      5.434488
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.955955729803
  N      -2.754114     -3.553949      2.609926
  C      -2.103377     -4.339991      1.555988
  C      -2.126989     -5.800561      1.956873
  N      -3.474461     -6.128843      2.497589
  C      -4.498324     -6.255536      1.419301
  C      -5.875151     -6.013637      2.013218
  N      -5.828665     -4.816210      2.865419
  Mo     -4.106630     -4.416969      3.763096
  N      -3.391629     -5.657412      5.143018
  C      -2.796012     -6.926343      4.711021
  C      -3.436986     -7.320989      3.390745
  H      -2.990139     -7.727176      5.442021
  H      -1.697430     -6.843305      4.618267
  H      -4.472671     -7.637741      3.572232
  H      -2.898352     -8.153315      2.907720
  H      -6.598181     -5.871478      1.191206
  H      -6.219000     -6.899204      2.579703
  H      -4.284591     -5.484272      0.668175
  H      -4.428400     -7.242460      0.932018
  H      -1.054257     -4.027056      1.435635
  H      -2.603724     -4.171591      0.583682
  H      -1.395686     -5.960911      2.759541
  H      -1.872043     -6.468421      1.117294
  C      -5.275322      0.452144      1.756938
  C      -3.879502     -0.154261      1.732830
  N      -3.855034     -1.420387      2.469898
  C      -2.556246     -2.100324      2.460786
  C      -1.616764     -1.510137      3.523351
  C      -0.164243     -1.894612      3.362877
  F       0.018258     -3.289869      3.582713
  C      -8.220234     -0.814106      4.136355
  C      -8.423529     -2.292332      3.836148
  N      -7.150081     -2.909525      3.474295
  C      -7.163976     -4.347969      3.273903
  C      -7.674507     -5.202137      4.470367
  C      -6.845254     -5.014975      5.724915
  F      -6.868524     -6.178287      6.512313
  C      -0.350743     -3.614256      8.043028
  C      -0.495688     -4.371772      6.722423
  N      -1.814678     -4.205440      6.111603
  C      -2.956446     -5.090260      6.428491
  C      -2.684878     -6.136394      7.510215
  C      -3.962934     -6.856270      7.904631
  F      -3.659905     -7.846956      8.855175
  H      -5.306017      1.373919      1.160031
  H      -5.580507      0.698527      2.784372
  H      -6.015134     -0.248930      1.341601
  H      -3.166114      0.541098      2.203571
  H      -3.536833     -0.284560      0.683768
  H      -4.549105     -2.058879      2.068027
  H      -2.056925     -1.961706      1.473258
  H      -1.965196     -1.778914      4.530540
  H      -1.666554     -0.411028      3.451788
  H       0.210083     -1.689033      2.347506
  H       0.470263     -1.377090      4.096386
  H      -7.796177     -0.286388      3.270846
  H      -7.534563     -0.681662      4.988498
  H      -9.174501     -0.339273      4.401105
  H      -9.122404     -2.423612      2.992928
  H      -8.902409     -2.775459      4.713124
  H      -6.426637     -2.651316      4.146485
  H      -7.856275     -4.539078      2.432432
  H      -8.732925     -4.972664      4.661112
  H      -7.627531     -6.262635      4.179143
  H      -5.781058     -4.820398      5.462158
  H      -7.197562     -4.183460      6.354363
  H      -0.545628     -2.543596      7.889560
  H       0.670221     -3.733765      8.433207
  H      -1.047734     -3.976523      8.810995
  H       0.226587     -3.970398      5.998645
  H      -0.234913     -5.437632      6.865776
  H      -1.750913     -4.160999      5.089372
  H      -3.787088     -4.460894      6.787809
  H      -1.930834     -6.871054      7.192062
  H      -2.282782     -5.631580      8.399068
  H      -4.687808     -6.164565      8.360983
  H      -4.447594     -7.353503      7.050811
  N      -4.386326     -2.977913      4.860964
  N      -4.347682     -2.104113      5.720522
  H      -4.684553     -1.183125      5.368226
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.956487115625
  N      -2.751828     -3.552849      2.604000
  C      -2.098696     -4.345343      1.554936
  C      -2.126514     -5.804329      1.961286
  N      -3.478264     -6.127877      2.498717
  C      -4.497390     -6.262622      1.414816
  C      -5.877008     -6.022550      2.003857
  N      -5.834788     -4.822345      2.853578
  Mo     -4.113927     -4.412691      3.752443
  N      -3.395649     -5.645892      5.134940
  C      -2.804406     -6.920341      4.713787
  C      -3.441958     -7.320547      3.393425
  H      -3.004412     -7.715069      5.449813
  H      -1.705252     -6.842968      4.624972
  H      -4.477218     -7.639708      3.572278
  H      -2.899829     -8.151177      2.911744
  H      -6.598555     -5.883700      1.180040
  H      -6.220896     -6.906994      2.571974
  H      -4.284064     -5.489931      0.664829
  H      -4.419547     -7.249163      0.928596
  H      -1.048844     -4.036014      1.433266
  H      -2.596664     -4.180641      0.580684
  H      -1.400633     -5.960105      2.769653
  H      -1.868969     -6.477959      1.127412
  C      -5.263599      0.474405      1.824335
  C      -3.866643     -0.128252      1.778115
  N      -3.841179     -1.414741      2.479154
  C      -2.546080     -2.100692      2.452442
  C      -1.590712     -1.517013      3.503609
  C      -0.144492     -1.925906      3.341678
  F       0.025707     -3.318236      3.586263
  C      -8.248114     -0.836798      4.131989
  C      -8.446930     -2.314025      3.824037
  N      -7.169325     -2.924506      3.464926
  C      -7.172584     -4.364014      3.270390
  C      -7.664721     -5.217372      4.474680
  C      -6.830040     -5.017356      5.724840
  F      -6.853944     -6.173607      6.521539
  C      -0.347930     -3.609039      8.031682
  C      -0.494402     -4.381982      6.720158
  N      -1.805824     -4.207336      6.097915
  C      -2.958933     -5.074519      6.417479
  C      -2.697272     -6.114072      7.508642
  C      -3.974712     -6.830430      7.908056
  F      -3.675409     -7.786378      8.894707
  H      -5.298285      1.413423      1.255141
  H      -5.565942      0.690230      2.859608
  H      -6.003853     -0.215539      1.391578
  H      -3.153563      0.554674      2.266382
  H      -3.527800     -0.227614      0.724423
  H      -4.532322     -2.041599      2.054136
  H      -2.059427     -1.963607      1.458051
  H      -1.942047     -1.765388      4.515618
  H      -1.617785     -0.418115      3.418219
  H       0.225566     -1.743054      2.320418
  H       0.500983     -1.401904      4.060805
  H      -7.816542     -0.305269      3.272388
  H      -7.570103     -0.707133      4.990700
  H      -9.204931     -0.363491      4.390172
  H      -9.140753     -2.442755      2.976203
  H      -8.929538     -2.802192      4.696077
  H      -6.450800     -2.661016      4.139986
  H      -7.868371     -4.564048      2.433999
  H      -8.724097     -4.999126      4.673186
  H      -7.607990     -6.279040      4.189273
  H      -5.765127     -4.823281      5.458893
  H      -7.181709     -4.179969      6.346911
  H      -0.520446     -2.537005      7.861912
  H       0.667265     -3.742045      8.432703
  H      -1.057961     -3.947413      8.798454
  H       0.238114     -4.000205      5.996021
  H      -0.248967     -5.449036      6.879111
  H      -1.744641     -4.145327      5.077432
  H      -3.781508     -4.431831      6.771644
  H      -1.942855     -6.850860      7.196372
  H      -2.297887     -5.602417      8.394782
  H      -4.712174     -6.131486      8.331778
  H      -4.443611     -7.360293      7.065378
  N      -4.402123     -2.969944      4.841104
  N      -4.383307     -2.086898      5.692302
  H      -4.681185     -1.164436      5.309138
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.956881504499
  N      -2.744272     -3.553022      2.613958
  C      -2.088438     -4.348640      1.567647
  C      -2.126345     -5.808514      1.970393
  N      -3.483372     -6.127085      2.500835
  C      -4.495551     -6.262701      1.409371
  C      -5.878440     -6.020607      1.989945
  N      -5.839157     -4.822492      2.842954
  Mo     -4.121612     -4.410295      3.750064
  N      -3.407033     -5.644787      5.132510
  C      -2.819812     -6.922659      4.716165
  C      -3.452958     -7.322045      3.393560
  H      -3.025557     -7.714661      5.453530
  H      -1.720095     -6.849254      4.632295
  H      -4.489635     -7.639728      3.566795
  H      -2.910096     -8.151746      2.911431
  H      -6.594612     -5.876975      1.162240
  H      -6.228814     -6.905141      2.554032
  H      -4.277016     -5.489123      0.661563
  H      -4.413226     -7.248989      0.923891
  H      -1.036138     -4.045586      1.451326
  H      -2.580073     -4.179156      0.590926
  H      -1.406645     -5.969158      2.783329
  H      -1.868072     -6.482446      1.137263
  C      -5.248933      0.485760      1.853146
  C      -3.852337     -0.117223      1.800076
  N      -3.829458     -1.411150      2.488487
  C      -2.536707     -2.101444      2.455682
  C      -1.574823     -1.518671      3.500660
  C      -0.128768     -1.922349      3.328786
  F       0.051622     -3.313514      3.569048
  C      -8.274265     -0.855329      4.139207
  C      -8.467173     -2.330444      3.817937
  N      -7.184658     -2.933358      3.461861
  C      -7.179874     -4.373152      3.266857
  C      -7.660091     -5.228837      4.473440
  C      -6.824013     -5.024666      5.722935
  F      -6.851531     -6.177297      6.523768
  C      -0.336970     -3.604288      8.008946
  C      -0.490667     -4.398074      6.710570
  N      -1.797988     -4.216942      6.083313
  C      -2.958601     -5.069038      6.410295
  C      -2.702645     -6.103002      7.508333
  C      -3.982005     -6.806241      7.922009
  F      -3.685890     -7.731608      8.938570
  H      -5.284165      1.429715      1.292214
  H      -5.550505      0.692386      2.890557
  H      -5.990044     -0.199990      1.415222
  H      -3.138717      0.559850      2.295226
  H      -3.515066     -0.206185      0.745074
  H      -4.518976     -2.032046      2.051449
  H      -2.057393     -1.967912      1.457317
  H      -1.922063     -1.766611      4.514266
  H      -1.600030     -0.419548      3.415755
  H       0.232312     -1.735000      2.305065
  H       0.518908     -1.395269      4.043742
  H      -7.832274     -0.317618      3.288808
  H      -7.606882     -0.731100      5.007002
  H      -9.234448     -0.384382      4.389042
  H      -9.154295     -2.453498      2.963796
  H      -8.954259     -2.827206      4.682443
  H      -6.472655     -2.668614      4.143374
  H      -7.876598     -4.577293      2.432465
  H      -8.720091     -5.017528      4.676479
  H      -7.597175     -6.290644      4.189478
  H      -5.758039     -4.832952      5.456554
  H      -7.172044     -4.183223      6.341710
  H      -0.488319     -2.532383      7.819479
  H       0.673488     -3.748623      8.418281
  H      -1.057387     -3.915994      8.777471
  H       0.249673     -4.040180      5.982072
  H      -0.260975     -5.464900      6.889461
  H      -1.743493     -4.136312      5.064045
  H      -3.773848     -4.416447      6.763740
  H      -1.954958     -6.847061      7.197362
  H      -2.296402     -5.586440      8.388566
  H      -4.722212     -6.095877      8.320979
  H      -4.446945     -7.362796      7.094309
  N      -4.418537     -2.967820      4.834393
  N      -4.413652     -2.077826      5.679004
  H      -4.677359     -1.154691      5.271836
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.957284473175
  N      -2.735484     -3.553597      2.636553
  C      -2.078824     -4.347514      1.588285
  C      -2.131058     -5.810685      1.978073
  N      -3.493325     -6.125349      2.500638
  C      -4.498293     -6.256412      1.401853
  C      -5.883814     -6.011581      1.973936
  N      -5.846182     -4.819233      2.834562
  Mo     -4.133030     -4.408209      3.752433
  N      -3.423100     -5.649533      5.132519
  C      -2.841208     -6.929755      4.715044
  C      -3.471607     -7.323417      3.389670
  H      -3.051572     -7.721346      5.451747
  H      -1.741114     -6.859480      4.634564
  H      -4.511034     -7.635657      3.557055
  H      -2.931663     -8.153797      2.905597
  H      -6.593249     -5.857927      1.142114
  H      -6.243240     -6.897664      2.530020
  H      -4.272027     -5.482102      0.656905
  H      -4.414358     -7.242469      0.916406
  H      -1.023002     -4.052892      1.482486
  H      -2.562159     -4.164517      0.609841
  H      -1.416298     -5.985263      2.792567
  H      -1.874822     -6.479023      1.139993
  C      -5.235629      0.486253      1.853866
  C      -3.837836     -0.115318      1.809869
  N      -3.820447     -1.408974      2.500171
  C      -2.527665     -2.101253      2.478650
  C      -1.578860     -1.520797      3.536964
  C      -0.130058     -1.919942      3.385098
  F       0.050839     -3.310901      3.623396
  C      -8.302586     -0.863847      4.124213
  C      -8.490625     -2.339948      3.804213
  N      -7.202907     -2.939186      3.458626
  C      -7.190094     -4.379896      3.266052
  C      -7.660814     -5.239245      4.473225
  C      -6.825447     -5.036887      5.724253
  F      -6.858611     -6.188060      6.526095
  C      -0.298533     -3.597096      7.952029
  C      -0.473463     -4.419329      6.673807
  N      -1.782349     -4.231514      6.053574
  C      -2.946937     -5.066806      6.399949
  C      -2.687428     -6.094297      7.503035
  C      -3.968641     -6.775725      7.945018
  F      -3.670219     -7.671818      8.987338
  H      -5.270008      1.427349      1.288045
  H      -5.543565      0.696651      2.888764
  H      -5.973510     -0.202763      1.415398
  H      -3.127374      0.561791      2.309391
  H      -3.494906     -0.205588      0.756993
  H      -4.505398     -2.028716      2.053766
  H      -2.040399     -1.968114      1.484432
  H      -1.941562     -1.771872      4.544226
  H      -1.602155     -0.421059      3.456168
  H       0.244149     -1.726697      2.367052
  H       0.505103     -1.392639      4.111202
  H      -7.847386     -0.329575      3.278071
  H      -7.647848     -0.736850      5.001208
  H      -9.265971     -0.391355      4.358321
  H      -9.169852     -2.464782      2.944045
  H      -8.983247     -2.837175      4.665070
  H      -6.499706     -2.671434      4.148356
  H      -7.886573     -4.588889      2.432937
  H      -8.721190     -5.032127      4.679292
  H      -7.594665     -6.300704      4.188199
  H      -5.758023     -4.849436      5.459564
  H      -7.166951     -4.192396      6.342648
  H      -0.427970     -2.527079      7.737493
  H       0.709723     -3.752722      8.363043
  H      -1.024137     -3.875694      8.728719
  H       0.269747     -4.093794      5.932794
  H      -0.262451     -5.484565      6.878730
  H      -1.744014     -4.130618      5.035798
  H      -3.753136     -4.405739      6.759001
  H      -1.953919     -6.850423      7.187761
  H      -2.262393     -5.573432      8.372072
  H      -4.701954     -6.049133      8.327110
  H      -4.442783     -7.355465      7.138420
  N      -4.438789     -2.968518      4.836753
  N      -4.446171     -2.072490      5.676024
  H      -4.680109     -1.149637      5.248815
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.957720423652
  N      -2.722383     -3.553244      2.664066
  C      -2.065612     -4.344764      1.613473
  C      -2.131763     -5.811237      1.989706
  N      -3.498964     -6.122177      2.502392
  C      -4.495956     -6.245187      1.396222
  C      -5.884334     -5.997008      1.958799
  N      -5.848590     -4.812170      2.828838
  Mo     -4.140726     -4.404686      3.758271
  N      -3.438733     -5.654504      5.137262
  C      -2.862243     -6.936327      4.717241
  C      -3.488680     -7.322274      3.388052
  H      -3.078928     -7.728431      5.451824
  H      -1.761659     -6.869375      4.641469
  H      -4.531537     -7.626979      3.548681
  H      -2.952763     -8.154837      2.903343
  H      -6.585923     -5.831770      1.122447
  H      -6.253720     -6.885249      2.504916
  H      -4.259996     -5.470247      0.654847
  H      -4.412395     -7.230844      0.909901
  H      -1.006392     -4.058156      1.519096
  H      -2.540461     -4.148002      0.633631
  H      -1.421893     -6.000888      2.805145
  H      -1.876984     -6.472581      1.145735
  C      -5.227576      0.477467      1.842231
  C      -3.828623     -0.122438      1.808976
  N      -3.812268     -1.408226      2.514894
  C      -2.518230     -2.099776      2.501499
  C      -1.577540     -1.516260      3.565042
  C      -0.122903     -1.888976      3.405775
  F       0.079001     -3.281853      3.611715
  C      -8.332760     -0.873162      4.122003
  C      -8.510728     -2.349348      3.796049
  N      -7.215914     -2.941245      3.461985
  C      -7.195641     -4.381556      3.265743
  C      -7.661646     -5.247992      4.468799
  C      -6.831006     -5.052328      5.724473
  F      -6.872105     -6.205304      6.522937
  C      -0.259964     -3.604471      7.907246
  C      -0.457150     -4.451809      6.648161
  N      -1.766058     -4.252307      6.033678
  C      -2.937202     -5.066504      6.395157
  C      -2.681971     -6.089773      7.502848
  C      -3.970450     -6.742743      7.965926
  F      -3.678594     -7.615902      9.029764
  H      -5.263440      1.409232      1.261243
  H      -5.538055      0.702874      2.873086
  H      -5.963371     -0.219960      1.413439
  H      -3.119703      0.560699      2.302502
  H      -3.483771     -0.225610      0.758111
  H      -4.496086     -2.031771      2.071852
  H      -2.027501     -1.969111      1.509051
  H      -1.936449     -1.786027      4.568693
  H      -1.617403     -0.415782      3.499286
  H       0.247352     -1.666328      2.392236
  H       0.503567     -1.367761      4.143831
  H      -7.864396     -0.337025      3.284045
  H      -7.693290     -0.745589      5.010046
  H      -9.301159     -0.403334      4.340209
  H      -9.179751     -2.474179      2.927974
  H      -9.009358     -2.852164      4.650023
  H      -6.523719     -2.673411      4.162999
  H      -7.890612     -4.591706      2.431871
  H      -8.722931     -5.044448      4.674612
  H      -7.592699     -6.308027      4.178779
  H      -5.761566     -4.868616      5.466303
  H      -7.168121     -4.207470      6.344884
  H      -0.365403     -2.536841      7.669184
  H       0.744886     -3.774152      8.321218
  H      -0.991854     -3.849693      8.689616
  H       0.290413     -4.160387      5.897527
  H      -0.268702     -5.515409      6.878342
  H      -1.740993     -4.131245      5.016936
  H      -3.734410     -4.395720      6.756855
  H      -1.965430     -6.861350      7.186403
  H      -2.239155     -5.568368      8.362952
  H      -4.692542     -5.996870      8.332112
  H      -4.455633     -7.337597      7.176872
  N      -4.455324     -2.968193      4.843195
  N      -4.468895     -2.066797      5.677483
  H      -4.672703     -1.144118      5.233956
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.950915336110
  N      -2.728399     -3.519241      2.662110
  C      -2.056319     -4.329213      1.585353
  C      -2.116592     -5.816441      1.952223
  N      -3.497711     -6.148789      2.476717
  C      -4.516780     -6.279758      1.359276
  C      -5.925742     -6.041674      1.935746
  N      -5.898023     -4.832702      2.835020
  Mo     -4.171527     -4.396330      3.781507
  N      -3.433492     -5.677569      5.164494
  C      -2.836478     -6.981005      4.718719
  C      -3.467633     -7.373237      3.370126
  H      -3.043557     -7.781172      5.447068
  H      -1.737158     -6.902190      4.639761
  H      -4.505752     -7.691475      3.533913
  H      -2.923891     -8.197199      2.880056
  H      -6.630905     -5.878688      1.102522
  H      -6.285908     -6.935244      2.478687
  H      -4.292197     -5.498000      0.621507
  H      -4.426356     -7.261361      0.866705
  H      -0.998251     -4.039839      1.491134
  H      -2.533533     -4.129576      0.607433
  H      -1.402997     -6.004897      2.764540
  H      -1.859690     -6.470545      1.103457
  C      -5.209599      0.537556      1.802323
  C      -3.799856     -0.040768      1.758060
  N      -3.775600     -1.321302      2.468204
  C      -2.491365     -2.044430      2.470099
  C      -1.541686     -1.460417      3.527670
  C      -0.091630     -1.866246      3.383695
  F       0.085078     -3.257951      3.619901
  C      -8.315430     -0.856646      4.080141
  C      -8.555589     -2.332586      3.787078
  N      -7.281291     -2.964835      3.462323
  C      -7.263373     -4.409354      3.281708
  C      -7.723584     -5.273078      4.498170
  C      -6.893387     -5.075148      5.765794
  F      -6.936358     -6.230625      6.561632
  C      -0.254834     -3.611304      7.954993
  C      -0.451770     -4.449394      6.690219
  N      -1.762979     -4.253942      6.078240
  C      -2.923955     -5.094130      6.447161
  C      -2.650970     -6.125283      7.545653
  C      -3.926103     -6.800387      8.013400
  F      -3.616384     -7.678888      9.066432
  H      -5.265027      1.468121      1.221419
  H      -5.523797      0.757265      2.834526
  H      -5.935311     -0.172637      1.378030
  H      -3.092449      0.648488      2.244722
  H      -3.462708     -0.140212      0.704223
  H      -4.463771     -1.939891      2.028820
  H      -1.994549     -1.938751      1.477614
  H      -1.908555     -1.703524      4.536372
  H      -1.561991     -0.361707      3.439311
  H       0.290097     -1.673012      2.368830
  H       0.541269     -1.343311      4.114462
  H      -7.825850     -0.355256      3.229455
  H      -7.667601     -0.737441      4.963105
  H      -9.262628     -0.343053      4.291553
  H      -9.230990     -2.452973      2.923472
  H      -9.070129     -2.799776      4.651874
  H      -6.585831     -2.697066      4.158098
  H      -7.959632     -4.625215      2.450188
  H      -8.785362     -5.073280      4.703821
  H      -7.649504     -6.332929      4.209882
  H      -5.819868     -4.885825      5.516195
  H      -7.237103     -4.234196      6.387723
  H      -0.367129     -2.542583      7.725201
  H       0.752390     -3.778074      8.363521
  H      -0.981329     -3.866104      8.738417
  H       0.290896     -4.147253      5.938612
  H      -0.255510     -5.513942      6.912198
  H      -1.746166     -4.123298      5.059799
  H      -3.724949     -4.434140      6.821104
  H      -1.927512     -6.884463      7.215888
  H      -2.208250     -5.606087      8.406624
  H      -4.655079     -6.067919      8.392452
  H      -4.408718     -7.393556      7.222531
  N      -4.471568     -2.955284      4.892301
  N      -4.502432     -2.048402      5.736691
  H      -4.711962     -1.125107      5.297980
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5489.937489705810
  N      -2.722779     -3.519180      2.676369
  C      -2.060753     -4.322300      1.603931
  C      -2.128322     -5.804572      1.961991
  N      -3.501219     -6.130449      2.487621
  C      -4.515043     -6.262805      1.378768
  C      -5.915161     -6.020645      1.950878
  N      -5.885242     -4.822885      2.843906
  Mo     -4.168170     -4.381471      3.785201
  N      -3.427790     -5.657667      5.160167
  C      -2.844115     -6.955930      4.720235
  C      -3.472839     -7.344629      3.378853
  H      -3.057795     -7.751430      5.451517
  H      -1.744697     -6.881976      4.642559
  H      -4.512406     -7.658725      3.541407
  H      -2.930768     -8.170578      2.890653
  H      -6.618407     -5.851775      1.117469
  H      -6.279452     -6.912467      2.493236
  H      -4.287265     -5.486170      0.636801
  H      -4.428267     -7.248012      0.892873
  H      -1.001172     -4.037851      1.513218
  H      -2.537237     -4.113914      0.628018
  H      -1.412781     -6.003764      2.769919
  H      -1.879607     -6.454110      1.107547
  C      -5.200795      0.524369      1.789475
  C      -3.793120     -0.058174      1.770388
  N      -3.780200     -1.340549      2.479055
  C      -2.493822     -2.052901      2.482204
  C      -1.554723     -1.463885      3.544273
  C      -0.100972     -1.852121      3.402503
  F       0.087038     -3.244481      3.625453
  C      -8.384832     -0.880175      4.068991
  C      -8.578083     -2.360752      3.767309
  N      -7.282569     -2.964456      3.464908
  C      -7.248912     -4.407073      3.285989
  C      -7.706369     -5.271863      4.497774
  C      -6.892357     -5.067156      5.770384
  F      -6.947150     -6.217394      6.573267
  C      -0.191820     -3.654112      7.934195
  C      -0.414047     -4.501503      6.678865
  N      -1.720071     -4.276969      6.070548
  C      -2.901164     -5.083161      6.433380
  C      -2.656826     -6.121168      7.529886
  C      -3.953549     -6.756650      7.994360
  F      -3.673983     -7.628292      9.062023
  H      -5.243163      1.455551      1.208216
  H      -5.530426      0.743875      2.816042
  H      -5.921554     -0.182774      1.351273
  H      -3.093887      0.630538      2.269924
  H      -3.438182     -0.158503      0.722575
  H      -4.465034     -1.958814      2.032843
  H      -1.995199     -1.948467      1.490926
  H      -1.923064     -1.717736      4.549213
  H      -1.586203     -0.364320      3.463905
  H       0.281905     -1.644231      2.390772
  H       0.523305     -1.329782      4.141353
  H      -7.888592     -0.366346      3.231338
  H      -7.762206     -0.745911      4.967736
  H      -9.350029     -0.391430      4.257173
  H      -9.234000     -2.494897      2.890796
  H      -9.095395     -2.844055      4.621576
  H      -6.604619     -2.685496      4.174858
  H      -7.940623     -4.631852      2.453442
  H      -8.771540     -5.079797      4.694649
  H      -7.622470     -6.331972      4.212222
  H      -5.816793     -4.882522      5.539043
  H      -7.242599     -4.221836      6.382794
  H      -0.271509     -2.585277      7.691934
  H       0.809492     -3.847450      8.345839
  H      -0.927698     -3.878183      8.718808
  H       0.337643     -4.230688      5.924327
  H      -0.249195     -5.567722      6.914250
  H      -1.708059     -4.120832      5.056882
  H      -3.689990     -4.407618      6.804385
  H      -1.954566     -6.901051      7.202436
  H      -2.202288     -5.614657      8.392771
  H      -4.666143     -5.999835      8.356968
  H      -4.445415     -7.348970      7.207922
  N      -4.478932     -2.947035      4.885150
  N      -4.492085     -2.032846      5.715393
  H      -4.679452     -1.112983      5.259882
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.960336927715
  N      -2.716141     -3.519680      2.692927
  C      -2.065953     -4.313248      1.625526
  C      -2.141580     -5.788875      1.972721
  N      -3.503748     -6.107111      2.500268
  C      -4.512890     -6.240589      1.403482
  C      -5.901700     -5.993476      1.972497
  N      -5.868146     -4.808755      2.857293
  Mo     -4.161536     -4.363878      3.791728
  N      -3.418437     -5.634783      5.155679
  C      -2.849664     -6.925515      4.720922
  C      -3.476014     -7.309550      3.388135
  H      -3.069687     -7.716128      5.455226
  H      -1.750294     -6.856226      4.643627
  H      -4.516915     -7.619606      3.549851
  H      -2.935669     -8.137235      2.901438
  H      -6.603566     -5.817993      1.139638
  H      -6.270227     -6.882878      2.515069
  H      -4.282472     -5.470144      0.656207
  H      -4.431706     -7.229992      0.925317
  H      -1.004883     -4.033934      1.538470
  H      -2.542107     -4.094387      0.652406
  H      -1.423398     -6.000749      2.774953
  H      -1.902907     -6.432766      1.111438
  C      -5.193152      0.502254      1.762302
  C      -3.788684     -0.085177      1.776583
  N      -3.788774     -1.367292      2.487645
  C      -2.498942     -2.063998      2.494762
  C      -1.574572     -1.465777      3.562042
  C      -0.116090     -1.831339      3.424729
  F       0.086895     -3.223400      3.634726
  C      -8.461101     -0.903819      4.052208
  C      -8.597935     -2.388567      3.743606
  N      -7.279160     -2.958636      3.467410
  C      -7.229136     -4.398803      3.291316
  C      -7.686840     -5.263217      4.497332
  C      -6.892467     -5.051356      5.775664
  F      -6.961908     -6.195373      6.586587
  C      -0.117745     -3.709175      7.913111
  C      -0.369976     -4.562207      6.666216
  N      -1.670706     -4.304553      6.065221
  C      -2.873448     -5.073371      6.420192
  C      -2.662164     -6.120608      7.511903
  C      -3.982459     -6.711109      7.970142
  F      -3.737284     -7.580176      9.048751
  H      -5.219296      1.432031      1.177623
  H      -5.541583      0.725143      2.780751
  H      -5.907268     -0.202844      1.309484
  H      -3.100160      0.605004      2.289293
  H      -3.411662     -0.190293      0.737052
  H      -4.469342     -1.987323      2.035947
  H      -1.997369     -1.961769      1.505310
  H      -1.944686     -1.730975      4.562812
  H      -1.621276     -0.365688      3.488913
  H       0.268301     -1.607604      2.416740
  H       0.496822     -1.307707      4.172459
  H      -7.960241     -0.375417      3.228711
  H      -7.867408     -0.751266      4.967396
  H      -9.446079     -0.445868      4.214115
  H      -9.231212     -2.539671      2.853301
  H      -9.116600     -2.889859      4.586682
  H      -6.620816     -2.666663      4.191989
  H      -7.914657     -4.633300      2.456756
  H      -8.755631     -5.077941      4.682518
  H      -7.593424     -6.323865      4.215794
  H      -5.815006     -4.872711      5.566307
  H      -7.250335     -4.200915      6.376619
  H      -0.163904     -2.640829      7.660558
  H       0.877437     -3.931220      8.325389
  H      -0.860636     -3.902640      8.699863
  H       0.388705     -4.323014      5.908053
  H      -0.237821     -5.629626      6.912802
  H      -1.663168     -4.122232      5.057641
  H      -3.648581     -4.381871      6.789322
  H      -1.984625     -6.922675      7.185730
  H      -2.194946     -5.630911      8.378295
  H      -4.673896     -5.928289      8.318976
  H      -4.486627     -7.296822      7.185761
  N      -4.482464     -2.939245      4.880288
  N      -4.490903     -2.035439      5.715020
  H      -4.672524     -1.110183      5.266450
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.961126828062
  N      -2.710703     -3.520263      2.709054
  C      -2.072172     -4.304110      1.647100
  C      -2.155114     -5.772851      1.983865
  N      -3.506181     -6.083683      2.513359
  C      -4.510485     -6.218374      1.428783
  C      -5.887917     -5.966351      1.994559
  N      -5.850878     -4.794941      2.871054
  Mo     -4.155019     -4.346429      3.798213
  N      -3.408603     -5.611305      5.151214
  C      -2.854666     -6.894146      4.721794
  C      -3.478810     -7.273987      3.397930
  H      -3.080723     -7.679702      5.459300
  H      -1.755352     -6.829454      4.644637
  H      -4.520941     -7.580241      3.559019
  H      -2.940089     -8.103453      2.912900
  H      -6.588327     -5.784182      1.162234
  H      -6.260761     -6.853373      2.537240
  H      -4.277527     -5.454294      0.676057
  H      -4.434860     -7.211960      0.958514
  H      -1.009747     -4.029523      1.563488
  H      -2.548110     -4.075237      0.676799
  H      -1.434204     -5.997083      2.780183
  H      -1.926385     -6.411025      1.115903
  C      -5.185672      0.480764      1.738181
  C      -3.785243     -0.111622      1.785381
  N      -3.798410     -1.394141      2.497468
  C      -2.505306     -2.075315      2.507816
  C      -1.595431     -1.468859      3.580449
  C      -0.132637     -1.811858      3.447168
  F       0.085311     -3.203455      3.643460
  C      -8.535761     -0.929666      4.031920
  C      -8.615587     -2.416888      3.718555
  N      -7.274868     -2.952855      3.469862
  C      -7.208905     -4.390439      3.296685
  C      -7.667455     -5.254320      4.496756
  C      -6.893101     -5.035426      5.780585
  F      -6.977962     -6.172954      6.599508
  C      -0.042870     -3.766400      7.890172
  C      -0.326670     -4.623784      6.651993
  N      -1.621772     -4.332995      6.059556
  C      -2.845483     -5.063320      6.406928
  C      -2.668034     -6.118336      7.494360
  C      -4.010514     -6.662538      7.946322
  F      -3.799822     -7.527637      9.035799
  H      -5.195295      1.409768      1.151562
  H      -5.552896      0.705892      2.748348
  H      -5.892751     -0.221709      1.269859
  H      -3.107778      0.579576      2.311719
  H      -3.386185     -0.220607      0.754578
  H      -4.474836     -2.015402      2.039858
  H      -2.000860     -1.974501      1.520249
  H      -1.966900     -1.746001      4.576905
  H      -1.657293     -0.368486      3.515219
  H       0.252719     -1.571829      2.443094
  H       0.469169     -1.287676      4.203799
  H      -8.030956     -0.386843      3.222578
  H      -7.972312     -0.759252      4.962873
  H      -9.538929     -0.503221      4.166529
  H      -9.225071     -2.584835      2.814762
  H      -9.135097     -2.935696      4.550496
  H      -6.637006     -2.648364      4.208984
  H      -7.888061     -4.634406      2.460047
  H      -8.739705     -5.075620      4.669869
  H      -7.564767     -6.315485      4.219476
  H      -5.814013     -4.862963      5.593672
  H      -7.258520     -4.179747      6.369605
  H      -0.056001     -2.699657      7.627515
  H       0.945762     -4.016883      8.302151
  H      -0.790863     -3.929259      8.679617
  H       0.437070     -4.416275      5.889636
  H      -0.226795     -5.691320      6.909532
  H      -1.617951     -4.124465      5.058729
  H      -3.606208     -4.355551      6.773941
  H      -2.016027     -6.942044      7.169936
  H      -2.188781     -5.645520      8.364129
  H      -4.679452     -5.854166      8.281197
  H      -4.527257     -7.241263      7.164174
  N      -4.486129     -2.931297      4.875287
  N      -4.489295     -2.037489      5.713894
  H      -4.665131     -1.107085      5.272044
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.962768573607
  N      -2.737159     -3.528667      2.672297
  C      -2.094201     -4.314732      1.613958
  C      -2.154961     -5.783657      1.969572
  N      -3.501764     -6.102868      2.506735
  C      -4.508171     -6.244193      1.423437
  C      -5.887258     -5.993038      1.991270
  N      -5.850785     -4.821208      2.869249
  Mo     -4.152712     -4.364395      3.782127
  N      -3.393709     -5.609494      5.144975
  C      -2.836266     -6.893740      4.719965
  C      -3.467324     -7.286565      3.400326
  H      -3.054876     -7.678473      5.460925
  H      -1.736279     -6.827710      4.637651
  H      -4.507025     -7.598241      3.569805
  H      -2.927371     -8.118495      2.919389
  H      -6.590590     -5.814045      1.159891
  H      -6.258224     -6.882222      2.533816
  H      -4.280038     -5.481777      0.666470
  H      -4.430392     -7.238481      0.953815
  H      -1.035511     -4.026070      1.519426
  H      -2.578194     -4.104251      0.641901
  H      -1.426557     -5.989925      2.764582
  H      -1.921482     -6.429151      1.107630
  C      -5.191669      0.524454      1.800749
  C      -3.794982     -0.079033      1.827881
  N      -3.813081     -1.378682      2.509516
  C      -2.525546     -2.078822      2.500289
  C      -1.597421     -1.505998      3.579835
  C      -0.140392     -1.873961      3.433433
  F       0.056493     -3.271350      3.612866
  C      -8.495125     -0.921952      4.012382
  C      -8.591612     -2.411202      3.713509
  N      -7.258444     -2.964569      3.466869
  C      -7.205993     -4.404397      3.290984
  C      -7.677799     -5.266013      4.489141
  C      -6.901932     -5.046196      5.771021
  F      -6.989520     -6.182933      6.592183
  C      -0.058939     -3.738274      7.900813
  C      -0.332359     -4.590374      6.657498
  N      -1.630118     -4.310105      6.062125
  C      -2.851092     -5.048178      6.403782
  C      -2.669800     -6.085677      7.511137
  C      -4.005645     -6.653271      7.954515
  F      -3.790647     -7.521297      9.040480
  H      -5.195201      1.470888      1.243167
  H      -5.556037      0.721491      2.818522
  H      -5.904212     -0.158032      1.312397
  H      -3.111484      0.594476      2.367883
  H      -3.399909     -0.165039      0.793349
  H      -4.498411     -1.980393      2.040167
  H      -2.023191     -1.957264      1.513732
  H      -1.968305     -1.793322      4.574395
  H      -1.640270     -0.404768      3.533142
  H       0.243995     -1.630146      2.430313
  H       0.475443     -1.369649      4.191789
  H      -7.992900     -0.389535      3.193271
  H      -7.923198     -0.747019      4.937321
  H      -9.493494     -0.486532      4.151469
  H      -9.203238     -2.581135      2.811760
  H      -9.116781     -2.916269      4.549884
  H      -6.618756     -2.669728      4.207167
  H      -7.886614     -4.639036      2.452286
  H      -8.748944     -5.081500      4.660886
  H      -7.581117     -6.327513      4.212468
  H      -5.820881     -4.874058      5.578426
  H      -7.268336     -4.189510      6.358099
  H      -0.087308     -2.670100      7.645391
  H       0.933738     -3.977031      8.309519
  H      -0.802712     -3.916947      8.690190
  H       0.428261     -4.368727      5.895803
  H      -0.219761     -5.659326      6.907801
  H      -1.616724     -4.119915      5.057874
  H      -3.615952     -4.336700      6.758011
  H      -1.997882     -6.899789      7.206009
  H      -2.208784     -5.592652      8.379201
  H      -4.689338     -5.857915      8.289386
  H      -4.507946     -7.234675      7.166065
  N      -4.478674     -2.934585      4.859822
  N      -4.486879     -2.031256      5.691146
  H      -4.679894     -1.105253      5.249655
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.964082279112
  N      -2.766389     -3.530858      2.640605
  C      -2.117098     -4.316603      1.587679
  C      -2.152896     -5.782904      1.962849
  N      -3.494741     -6.112627      2.506356
  C      -4.504027     -6.260294      1.426245
  C      -5.883919     -6.014386      1.998746
  N      -5.847021     -4.844835      2.879485
  Mo     -4.147495     -4.376763      3.773976
  N      -3.370452     -5.600540      5.141258
  C      -2.813572     -6.886547      4.722213
  C      -3.453159     -7.289864      3.407944
  H      -3.026656     -7.669505      5.467443
  H      -1.713115     -6.822777      4.634261
  H      -4.490180     -7.606266      3.586684
  H      -2.913516     -8.124660      2.930281
  H      -6.591205     -5.837720      1.169668
  H      -6.251450     -6.907222      2.539422
  H      -4.283704     -5.498374      0.666051
  H      -4.423026     -7.254095      0.955319
  H      -1.063656     -4.012176      1.481199
  H      -2.608680     -4.127278      0.614252
  H      -1.417323     -5.968912      2.756490
  H      -1.912467     -6.435112      1.107364
  C      -5.202774      0.559256      1.851735
  C      -3.809166     -0.051687      1.863540
  N      -3.832791     -1.365024      2.519159
  C      -2.551293     -2.078407      2.488753
  C      -1.604516     -1.524966      3.565809
  C      -0.152719     -1.913091      3.407039
  F       0.031233     -3.312753      3.587342
  C      -8.471205     -0.916371      3.974197
  C      -8.572643     -2.409568      3.698931
  N      -7.241090     -2.974231      3.472696
  C      -7.198977     -4.415624      3.294998
  C      -7.683939     -5.277211      4.488581
  C      -6.910664     -5.059299      5.771552
  F      -7.008333     -6.195267      6.594131
  C      -0.042795     -3.746020      7.919664
  C      -0.319506     -4.589522      6.671751
  N      -1.616453     -4.302737      6.074975
  C      -2.846241     -5.033690      6.402869
  C      -2.682490     -6.060487      7.525091
  C      -4.021777     -6.635240      7.947255
  F      -3.821777     -7.508658      9.031452
  H      -5.199412      1.522735      1.324548
  H      -5.568375      0.726298      2.874992
  H      -5.917958     -0.103119      1.340371
  H      -3.122303      0.607227      2.416636
  H      -3.415448     -0.117860      0.826984
  H      -4.526579     -1.949744      2.041343
  H      -2.056806     -1.942050      1.499700
  H      -1.971801     -1.812057      4.562083
  H      -1.631603     -0.423489      3.525696
  H       0.227040     -1.676207      2.400734
  H       0.476079     -1.415986      4.159196
  H      -7.965703     -0.397885      3.147321
  H      -7.902167     -0.726946      4.898088
  H      -9.468996     -0.476707      4.103191
  H      -9.174981     -2.590354      2.793089
  H      -9.109896     -2.898649      4.536956
  H      -6.611451     -2.687209      4.223641
  H      -7.879032     -4.640448      2.452712
  H      -8.754900     -5.089089      4.656392
  H      -7.590967     -6.338580      4.210806
  H      -5.826249     -4.891183      5.581428
  H      -7.278833     -4.201146      6.355388
  H      -0.071238     -2.676142      7.671149
  H       0.950881     -3.987097      8.324412
  H      -0.784274     -3.929668      8.709616
  H       0.440067     -4.364812      5.909811
  H      -0.208266     -5.660815      6.915292
  H      -1.590789     -4.116132      5.070082
  H      -3.608240     -4.311712      6.742073
  H      -1.999896     -6.872706      7.239158
  H      -2.239363     -5.556842      8.396077
  H      -4.713697     -5.844684      8.276016
  H      -4.509409     -7.213425      7.147759
  N      -4.470246     -2.937575      4.850689
  N      -4.489238     -2.027997      5.675385
  H      -4.688456     -1.104724      5.231863
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.965211677210
  N      -2.793428     -3.526321      2.616852
  C      -2.135800     -4.311378      1.569986
  C      -2.149858     -5.774274      1.961941
  N      -3.487548     -6.113954      2.509105
  C      -4.499614     -6.267163      1.432621
  C      -5.879820     -6.029006      2.010948
  N      -5.842657     -4.862388      2.895289
  Mo     -4.142301     -4.381820      3.772206
  N      -3.344745     -5.587273      5.139879
  C      -2.792028     -6.876251      4.725662
  C      -3.440258     -7.286324      3.416500
  H      -3.002203     -7.657050      5.474506
  H      -1.691419     -6.817510      4.632385
  H      -4.475142     -7.605110      3.603637
  H      -2.902758     -8.124123      2.940752
  H      -6.590972     -5.854024      1.184576
  H      -6.242959     -6.925901      2.548794
  H      -4.287927     -5.504645      0.670618
  H      -4.414815     -7.259777      0.959334
  H      -1.087345     -3.993224      1.454371
  H      -2.631802     -4.141521      0.594828
  H      -1.409811     -5.942046      2.755436
  H      -1.901381     -6.432056      1.112613
  C      -5.215246      0.586084      1.884768
  C      -3.823150     -0.028025      1.888506
  N      -3.850584     -1.350124      2.527119
  C      -2.574543     -2.072648      2.477701
  C      -1.612073     -1.530104      3.548687
  C      -0.165592     -1.937856      3.384612
  F       0.006189     -3.337613      3.580116
  C      -8.470875     -0.916085      3.927299
  C      -8.566176     -2.413693      3.676096
  N      -7.230619     -2.981619      3.484574
  C      -7.192625     -4.423527      3.304121
  C      -7.689032     -5.286718      4.491696
  C      -6.921455     -5.072100      5.778277
  F      -7.035049     -6.206762      6.601896
  C      -0.001251     -3.782028      7.936998
  C      -0.293058     -4.615348      6.686050
  N      -1.586616     -4.308007      6.090982
  C      -2.831618     -5.019832      6.403440
  C      -2.695212     -6.038975      7.537705
  C      -4.043161     -6.609071      7.936091
  F      -3.867332     -7.485210      9.021992
  H      -5.206232      1.563092      1.383293
  H      -5.585768      0.727045      2.910483
  H      -5.929603     -0.060248      1.352266
  H      -3.135695      0.622076      2.451034
  H      -3.428743     -0.081163      0.851450
  H      -4.552493     -1.922500      2.046385
  H      -2.089357     -1.927336      1.484976
  H      -1.977714     -1.808677      4.548144
  H      -1.623936     -0.428788      3.505859
  H       0.211266     -1.716988      2.373711
  H       0.473527     -1.440094      4.127431
  H      -7.955322     -0.410422      3.098298
  H      -7.916138     -0.708032      4.855866
  H      -9.471779     -0.477381      4.034276
  H      -9.148743     -2.609709      2.760527
  H      -9.120874     -2.889469      4.510370
  H      -6.622792     -2.700740      4.254961
  H      -7.870294     -4.639674      2.457403
  H      -8.760487     -5.096856      4.654128
  H      -7.597380     -6.347594      4.211775
  H      -5.833179     -4.911668      5.596466
  H      -7.290960     -4.211490      6.357630
  H      -0.016686     -2.710524      7.694019
  H       0.990670     -4.037327      8.337309
  H      -0.742382     -3.960736      8.728182
  H       0.467168     -4.398297      5.922356
  H      -0.196171     -5.689462      6.924905
  H      -1.549513     -4.111959      5.088823
  H      -3.584589     -4.282427      6.728236
  H      -2.009652     -6.855176      7.270206
  H      -2.266219     -5.529556      8.412374
  H      -4.738303     -5.816803      8.253646
  H      -4.517704     -7.183558      7.126313
  N      -4.464185     -2.937463      4.847705
  N      -4.499117     -2.023715      5.667128
  H      -4.693124     -1.101672      5.218488
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.966211861843
  N      -2.816636     -3.517672      2.599839
  C      -2.150522     -4.302223      1.558512
  C      -2.146933     -5.762063      1.963481
  N      -3.480909     -6.110945      2.513168
  C      -4.495640     -6.270212      1.440537
  C      -5.875805     -6.040089      2.024550
  N      -5.839035     -4.875719      2.911930
  Mo     -4.138615     -4.381640      3.773749
  N      -3.320534     -5.572388      5.139942
  C      -2.772722     -6.864611      4.729815
  C      -3.427901     -7.279575      3.424955
  H      -2.981598     -7.642975      5.481898
  H      -1.672189     -6.810894      4.632413
  H      -4.461020     -7.599928      3.618981
  H      -2.892547     -8.119739      2.950379
  H      -6.590391     -5.866789      1.200715
  H      -6.234248     -6.940456      2.560040
  H      -4.292371     -5.507066      0.677063
  H      -4.406843     -7.261840      0.965558
  H      -1.106290     -3.973042      1.436541
  H      -2.648828     -4.148286      0.581740
  H      -1.404241     -5.914782      2.757407
  H      -1.890836     -6.423995      1.119329
  C      -5.225634      0.609121      1.907158
  C      -3.834476     -0.006698      1.906950
  N      -3.864446     -1.334045      2.535543
  C      -2.593408     -2.063506      2.468703
  C      -1.618013     -1.527752      3.532563
  C      -0.175998     -1.950791      3.365976
  F      -0.013045     -3.349346      3.580070
  C      -8.484932     -0.921061      3.879687
  C      -8.568657     -2.422274      3.647741
  N      -7.226508     -2.988832      3.499974
  C      -7.188385     -4.430553      3.314833
  C      -7.694156     -5.296485      4.495900
  C      -6.934603     -5.084226      5.787599
  F      -7.067196     -6.216180      6.613166
  C       0.054162     -3.833551      7.949091
  C      -0.261007     -4.657393      6.697688
  N      -1.549429     -4.321162      6.106801
  C      -2.812025     -5.006586      6.404541
  C      -2.707081     -6.018941      7.549202
  C      -4.066143     -6.575641      7.926374
  F      -3.917899     -7.450471      9.017196
  H      -5.212101      1.596064      1.425646
  H      -5.601686      0.729693      2.933593
  H      -5.938111     -0.024893      1.357654
  H      -3.147024      0.638402      2.475183
  H      -3.439274     -0.052530      0.869864
  H      -4.574602     -1.897452      2.056416
  H      -2.117841     -1.912800      1.471972
  H      -1.982206     -1.796446      4.535433
  H      -1.617821     -0.426760      3.484271
  H       0.198079     -1.746935      2.350550
  H       0.470979     -1.448965      4.099114
  H      -7.952770     -0.425211      3.055187
  H      -7.953228     -0.695909      4.817678
  H      -9.490258     -0.485911      3.956942
  H      -9.123723     -2.632651      2.718358
  H      -9.145437     -2.888818      4.472156
  H      -6.649268     -2.714081      4.295497
  H      -7.862465     -4.639198      2.463290
  H      -8.766576     -5.106644      4.652049
  H      -7.601345     -6.356786      4.214124
  H      -5.842660     -4.933843      5.616962
  H      -7.304978     -4.219845      6.360759
  H       0.060259     -2.761268      7.708852
  H       1.042303     -4.110219      8.344616
  H      -0.687351     -3.999329      8.742591
  H       0.500478     -4.456229      5.930691
  H      -0.187034     -5.733828      6.934908
  H      -1.502210     -4.107016      5.109406
  H      -3.552373     -4.251409      6.715790
  H      -2.024788     -6.843567      7.299017
  H      -2.287508     -5.506266      8.426592
  H      -4.760075     -5.776760      8.229834
  H      -4.530723     -7.147817      7.109290
  N      -4.462775     -2.934835      4.847029
  N      -4.517929     -2.017958      5.661701
  H      -4.698600     -1.096375      5.205672
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.967120823746
  N      -2.836634     -3.507418      2.587750
  C      -2.163044     -4.291401      1.550855
  C      -2.145050     -5.748831      1.965402
  N      -3.475407     -6.106511      2.517469
  C      -4.492367     -6.273309      1.448634
  C      -5.872423     -6.050876      2.037403
  N      -5.837201     -4.887618      2.926504
  Mo     -4.137830     -4.378539      3.775904
  N      -3.300014     -5.556740      5.140384
  C      -2.756124     -6.851889      4.734383
  C      -3.415893     -7.271776      3.433081
  H      -2.964241     -7.627420      5.489835
  H      -1.655788     -6.801702      4.634132
  H      -4.447339     -7.594127      3.632463
  H      -2.881437     -8.113323      2.959621
  H      -6.589922     -5.879855      1.215628
  H      -6.226038     -6.953876      2.571627
  H      -4.297016     -5.510091      0.683359
  H      -4.399150     -7.264539      0.973459
  H      -1.122285     -3.953403      1.424555
  H      -2.662700     -4.149736      0.572900
  H      -1.400512     -5.889383      2.759721
  H      -1.882349     -6.413509      1.125225
  C      -5.230838      0.632224      1.929819
  C      -3.840791      0.014268      1.926845
  N      -3.873545     -1.317269      2.547365
  C      -2.607716     -2.053351      2.463707
  C      -1.620884     -1.525656      3.521480
  C      -0.182989     -1.961348      3.351869
  F      -0.027806     -3.358996      3.579648
  C      -8.506075     -0.931149      3.833628
  C      -8.577070     -2.434737      3.614037
  N      -7.228261     -2.998282      3.516002
  C      -7.187161     -4.439415      3.324577
  C      -7.700231     -5.308635      4.499281
  C      -6.950276     -5.096242      5.796759
  F      -7.103007     -6.223551      6.626021
  C       0.116143     -3.888088      7.951181
  C      -0.228389     -4.705008      6.702951
  N      -1.511018     -4.336681      6.118752
  C      -2.790863     -4.992136      6.404544
  C      -2.717330     -5.996321      7.559429
  C      -4.087836     -6.533994      7.920817
  F      -3.966425     -7.402124      9.020079
  H      -5.213037      1.627098      1.465062
  H      -5.611985      0.735985      2.956266
  H      -5.941686      0.008989      1.366090
  H      -3.152926      0.655040      2.499498
  H      -3.445048     -0.026272      0.889776
  H      -4.591987     -1.872516      2.071124
  H      -2.141196     -1.898257      1.463359
  H      -1.983581     -1.787418      4.526961
  H      -1.610367     -0.424901      3.470061
  H       0.188195     -1.770485      2.332904
  H       0.470883     -1.457278      4.077263
  H      -7.951529     -0.441604      3.020230
  H      -8.003818     -0.693583      4.784657
  H      -9.515240     -0.499826      3.876328
  H      -9.098777     -2.655629      2.667927
  H      -9.180050     -2.896015      4.422452
  H      -6.688262     -2.730545      4.339629
  H      -7.856827     -4.641927      2.468122
  H      -8.773991     -5.120538      4.648558
  H      -7.603923     -6.368467      4.216799
  H      -5.855217     -4.956967      5.638157
  H      -7.321291     -4.226734      6.361700
  H       0.148077     -2.816503      7.709714
  H       1.099433     -4.189093      8.341122
  H      -0.624797     -4.034782      8.748892
  H       0.533401     -4.525847      5.930611
  H      -0.181739     -5.782425      6.942424
  H      -1.455751     -4.099590      5.127609
  H      -3.516790     -4.218469      6.702820
  H      -2.042514     -6.832085      7.325787
  H      -2.302734     -5.480594      8.437481
  H      -4.777294     -5.725296      8.208290
  H      -4.545988     -7.106997      7.100694
  N      -4.468415     -2.930719      4.845401
  N      -4.548136     -2.011170      5.654970
  H      -4.710135     -1.089907      5.190161
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.967960039407
  N      -2.853645     -3.496707      2.579396
  C      -2.174268     -4.280012      1.545561
  C      -2.143939     -5.735644      1.967036
  N      -3.470629     -6.101818      2.521702
  C      -4.489409     -6.277025      1.456476
  C      -5.869304     -6.061944      2.049277
  N      -5.836486     -4.899089      2.939166
  Mo     -4.138939     -4.374164      3.778054
  N      -3.282638     -5.541285      5.140857
  C      -2.741351     -6.838770      4.738946
  C      -3.403913     -7.263913      3.440681
  H      -2.948675     -7.611339      5.497830
  H      -1.641248     -6.790470      4.636710
  H      -4.433673     -7.588979      3.644247
  H      -2.869068     -8.105906      2.968279
  H      -6.589448     -5.893588      1.229275
  H      -6.217994     -6.967041      2.583029
  H      -4.301472     -5.514101      0.689183
  H      -4.391502     -7.268261      0.982126
  H      -1.136467     -3.934809      1.415693
  H      -2.675412     -4.147738      0.567078
  H      -1.397668     -5.866268      2.761336
  H      -1.875835     -6.401887      1.129660
  C      -5.231516      0.655710      1.953961
  C      -3.842849      0.034987      1.948842
  N      -3.879167     -1.300639      2.561201
  C      -2.618575     -2.043072      2.462120
  C      -1.621914     -1.524627      3.515378
  C      -0.187673     -1.970494      3.341995
  F      -0.039351     -3.367940      3.577425
  C      -8.530058     -0.945098      3.790393
  C      -8.588189     -2.450166      3.577838
  N      -7.234005     -3.010048      3.532136
  C      -7.187880     -4.450429      3.333730
  C      -7.706217     -5.323306      4.502519
  C      -6.966252     -5.109131      5.805777
  F      -7.138980     -6.230577      6.639684
  C       0.181078     -3.942618      7.944029
  C      -0.197115     -4.754683      6.702237
  N      -1.473655     -4.353275      6.126923
  C      -2.769722     -4.976729      6.403312
  C      -2.727916     -5.970616      7.568874
  C      -4.110506     -6.484131      7.917782
  F      -4.016619     -7.340754      9.028578
  H      -5.209346      1.657352      1.504186
  H      -5.617495      0.744840      2.980012
  H      -5.940989      0.042601      1.377549
  H      -3.154421      0.671069      2.526090
  H      -3.446261     -0.000524      0.911951
  H      -4.605157     -1.847889      2.087181
  H      -2.159976     -1.883857      1.458804
  H      -1.983256     -1.782798      4.522533
  H      -1.602677     -0.423985      3.463694
  H       0.180800     -1.787867      2.320571
  H       0.472136     -1.466597      4.062081
  H      -7.950433     -0.458948      2.992659
  H      -8.060651     -0.699173      4.755907
  H      -9.541798     -0.517519      3.796668
  H      -9.073185     -2.678174      2.614113
  H      -9.219063     -2.909204      4.365910
  H      -6.735017     -2.749643      4.383698
  H      -7.852810     -4.648191      2.472605
  H      -8.781474     -5.138192      4.645078
  H      -7.604997     -6.382735      4.220154
  H      -5.868689     -4.981088      5.658816
  H      -7.337529     -4.233809      6.361491
  H       0.241021     -2.873285      7.697854
  H       1.158772     -4.269179      8.327594
  H      -0.557697     -4.065874      8.747684
  H       0.563349     -4.601781      5.922767
  H      -0.180074     -5.831554      6.947266
  H      -1.411938     -4.090890      5.142962
  H      -3.480088     -4.184175      6.688335
  H      -2.063873     -6.819568      7.352014
  H      -2.315359     -5.451651      8.446080
  H      -4.792554     -5.662824      8.186916
  H      -4.564944     -7.060409      7.097855
  N      -4.479363     -2.926060      4.842794
  N      -4.586822     -2.004396      5.646697
  H      -4.726248     -1.083323      5.173080
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.968748872442
  N      -2.868839     -3.485527      2.573701
  C      -2.185144     -4.267984      1.541716
  C      -2.143146     -5.722132      1.968461
  N      -3.465922     -6.096961      2.526164
  C      -4.486465     -6.281185      1.464604
  C      -5.866067     -6.073548      2.061366
  N      -5.836160     -4.910533      2.951325
  Mo     -4.140901     -4.369173      3.780779
  N      -3.266976     -5.526222      5.141695
  C      -2.726992     -6.825436      4.743617
  C      -3.391195     -7.256117      3.448061
  H      -2.933104     -7.595152      5.505885
  H      -1.627157     -6.777551      4.639787
  H      -4.419117     -7.584740      3.655140
  H      -2.854865     -8.097707      2.976528
  H      -6.588977     -5.908355      1.243160
  H      -6.209377     -6.980452      2.595328
  H      -4.305918     -5.518721      0.695174
  H      -4.383674     -7.272617      0.991616
  H      -1.150162     -3.916280      1.408079
  H      -2.688532     -4.143501      0.563408
  H      -1.394914     -5.843948      2.762247
  H      -1.870442     -6.389085      1.133027
  C      -5.230622      0.678777      1.977956
  C      -3.843463      0.055026      1.970806
  N      -3.883508     -1.284365      2.575400
  C      -2.627890     -2.032497      2.462479
  C      -1.622795     -1.523124      3.512135
  C      -0.191777     -1.977386      3.334873
  F      -0.049587     -3.375057      3.574520
  C      -8.553053     -0.960375      3.748328
  C      -8.598743     -2.466518      3.540578
  N      -7.241246     -3.023029      3.548069
  C      -7.189406     -4.462645      3.342824
  C      -7.712187     -5.339168      4.506005
  C      -6.982314     -5.123058      5.815039
  F      -7.175079     -6.238188      6.653504
  C       0.246874     -3.999410      7.931799
  C      -0.167605     -4.805815      6.697754
  N      -1.437716     -4.370506      6.133505
  C      -2.748733     -4.961090      6.401769
  C      -2.738711     -5.943113      7.577978
  C      -4.133741     -6.428986      7.915719
  F      -4.068364     -7.271486      9.039203
  H      -5.204299      1.686206      1.541556
  H      -5.620788      0.755180      3.003481
  H      -5.939048      0.075060      1.390458
  H      -3.154311      0.686426      2.552380
  H      -3.446072      0.024123      0.934116
  H      -4.616247     -1.824247      2.103361
  H      -2.176273     -1.869510      1.456674
  H      -1.983005     -1.779404      4.520404
  H      -1.596178     -0.422545      3.461465
  H       0.174304     -1.800211      2.311659
  H       0.473157     -1.474895      4.051188
  H      -7.948153     -0.476187      2.968443
  H      -8.117482     -0.708215      4.727912
  H      -9.565934     -0.536368      3.718178
  H      -9.045497     -2.699940      2.559956
  H      -9.257499     -2.924611      4.305987
  H      -6.784772     -2.769687      4.425478
  H      -7.849353     -4.656606      2.477166
  H      -8.788911     -5.157216      4.641953
  H      -7.605817     -6.398218      4.224084
  H      -5.882684     -5.006329      5.679384
  H      -7.353320     -4.241755      6.361399
  H       0.335445     -2.933348      7.680049
  H       1.218404     -4.352251      8.307848
  H      -0.488046     -4.098059      8.742425
  H       0.589754     -4.680783      5.910098
  H      -0.181359     -5.881008      6.949295
  H      -1.370140     -4.081624      5.157732
  H      -3.442791     -4.149710      6.673182
  H      -2.087644     -6.806180      7.377865
  H      -2.326345     -5.421012      8.453536
  H      -4.805938     -5.593393      8.165343
  H      -4.586442     -7.009235      7.097606
  N      -4.494015     -2.921443      4.840468
  N      -4.631063     -1.998357      5.638067
  H      -4.746095     -1.077402      5.156677
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.969516112146
  N      -2.883527     -3.473547      2.570048
  C      -2.196714     -4.255066      1.538952
  C      -2.142784     -5.707684      1.970188
  N      -3.461203     -6.091585      2.531642
  C      -4.483812     -6.285517      1.474227
  C      -5.862755     -6.085782      2.075623
  N      -5.836010     -4.921874      2.964776
  Mo     -4.143253     -4.363352      3.785178
  N      -3.252057     -5.511151      5.143705
  C      -2.712284     -6.811607      4.749039
  C      -3.377462     -7.248046      3.456061
  H      -2.916598     -7.578617      5.514654
  H      -1.612774     -6.762932      4.643661
  H      -4.403291     -7.581044      3.666429
  H      -2.838789     -8.088484      2.985118
  H      -6.588994     -5.924644      1.259568
  H      -6.199724     -6.994236      2.610721
  H      -4.311191     -5.523658      0.702477
  H      -4.376031     -7.277263      1.002966
  H      -1.164704     -3.896951      1.400679
  H      -2.703468     -4.137861      0.561548
  H      -1.392216     -5.820871      2.762976
  H      -1.865954     -6.374857      1.136201
  C      -5.230791      0.700652      2.000746
  C      -3.845134      0.073934      1.991024
  N      -3.888139     -1.268314      2.589591
  C      -2.637102     -2.021271      2.463885
  C      -1.624269     -1.519912      3.509903
  C      -0.195929     -1.980410      3.328055
  F      -0.058084     -3.378361      3.570378
  C      -8.573185     -0.974624      3.703342
  C      -8.607098     -2.481644      3.499630
  N      -7.248969     -3.035979      3.563660
  C      -7.191396     -4.474902      3.352267
  C      -7.719161     -5.354533      4.509986
  C      -6.999769     -5.136788      5.825005
  F      -7.213134     -6.245239      6.667699
  C       0.312623     -4.061913      7.918554
  C      -0.139721     -4.858502      6.691325
  N      -1.402889     -4.387671      6.140644
  C      -2.727382     -4.945691      6.401167
  C      -2.747454     -5.915805      7.586945
  C      -4.154044     -6.373886      7.914711
  F      -4.115657     -7.202917      9.049329
  H      -5.201014      1.712756      1.575567
  H      -5.623734      0.766641      3.025953
  H      -5.938834      0.105094      1.404524
  H      -3.154724      0.701412      2.575427
  H      -3.447871      0.046343      0.954228
  H      -4.627226     -1.802129      2.120627
  H      -2.192149     -1.854942      1.455738
  H      -1.982776     -1.775373      4.519192
  H      -1.592060     -0.419359      3.460685
  H       0.167267     -1.807148      2.303172
  H       0.473645     -1.479235      4.040933
  H      -7.942059     -0.491879      2.943725
  H      -8.173556     -0.717385      4.696757
  H      -9.585586     -0.553768      3.635269
  H      -9.012649     -2.719571      2.502543
  H      -9.294923     -2.938958      4.239451
  H      -6.837428     -2.789399      4.465145
  H      -7.845667     -4.665824      2.481811
  H      -8.797250     -5.175125      4.638874
  H      -7.608019     -6.413287      4.228831
  H      -5.898327     -5.031894      5.700757
  H      -7.369903     -4.249350      6.361942
  H       0.429286     -2.999325      7.663496
  H       1.277680     -4.441815      8.284931
  H      -0.416630     -4.138196      8.736804
  H       0.612803     -4.760365      5.895004
  H      -0.184900     -5.931499      6.947543
  H      -1.329321     -4.071347      5.174306
  H      -3.404745     -4.116200      6.659431
  H      -2.110035     -6.792309      7.401880
  H      -2.333773     -5.391206      8.460520
  H      -4.815002     -5.524253      8.146748
  H      -4.606701     -6.956943      7.098556
  N      -4.511294     -2.916617      4.840004
  N      -4.678936     -1.992813      5.630541
  H      -4.769481     -1.072022      5.142790
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.970259009389
  N      -2.898425     -3.460932      2.567925
  C      -2.209342     -4.241531      1.537081
  C      -2.143127     -5.692477      1.972436
  N      -3.456768     -6.085808      2.538251
  C      -4.481635     -6.290369      1.485447
  C      -5.859557     -6.099156      2.092173
  N      -5.836403     -4.933538      2.979544
  Mo     -4.146408     -4.356753      3.791046
  N      -3.237992     -5.495606      5.146789
  C      -2.697398     -6.796920      4.755366
  C      -3.362983     -7.239612      3.464989
  H      -2.899350     -7.561187      5.524448
  H      -1.598260     -6.746364      4.648531
  H      -4.386421     -7.577793      3.678569
  H      -2.821145     -8.078241      2.994489
  H      -6.589736     -5.943232      1.278647
  H      -6.189048     -7.008900      2.629411
  H      -4.317611     -5.529310      0.711146
  H      -4.368574     -7.282555      1.016331
  H      -1.180481     -3.876987      1.393455
  H      -2.720336     -4.131430      0.561141
  H      -1.389985     -5.796910      2.763915
  H      -1.862418     -6.359624      1.139659
  C      -5.231514      0.722206      2.022415
  C      -3.847563      0.092109      2.009736
  N      -3.893310     -1.252243      2.603710
  C      -2.646624     -2.009560      2.466285
  C      -1.626843     -1.515690      3.509009
  C      -0.200844     -1.981176      3.322535
  F      -0.066478     -3.379451      3.566607
  C      -8.589192     -0.987592      3.655528
  C      -8.612720     -2.495206      3.454726
  N      -7.257358     -3.049161      3.578370
  C      -7.194299     -4.487473      3.361728
  C      -7.727738     -5.369406      4.514320
  C      -7.019201     -5.150182      5.835490
  F      -7.253363     -6.251660      6.682059
  C       0.377594     -4.129075      7.904256
  C      -0.113619     -4.911147      6.682544
  N      -1.369280     -4.403372      6.147977
  C      -2.705668     -4.929927      6.401327
  C      -2.753158     -5.888659      7.595497
  C      -4.169746     -6.320724      7.914871
  F      -4.155197     -7.137507      9.058815
  H      -5.198488      1.738065      1.606553
  H      -5.626051      0.779912      3.047518
  H      -5.939951      0.133939      1.419447
  H      -3.155248      0.716078      2.595745
  H      -3.451167      0.066657      0.972578
  H      -4.638363     -1.780943      2.138503
  H      -2.207692     -1.840142      1.456097
  H      -1.983624     -1.771128      4.519121
  H      -1.590139     -0.415129      3.461612
  H       0.159473     -1.810876      2.296162
  H       0.472908     -1.481331      4.032382
  H      -7.930591     -0.505958      2.919028
  H      -8.227943     -0.726737      4.662547
  H      -9.599091     -0.568908      3.547822
  H      -8.974254     -2.736206      2.441800
  H      -9.330786     -2.951680      4.165727
  H      -6.892905     -2.809209      4.501895
  H      -7.842199     -4.676233      2.486242
  H      -8.807081     -5.191839      4.635649
  H      -7.612273     -6.427996      4.234357
  H      -5.916315     -5.057565      5.722687
  H      -7.387906     -4.256532      6.363020
  H       0.521455     -3.069912      7.648747
  H       1.335933     -4.536629      8.258459
  H      -0.344184     -4.186099      8.730801
  H       0.632333     -4.837909      5.877150
  H      -0.190104     -5.981624      6.940942
  H      -1.289698     -4.058868      5.192255
  H      -3.366155     -4.083285      6.647320
  H      -2.129125     -6.777273      7.423266
  H      -2.336971     -5.362177      8.466848
  H      -4.819181     -5.458162      8.131695
  H      -4.623390     -6.905726      7.100617
  N      -4.531596     -2.911549      4.841002
  N      -4.730933     -1.987543      5.623366
  H      -4.797342     -1.067046      5.130433
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.970971297314
  N      -2.913521     -3.447830      2.566508
  C      -2.222743     -4.227564      1.535423
  C      -2.143721     -5.676739      1.974648
  N      -3.452099     -6.080106      2.545474
  C      -4.479366     -6.296749      1.497778
  C      -5.855977     -6.114828      2.110431
  N      -5.837216     -4.946430      2.994755
  Mo     -4.150327     -4.349714      3.797487
  N      -3.224638     -5.479566      5.150270
  C      -2.681645     -6.781234      4.762254
  C      -3.346771     -7.231092      3.474513
  H      -2.880511     -7.542677      5.534985
  H      -1.582948     -6.727306      4.654279
  H      -4.367385     -7.575622      3.691210
  H      -2.800602     -8.067074      3.004427
  H      -6.590707     -5.965688      1.299781
  H      -6.176633     -7.025497      2.651044
  H      -4.324764     -5.536816      0.720559
  H      -4.360421     -7.289561      1.031456
  H      -1.197243     -3.856463      1.385886
  H      -2.738699     -4.124513      0.561433
  H      -1.387840     -5.772054      2.764597
  H      -1.859187     -6.343682      1.142965
  C      -5.232134      0.743844      2.042350
  C      -3.850167      0.109784      2.026884
  N      -3.898874     -1.236178      2.617143
  C      -2.656298     -1.997478      2.469228
  C      -1.630616     -1.510687      3.509368
  C      -0.206346     -1.979149      3.318356
  F      -0.073844     -3.377748      3.563077
  C      -8.599420     -0.999858      3.609648
  C      -8.615334     -2.507743      3.410344
  N      -7.265978     -3.063420      3.590715
  C      -7.198153     -4.501331      3.370267
  C      -7.737834     -5.384497      4.518457
  C      -7.040529     -5.164112      5.845948
  F      -7.295265     -6.258641      6.695733
  C       0.440974     -4.200522      7.888808
  C      -0.090238     -4.963727      6.671841
  N      -1.337234     -4.417096      6.155542
  C      -2.684281     -4.913137      6.401684
  C      -2.758260     -5.860090      7.603809
  C      -4.184003     -6.267139      7.914668
  F      -4.192265     -7.071074      9.067647
  H      -5.195669      1.762744      1.634287
  H      -5.627730      0.795023      3.067394
  H      -5.941469      0.162295      1.433915
  H      -3.155534      0.730349      2.613891
  H      -3.454817      0.085688      0.989308
  H      -4.649307     -1.760479      2.155725
  H      -2.222487     -1.825048      1.457424
  H      -1.985716     -1.767367      4.519962
  H      -1.590912     -0.410031      3.464596
  H       0.151189     -1.810469      2.290756
  H       0.470733     -1.480364      4.025779
  H      -7.914960     -0.519229      2.896615
  H      -8.274787     -0.737119      4.628536
  H      -9.604992     -0.581822      3.464836
  H      -8.934778     -2.750002      2.383830
  H      -9.361797     -2.963038      4.092219
  H      -6.946329     -2.829298      4.532432
  H      -7.839283     -4.689188      2.489842
  H      -8.818299     -5.208015      4.631818
  H      -7.618645     -6.443092      4.240160
  H      -5.936763     -5.084046      5.744476
  H      -7.407247     -4.264449      6.364531
  H       0.612177     -3.145003      7.634997
  H       1.391823     -4.636863      8.228683
  H      -0.271754     -4.240232      8.724261
  H       0.647589     -4.913949      5.856951
  H      -0.198239     -6.031241      6.930359
  H      -1.251248     -4.043996      5.211555
  H      -3.327898     -4.050031      6.635216
  H      -2.147347     -6.760014      7.444043
  H      -2.339641     -5.331676      8.472890
  H      -4.822019     -5.392217      8.115912
  H      -4.638203     -6.854607      7.102426
  N      -4.555335     -2.906598      4.842130
  N      -4.787732     -1.982790      5.614840
  H      -4.829682     -1.062716      5.117716
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971631897081
  N      -2.926313     -3.434210      2.565627
  C      -2.234726     -4.213908      1.534110
  C      -2.144006     -5.661476      1.977161
  N      -3.447294     -6.074251      2.553412
  C      -4.477304     -6.303271      1.511402
  C      -5.852063     -6.130018      2.130880
  N      -5.837725     -4.957580      3.010780
  Mo     -4.153044     -4.341239      3.804055
  N      -3.211253     -5.462796      5.153925
  C      -2.665950     -6.765083      4.769754
  C      -3.330379     -7.222362      3.484805
  H      -2.861769     -7.523287      5.546481
  H      -1.567743     -6.707658      4.660724
  H      -4.348181     -7.573112      3.704536
  H      -2.779744     -8.055601      3.015209
  H      -6.591965     -5.988700      1.323551
  H      -6.163158     -7.040953      2.676276
  H      -4.332287     -5.544940      0.730834
  H      -4.352915     -7.297050      1.048562
  H      -1.212373     -3.837033      1.378440
  H      -2.755965     -4.117490      0.562352
  H      -1.385470     -5.747979      2.765574
  H      -1.856163     -6.328421      1.146594
  C      -5.235074      0.761680      2.060498
  C      -3.853895      0.126043      2.042953
  N      -3.903573     -1.221342      2.629770
  C      -2.663804     -1.985025      2.473319
  C      -1.633917     -1.504860      3.512208
  C      -0.210706     -1.974259      3.317232
  F      -0.078941     -3.373356      3.560846
  C      -8.611647     -1.011071      3.565725
  C      -8.620974     -2.518994      3.365990
  N      -7.278377     -3.076088      3.598589
  C      -7.203160     -4.513812      3.376608
  C      -7.747244     -5.400042      4.520470
  C      -7.062866     -5.178576      5.855426
  F      -7.333086     -6.268789      6.706199
  C       0.506460     -4.277774      7.871691
  C      -0.068106     -5.018817      6.659744
  N      -1.304773     -4.429305      6.163348
  C      -2.662165     -4.894744      6.401914
  C      -2.763142     -5.829002      7.612319
  C      -4.197912     -6.211025      7.914252
  F      -4.229077     -7.001373      9.076408
  H      -5.196929      1.783216      1.659149
  H      -5.632194      0.806782      3.085286
  H      -5.944122      0.184939      1.447095
  H      -3.158051      0.744404      2.631010
  H      -3.459152      0.103864      1.005106
  H      -4.657730     -1.742976      2.171480
  H      -2.233595     -1.809105      1.460663
  H      -1.987774     -1.764378      4.522701
  H      -1.592868     -0.404001      3.471186
  H       0.144688     -1.805429      2.288917
  H       0.468559     -1.476698      4.023443
  H      -7.903617     -0.530316      2.875461
  H      -8.320837     -0.748058      4.595293
  H      -9.612537     -0.593221      3.387436
  H      -8.901638     -2.761161      2.327492
  H      -9.393189     -2.973838      4.019935
  H      -6.999706     -2.845606      4.555378
  H      -7.836164     -4.703443      2.490879
  H      -8.829343     -5.228313      4.626467
  H      -7.620984     -6.457656      4.241542
  H      -5.959475     -5.104100      5.766199
  H      -7.430787     -4.275795      6.367675
  H       0.707447     -3.226487      7.620330
  H       1.448633     -4.745727      8.195291
  H      -0.195656     -4.299224      8.717056
  H       0.660472     -4.993626      5.834683
  H      -0.209999     -6.082887      6.917441
  H      -1.211561     -4.028073      5.231580
  H      -3.288792     -4.015174      6.622153
  H      -2.165381     -6.740182      7.465922
  H      -2.342659     -5.298218      8.479091
  H      -4.824367     -5.323729      8.099129
  H      -4.652274     -6.801464      7.104170
  N      -4.578764     -2.900009      4.842562
  N      -4.843890     -1.976259      5.604656
  H      -4.860167     -1.056798      5.103578
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971079540438
  N      -2.954633     -3.407031      2.568024
  C      -2.259324     -4.183237      1.534166
  C      -2.146358     -5.630021      1.977644
  N      -3.439132     -6.063508      2.563654
  C      -4.475482     -6.312516      1.532575
  C      -5.846903     -6.157544      2.165222
  N      -5.841225     -4.978983      3.039399
  Mo     -4.159856     -4.329523      3.820323
  N      -3.194321     -5.445656      5.161096
  C      -2.637834     -6.744053      4.776626
  C      -3.298911     -7.209798      3.495055
  H      -2.823486     -7.501473      5.555989
  H      -1.541602     -6.673746      4.665651
  H      -4.311045     -7.573357      3.718511
  H      -2.738799     -8.035301      3.023707
  H      -6.596318     -6.029179      1.364275
  H      -6.139498     -7.070356      2.717785
  H      -4.347970     -5.555168      0.747777
  H      -4.341709     -7.307245      1.074240
  H      -1.243051     -3.794469      1.372142
  H      -2.788105     -4.094852      0.566885
  H      -1.382479     -5.704042      2.761769
  H      -1.852843     -6.292906      1.146030
  C      -5.236137      0.789139      2.033328
  C      -3.860138      0.143995      2.032925
  N      -3.924758     -1.200134      2.632036
  C      -2.688902     -1.960474      2.479816
  C      -1.668577     -1.486158      3.526158
  C      -0.244288     -1.949462      3.342505
  F      -0.112205     -3.349263      3.575751
  C      -8.577116     -1.029430      3.512732
  C      -8.593664     -2.536660      3.325265
  N      -7.286039     -3.095857      3.609998
  C      -7.212763     -4.534051      3.388892
  C      -7.775904     -5.412254      4.530867
  C      -7.111319     -5.188531      5.876212
  F      -7.411025     -6.267040      6.731636
  C       0.585969     -4.400430      7.853437
  C      -0.045123     -5.096080      6.643607
  N      -1.266843     -4.445690      6.180699
  C      -2.629988     -4.878031      6.405238
  C      -2.759069     -5.797614      7.618138
  C      -4.200608     -6.149566      7.908985
  F      -4.252816     -6.933346      9.064676
  H      -5.183771      1.807252      1.626594
  H      -5.640284      0.841508      3.053927
  H      -5.948194      0.215371      1.415680
  H      -3.159475      0.763811      2.622102
  H      -3.458770      0.111153      0.995639
  H      -4.682204     -1.725161      2.179762
  H      -2.254154     -1.780209      1.471505
  H      -2.028046     -1.754105      4.532747
  H      -1.633095     -0.385771      3.490628
  H       0.119157     -1.770349      2.320548
  H       0.427348     -1.460196      4.059897
  H      -7.860247     -0.546473      2.850890
  H      -8.316420     -0.766111      4.529471
  H      -9.552014     -0.615033      3.309404
  H      -8.834234     -2.778957      2.296465
  H      -9.379209     -2.991583      3.943999
  H      -7.054664     -2.870085      4.562581
  H      -7.834130     -4.724942      2.494679
  H      -8.857915     -5.231803      4.618530
  H      -7.651617     -6.472354      4.260753
  H      -6.010680     -5.137966      5.801499
  H      -7.471918     -4.274854      6.374984
  H       0.815374     -3.357086      7.612530
  H       1.517536     -4.904749      8.148874
  H      -0.093597     -4.411111      8.713473
  H       0.664182     -5.091333      5.805925
  H      -0.226733     -6.152801      6.889520
  H      -1.157272     -4.007621      5.270629
  H      -3.234926     -3.985063      6.611940
  H      -2.181152     -6.719918      7.482423
  H      -2.332002     -5.268079      8.482210
  H      -4.804377     -5.252016      8.089162
  H      -4.664069     -6.731398      7.098785
  N      -4.620449     -2.897083      4.854508
  N      -4.919394     -1.970162      5.596938
  H      -4.924556     -1.051515      5.107343
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972215391529
  N      -2.971441     -3.378208      2.580768
  C      -2.278099     -4.154626      1.541574
  C      -2.147258     -5.603570      1.982897
  N      -3.430275     -6.055150      2.579875
  C      -4.471954     -6.318349      1.559131
  C      -5.836790     -6.179705      2.206355
  N      -5.837483     -4.997978      3.078538
  Mo     -4.156037     -4.318062      3.847111
  N      -3.173869     -5.436703      5.175997
  C      -2.611200     -6.733140      4.786014
  C      -3.272041     -7.201435      3.507763
  H      -2.787686     -7.491162      5.566525
  H      -1.516913     -6.651866      4.670803
  H      -4.280059     -7.572346      3.734752
  H      -2.706875     -8.019980      3.031403
  H      -6.596074     -6.060069      1.412903
  H      -6.112499     -7.094745      2.763859
  H      -4.358756     -5.560192      0.772931
  H      -4.332068     -7.312911      1.102580
  H      -1.266490     -3.756507      1.372464
  H      -2.816804     -4.071324      0.579444
  H      -1.376865     -5.669541      2.761649
  H      -1.852683     -6.261287      1.147326
  C      -5.232924      0.828696      2.014863
  C      -3.866059      0.160335      2.025542
  N      -3.938330     -1.175174      2.641470
  C      -2.705477     -1.934921      2.491650
  C      -1.689535     -1.466063      3.546190
  C      -0.262528     -1.934949      3.372816
  F      -0.144100     -3.342277      3.587519
  C      -8.631481     -1.024111      3.424818
  C      -8.613007     -2.542920      3.230452
  N      -7.307823     -3.113191      3.619069
  C      -7.218044     -4.558586      3.409000
  C      -7.802160     -5.421591      4.553473
  C      -7.156752     -5.188727      5.910054
  F      -7.480076     -6.254072      6.774823
  C       0.672906     -4.527997      7.825411
  C      -0.011555     -5.175082      6.620023
  N      -1.216047     -4.459613      6.193036
  C      -2.582711     -4.866532      6.409265
  C      -2.728355     -5.778317      7.621017
  C      -4.178842     -6.101118      7.910552
  F      -4.248362     -6.877420      9.067409
  H      -5.174721      1.838045      1.596322
  H      -5.633812      0.901157      3.027544
  H      -5.946346      0.260026      1.406346
  H      -3.158940      0.778140      2.604684
  H      -3.468227      0.106055      0.990906
  H      -4.695686     -1.704890      2.199057
  H      -2.266875     -1.755619      1.485723
  H      -2.058780     -1.741313      4.547745
  H      -1.653493     -0.361882      3.519646
  H       0.114881     -1.745391      2.358639
  H       0.406332     -1.459917      4.105746
  H      -7.849422     -0.549922      2.812028
  H      -8.455460     -0.747525      4.492986
  H      -9.619405     -0.601845      3.126793
  H      -8.776335     -2.793218      2.165358
  H      -9.454761     -2.992844      3.793954
  H      -7.136945     -2.876082      4.593678
  H      -7.821066     -4.763746      2.501669
  H      -8.884250     -5.229703      4.618372
  H      -7.680158     -6.487119      4.298555
  H      -6.058465     -5.165891      5.845729
  H      -7.508224     -4.261322      6.395483
  H       0.936139     -3.487808      7.591094
  H       1.593752     -5.073206      8.093733
  H       0.009300     -4.528188      8.698789
  H       0.682858     -5.184346      5.771634
  H      -0.234283     -6.227877      6.849666
  H      -1.093761     -3.990163      5.305065
  H      -3.168271     -3.962067      6.609179
  H      -2.170464     -6.713337      7.490526
  H      -2.287912     -5.251602      8.480391
  H      -4.763631     -5.188185      8.084186
  H      -4.652512     -6.678314      7.103126
  N      -4.653577     -2.897174      4.875213
  N      -4.972358     -1.970880      5.608643
  H      -4.971812     -1.057252      5.138666
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.968160603394
  N      -2.948522     -3.384768      2.572314
  C      -2.260046     -4.165709      1.534092
  C      -2.136281     -5.615203      1.975604
  N      -3.421225     -6.061015      2.572148
  C      -4.460148     -6.322196      1.547687
  C      -5.824386     -6.176047      2.189742
  N      -5.824111     -4.996682      3.062543
  Mo     -4.140818     -4.321111      3.834883
  N      -3.175969     -5.443734      5.167493
  C      -2.613511     -6.741037      4.783189
  C      -3.267811     -7.208569      3.500759
  H      -2.793805     -7.496332      5.566136
  H      -1.518956     -6.660344      4.671576
  H      -4.277233     -7.578455      3.722548
  H      -2.701041     -8.026286      3.025268
  H      -6.580556     -6.052813      1.395016
  H      -6.105705     -7.088571      2.746701
  H      -4.340799     -5.564690      0.762597
  H      -4.322567     -7.317347      1.092583
  H      -1.245884     -3.772052      1.364544
  H      -2.800443     -4.079649      0.571542
  H      -1.366680     -5.684551      2.755647
  H      -1.845946     -6.274096      1.139951
  C      -5.266649      0.805285      2.071291
  C      -3.889307      0.163879      2.051032
  N      -3.929939     -1.181964      2.643198
  C      -2.688505     -1.941009      2.479887
  C      -1.664880     -1.466397      3.529952
  C      -0.241758     -1.923837      3.339985
  F      -0.113511     -3.325427      3.552863
  C      -8.619391     -1.076632      3.494389
  C      -8.612539     -2.549666      3.227391
  N      -7.289939     -3.120097      3.616181
  C      -7.203175     -4.554444      3.392433
  C      -7.792739     -5.412636      4.531460
  C      -7.148979     -5.179893      5.890020
  F      -7.475600     -6.246571      6.754803
  C       0.682673     -4.524665      7.801382
  C      -0.007890     -5.197081      6.611346
  N      -1.204446     -4.464547      6.175258
  C      -2.591846     -4.858718      6.402135
  C      -2.778230     -5.757515      7.654627
  C      -4.263752     -6.033874      7.939105
  F      -4.387820     -6.779959      9.170834
  H      -5.225644      1.848335      1.673569
  H      -5.679971      0.843499      3.115207
  H      -5.960015      0.217034      1.436529
  H      -3.202882      0.788348      2.633408
  H      -3.491188      0.132180      1.009058
  H      -4.678563     -1.711387      2.195621
  H      -2.255590     -1.762985      1.468091
  H      -2.023040     -1.739537      4.532999
  H      -1.632522     -0.366440      3.507178
  H       0.122534     -1.735811      2.320002
  H       0.430642     -1.440338      4.066214
  H      -7.817562     -0.574246      2.914811
  H      -8.449490     -0.863322      4.560377
  H      -9.603968     -0.658472      3.220681
  H      -8.760577     -2.751222      2.144007
  H      -9.485383     -3.017334      3.764943
  H      -7.122669     -2.896549      4.617829
  H      -7.801111     -4.753899      2.486591
  H      -8.874911     -5.217870      4.594126
  H      -7.672700     -6.477576      4.276789
  H      -6.043634     -5.156625      5.827689
  H      -7.499105     -4.254821      6.376607
  H       0.965736     -3.479321      7.544261
  H       1.600574     -5.081113      8.073609
  H       0.009050     -4.496041      8.680668
  H       0.703512     -5.232178      5.757733
  H      -0.250789     -6.256348      6.860714
  H      -1.084426     -4.001921      5.279683
  H      -3.185590     -3.929643      6.579695
  H      -2.223224     -6.719162      7.563258
  H      -2.349720     -5.218922      8.513625
  H      -4.860914     -5.077576      8.055677
  H      -4.717054     -6.634151      7.128374
  N      -4.635395     -2.894927      4.855152
  N      -4.945949     -1.966817      5.594848
  H      -4.895969     -1.023514      5.084230
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.969247097430
  N      -2.961905     -3.378827      2.594143
  C      -2.270045     -4.155790      1.557574
  C      -2.145499     -5.602405      1.992685
  N      -3.429903     -6.048587      2.581288
  C      -4.464205     -6.307704      1.554018
  C      -5.831166     -6.170749      2.196269
  N      -5.836762     -4.995835      3.071809
  Mo     -4.158130     -4.318237      3.847313
  N      -3.185344     -5.444186      5.174965
  C      -2.621049     -6.735660      4.784814
  C      -3.275300     -7.199788      3.501572
  H      -2.799373     -7.492546      5.565809
  H      -1.525777     -6.652952      4.672303
  H      -4.283968     -7.574418      3.721348
  H      -2.704572     -8.012729      3.021824
  H      -6.587669     -6.047670      1.402213
  H      -6.108632     -7.086540      2.750271
  H      -4.347954     -5.545197      0.773565
  H      -4.319845     -7.299866      1.094197
  H      -1.256031     -3.763217      1.391525
  H      -2.806901     -4.066942      0.594667
  H      -1.380226     -5.673846      2.774695
  H      -1.850903     -6.257311      1.156345
  C      -5.250112      0.796242      2.042251
  C      -3.879743      0.143110      2.044944
  N      -3.930421     -1.162485      2.661051
  C      -2.691784     -1.935071      2.502448
  C      -1.655712     -1.458204      3.542338
  C      -0.228854     -1.926742      3.339820
  F      -0.102991     -3.334786      3.558949
  C      -8.616890     -1.059657      3.457536
  C      -8.607917     -2.547917      3.221495
  N      -7.300576     -3.115437      3.611762
  C      -7.215379     -4.550368      3.395233
  C      -7.806963     -5.412291      4.529433
  C      -7.166650     -5.192911      5.887365
  F      -7.507138     -6.263485      6.738852
  C       0.670127     -4.521865      7.795225
  C      -0.027018     -5.189353      6.606016
  N      -1.219517     -4.466972      6.187786
  C      -2.594935     -4.863369      6.409508
  C      -2.756533     -5.761073      7.643231
  C      -4.200415     -6.074797      7.945137
  F      -4.267470     -6.829128      9.121155
  H      -5.206002      1.775550      1.622094
  H      -5.650244      0.882130      3.034012
  H      -5.952460      0.231301      1.460901
  H      -3.181828      0.755621      2.593102
  H      -3.490887      0.074780      1.030418
  H      -4.689301     -1.686251      2.233357
  H      -2.258777     -1.765661      1.488316
  H      -2.013746     -1.725130      4.551640
  H      -1.616233     -0.352760      3.511958
  H       0.133480     -1.743991      2.312144
  H       0.450050     -1.439849      4.057012
  H      -7.839936     -0.559720      2.864553
  H      -8.436514     -0.830525      4.506314
  H      -9.585048     -0.645924      3.192486
  H      -8.760837     -2.765274      2.149491
  H      -9.459771     -3.011933      3.769891
  H      -7.140814     -2.888266      4.607540
  H      -7.812012     -4.750269      2.490505
  H      -8.887878     -5.217455      4.593367
  H      -7.689595     -6.473857      4.269253
  H      -6.061220     -5.169804      5.830446
  H      -7.513680     -4.274690      6.377291
  H       0.927921     -3.487644      7.555188
  H       1.586088     -5.052497      8.045967
  H       0.026205     -4.510909      8.679703
  H       0.664506     -5.216169      5.746821
  H      -0.259209     -6.239016      6.847847
  H      -1.097667     -3.987122      5.295696
  H      -3.183794     -3.945913      6.598989
  H      -2.199861     -6.699789      7.525819
  H      -2.322492     -5.225799      8.500345
  H      -4.780966     -5.160391      8.106741
  H      -4.673645     -6.668866      7.149372
  N      -4.664844     -2.897551      4.876203
  N      -4.991579     -1.970179      5.612358
  H      -4.917530     -1.016312      5.094099
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.969496277424
  N      -2.979195     -3.380059      2.596268
  C      -2.286923     -4.154250      1.557065
  C      -2.154308     -5.599905      1.993759
  N      -3.434252     -6.053692      2.589301
  C      -4.475129     -6.324618      1.569642
  C      -5.840280     -6.195136      2.220785
  N      -5.846981     -5.014319      3.089591
  Mo     -4.166644     -4.321736      3.856075
  N      -3.177779     -5.442606      5.182559
  C      -2.606788     -6.730613      4.791101
  C      -3.266551     -7.202721      3.511777
  H      -2.775757     -7.487816      5.575674
  H      -1.512180     -6.639681      4.672183
  H      -4.272260     -7.584814      3.738452
  H      -2.692773     -8.012794      3.030576
  H      -6.602388     -6.081176      1.429567
  H      -6.109664     -7.109999      2.781396
  H      -4.370010     -5.564191      0.783706
  H      -4.326924     -7.318308      1.113439
  H      -1.275464     -3.758058      1.387940
  H      -2.826725     -4.068580      0.596283
  H      -1.385002     -5.665667      2.773264
  H      -1.858603     -6.254604      1.156610
  C      -5.231962      0.853169      2.024400
  C      -3.863670      0.189739      2.046165
  N      -3.947404     -1.165089      2.664927
  C      -2.712561     -1.935652      2.510530
  C      -1.685436     -1.468931      3.558269
  C      -0.254875     -1.928498      3.365481
  F      -0.120448     -3.336933      3.574358
  C      -8.618690     -1.024152      3.382939
  C      -8.593090     -2.555936      3.201390
  N      -7.308434     -3.124695      3.596949
  C      -7.227748     -4.571056      3.409171
  C      -7.819066     -5.426361      4.553400
  C      -7.181451     -5.200017      5.908749
  F      -7.525889     -6.262532      6.766053
  C       0.675888     -4.554900      7.798692
  C      -0.028789     -5.195137      6.601561
  N      -1.215744     -4.464170      6.192798
  C      -2.578051     -4.861484      6.408341
  C      -2.720466     -5.757841      7.621558
  C      -4.147160     -6.086009      7.929584
  F      -4.185858     -6.839778      9.078438
  H      -5.153757      1.880412      1.600304
  H      -5.643707      0.919037      3.053578
  H      -5.960663      0.273580      1.391695
  H      -3.144750      0.815517      2.642943
  H      -3.455442      0.145444      0.998094
  H      -4.719900     -1.696773      2.211469
  H      -2.276852     -1.753971      1.502474
  H      -2.047726     -1.748906      4.563996
  H      -1.653005     -0.363176      3.535081
  H       0.113105     -1.731656      2.343347
  H       0.413618     -1.448658      4.091501
  H      -7.854252     -0.543871      2.774705
  H      -8.441562     -0.740392      4.437831
  H      -9.593125     -0.609928      3.092121
  H      -8.746107     -2.808827      2.144882
  H      -9.423631     -3.007350      3.757325
  H      -7.146789     -2.879620      4.560447
  H      -7.828631     -4.783639      2.505805
  H      -8.899351     -5.228380      4.612708
  H      -7.703374     -6.492045      4.303399
  H      -6.083383     -5.186364      5.849111
  H      -7.523978     -4.274568      6.393100
  H       0.941152     -3.522545      7.569834
  H       1.590819     -5.099734      8.047130
  H       0.032713     -4.551437      8.681417
  H       0.654191     -5.215769      5.745658
  H      -0.266155     -6.237980      6.830866
  H      -1.088342     -3.976759      5.309307
  H      -3.160224     -3.958886      6.604083
  H      -2.165633     -6.685526      7.491166
  H      -2.278717     -5.224938      8.475442
  H      -4.722390     -5.188909      8.106629
  H      -4.629346     -6.679933      7.142622
  N      -4.683563     -2.898801      4.878480
  N      -5.008402     -1.976500      5.613829
  H      -4.967525     -1.054234      5.144841
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.968918653206
  N      -2.964344     -3.373826      2.580889
  C      -2.272910     -4.148291      1.536588
  C      -2.137229     -5.598976      1.973850
  N      -3.418747     -6.055549      2.574933
  C      -4.464171     -6.324378      1.556395
  C      -5.826618     -6.192551      2.212298
  N      -5.829692     -5.012071      3.086703
  Mo     -4.143667     -4.321838      3.847756
  N      -3.162381     -5.443861      5.170773
  C      -2.594492     -6.738920      4.780200
  C      -3.252764     -7.207555      3.498701
  H      -2.765948     -7.496778      5.563094
  H      -1.500194     -6.652359      4.662042
  H      -4.258150     -7.586717      3.724593
  H      -2.681911     -8.018634      3.016163
  H      -6.591024     -6.076272      1.423391
  H      -6.095766     -7.108509      2.771356
  H      -4.359992     -5.563001      0.771088
  H      -4.319215     -7.317300      1.097728
  H      -1.261998     -3.747620      1.362256
  H      -2.818907     -4.063862      0.576778
  H      -1.363307     -5.664257      2.751340
  H      -1.844178     -6.253866      1.134419
  C      -5.263971      0.814534      2.009758
  C      -3.890770      0.157856      2.024783
  N      -3.952186     -1.177497      2.646636
  C      -2.714716     -1.928800      2.494161
  C      -1.709422     -1.456133      3.553896
  C      -0.288779     -1.892336      3.385399
  F      -0.142779     -3.283652      3.591870
  C      -8.594260     -1.035970      3.448859
  C      -8.579307     -2.553361      3.223348
  N      -7.289252     -3.124516      3.611390
  C      -7.212479     -4.568523      3.409147
  C      -7.810357     -5.422631      4.551660
  C      -7.174117     -5.192196      5.911203
  F      -7.517456     -6.251126      6.777739
  C       0.714806     -4.590102      7.802719
  C       0.002261     -5.227103      6.607129
  N      -1.182624     -4.463250      6.178162
  C      -2.566088     -4.853043      6.396064
  C      -2.751660     -5.745894      7.641793
  C      -4.246377     -6.020797      7.915868
  F      -4.376647     -6.770514      9.138390
  H      -5.208098      1.828707      1.585773
  H      -5.680043      0.891436      3.025038
  H      -5.971129      0.236629      1.398595
  H      -3.187644      0.786737      2.604115
  H      -3.479988      0.101715      0.986518
  H      -4.702999     -1.712297      2.209269
  H      -2.279609     -1.740543      1.487660
  H      -2.073623     -1.737531      4.550297
  H      -1.688846     -0.364235      3.537496
  H       0.082337     -1.691734      2.376607
  H       0.362097     -1.409025      4.124661
  H      -7.811061     -0.543859      2.858522
  H      -8.422779     -0.776982      4.513905
  H      -9.579407     -0.617132      3.160966
  H      -8.725476     -2.780152      2.163397
  H      -9.427174     -3.014399      3.761757
  H      -7.124720     -2.891320      4.576616
  H      -7.813391     -4.776399      2.503116
  H      -8.891763     -5.220001      4.606938
  H      -7.697150     -6.491161      4.302782
  H      -6.074617     -5.183068      5.848100
  H      -7.516601     -4.258724      6.393997
  H       1.017684     -3.542901      7.553626
  H       1.634271     -5.176715      8.068781
  H       0.041202     -4.563015      8.686647
  H       0.710517     -5.271476      5.754151
  H      -0.266330     -6.279170      6.848642
  H      -1.054144     -3.985836      5.292585
  H      -3.151436     -3.932405      6.572997
  H      -2.201049     -6.707059      7.552977
  H      -2.319438     -5.207072      8.501683
  H      -4.841558     -5.069131      8.035936
  H      -4.703888     -6.613898      7.105417
  N      -4.651630     -2.895992      4.865705
  N      -4.958429     -1.980729      5.612417
  H      -4.928476     -1.076913      5.176983
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.970201591240
  N      -2.957193     -3.380356      2.590547
  C      -2.271253     -4.158427      1.550659
  C      -2.142118     -5.607099      1.989599
  N      -3.424809     -6.055306      2.585775
  C      -4.461097     -6.318199      1.560383
  C      -5.823449     -6.181316      2.206242
  N      -5.828552     -5.003863      3.079118
  Mo     -4.146441     -4.322618      3.850146
  N      -3.178740     -5.448683      5.179232
  C      -2.614552     -6.742382      4.790427
  C      -3.268583     -7.207623      3.507102
  H      -2.791310     -7.498002      5.573519
  H      -1.519829     -6.659399      4.674859
  H      -4.275902     -7.583099      3.727435
  H      -2.697734     -8.018970      3.025600
  H      -6.582984     -6.062726      1.414356
  H      -6.097296     -7.095943      2.763842
  H      -4.348385     -5.557351      0.778038
  H      -4.317233     -7.310964      1.102790
  H      -1.257668     -3.763217      1.377618
  H      -2.815592     -4.071718      0.589878
  H      -1.371263     -5.676121      2.768407
  H      -1.851519     -6.262597      1.151839
  C      -5.264399      0.803118      2.060341
  C      -3.892172      0.157236      2.056586
  N      -3.934959     -1.171814      2.663001
  C      -2.692552     -1.935529      2.504520
  C      -1.664012     -1.460253      3.550279
  C      -0.235883     -1.919747      3.345224
  F      -0.104704     -3.328055      3.549686
  C      -8.617728     -1.082176      3.461966
  C      -8.614506     -2.547276      3.190551
  N      -7.299682     -3.121814      3.607802
  C      -7.209143     -4.555167      3.388548
  C      -7.814412     -5.409808      4.519928
  C      -7.180621     -5.181144      5.883434
  F      -7.528529     -6.241597      6.748477
  C       0.697532     -4.555346      7.780106
  C      -0.017070     -5.202946      6.589440
  N      -1.202823     -4.456795      6.176205
  C      -2.581982     -4.851261      6.405396
  C      -2.754748     -5.739145      7.654178
  C      -4.219984     -6.033424      7.949116
  F      -4.317957     -6.785644      9.152959
  H      -5.219261      1.820338      1.645986
  H      -5.673926      0.868476      3.084153
  H      -5.959273      0.221368      1.450979
  H      -3.203604      0.778877      2.622361
  H      -3.496725      0.108993      1.026238
  H      -4.681560     -1.701410      2.225267
  H      -2.258533     -1.756985      1.493156
  H      -2.020690     -1.738317      4.554203
  H      -1.630960     -0.355549      3.528261
  H       0.124056     -1.723978      2.322971
  H       0.442058     -1.436627      4.068253
  H      -7.805812     -0.579144      2.892755
  H      -8.465125     -0.889539      4.525930
  H      -9.586580     -0.650834      3.178518
  H      -8.743295     -2.739038      2.104015
  H      -9.495587     -3.015032      3.714162
  H      -7.153087     -2.896933      4.624911
  H      -7.797104     -4.761082      2.477844
  H      -8.897084     -5.209095      4.571584
  H      -7.699718     -6.475377      4.265872
  H      -6.073979     -5.168653      5.825439
  H      -7.523943     -4.250691      6.365340
  H       0.971073     -3.517459      7.545074
  H       1.613832     -5.106026      8.026535
  H       0.053402     -4.542860      8.667823
  H       0.673840     -5.237797      5.729631
  H      -0.266160     -6.251122      6.827355
  H      -1.079851     -3.984246      5.286213
  H      -3.171093     -3.926353      6.588503
  H      -2.204580     -6.690916      7.552925
  H      -2.321735     -5.198860      8.508517
  H      -4.801935     -5.097664      8.094047
  H      -4.690002     -6.628503      7.149561
  N      -4.653417     -2.897663      4.874384
  N      -4.976204     -1.969044      5.612332
  H      -4.891774     -1.014383      5.091733
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972084477030
  N      -2.975842     -3.368758      2.605722
  C      -2.290376     -4.140288      1.561769
  C      -2.152495     -5.586561      1.993708
  N      -3.427290     -6.046425      2.593885
  C      -4.468972     -6.316878      1.576860
  C      -5.830105     -6.191133      2.233310
  N      -5.838187     -5.012241      3.103162
  Mo     -4.157556     -4.317095      3.865323
  N      -3.170482     -5.444310      5.184900
  C      -2.594829     -6.727582      4.791257
  C      -3.252226     -7.197886      3.511187
  H      -2.760502     -7.485453      5.574475
  H      -1.501198     -6.631652      4.672410
  H      -4.255594     -7.586389      3.736387
  H      -2.674018     -8.001920      3.025531
  H      -6.595834     -6.078670      1.446067
  H      -6.094022     -7.106923      2.793726
  H      -4.367892     -5.555823      0.792015
  H      -4.319972     -7.309178      1.119279
  H      -1.279850     -3.743009      1.388676
  H      -2.835620     -4.051728      0.604677
  H      -1.379258     -5.653336      2.768234
  H      -1.859299     -6.236245      1.153152
  C      -5.245271      0.829321      2.025383
  C      -3.878043      0.170714      2.046347
  N      -3.949193     -1.156194      2.670900
  C      -2.708323     -1.924407      2.522566
  C      -1.689673     -1.455084      3.575254
  C      -0.253507     -1.900596      3.373699
  F      -0.106895     -3.312021      3.568625
  C      -8.641869     -1.037230      3.364941
  C      -8.597707     -2.566282      3.183731
  N      -7.312639     -3.121037      3.594652
  C      -7.220233     -4.565121      3.406976
  C      -7.823169     -5.419305      4.543995
  C      -7.196274     -5.194046      5.904472
  F      -7.555681     -6.252341      6.759480
  C       0.719778     -4.625848      7.771044
  C      -0.018915     -5.241190      6.579176
  N      -1.194545     -4.475161      6.196080
  C      -2.567538     -4.854686      6.409855
  C      -2.735841     -5.737313      7.642559
  C      -4.167014     -6.040537      7.952972
  F      -4.216801     -6.769164      9.130688
  H      -5.177513      1.823732      1.594518
  H      -5.652447      0.916369      3.032110
  H      -5.961625      0.254418      1.421877
  H      -3.171466      0.792632      2.618131
  H      -3.477494      0.110418      1.016335
  H      -4.714618     -1.688727      2.228265
  H      -2.265950     -1.739854      1.517555
  H      -2.049195     -1.745128      4.580642
  H      -1.667784     -0.347785      3.557185
  H       0.111071     -1.689239      2.350472
  H       0.412950     -1.422947      4.103117
  H      -7.875391     -0.551592      2.767828
  H      -8.484081     -0.755872      4.422599
  H      -9.607758     -0.626715      3.056461
  H      -8.744098     -2.827133      2.124748
  H      -9.423805     -3.028962      3.729832
  H      -7.156873     -2.863834      4.564837
  H      -7.810842     -4.782000      2.499603
  H      -8.903754     -5.219354      4.593029
  H      -7.708437     -6.484071      4.293900
  H      -6.097391     -5.190782      5.852160
  H      -7.532090     -4.266802      6.383937
  H       1.022523     -3.594173      7.539090
  H       1.621772     -5.206051      8.012802
  H       0.074929     -4.601692      8.660607
  H       0.654807     -5.275735      5.713566
  H      -0.281818     -6.281848      6.807072
  H      -1.062603     -3.975366      5.316315
  H      -3.146351     -3.935691      6.588497
  H      -2.192749     -6.677512      7.530765
  H      -2.293461     -5.200697      8.492022
  H      -4.741821     -5.126936      8.104355
  H      -4.643800     -6.653250      7.170984
  N      -4.684506     -2.903964      4.893356
  N      -5.025098     -1.979425      5.620897
  H      -4.960632     -1.035116      5.119411
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971834597772
  N      -2.988120     -3.369708      2.600450
  C      -2.298405     -4.140752      1.555072
  C      -2.150561     -5.588496      1.991238
  N      -3.423899     -6.054886      2.595786
  C      -4.469693     -6.332827      1.582034
  C      -5.829975     -6.208347      2.241032
  N      -5.835563     -5.026027      3.110451
  Mo     -4.156364     -4.324209      3.869292
  N      -3.162604     -5.444779      5.187331
  C      -2.584662     -6.730613      4.794561
  C      -3.242690     -7.205609      3.516047
  H      -2.745754     -7.489269      5.579712
  H      -1.491883     -6.632459      4.673186
  H      -4.243625     -7.597536      3.743521
  H      -2.663256     -8.008783      3.031058
  H      -6.597272     -6.099251      1.454503
  H      -6.092427     -7.123794      2.803731
  H      -4.373157     -5.572960      0.794784
  H      -4.319212     -7.326271      1.125849
  H      -1.290642     -3.735699      1.377594
  H      -2.847866     -4.059736      0.598093
  H      -1.373868     -5.648327      2.765415
  H      -1.855264     -6.240149      1.150597
  C      -5.265295      0.824420      1.981277
  C      -3.896785      0.159495      2.016258
  N      -3.973332     -1.170214      2.653791
  C      -2.733596     -1.925901      2.514080
  C      -1.730593     -1.452067      3.576267
  C      -0.300724     -1.877516      3.394924
  F      -0.142527     -3.276199      3.582005
  C      -8.539926     -1.054143      3.441430
  C      -8.542601     -2.532081      3.164369
  N      -7.274109     -3.124072      3.607780
  C      -7.214889     -4.562122      3.404220
  C      -7.843933     -5.409874      4.533402
  C      -7.226566     -5.195488      5.902665
  F      -7.605712     -6.250068      6.760433
  C       0.731370     -4.633041      7.775980
  C      -0.004352     -5.240854      6.580711
  N      -1.180190     -4.466550      6.194658
  C      -2.550107     -4.850171      6.403318
  C      -2.723127     -5.732155      7.634931
  C      -4.183019     -6.018686      7.930660
  F      -4.265065     -6.763514      9.108641
  H      -5.191150      1.837961      1.546747
  H      -5.681317      0.908618      2.997823
  H      -5.982764      0.243421      1.361537
  H      -3.187146      0.790174      2.596969
  H      -3.485207      0.093522      0.980718
  H      -4.732225     -1.709991      2.212354
  H      -2.288971     -1.737754      1.511861
  H      -2.091286     -1.745754      4.573638
  H      -1.719427     -0.354373      3.565307
  H       0.066157     -1.659162      2.383931
  H       0.351470     -1.399656      4.136727
  H      -7.698441     -0.554559      2.915213
  H      -8.431142     -0.851909      4.515459
  H      -9.499483     -0.618781      3.117697
  H      -8.627693     -2.713363      2.088193
  H      -9.447346     -2.999494      3.640741
  H      -7.145989     -2.901560      4.585761
  H      -7.798183     -4.759516      2.488332
  H      -8.921332     -5.192290      4.572019
  H      -7.742128     -6.475880      4.282288
  H      -6.124027     -5.205887      5.856631
  H      -7.558088     -4.260742      6.380276
  H       1.003582     -3.606230      7.558648
  H       1.640922     -5.189044      8.001241
  H       0.106672     -4.633820      8.668395
  H       0.670545     -5.271088      5.716004
  H      -0.268019     -6.280703      6.802675
  H      -1.043922     -3.967744      5.320244
  H      -3.124929     -3.935854      6.580742
  H      -2.184432     -6.683129      7.530240
  H      -2.276855     -5.196298      8.486688
  H      -4.754841     -5.095306      8.079432
  H      -4.663137     -6.611142      7.140953
  N      -4.693073     -2.904646      4.892904
  N      -5.029469     -1.984080      5.626213
  H      -5.003651     -1.080350      5.180249
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971435499553
  N      -2.967697     -3.371807      2.587517
  C      -2.285872     -4.147166      1.540595
  C      -2.137581     -5.594062      1.986684
  N      -3.411294     -6.056006      2.596259
  C      -4.454730     -6.341913      1.581615
  C      -5.813507     -6.223316      2.243509
  N      -5.826755     -5.033229      3.103245
  Mo     -4.142676     -4.320589      3.858500
  N      -3.160381     -5.434830      5.186139
  C      -2.583196     -6.726210      4.802192
  C      -3.233672     -7.205387      3.521688
  H      -2.748333     -7.479890      5.591673
  H      -1.490307     -6.630699      4.682251
  H      -4.234399     -7.595781      3.745527
  H      -2.652096     -8.008955      3.040363
  H      -6.586410     -6.127103      1.458661
  H      -6.065215     -7.137740      2.815900
  H      -4.361995     -5.582545      0.792538
  H      -4.300209     -7.336959      1.129995
  H      -1.277294     -3.743006      1.355620
  H      -2.842228     -4.069495      0.584780
  H      -1.358736     -5.648967      2.761622
  H      -1.846087     -6.251803      1.148977
  C      -5.274786      0.872986      2.115104
  C      -3.909228      0.195426      2.083198
  N      -3.942904     -1.156623      2.684891
  C      -2.704149     -1.927045      2.508142
  C      -1.664473     -1.463859      3.557269
  C      -0.238955     -1.924927      3.346257
  F      -0.115882     -3.334250      3.531299
  C      -8.663732     -1.068153      3.370916
  C      -8.618373     -2.578008      3.130211
  N      -7.316081     -3.139623      3.575020
  C      -7.214593     -4.586993      3.393246
  C      -7.826084     -5.426489      4.537830
  C      -7.203175     -5.180402      5.903882
  F      -7.567941     -6.222241      6.785692
  C       0.757549     -4.652663      7.757814
  C       0.002940     -5.264608      6.573665
  N      -1.162582     -4.457816      6.176835
  C      -2.552019     -4.826746      6.401487
  C      -2.752134     -5.702946      7.657111
  C      -4.246196     -5.959962      7.935900
  F      -4.381912     -6.708365      9.148264
  H      -5.239566      1.912224      1.704934
  H      -5.659648      0.937933      3.153512
  H      -5.980695      0.298857      1.508503
  H      -3.203765      0.814452      2.651673
  H      -3.532867      0.150886      1.034751
  H      -4.697787     -1.686705      2.250710
  H      -2.276518     -1.744933      1.493818
  H      -2.017459     -1.750317      4.556103
  H      -1.627825     -0.358973      3.552008
  H       0.118616     -1.720434      2.329802
  H       0.444634     -1.451107      4.074799
  H      -7.881807     -0.558369      2.807377
  H      -8.515285     -0.826042      4.430502
  H      -9.636658     -0.662337      3.071956
  H      -8.731150     -2.806221      2.051036
  H      -9.481944     -3.046794      3.645604
  H      -7.180018     -2.884520      4.563869
  H      -7.798163     -4.818353      2.479450
  H      -8.909228     -5.221541      4.575645
  H      -7.710977     -6.499735      4.302075
  H      -6.101742     -5.187470      5.851205
  H      -7.540780     -4.232233      6.368707
  H       1.076322     -3.614040      7.518330
  H       1.662537     -5.253700      7.991423
  H       0.112496     -4.617251      8.657187
  H       0.695517     -5.330722      5.703842
  H      -0.296546     -6.311138      6.815642
  H      -1.030940     -3.973601      5.299970
  H      -3.127424     -3.892975      6.568644
  H      -2.219353     -6.673036      7.572706
  H      -2.312581     -5.165291      8.513294
  H      -4.816899     -5.009766      8.064156
  H      -4.719782     -6.544462      7.135072
  N      -4.663117     -2.892943      4.869147
  N      -4.984462     -1.976175      5.606065
  H      -4.897925     -1.040097      5.134588
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971696362069
  N      -2.975541     -3.357214      2.613045
  C      -2.286754     -4.127349      1.564996
  C      -2.143146     -5.577421      1.992166
  N      -3.419328     -6.042830      2.593224
  C      -4.462113     -6.311485      1.574022
  C      -5.823502     -6.191894      2.237734
  N      -5.833920     -5.013965      3.114261
  Mo     -4.150658     -4.318824      3.871640
  N      -3.165319     -5.451087      5.185557
  C      -2.588847     -6.736905      4.786570
  C      -3.242942     -7.201324      3.503123
  H      -2.753729     -7.496764      5.565287
  H      -1.494649     -6.642249      4.667163
  H      -4.244336     -7.592798      3.724017
  H      -2.661748     -7.999887      3.011101
  H      -6.593719     -6.080673      1.455099
  H      -6.080564     -7.110439      2.796663
  H      -4.365584     -5.545861      0.793781
  H      -4.309764     -7.300333      1.110789
  H      -1.278022     -3.725374      1.388283
  H      -2.836010     -4.039866      0.609404
  H      -1.368960     -5.644674      2.764774
  H      -1.849125     -6.223272      1.148863
  C      -5.278317      0.730327      1.973275
  C      -3.893278      0.133930      2.032426
  N      -3.971379     -1.173481      2.655094
  C      -2.723599     -1.911388      2.534057
  C      -1.738788     -1.430269      3.598479
  C      -0.306067     -1.843229      3.417817
  F      -0.134002     -3.241497      3.611745
  C      -8.589899     -1.032695      3.402341
  C      -8.569037     -2.533433      3.166418
  N      -7.292240     -3.113698      3.607190
  C      -7.215891     -4.552233      3.408360
  C      -7.840311     -5.400948      4.537638
  C      -7.216086     -5.190452      5.901916
  F      -7.596061     -6.246403      6.752690
  C       0.766626     -4.681432      7.742453
  C      -0.005415     -5.275604      6.558870
  N      -1.173068     -4.475794      6.189319
  C      -2.554205     -4.848428      6.407076
  C      -2.735594     -5.715892      7.660855
  C      -4.189768     -5.999984      7.963725
  F      -4.276657     -6.723076      9.170087
  H      -5.196752      1.716584      1.547151
  H      -5.749531      0.804006      2.974002
  H      -5.960444      0.131041      1.343733
  H      -3.222994      0.775713      2.619775
  H      -3.440763      0.083435      1.015415
  H      -4.701119     -1.714369      2.202195
  H      -2.270636     -1.718257      1.536422
  H      -2.102724     -1.728410      4.598261
  H      -1.737347     -0.335907      3.580328
  H       0.063364     -1.621318      2.401592
  H       0.335854     -1.358102      4.157360
  H      -7.771433     -0.542742      2.846771
  H      -8.474658     -0.801988      4.482551
  H      -9.550109     -0.595911      3.068433
  H      -8.675475     -2.746486      2.090299
  H      -9.439029     -2.997660      3.671954
  H      -7.158609     -2.874395      4.596463
  H      -7.798897     -4.757901      2.496064
  H      -8.917761     -5.186736      4.583431
  H      -7.739595     -6.464514      4.282527
  H      -6.113956     -5.198597      5.851329
  H      -7.539598     -4.260344      6.382658
  H       1.090491     -3.642758      7.514533
  H       1.668846     -5.286411      7.963881
  H       0.131382     -4.654598      8.643258
  H       0.666099     -5.327411      5.684856
  H      -0.297377     -6.317821      6.787066
  H      -1.043490     -3.972241      5.309492
  H      -3.128402     -3.918060      6.577158
  H      -2.197514     -6.668971      7.570262
  H      -2.294683     -5.168196      8.506776
  H      -4.765327     -5.067318      8.094726
  H      -4.662546     -6.612462      7.177869
  N      -4.671634     -2.911507      4.907936
  N      -5.018930     -1.985710      5.638112
  H      -4.911553     -1.033207      5.129957
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.970842036603
  N      -2.997461     -3.372164      2.603469
  C      -2.315701     -4.141251      1.557321
  C      -2.160989     -5.584100      1.993964
  N      -3.426763     -6.053917      2.603350
  C      -4.471637     -6.339556      1.593998
  C      -5.827903     -6.225632      2.256737
  N      -5.841003     -5.042345      3.117056
  Mo     -4.163900     -4.326852      3.869714
  N      -3.161884     -5.442560      5.188143
  C      -2.576886     -6.719921      4.798837
  C      -3.233677     -7.201268      3.522329
  H      -2.732424     -7.476289      5.587294
  H      -1.485309     -6.613257      4.675985
  H      -4.231586     -7.603033      3.750865
  H      -2.646608     -7.997761      3.036126
  H      -6.599414     -6.127371      1.474821
  H      -6.077734     -7.139438      2.824928
  H      -4.383535     -5.579469      0.806982
  H      -4.314878     -7.331963      1.139349
  H      -1.309983     -3.736620      1.375053
  H      -2.869381     -4.061087      0.604842
  H      -1.382685     -5.639657      2.764872
  H      -1.866756     -6.234333      1.154158
  C      -5.239952      0.903356      2.049963
  C      -3.890136      0.192767      2.058488
  N      -3.962965     -1.145930      2.685795
  C      -2.725213     -1.928825      2.524207
  C      -1.694059     -1.465827      3.574480
  C      -0.254387     -1.918159      3.364181
  F      -0.112264     -3.336125      3.547044
  C      -8.580512     -1.082521      3.388217
  C      -8.556324     -2.575323      3.143309
  N      -7.293061     -3.144628      3.587265
  C      -7.221128     -4.582604      3.398751
  C      -7.846155     -5.427820      4.529636
  C      -7.230522     -5.206960      5.895655
  F      -7.611969     -6.255389      6.750940
  C       0.723638     -4.657601      7.757839
  C      -0.024524     -5.244140      6.562516
  N      -1.186852     -4.463497      6.197405
  C      -2.552686     -4.838334      6.400352
  C      -2.732324     -5.697549      7.643587
  C      -4.166177     -5.985848      7.946106
  F      -4.227326     -6.695539      9.140792
  H      -5.169783      1.903615      1.615931
  H      -5.603998      1.001888      3.050487
  H      -5.985051      0.354841      1.459319
  H      -3.155852      0.796599      2.619760
  H      -3.523735      0.123432      1.026570
  H      -4.747030     -1.674691      2.243933
  H      -2.286571     -1.745521      1.517301
  H      -2.052770     -1.761251      4.579109
  H      -1.667221     -0.352025      3.563261
  H       0.108413     -1.699734      2.341259
  H       0.419155     -1.446838      4.094111
  H      -7.763359     -0.582467      2.848145
  H      -8.473053     -0.856875      4.459237
  H      -9.533234     -0.656737      3.054741
  H      -8.651067     -2.782418      2.074827
  H      -9.426395     -3.050847      3.631861
  H      -7.164422     -2.900773      4.562011
  H      -7.801292     -4.793195      2.485823
  H      -8.924556     -5.214901      4.566631
  H      -7.740738     -6.493564      4.281260
  H      -6.132489     -5.219358      5.853941
  H      -7.557592     -4.273610      6.367996
  H       1.010537     -3.636596      7.548696
  H       1.620652     -5.227150      7.974911
  H       0.104694     -4.655034      8.652543
  H       0.632872     -5.272774      5.695791
  H      -0.290313     -6.272251      6.775315
  H      -1.043384     -3.954673      5.325997
  H      -3.127686     -3.919050      6.564452
  H      -2.192577     -6.643371      7.553585
  H      -2.297066     -5.147729      8.487557
  H      -4.744154     -5.060505      8.075532
  H      -4.635584     -6.610792      7.161832
  N      -4.715130     -2.910656      4.892112
  N      -5.072588     -1.981029      5.615418
  H      -5.012805     -1.055313      5.130007
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972197312591
  N      -2.979725     -3.368671      2.613655
  C      -2.294035     -4.140012      1.566604
  C      -2.143463     -5.585279      2.005200
  N      -3.414429     -6.050564      2.609998
  C      -4.456069     -6.331373      1.595886
  C      -5.813633     -6.216420      2.258837
  N      -5.828262     -5.032808      3.126777
  Mo     -4.149582     -4.322859      3.883194
  N      -3.161533     -5.438402      5.201659
  C      -2.582229     -6.725817      4.810184
  C      -3.233546     -7.202519      3.528927
  H      -2.743856     -7.482994      5.597316
  H      -1.489375     -6.627787      4.689106
  H      -4.232662     -7.597704      3.752380
  H      -2.649927     -8.002253      3.043482
  H      -6.584603     -6.116079      1.475575
  H      -6.065390     -7.133219      2.823796
  H      -4.365014     -5.569098      0.811797
  H      -4.299914     -7.323080      1.137843
  H      -1.287104     -3.734216      1.385324
  H      -2.847006     -4.061037      0.610802
  H      -1.366503     -5.642316      2.779564
  H      -1.848626     -6.238657      1.165059
  C      -5.288529      0.847523      2.035463
  C      -3.918954      0.180165      2.044344
  N      -3.966139     -1.155509      2.673513
  C      -2.724749     -1.923998      2.520915
  C      -1.706691     -1.447599      3.578919
  C      -0.277113     -1.873919      3.375144
  F      -0.122148     -3.274988      3.547113
  C      -8.621662     -1.053309      3.357105
  C      -8.583445     -2.555961      3.105297
  N      -7.300648     -3.126254      3.577502
  C      -7.214322     -4.572896      3.396747
  C      -7.851164     -5.410489      4.528683
  C      -7.243824     -5.181540      5.903846
  F      -7.639493     -6.221111      6.778392
  C       0.786896     -4.699575      7.739866
  C       0.008425     -5.293137      6.560601
  N      -1.151813     -4.469879      6.193009
  C      -2.537450     -4.832100      6.411948
  C      -2.726589     -5.706335      7.654314
  C      -4.193964     -5.979355      7.949950
  F      -4.283377     -6.733917      9.109993
  H      -5.233128      1.880430      1.608828
  H      -5.702706      0.924547      3.068160
  H      -5.987249      0.260702      1.420651
  H      -3.224334      0.813780      2.613344
  H      -3.514219      0.116781      1.005583
  H      -4.725692     -1.690393      2.243095
  H      -2.283396     -1.744621      1.512743
  H      -2.057659     -1.742034      4.576378
  H      -1.692145     -0.347074      3.576472
  H       0.078245     -1.652424      2.362798
  H       0.388500     -1.396184      4.113908
  H      -7.822456     -0.539904      2.820833
  H      -8.499527     -0.826433      4.415096
  H      -9.577926     -0.643240      3.042940
  H      -8.666812     -2.772008      2.022770
  H      -9.463351     -3.027711      3.593475
  H      -7.184046     -2.875073      4.564745
  H      -7.786807     -4.794592      2.474743
  H      -8.931223     -5.191526      4.553571
  H      -7.747140     -6.482040      4.287945
  H      -6.138539     -5.204601      5.864818
  H      -7.574025     -4.231465      6.366389
  H       1.111116     -3.670588      7.502330
  H       1.684857     -5.307492      7.957986
  H       0.155754     -4.660431      8.648220
  H       0.681819     -5.360669      5.679978
  H      -0.297963     -6.331763      6.797759
  H      -1.018719     -3.970212      5.321569
  H      -3.102358     -3.901548      6.580860
  H      -2.200010     -6.665495      7.554942
  H      -2.273366     -5.173465      8.505017
  H      -4.747523     -5.060680      8.111860
  H      -4.688840     -6.553855      7.164129
  N      -4.678759     -2.899530      4.903728
  N      -5.006674     -1.993901      5.638322
  H      -4.938629     -1.075634      5.206373
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971913255377
  N      -2.976241     -3.360696      2.601721
  C      -2.294321     -4.130329      1.548215
  C      -2.139154     -5.579915      1.984553
  N      -3.410543     -6.052078      2.598146
  C      -4.459231     -6.337981      1.585882
  C      -5.816434     -6.228072      2.258216
  N      -5.829947     -5.039778      3.121742
  Mo     -4.143259     -4.324336      3.868118
  N      -3.151123     -5.445542      5.184971
  C      -2.568345     -6.731452      4.794812
  C      -3.221977     -7.207066      3.514557
  H      -2.726976     -7.488236      5.581135
  H      -1.475774     -6.630038      4.671944
  H      -4.219800     -7.606224      3.739596
  H      -2.635793     -8.002263      3.024147
  H      -6.596225     -6.134086      1.479480
  H      -6.059160     -7.144733      2.830872
  H      -4.375698     -5.574408      0.798746
  H      -4.301246     -7.329550      1.128777
  H      -1.287874     -3.722732      1.360333
  H      -2.854405     -4.049573      0.595910
  H      -1.356733     -5.636568      2.754474
  H      -1.847752     -6.230246      1.142212
  C      -5.281201      0.804708      2.042701
  C      -3.903288      0.171048      2.066682
  N      -3.966872     -1.167232      2.677396
  C      -2.722940     -1.914489      2.530627
  C      -1.715542     -1.448911      3.594343
  C      -0.283862     -1.875598      3.397256
  F      -0.128254     -3.280282      3.569562
  C      -8.614768     -1.052658      3.383597
  C      -8.577111     -2.558943      3.134254
  N      -7.296648     -3.135808      3.589084
  C      -7.215131     -4.579832      3.404589
  C      -7.841242     -5.417974      4.542839
  C      -7.217643     -5.191367      5.907183
  F      -7.599483     -6.233480      6.775200
  C       0.782177     -4.709165      7.731748
  C       0.005401     -5.283393      6.544862
  N      -1.152910     -4.462953      6.178306
  C      -2.537661     -4.829413      6.395309
  C      -2.748793     -5.686390      7.663883
  C      -4.245759     -5.932419      7.936696
  F      -4.398369     -6.647447      9.185094
  H      -5.216050      1.815166      1.621808
  H      -5.719032      0.874809      3.063662
  H      -5.976016      0.217737      1.420452
  H      -3.213818      0.804882      2.659041
  H      -3.477033      0.131534      1.028248
  H      -4.703850     -1.705415      2.227144
  H      -2.281481     -1.718796      1.527981
  H      -2.071985     -1.755810      4.588282
  H      -1.703207     -0.349982      3.592571
  H       0.078108     -1.645918      2.385952
  H       0.376022     -1.403034      4.137630
  H      -7.796513     -0.552359      2.843697
  H      -8.510825     -0.823854      4.468340
  H      -9.580866     -0.621591      3.042034
  H      -8.669265     -2.769880      2.054262
  H      -9.451900     -3.028621      3.628706
  H      -7.166875     -2.888059      4.570827
  H      -7.795638     -4.799755      2.489823
  H      -8.919769     -5.201204      4.582441
  H      -7.740350     -6.488011      4.299756
  H      -6.118704     -5.207581      5.854969
  H      -7.538777     -4.246899      6.376924
  H       1.094310     -3.676756      7.523462
  H       1.681482     -5.305658      7.935825
  H       0.165238     -4.699958      8.632873
  H       0.675840     -5.336082      5.670392
  H      -0.297819     -6.324473      6.765251
  H      -1.019138     -3.963060      5.304434
  H      -3.108811     -3.893612      6.550684
  H      -2.218696     -6.659517      7.600569
  H      -2.315557     -5.135325      8.514743
  H      -4.825338     -4.968699      8.029076
  H      -4.705042     -6.542078      7.138969
  N      -4.669880     -2.909414      4.890264
  N      -5.014755     -1.981827      5.623979
  H      -4.894271     -1.040695      5.133146
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972891109031
  N      -2.996615     -3.359130      2.606287
  C      -2.311812     -4.128665      1.558428
  C      -2.149427     -5.574587      1.997396
  N      -3.416076     -6.051102      2.608241
  C      -4.460667     -6.342383      1.597258
  C      -5.817591     -6.233542      2.264005
  N      -5.834547     -5.045450      3.123528
  Mo     -4.157332     -4.322483      3.872263
  N      -3.158405     -5.436157      5.191002
  C      -2.570769     -6.717662      4.804699
  C      -3.221306     -7.200778      3.526356
  H      -2.726474     -7.472710      5.593060
  H      -1.479038     -6.611031      4.683247
  H      -4.216887     -7.606242      3.751288
  H      -2.630086     -7.994338      3.039817
  H      -6.593427     -6.142599      1.484321
  H      -6.060018     -7.148158      2.835971
  H      -4.377398     -5.582016      0.809645
  H      -4.299892     -7.334471      1.142913
  H      -1.308129     -3.717720      1.371967
  H      -2.869672     -4.053705      0.606155
  H      -1.369650     -5.625242      2.767984
  H      -1.852525     -6.224770      1.158057
  C      -5.270643      0.840587      2.041146
  C      -3.909633      0.162666      2.060789
  N      -3.980117     -1.157712      2.682017
  C      -2.736488     -1.914700      2.533094
  C      -1.724437     -1.442407      3.586911
  C      -0.285626     -1.872694      3.381033
  F      -0.127199     -3.285305      3.566416
  C      -8.568256     -1.084474      3.401820
  C      -8.543226     -2.558997      3.116940
  N      -7.282425     -3.138262      3.585167
  C      -7.215607     -4.573961      3.390335
  C      -7.859066     -5.413944      4.514809
  C      -7.250757     -5.195205      5.886739
  F      -7.650211     -6.237161      6.744222
  C       0.776379     -4.725451      7.729662
  C      -0.017630     -5.291951      6.550476
  N      -1.167938     -4.460396      6.196504
  C      -2.546418     -4.820547      6.402123
  C      -2.735173     -5.667947      7.658707
  C      -4.180365     -5.947783      7.958696
  F      -4.264479     -6.661292      9.160826
  H      -5.195247      1.842789      1.617705
  H      -5.667809      0.924146      3.048311
  H      -5.999004      0.281337      1.427829
  H      -3.193686      0.772080      2.626420
  H      -3.521360      0.099122      1.036853
  H      -4.735680     -1.691634      2.240727
  H      -2.294129     -1.723131      1.529565
  H      -2.081850     -1.745648      4.590061
  H      -1.714076     -0.336954      3.577016
  H       0.078108     -1.649394      2.358468
  H       0.375017     -1.393000      4.112904
  H      -7.724931     -0.574575      2.897748
  H      -8.492067     -0.888647      4.485127
  H      -9.520216     -0.650965      3.049232
  H      -8.608089     -2.737158      2.039423
  H      -9.439236     -3.041883      3.570237
  H      -7.172079     -2.901917      4.572554
  H      -7.786627     -4.780068      2.471448
  H      -8.936998     -5.193919      4.543706
  H      -7.758850     -6.480314      4.266171
  H      -6.149974     -5.218015      5.851383
  H      -7.572555     -4.256207      6.354211
  H       1.144994     -3.691131      7.490756
  H       1.661114     -5.377599      7.953156
  H       0.131620     -4.669389      8.637107
  H       0.646098     -5.362456      5.668969
  H      -0.335640     -6.326567      6.781864
  H      -1.023906     -3.950327      5.326160
  H      -3.114258     -3.889174      6.557556
  H      -2.200803     -6.621044      7.580163
  H      -2.297249     -5.111119      8.497957
  H      -4.749261     -5.014277      8.086102
  H      -4.654631     -6.565963      7.176293
  N      -4.705053     -2.908473      4.896824
  N      -5.068763     -1.976266      5.618509
  H      -4.964036     -1.038075      5.117153
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971712923710
  N      -2.994108     -3.366658      2.619877
  C      -2.312468     -4.133364      1.568562
  C      -2.153375     -5.574962      2.002737
  N      -3.417173     -6.048002      2.613609
  C      -4.462760     -6.336033      1.606014
  C      -5.817422     -6.232370      2.280797
  N      -5.836574     -5.044906      3.141963
  Mo     -4.158523     -4.326418      3.890076
  N      -3.154992     -5.441797      5.202127
  C      -2.568597     -6.722624      4.807013
  C      -3.220726     -7.201297      3.527152
  H      -2.722834     -7.479497      5.593270
  H      -1.476389     -6.616691      4.682192
  H      -4.215556     -7.607874      3.752881
  H      -2.629684     -7.992417      3.035807
  H      -6.595191     -6.142692      1.504548
  H      -6.055058     -7.147324      2.851880
  H      -4.384015     -5.572971      0.822321
  H      -4.301213     -7.325579      1.147017
  H      -1.309034     -3.726045      1.381732
  H      -2.870498     -4.054692      0.618305
  H      -1.375167     -5.628540      2.772317
  H      -1.858333     -6.224159      1.161817
  C      -5.271550      0.840928      2.053690
  C      -3.906156      0.178817      2.067730
  N      -3.969662     -1.151175      2.690789
  C      -2.726526     -1.920841      2.542119
  C      -1.710986     -1.452703      3.602037
  C      -0.279545     -1.867244      3.391305
  F      -0.110331     -3.266613      3.549605
  C      -8.623619     -1.049306      3.311545
  C      -8.568531     -2.558436      3.072933
  N      -7.304536     -3.128373      3.565463
  C      -7.221007     -4.576183      3.397889
  C      -7.865146     -5.409603      4.528378
  C      -7.260774     -5.183593      5.901330
  F      -7.669399     -6.218315      6.767730
  C       0.794863     -4.739719      7.708116
  C       0.001018     -5.295599      6.523916
  N      -1.151765     -4.475867      6.198081
  C      -2.529443     -4.831956      6.414626
  C      -2.723675     -5.682628      7.668381
  C      -4.165929     -5.951904      7.976706
  F      -4.236368     -6.671132      9.155658
  H      -5.206974      1.844800      1.627472
  H      -5.684845      0.927699      3.066515
  H      -5.973395      0.263964      1.447902
  H      -3.210336      0.804025      2.635790
  H      -3.503678      0.116977      1.035758
  H      -4.730147     -1.686140      2.243622
  H      -2.281126     -1.732925      1.537760
  H      -2.058106     -1.759469      4.598992
  H      -1.703895     -0.353228      3.605902
  H       0.070062     -1.630713      2.377992
  H       0.383058     -1.395771      4.130176
  H      -7.824652     -0.535510      2.785866
  H      -8.524233     -0.815425      4.373376
  H      -9.567362     -0.639583      2.974499
  H      -8.634609     -2.780172      1.990782
  H      -9.442367     -3.035315      3.544582
  H      -7.199391     -2.862696      4.549924
  H      -7.787933     -4.799865      2.476018
  H      -8.943203     -5.188378      4.550579
  H      -7.764123     -6.478897      4.288462
  H      -6.159298     -5.214129      5.866344
  H      -7.580656     -4.236775      6.360199
  H       1.086935     -3.725456      7.512555
  H       1.685401     -5.317121      7.886519
  H       0.208394     -4.743007      8.619463
  H       0.637376     -5.331554      5.638821
  H      -0.286509     -6.320801      6.729957
  H      -1.016816     -3.961998      5.332103
  H      -3.089807     -3.896872      6.572432
  H      -2.200321     -6.638513      7.583789
  H      -2.274276     -5.135212      8.507485
  H      -4.721621     -5.028333      8.119314
  H      -4.654042     -6.557871      7.199549
  N      -4.699205     -2.916306      4.920371
  N      -5.044624     -2.015815      5.639151
  H      -4.973091     -1.082956      5.195926
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.974197803433
  N      -2.991861     -3.358520      2.610326
  C      -2.310657     -4.128590      1.559212
  C      -2.146427     -5.574365      1.999210
  N      -3.411569     -6.050889      2.613619
  C      -4.457902     -6.345124      1.605775
  C      -5.811285     -6.241880      2.278837
  N      -5.828306     -5.053488      3.137430
  Mo     -4.149428     -4.323451      3.880759
  N      -3.147099     -5.433084      5.194030
  C      -2.561007     -6.715326      4.807970
  C      -3.214665     -7.199998      3.531587
  H      -2.714450     -7.470368      5.599214
  H      -1.469661     -6.608551      4.683604
  H      -4.209486     -7.606157      3.758383
  H      -2.624226     -7.992468      3.042994
  H      -6.592060     -6.154489      1.502213
  H      -6.048113     -7.157438      2.853717
  H      -4.379717     -5.583113      0.818300
  H      -4.294726     -7.336742      1.150153
  H      -1.307332     -3.716670      1.368158
  H      -2.872925     -4.055226      0.608139
  H      -1.363651     -5.624739      2.768733
  H      -1.852299     -6.225800      1.157923
  C      -5.294326      0.842063      2.061122
  C      -3.919684      0.192486      2.070822
  N      -3.977614     -1.151534      2.688613
  C      -2.735932     -1.913880      2.530147
  C      -1.713632     -1.449405      3.587395
  C      -0.277017     -1.896210      3.380712
  F      -0.135766     -3.312405      3.555683
  C      -8.599298     -1.063165      3.360772
  C      -8.556252     -2.567381      3.095199
  N      -7.287976     -3.141748      3.575693
  C      -7.213222     -4.587375      3.399279
  C      -7.857468     -5.418762      4.531641
  C      -7.251884     -5.193215      5.905443
  F      -7.661660     -6.224912      6.779165
  C       0.802248     -4.742016      7.727754
  C       0.010857     -5.304607      6.544896
  N      -1.136142     -4.460881      6.191095
  C      -2.522448     -4.813729      6.393006
  C      -2.738008     -5.668957      7.651383
  C      -4.223632     -5.922903      7.922332
  F      -4.350587     -6.645752      9.127761
  H      -5.235289      1.861091      1.638193
  H      -5.716521      0.916189      3.085818
  H      -5.993215      0.257710      1.446182
  H      -3.223673      0.827266      2.655475
  H      -3.506749      0.145871      1.024671
  H      -4.732496     -1.686914      2.243320
  H      -2.298575     -1.725438      1.523078
  H      -2.074808     -1.750073      4.586563
  H      -1.688003     -0.339302      3.583367
  H       0.087359     -1.673861      2.363739
  H       0.394434     -1.423646      4.116702
  H      -7.774266     -0.549387      2.850287
  H      -8.514168     -0.846852      4.435268
  H      -9.551170     -0.639714      3.015104
  H      -8.620770     -2.769757      2.013397
  H      -9.441142     -3.048237      3.561013
  H      -7.179752     -2.888905      4.558790
  H      -7.783028     -4.806627      2.476839
  H      -8.934907     -5.193441      4.555287
  H      -7.759984     -6.490274      4.292811
  H      -6.149324     -5.227289      5.869711
  H      -7.569643     -4.239622      6.363870
  H       1.136171     -3.718684      7.510901
  H       1.689029     -5.358740      7.931840
  H       0.182672     -4.712601      8.634134
  H       0.676395     -5.371560      5.663750
  H      -0.309906     -6.338546      6.769273
  H      -0.991795     -3.942601      5.324921
  H      -3.083582     -3.876751      6.541078
  H      -2.213082     -6.637178      7.581787
  H      -2.298974     -5.122989      8.503085
  H      -4.791095     -4.984211      8.036754
  H      -4.695135     -6.522131      7.132667
  N      -4.696889     -2.904538      4.897499
  N      -5.054022     -1.975584      5.630714
  H      -4.943969     -1.059604      5.169900
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.971251265320
  N      -2.998446     -3.366783      2.602139
  C      -2.315660     -4.134474      1.549598
  C      -2.145766     -5.578761      1.993532
  N      -3.409713     -6.059713      2.612506
  C      -4.458721     -6.362844      1.605896
  C      -5.814233     -6.266666      2.284647
  N      -5.838749     -5.068264      3.135190
  Mo     -4.157184     -4.333387      3.874278
  N      -3.149254     -5.437323      5.194423
  C      -2.556752     -6.721529      4.811498
  C      -3.204495     -7.211407      3.532966
  H      -2.707981     -7.472897      5.604477
  H      -1.465595     -6.612373      4.685520
  H      -4.195630     -7.625152      3.760011
  H      -2.606541     -7.999375      3.045175
  H      -6.598885     -6.193433      1.510658
  H      -6.038933     -7.179915      2.867917
  H      -4.389517     -5.600665      0.817378
  H      -4.290400     -7.354078      1.151654
  H      -1.314229     -3.719907      1.354309
  H      -2.881127     -4.064147      0.600302
  H      -1.362519     -5.620878      2.763134
  H      -1.848972     -6.232062      1.155959
  C      -5.265810      0.877313      2.080480
  C      -3.915333      0.170419      2.091008
  N      -3.983884     -1.166835      2.689645
  C      -2.739696     -1.921611      2.539517
  C      -1.737218     -1.454228      3.604702
  C      -0.319477     -1.832061      3.393508
  F      -0.126945     -3.209684      3.538122
  C      -8.575641     -1.077727      3.346584
  C      -8.545031     -2.561671      3.072872
  N      -7.290279     -3.153212      3.564247
  C      -7.222266     -4.594373      3.391229
  C      -7.869483     -5.419226      4.526592
  C      -7.256810     -5.189761      5.895093
  F      -7.662312     -6.219958      6.763163
  C       0.808412     -4.768445      7.693414
  C      -0.008415     -5.313196      6.519182
  N      -1.151079     -4.459517      6.182969
  C      -2.535717     -4.810184      6.404757
  C      -2.739215     -5.643783      7.676734
  C      -4.205189     -5.904911      7.966236
  F      -4.318526     -6.605061      9.198544
  H      -5.182453      1.907887      1.673444
  H      -5.650022      0.945762      3.095763
  H      -6.005014      0.336762      1.449579
  H      -3.191443      0.762909      2.667168
  H      -3.532936      0.121562      1.066530
  H      -4.729411     -1.695677      2.240075
  H      -2.295526     -1.721040      1.538347
  H      -2.066304     -1.773132      4.591982
  H      -1.749777     -0.374559      3.621062
  H       0.012098     -1.582772      2.389868
  H       0.334914     -1.359259      4.135644
  H      -7.720708     -0.578120      2.848697
  H      -8.522540     -0.880908      4.440914
  H      -9.523373     -0.629358      2.968247
  H      -8.594767     -2.743548      1.989933
  H      -9.447036     -3.032999      3.524304
  H      -7.181680     -2.904644      4.542259
  H      -7.791076     -4.815405      2.471998
  H      -8.946585     -5.194602      4.554062
  H      -7.774113     -6.490140      4.289508
  H      -6.158333     -5.218588      5.856280
  H      -7.573163     -4.240834      6.353064
  H       1.170564     -3.736282      7.469318
  H       1.692781     -5.418998      7.887749
  H       0.190686     -4.727567      8.611159
  H       0.644957     -5.386012      5.628751
  H      -0.339564     -6.347184      6.744755
  H      -1.016190     -3.958322      5.316646
  H      -3.097552     -3.870523      6.551267
  H      -2.207943     -6.605634      7.616021
  H      -2.305869     -5.081318      8.516491
  H      -4.779217     -4.957057      8.069692
  H      -4.670180     -6.528178      7.181001
  N      -4.691999     -2.917807      4.896838
  N      -5.044867     -2.002075      5.617126
  H      -4.905314     -1.046293      5.130678
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.974304110493
  N      -3.001095     -3.352666      2.618379
  C      -2.317053     -4.116813      1.564325
  C      -2.145805     -5.561525      1.998676
  N      -3.408031     -6.045597      2.613164
  C      -4.454062     -6.340755      1.605317
  C      -5.809596     -6.244563      2.283513
  N      -5.833987     -5.053394      3.142569
  Mo     -4.156523     -4.323954      3.886920
  N      -3.150260     -5.437858      5.199269
  C      -2.556328     -6.717560      4.807012
  C      -3.203394     -7.199463      3.526215
  H      -2.706526     -7.473888      5.593192
  H      -1.464936     -6.605837      4.683468
  H      -4.195204     -7.613094      3.750210
  H      -2.605871     -7.985366      3.033945
  H      -6.592128     -6.162997      1.509532
  H      -6.037999     -7.160531      2.859161
  H      -4.382055     -5.576786      0.820333
  H      -4.286821     -7.329808      1.146937
  H      -1.316456     -3.701514      1.372803
  H      -2.880137     -4.042186      0.615849
  H      -1.364011     -5.609665      2.766155
  H      -1.847745     -6.207853      1.156947
  C      -5.292598      0.817065      2.049703
  C      -3.923035      0.166075      2.071542
  N      -3.989591     -1.151897      2.693311
  C      -2.743631     -1.905773      2.547727
  C      -1.732990     -1.434256      3.602640
  C      -0.287371     -1.865299      3.391369
  F      -0.128784     -3.285800      3.567352
  C      -8.586626     -1.072065      3.352046
  C      -8.542570     -2.555338      3.068081
  N      -7.289437     -3.136743      3.570544
  C      -7.218689     -4.578377      3.390169
  C      -7.876391     -5.410573      4.513831
  C      -7.274216     -5.188748      5.888238
  F      -7.689595     -6.220189      6.748853
  C       0.815532     -4.792431      7.695658
  C      -0.006648     -5.322037      6.517959
  N      -1.146774     -4.466591      6.197799
  C      -2.527257     -4.814730      6.410918
  C      -2.730904     -5.645259      7.681171
  C      -4.184627     -5.900769      7.984198
  F      -4.283830     -6.596119      9.204669
  H      -5.218398      1.815095      1.625294
  H      -5.713339      0.899146      3.061166
  H      -6.002923      0.241867      1.434178
  H      -3.222851      0.788165      2.640856
  H      -3.517017      0.106783      1.045502
  H      -4.737849     -1.688915      2.252567
  H      -2.299217     -1.711513      1.545132
  H      -2.093414     -1.745560      4.606392
  H      -1.724467     -0.323640      3.596838
  H       0.080603     -1.633119      2.367891
  H       0.372612     -1.389605      4.126153
  H      -7.750206     -0.554503      2.864755
  H      -8.526603     -0.873896      4.433554
  H      -9.529725     -0.644030      2.986027
  H      -8.584361     -2.738151      1.984426
  H      -9.440657     -3.040019      3.503669
  H      -7.194392     -2.886664      4.559302
  H      -7.780724     -4.793237      2.465236
  H      -8.953547     -5.183778      4.533666
  H      -7.781254     -6.479229      4.270115
  H      -6.175319     -5.223294      5.857008
  H      -7.586796     -4.242678      6.348157
  H       1.168204     -3.766389      7.487584
  H       1.696926     -5.432609      7.878471
  H       0.209053     -4.766689      8.612661
  H       0.635862     -5.384715      5.627225
  H      -0.333873     -6.350030      6.732501
  H      -1.007629     -3.951755      5.333666
  H      -3.085369     -3.874556      6.556790
  H      -2.206901     -6.609038      7.619864
  H      -2.288599     -5.081509      8.513209
  H      -4.748848     -4.953450      8.092884
  H      -4.659477     -6.526947      7.207635
  N      -4.701136     -2.917242      4.918024
  N      -5.057610     -2.011146      5.636737
  H      -4.942872     -1.067317      5.171186
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.970047106554
  N      -2.998884     -3.368515      2.603594
  C      -2.329476     -4.143823      1.551669
  C      -2.161034     -5.586072      1.999121
  N      -3.419825     -6.061484      2.622953
  C      -4.471064     -6.362422      1.623625
  C      -5.814976     -6.258614      2.303154
  N      -5.824174     -5.065850      3.147654
  Mo     -4.146955     -4.328638      3.880213
  N      -3.138578     -5.425611      5.191989
  C      -2.556371     -6.706733      4.812930
  C      -3.217330     -7.201409      3.544677
  H      -2.708142     -7.458049      5.610910
  H      -1.465485     -6.600677      4.684111
  H      -4.210452     -7.610340      3.777805
  H      -2.627570     -7.994893      3.058201
  H      -6.602734     -6.181808      1.532691
  H      -6.044334     -7.167818      2.889207
  H      -4.398986     -5.604462      0.832210
  H      -4.310501     -7.355160      1.171027
  H      -1.328400     -3.733024      1.350130
  H      -2.899694     -4.078008      0.604448
  H      -1.374028     -5.630789      2.764589
  H      -1.871487     -6.241670      1.159253
  C      -5.286794      0.856138      2.105291
  C      -3.913259      0.203206      2.090501
  N      -3.971208     -1.155738      2.699407
  C      -2.730644     -1.924872      2.531690
  C      -1.705992     -1.474078      3.596944
  C      -0.276416     -1.877527      3.371963
  F      -0.101162     -3.277148      3.504145
  C      -8.605324     -1.061571      3.332302
  C      -8.544292     -2.575129      3.069666
  N      -7.274370     -3.140084      3.559369
  C      -7.203533     -4.587469      3.395081
  C      -7.858684     -5.407381      4.528093
  C      -7.260596     -5.183544      5.904446
  F      -7.690669     -6.206543      6.786352
  C       0.796457     -4.747921      7.739546
  C       0.013290     -5.297371      6.549511
  N      -1.127718     -4.451162      6.199103
  C      -2.513834     -4.802981      6.378962
  C      -2.733676     -5.659135      7.630401
  C      -4.204926     -5.930876      7.895111
  F      -4.310488     -6.663774      9.064570
  H      -5.245634      1.863316      1.686281
  H      -5.692585      0.932639      3.127199
  H      -5.981760      0.277996      1.511598
  H      -3.212605      0.835187      2.673959
  H      -3.516843      0.163574      1.033504
  H      -4.735397     -1.689424      2.237977
  H      -2.293865     -1.730287      1.526094
  H      -2.039417     -1.800762      4.587054
  H      -1.702103     -0.375551      3.623609
  H       0.059529     -1.621883      2.364108
  H       0.394185     -1.417490      4.115224
  H      -7.799053     -0.535689      2.825212
  H      -8.516229     -0.835802      4.395425
  H      -9.551637     -0.653980      2.995119
  H      -8.604634     -2.788235      1.986008
  H      -9.420932     -3.065442      3.532290
  H      -7.173002     -2.872650      4.549692
  H      -7.768695     -4.808871      2.471288
  H      -8.933263     -5.172194      4.544352
  H      -7.768613     -6.479514      4.294009
  H      -6.155302     -5.233051      5.876702
  H      -7.571901     -4.222431      6.353137
  H       1.120207     -3.731982      7.537907
  H       1.677327     -5.354229      7.938524
  H       0.182246     -4.731165      8.642093
  H       0.676300     -5.355355      5.672008
  H      -0.305120     -6.326823      6.762062
  H      -0.970699     -3.921790      5.333115
  H      -3.073603     -3.864270      6.516673
  H      -2.206557     -6.620048      7.558256
  H      -2.297997     -5.115409      8.483916
  H      -4.766600     -5.015276      8.026788
  H      -4.680422     -6.522833      7.108623
  N      -4.706512     -2.906258      4.892858
  N      -5.084431     -1.945271      5.626337
  H      -4.968236     -1.045609      5.140371
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.975360896142
  N      -3.002853     -3.359155      2.613862
  C      -2.322594     -4.125933      1.559897
  C      -2.148508     -5.569036      2.000372
  N      -3.408612     -6.052718      2.619088
  C      -4.456573     -6.356135      1.615318
  C      -5.808519     -6.264312      2.296692
  N      -5.832983     -5.069592      3.148484
  Mo     -4.155413     -4.329238      3.886603
  N      -3.143045     -5.431589      5.198311
  C      -2.549862     -6.711908      4.813173
  C      -3.199537     -7.202117      3.536633
  H      -2.697579     -7.465102      5.606090
  H      -1.459446     -6.599157      4.686692
  H      -4.189692     -7.618591      3.763926
  H      -2.600959     -7.987748      3.046581
  H      -6.594725     -6.190735      1.525207
  H      -6.030697     -7.178320      2.878791
  H      -4.390003     -5.592750      0.828590
  H      -4.286173     -7.346037      1.158724
  H      -1.322789     -3.709606      1.363028
  H      -2.890016     -4.056490      0.612400
  H      -1.364502     -5.612462      2.768141
  H      -1.852019     -6.219695      1.159999
  C      -5.293088      0.858561      2.081295
  C      -3.928302      0.185757      2.084174
  N      -3.987365     -1.151899      2.696233
  C      -2.744668     -1.914204      2.538939
  C      -1.726454     -1.449074      3.597522
  C      -0.291142     -1.870910      3.379419
  F      -0.130700     -3.280410      3.538598
  C      -8.580777     -1.069490      3.338829
  C      -8.535404     -2.567095      3.061836
  N      -7.284054     -3.149640      3.561512
  C      -7.217644     -4.595085      3.393648
  C      -7.875413     -5.417723      4.524622
  C      -7.274664     -5.190505      5.899650
  F      -7.699551     -6.212966      6.773703
  C       0.818932     -4.784230      7.702364
  C       0.005776     -5.321414      6.523557
  N      -1.130439     -4.459281      6.193371
  C      -2.516907     -4.803662      6.399000
  C      -2.737108     -5.642418      7.665779
  C      -4.214305     -5.895871      7.939350
  F      -4.335985     -6.605647      9.147752
  H      -5.225204      1.886817      1.665905
  H      -5.698816      0.929242      3.106671
  H      -6.007533      0.289624      1.459122
  H      -3.221944      0.803543      2.659137
  H      -3.531452      0.134972      1.046757
  H      -4.740848     -1.684341      2.251941
  H      -2.304749     -1.723616      1.533201
  H      -2.074456     -1.762202      4.594380
  H      -1.716242     -0.344589      3.605937
  H       0.060498     -1.634882      2.363503
  H       0.377249     -1.398396      4.116474
  H      -7.737205     -0.555936      2.852855
  H      -8.528115     -0.866989      4.422877
  H      -9.522388     -0.635100      2.966803
  H      -8.576586     -2.755894      1.978675
  H      -9.429951     -3.050041      3.503573
  H      -7.184077     -2.893249      4.538586
  H      -7.780482     -4.816096      2.468615
  H      -8.951453     -5.185724      4.541678
  H      -7.783646     -6.490214      4.289613
  H      -6.173777     -5.233562      5.869682
  H      -7.585460     -4.233200      6.350977
  H       1.161504     -3.764771      7.493300
  H       1.698432     -5.412590      7.886416
  H       0.214236     -4.757679      8.618722
  H       0.655936     -5.389863      5.633991
  H      -0.325548     -6.348687      6.741616
  H      -0.987160     -3.939543      5.330803
  H      -3.072937     -3.862840      6.538240
  H      -2.212830     -6.608169      7.606769
  H      -2.300837     -5.087522      8.512191
  H      -4.780582     -4.958599      8.048148
  H      -4.684693     -6.503596      7.153202
  N      -4.703740     -2.913381      4.906006
  N      -5.062859     -1.996734      5.633928
  H      -4.934095     -1.068256      5.179939
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972057594278
  N      -3.016187     -3.358008      2.615840
  C      -2.336108     -4.119721      1.557688
  C      -2.152520     -5.563002      1.997048
  N      -3.409205     -6.054894      2.619951
  C      -4.459024     -6.360637      1.617755
  C      -5.810988     -6.272911      2.304393
  N      -5.838178     -5.076000      3.155603
  Mo     -4.161008     -4.333728      3.889672
  N      -3.142012     -5.435811      5.202724
  C      -2.545390     -6.715223      4.814141
  C      -3.194757     -7.205383      3.536872
  H      -2.689962     -7.468438      5.605144
  H      -1.454738     -6.600101      4.685544
  H      -4.183128     -7.625348      3.765706
  H      -2.593876     -7.989145      3.045071
  H      -6.600544     -6.204087      1.535721
  H      -6.026522     -7.187166      2.888273
  H      -4.398030     -5.597931      0.829843
  H      -4.287488     -7.349884      1.161143
  H      -1.338858     -3.698581      1.356726
  H      -2.907590     -4.051799      0.612692
  H      -1.365183     -5.602801      2.760709
  H      -1.854699     -6.209884      1.155545
  C      -5.280711      0.848901      2.071418
  C      -3.911957      0.198850      2.105826
  N      -4.000718     -1.155435      2.706708
  C      -2.755540     -1.910263      2.562759
  C      -1.752689     -1.450118      3.628998
  C      -0.314371     -1.840859      3.409187
  F      -0.126513     -3.244272      3.550292
  C      -8.584621     -1.084484      3.310849
  C      -8.537381     -2.557426      3.014805
  N      -7.289865     -3.150273      3.560213
  C      -7.221618     -4.593035      3.388079
  C      -7.892007     -5.417226      4.510458
  C      -7.294524     -5.195008      5.886958
  F      -7.725108     -6.218390      6.749698
  C       0.849671     -4.837467      7.663331
  C      -0.002623     -5.344295      6.493669
  N      -1.132537     -4.464205      6.190954
  C      -2.514581     -4.800149      6.406483
  C      -2.721033     -5.608971      7.687591
  C      -4.170843     -5.854687      7.997165
  F      -4.275683     -6.530257      9.235657
  H      -5.201201      1.820542      1.644303
  H      -5.702381      0.942928      3.059380
  H      -5.993162      0.285765      1.469743
  H      -3.209128      0.820844      2.714404
  H      -3.488399      0.167607      1.066235
  H      -4.748649     -1.690905      2.231263
  H      -2.306245     -1.703111      1.566117
  H      -2.094347     -1.787135      4.621448
  H      -1.765894     -0.352892      3.649117
  H       0.033788     -1.580056      2.396605
  H       0.339261     -1.373808      4.152277
  H      -7.744994     -0.558815      2.842442
  H      -8.537585     -0.901460      4.384712
  H      -9.517224     -0.658481      2.941444
  H      -8.544576     -2.728955      1.920982
  H      -9.458898     -3.039049      3.424285
  H      -7.222333     -2.898027      4.564518
  H      -7.775584     -4.811185      2.458828
  H      -8.967960     -5.184505      4.524254
  H      -7.802032     -6.486789      4.269536
  H      -6.195403     -5.239035      5.862905
  H      -7.601409     -4.244530      6.340383
  H       1.236083     -3.810448      7.453501
  H       1.721556     -5.512955      7.834790
  H       0.245857     -4.797374      8.588406
  H       0.631262     -5.422271      5.594118
  H      -0.354502     -6.370027      6.709475
  H      -0.993794     -3.948311      5.331174
  H      -3.065261     -3.852714      6.542124
  H      -2.200239     -6.576748      7.641884
  H      -2.278880     -5.031429      8.507486
  H      -4.731817     -4.895230      8.088387
  H      -4.644752     -6.495323      7.229685
  N      -4.704218     -2.924983      4.920045
  N      -5.065021     -2.018761      5.637138
  H      -4.928843     -1.070513      5.169688
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.975478554897
  N      -3.011920     -3.353602      2.615385
  C      -2.334937     -4.119807      1.558634
  C      -2.153580     -5.562553      1.998571
  N      -3.409372     -6.052152      2.622267
  C      -4.459449     -6.359396      1.622114
  C      -5.807830     -6.270032      2.308654
  N      -5.832245     -5.073350      3.156974
  Mo     -4.156511     -4.327809      3.889541
  N      -3.137863     -5.428082      5.198055
  C      -2.543430     -6.707458      4.812361
  C      -3.194670     -7.199855      3.538302
  H      -2.688516     -7.459955      5.605442
  H      -1.453208     -6.592749      4.683685
  H      -4.182986     -7.619139      3.767927
  H      -2.594957     -7.983806      3.046532
  H      -6.597955     -6.201755      1.541195
  H      -6.023467     -7.182298      2.894255
  H      -4.398218     -5.597944      0.833708
  H      -4.288904     -7.348994      1.166419
  H      -1.337844     -3.700921      1.356730
  H      -2.906683     -4.053142      0.614104
  H      -1.366756     -5.602636      2.762471
  H      -1.857197     -6.211052      1.157266
  C      -5.290093      0.838234      2.086123
  C      -3.924557      0.173477      2.096948
  N      -3.990805     -1.149305      2.709428
  C      -2.747573     -1.908071      2.553187
  C      -1.734372     -1.448781      3.615180
  C      -0.297528     -1.855590      3.394871
  F      -0.123748     -3.262813      3.540500
  C      -8.590181     -1.075293      3.319814
  C      -8.528608     -2.566503      3.032002
  N      -7.282392     -3.146927      3.560648
  C      -7.215371     -4.590384      3.389307
  C      -7.885972     -5.411365      4.513090
  C      -7.292015     -5.188848      5.891113
  F      -7.729190     -6.208468      6.759231
  C       0.838119     -4.829962      7.685276
  C       0.003487     -5.335220      6.507334
  N      -1.125058     -4.457913      6.197943
  C      -2.508526     -4.796555      6.396935
  C      -2.726712     -5.617995      7.670301
  C      -4.188058     -5.866908      7.960025
  F      -4.301081     -6.556082      9.181531
  H      -5.215871      1.850244      1.669972
  H      -5.702248      0.911944      3.103907
  H      -6.005027      0.272335      1.466190
  H      -3.219590      0.786273      2.668109
  H      -3.525789      0.118567      1.070582
  H      -4.740602     -1.680462      2.266134
  H      -2.305003     -1.709690      1.550799
  H      -2.078881     -1.777098      4.609470
  H      -1.735525     -0.347607      3.632824
  H       0.052511     -1.603329      2.381518
  H       0.363896     -1.389692      4.136368
  H      -7.756080     -0.548540      2.849351
  H      -8.546255     -0.873357      4.400333
  H      -9.529035     -0.654288      2.941603
  H      -8.546969     -2.750654      1.945522
  H      -9.431440     -3.056880      3.447994
  H      -7.206890     -2.890602      4.551909
  H      -7.770367     -4.808229      2.460623
  H      -8.960937     -5.175251      4.524488
  H      -7.797456     -6.481949      4.275187
  H      -6.192338     -5.239453      5.868578
  H      -7.597132     -4.233200      6.340673
  H       1.201753     -3.808929      7.487403
  H       1.710856     -5.482322      7.856471
  H       0.238662     -4.806978      8.604292
  H       0.641308     -5.402016      5.613830
  H      -0.340193     -6.358978      6.715053
  H      -0.976556     -3.930266      5.339808
  H      -3.059449     -3.851471      6.529241
  H      -2.206552     -6.585097      7.620516
  H      -2.286998     -5.050766      8.502233
  H      -4.749654     -4.919315      8.057769
  H      -4.659900     -6.493916      7.184771
  N      -4.712589     -2.919241      4.915692
  N      -5.086247     -1.994689      5.635185
  H      -4.946849     -1.063035      5.162213
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972772000216
  N      -3.010187     -3.360727      2.609924
  C      -2.330420     -4.127662      1.556405
  C      -2.147801     -5.567023      2.003617
  N      -3.402809     -6.055937      2.627252
  C      -4.452625     -6.375736      1.629521
  C      -5.802770     -6.295132      2.318031
  N      -5.834832     -5.090387      3.156899
  Mo     -4.159617     -4.331031      3.888222
  N      -3.137219     -5.417563      5.201287
  C      -2.536026     -6.697037      4.824935
  C      -3.180746     -7.201010      3.550607
  H      -2.676478     -7.444936      5.626014
  H      -1.447601     -6.576359      4.695802
  H      -4.166110     -7.627475      3.780034
  H      -2.573959     -7.981853      3.063787
  H      -6.595203     -6.239748      1.550333
  H      -6.009926     -7.205938      2.912304
  H      -4.398555     -5.614234      0.839293
  H      -4.274077     -7.366829      1.177570
  H      -1.333431     -3.707054      1.353358
  H      -2.902754     -4.065516      0.610856
  H      -1.362600     -5.600303      2.771913
  H      -1.848774     -6.221478      1.166348
  C      -5.308270      0.888787      2.125906
  C      -3.940448      0.223355      2.108162
  N      -3.994296     -1.153003      2.692883
  C      -2.752387     -1.917217      2.530930
  C      -1.733294     -1.452334      3.589799
  C      -0.298224     -1.879321      3.372323
  F      -0.143720     -3.290261      3.533902
  C      -8.551221     -1.091189      3.333761
  C      -8.506881     -2.576984      3.032061
  N      -7.277128     -3.165772      3.548658
  C      -7.220622     -4.611918      3.388708
  C      -7.888531     -5.422545      4.522077
  C      -7.296312     -5.187673      5.900561
  F      -7.741720     -6.195611      6.784276
  C       0.847526     -4.816527      7.672125
  C       0.014712     -5.348874      6.505845
  N      -1.107592     -4.460307      6.189789
  C      -2.506029     -4.781410      6.399241
  C      -2.754785     -5.615234      7.671975
  C      -4.248452     -5.850699      7.925774
  F      -4.389304     -6.566922      9.116788
  H      -5.260825      1.919782      1.720521
  H      -5.713549      0.952929      3.153616
  H      -6.003791      0.318702      1.514653
  H      -3.245566      0.847000      2.709751
  H      -3.534624      0.203885      1.051623
  H      -4.747733     -1.683946      2.225906
  H      -2.312809     -1.728010      1.524527
  H      -2.085102     -1.763013      4.585772
  H      -1.718421     -0.345662      3.598334
  H       0.055212     -1.647954      2.356133
  H       0.372402     -1.404181      4.108974
  H      -7.667887     -0.579800      2.889695
  H      -8.551337     -0.915757      4.431686
  H      -9.480153     -0.638315      2.924287
  H      -8.516951     -2.741486      1.951332
  H      -9.414848     -3.066490      3.439887
  H      -7.189499     -2.909575      4.513596
  H      -7.778997     -4.836950      2.461209
  H      -8.963309     -5.183332      4.529438
  H      -7.801257     -6.498896      4.297080
  H      -6.195873     -5.243919      5.879753
  H      -7.601962     -4.218280      6.338595
  H       1.199263     -3.806313      7.452311
  H       1.716704     -5.453422      7.844221
  H       0.255076     -4.773695      8.600294
  H       0.656669     -5.436321      5.605285
  H      -0.334789     -6.369953      6.734379
  H      -0.961924     -3.933816      5.333527
  H      -3.051189     -3.828631      6.523954
  H      -2.241605     -6.587788      7.621298
  H      -2.318187     -5.067380      8.526124
  H      -4.800634     -4.921996      8.038035
  H      -4.724258     -6.439617      7.137089
  N      -4.715070     -2.911053      4.900186
  N      -5.075471     -2.006933      5.622461
  H      -4.924380     -1.074881      5.192593
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.972578429486
  N      -3.015981     -3.356841      2.617960
  C      -2.338027     -4.121256      1.560368
  C      -2.153053     -5.563400      2.001042
  N      -3.408117     -6.055110      2.625488
  C      -4.458575     -6.366934      1.626526
  C      -5.807213     -6.285937      2.317432
  N      -5.835544     -5.086815      3.162600
  Mo     -4.159206     -4.334251      3.892860
  N      -3.134651     -5.428849      5.200537
  C      -2.536773     -6.706611      4.816201
  C      -3.187719     -7.202800      3.542415
  H      -2.677301     -7.458182      5.611362
  H      -1.447350     -6.588413      4.685550
  H      -4.173950     -7.627376      3.772894
  H      -2.584040     -7.983382      3.050233
  H      -6.601045     -6.224514      1.552093
  H      -6.015200     -7.198819      2.907027
  H      -4.403849     -5.602640      0.839172
  H      -4.282334     -7.355383      1.169132
  H      -1.341633     -3.699803      1.356261
  H      -2.911788     -4.056373      0.616366
  H      -1.365735     -5.600852      2.765468
  H      -1.855452     -6.212494      1.160207
  C      -5.295252      0.866817      2.100709
  C      -3.931451      0.193175      2.108632
  N      -4.001355     -1.150410      2.710174
  C      -2.758132     -1.911311      2.551795
  C      -1.741623     -1.449938      3.610995
  C      -0.305683     -1.863241      3.387856
  F      -0.137022     -3.271485      3.536968
  C      -8.567850     -1.071736      3.304737
  C      -8.520431     -2.564894      3.017499
  N      -7.280716     -3.157668      3.549668
  C      -7.219627     -4.605266      3.392217
  C      -7.890424     -5.419590      4.521765
  C      -7.295219     -5.192523      5.898488
  F      -7.737870     -6.205327      6.773689
  C       0.845362     -4.826003      7.677158
  C       0.008163     -5.340647      6.505006
  N      -1.117082     -4.457151      6.194648
  C      -2.504111     -4.791387      6.396586
  C      -2.731120     -5.613166      7.671971
  C      -4.204419     -5.863912      7.944620
  F      -4.328959     -6.554440      9.164711
  H      -5.219007      1.885036      1.687224
  H      -5.701678      0.938210      3.118310
  H      -6.016743      0.306421      1.477809
  H      -3.221580      0.803879      2.694538
  H      -3.530022      0.152249      1.072393
  H      -4.754630     -1.679391      2.254059
  H      -2.317978     -1.713555      1.547629
  H      -2.087447     -1.772614      4.606766
  H      -1.736898     -0.346966      3.625628
  H       0.043039     -1.617237      2.372553
  H       0.360342     -1.393812      4.126422
  H      -7.715364     -0.554138      2.840787
  H      -8.536351     -0.882673      4.386565
  H      -9.496359     -0.632755      2.921170
  H      -8.533387     -2.743718      1.929006
  H      -9.428275     -3.048395      3.434683
  H      -7.200353     -2.894476      4.534947
  H      -7.775490     -4.829550      2.463668
  H      -8.964822     -5.180644      4.532438
  H      -7.804840     -6.492837      4.289949
  H      -6.194989     -5.246990      5.875525
  H      -7.597274     -4.230564      6.342741
  H       1.207180     -3.808906      7.471724
  H       1.715905     -5.474558      7.846170
  H       0.249810     -4.794922      8.600556
  H       0.647422     -5.418037      5.607409
  H      -0.341412     -6.363704      6.721706
  H      -0.971804     -3.929250      5.336250
  H      -3.053589     -3.845090      6.524518
  H      -2.207181     -6.579061      7.627130
  H      -2.298681     -5.046798      8.511989
  H      -4.772335     -4.923040      8.037344
  H      -4.669213     -6.486334      7.163666
  N      -4.713249     -2.921110      4.914717
  N      -5.080684     -2.007239      5.640302
  H      -4.930877     -1.077987      5.190611
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.974470190522
  N      -3.016289     -3.350366      2.607928
  C      -2.342824     -4.121114      1.551851
  C      -2.152904     -5.559993      1.999787
  N      -3.402588     -6.054442      2.630483
  C      -4.452802     -6.376540      1.635781
  C      -5.796606     -6.288753      2.325309
  N      -5.825752     -5.081932      3.160484
  Mo     -4.155156     -4.322606      3.888437
  N      -3.131677     -5.409098      5.198416
  C      -2.533556     -6.691952      4.822181
  C      -3.178413     -7.196632      3.551001
  H      -2.676936     -7.438363      5.621688
  H      -1.444126     -6.574619      4.692684
  H      -4.162082     -7.622960      3.781611
  H      -2.572481     -7.977749      3.062854
  H      -6.588347     -6.235681      1.561651
  H      -6.002593     -7.193828      2.920757
  H      -4.399169     -5.621367      0.843580
  H      -4.278973     -7.367814      1.186324
  H      -1.349824     -3.700043      1.341968
  H      -2.919762     -4.063538      0.610704
  H      -1.365168     -5.588930      2.762304
  H      -1.854682     -6.212185      1.162125
  C      -5.317553      0.823296      2.157304
  C      -3.944898      0.181609      2.134063
  N      -3.990134     -1.151986      2.725832
  C      -2.745813     -1.905688      2.547849
  C      -1.721617     -1.448871      3.602495
  C      -0.287643     -1.855600      3.369364
  F      -0.114450     -3.262061      3.511818
  C      -8.591001     -1.106139      3.320780
  C      -8.504008     -2.579099      2.995018
  N      -7.272712     -3.149188      3.545862
  C      -7.208628     -4.588899      3.370294
  C      -7.898957     -5.401183      4.486109
  C      -7.321976     -5.168481      5.872532
  F      -7.783970     -6.171575      6.748326
  C       0.861185     -4.898569      7.667005
  C      -0.000213     -5.361709      6.492504
  N      -1.110856     -4.452087      6.205564
  C      -2.499305     -4.772139      6.397175
  C      -2.734248     -5.575372      7.678226
  C      -4.192285     -5.802769      7.972470
  F      -4.317155     -6.486348      9.192514
  H      -5.269687      1.830305      1.754736
  H      -5.729333      0.885508      3.180593
  H      -6.012392      0.250872      1.548714
  H      -3.254092      0.800420      2.707639
  H      -3.550450      0.145372      1.098706
  H      -4.735322     -1.682518      2.281717
  H      -2.313757     -1.704420      1.540800
  H      -2.057586     -1.778690      4.597737
  H      -1.722420     -0.348902      3.624795
  H       0.053819     -1.603416      2.353851
  H       0.380678     -1.390217      4.105313
  H      -7.735021     -0.564697      2.905855
  H      -8.600750     -0.926402      4.414851
  H      -9.524441     -0.687962      2.901353
  H      -8.491018     -2.741678      1.911589
  H      -9.412635     -3.091327      3.362984
  H      -7.217655     -2.893450      4.532374
  H      -7.751704     -4.803815      2.435969
  H      -8.974634     -5.160749      4.479877
  H      -7.809104     -6.473921      4.255006
  H      -6.222575     -5.236744      5.865346
  H      -7.622965     -4.202966      6.306257
  H       1.247946     -3.881283      7.480821
  H       1.721700     -5.578776      7.818679
  H       0.272779     -4.877770      8.592801
  H       0.624239     -5.433997      5.592641
  H      -0.366508     -6.377451      6.692289
  H      -0.950653     -3.917425      5.357865
  H      -3.039121     -3.817897      6.514536
  H      -2.227702     -6.550398      7.642332
  H      -2.288594     -5.003520      8.499263
  H      -4.733286     -4.845268      8.066512
  H      -4.674455     -6.425631      7.204038
  N      -4.722835     -2.917284      4.912410
  N      -5.111160     -1.983633      5.616158
  H      -4.938523     -1.044601      5.128571
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976076126163
  N      -3.024639     -3.350021      2.615067
  C      -2.349402     -4.115424      1.556165
  C      -2.153748     -5.555607      2.001126
  N      -3.402849     -6.055082      2.631954
  C      -4.455491     -6.376578      1.638416
  C      -5.800734     -6.299737      2.335255
  N      -5.831853     -5.094880      3.172924
  Mo     -4.157903     -4.330667      3.895783
  N      -3.125446     -5.418082      5.200801
  C      -2.523963     -6.696023      4.820771
  C      -3.173313     -7.199456      3.550130
  H      -2.660712     -7.444606      5.619606
  H      -1.435475     -6.573944      4.688137
  H      -4.156181     -7.629681      3.783256
  H      -2.565944     -7.977337      3.058346
  H      -6.598849     -6.248672      1.574065
  H      -5.999439     -7.209558      2.931768
  H      -4.408655     -5.615681      0.847832
  H      -4.276781     -7.365813      1.184335
  H      -1.356624     -3.689384      1.344527
  H      -2.929336     -4.057366      0.615349
  H      -1.363287     -5.584708      2.762774
  H      -1.854682     -6.204984      1.161133
  C      -5.304117      0.866795      2.125718
  C      -3.940168      0.196185      2.123319
  N      -4.005906     -1.145529      2.719956
  C      -2.763762     -1.905104      2.552070
  C      -1.743336     -1.445330      3.607043
  C      -0.308433     -1.853448      3.374616
  F      -0.135191     -3.261130      3.524171
  C      -8.567760     -1.085829      3.294197
  C      -8.502589     -2.572661      2.991233
  N      -7.275644     -3.161660      3.550091
  C      -7.216048     -4.607205      3.388714
  C      -7.900699     -5.418247      4.511792
  C      -7.315890     -5.191268      5.892754
  F      -7.775319     -6.196729      6.765797
  C       0.868423     -4.886049      7.667929
  C       0.010796     -5.365759      6.495645
  N      -1.101977     -4.458234      6.204343
  C      -2.492261     -4.778177      6.396683
  C      -2.735319     -5.587422      7.677984
  C      -4.209577     -5.820784      7.949222
  F      -4.346483     -6.506689      9.168504
  H      -5.232516      1.884095      1.718976
  H      -5.709529      0.932913      3.144837
  H      -6.021620      0.308780      1.504635
  H      -3.231633      0.805305      2.706342
  H      -3.543109      0.157173      1.087571
  H      -4.760484     -1.672712      2.268862
  H      -2.328272     -1.704200      1.546797
  H      -2.082777     -1.771960      4.604004
  H      -1.742531     -0.343455      3.625114
  H       0.034448     -1.606814      2.356283
  H       0.359003     -1.381551      4.108785
  H      -7.707971     -0.558325      2.861689
  H      -8.566816     -0.903080      4.379609
  H      -9.490360     -0.652724      2.886299
  H      -8.487098     -2.742764      1.902825
  H      -9.419340     -3.066709      3.375110
  H      -7.217749     -2.900219      4.535707
  H      -7.763785     -4.828362      2.455649
  H      -8.974114     -5.175209      4.513317
  H      -7.816962     -6.491217      4.281038
  H      -6.217536     -5.256576      5.879979
  H      -7.612471     -4.226871      6.331017
  H       1.247253     -3.871761      7.475319
  H       1.730093     -5.554266      7.821985
  H       0.280668     -4.859711      8.595172
  H       0.639831     -5.444368      5.593855
  H      -0.355429     -6.383162      6.702712
  H      -0.946362     -3.919305      5.354395
  H      -3.032775     -3.824253      6.512609
  H      -2.222417     -6.560206      7.644322
  H      -2.298871     -5.018074      8.511958
  H      -4.763197     -4.872537      8.037454
  H      -4.680060     -6.440565      7.171369
  N      -4.722525     -2.923880      4.919974
  N      -5.104085     -2.002615      5.635874
  H      -4.930503     -1.070948      5.175240
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976000729604
  N      -3.018152     -3.359702      2.615295
  C      -2.344165     -4.126053      1.557440
  C      -2.156827     -5.565807      2.001574
  N      -3.409214     -6.058286      2.629715
  C      -4.459569     -6.375991      1.633309
  C      -5.805119     -6.296602      2.326594
  N      -5.834958     -5.092132      3.162973
  Mo     -4.159894     -4.335716      3.891901
  N      -3.133295     -5.421847      5.200895
  C      -2.533784     -6.700083      4.819987
  C      -3.184765     -7.203067      3.548611
  H      -2.670534     -7.448846      5.619202
  H      -1.445029     -6.579573      4.685502
  H      -4.168676     -7.631283      3.781309
  H      -2.578431     -7.982011      3.057251
  H      -6.601167     -6.245240      1.564196
  H      -6.006214     -7.205072      2.923532
  H      -4.409776     -5.613873      0.844390
  H      -4.281744     -7.364796      1.177699
  H      -1.349503     -3.704927      1.348781
  H      -2.920607     -4.064849      0.615387
  H      -1.368610     -5.598995      2.764979
  H      -1.859616     -6.216913      1.162036
  C      -5.306186      0.855908      2.128384
  C      -3.937899      0.195743      2.126366
  N      -3.998771     -1.148572      2.721764
  C      -2.755619     -1.912704      2.552582
  C      -1.727173     -1.456435      3.608663
  C      -0.292528     -1.868850      3.371756
  F      -0.122984     -3.276141      3.509743
  C      -8.571737     -1.080018      3.314868
  C      -8.510781     -2.565922      3.001066
  N      -7.272289     -3.156071      3.532820
  C      -7.217101     -4.602285      3.377636
  C      -7.900204     -5.408734      4.504288
  C      -7.310785     -5.176309      5.883789
  F      -7.766369     -6.178789      6.766747
  C       0.839614     -4.837555      7.677952
  C       0.001078     -5.335907      6.501962
  N      -1.117173     -4.443339      6.197943
  C      -2.502022     -4.779863      6.396793
  C      -2.724011     -5.597624      7.670203
  C      -4.189865     -5.858433      7.943151
  F      -4.306343     -6.535076      9.173560
  H      -5.238927      1.874164      1.719271
  H      -5.717727      0.921439      3.150341
  H      -6.016884      0.289585      1.508256
  H      -3.235790      0.810330      2.711211
  H      -3.535051      0.160344      1.089041
  H      -4.752259     -1.676221      2.267886
  H      -2.321035     -1.713706      1.546130
  H      -2.063138     -1.785452      4.601796
  H      -1.721515     -0.353036      3.632580
  H       0.045328     -1.616952      2.358057
  H       0.382350     -1.402778      4.106535
  H      -7.715176     -0.550961      2.873824
  H      -8.556970     -0.905912      4.402741
  H      -9.500870     -0.641961      2.922153
  H      -8.515870     -2.729304      1.912029
  H      -9.418753     -3.062110      3.400693
  H      -7.189654     -2.890638      4.516052
  H      -7.767255     -4.825801      2.446259
  H      -8.974143     -5.164459      4.506794
  H      -7.817583     -6.483660      4.276759
  H      -6.208849     -5.238747      5.866290
  H      -7.609941     -4.207052      6.318813
  H       1.211419     -3.821466      7.478569
  H       1.704393     -5.496804      7.843642
  H       0.242161     -4.807588      8.603268
  H       0.638892     -5.411999      5.603378
  H      -0.354826     -6.356432      6.713348
  H      -0.971940     -3.919092      5.339226
  H      -3.051246     -3.836351      6.524603
  H      -2.194034     -6.557544      7.627042
  H      -2.296636     -5.025588      8.508638
  H      -4.768680     -4.919062      8.026123
  H      -4.644915     -6.496755      7.163683
  N      -4.716877     -2.921422      4.913877
  N      -5.088793     -2.010584      5.637476
  H      -4.928584     -1.085481      5.187005
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976258532048
  N      -3.023760     -3.355975      2.616598
  C      -2.350673     -4.120135      1.556184
  C      -2.156634     -5.559854      1.999159
  N      -3.405698     -6.058087      2.630534
  C      -4.458154     -6.379251      1.637331
  C      -5.801829     -6.304161      2.335830
  N      -5.832933     -5.098831      3.171500
  Mo     -4.158270     -4.336713      3.895093
  N      -3.125393     -5.419666      5.200164
  C      -2.523101     -6.696471      4.819050
  C      -3.174714     -7.201908      3.549182
  H      -2.655848     -7.444838      5.618761
  H      -1.435033     -6.572808      4.682834
  H      -4.156536     -7.633773      3.783826
  H      -2.566537     -7.978794      3.056666
  H      -6.601177     -6.256289      1.576635
  H      -5.997116     -7.212833      2.934288
  H      -4.413813     -5.617334      0.847804
  H      -4.278507     -7.367547      1.181455
  H      -1.357949     -3.695595      1.343774
  H      -2.930744     -4.060633      0.616196
  H      -1.366006     -5.590624      2.759886
  H      -1.858938     -6.208785      1.158339
  C      -5.307866      0.862228      2.128472
  C      -3.943565      0.192102      2.126829
  N      -4.008667     -1.150762      2.722108
  C      -2.765265     -1.909530      2.555688
  C      -1.746840     -1.451151      3.613843
  C      -0.309948     -1.856556      3.384669
  F      -0.132908     -3.263720      3.530412
  C      -8.563800     -1.084311      3.301143
  C      -8.497928     -2.568939      2.986128
  N      -7.268383     -3.159894      3.535352
  C      -7.215262     -4.606265      3.380478
  C      -7.905418     -5.411446      4.504414
  C      -7.320057     -5.182741      5.885171
  F      -7.784926     -6.182404      6.763874
  C       0.864071     -4.875553      7.665541
  C       0.010146     -5.357323      6.491899
  N      -1.101892     -4.449966      6.199233
  C      -2.491562     -4.774416      6.394843
  C      -2.729536     -5.584073      7.675717
  C      -4.201376     -5.821141      7.952578
  F      -4.333397     -6.503150      9.175228
  H      -5.236432      1.880028      1.721295
  H      -5.713878      0.928446      3.147742
  H      -6.024494      0.303716      1.507767
  H      -3.236413      0.801295      2.710749
  H      -3.544863      0.154725      1.091279
  H      -4.761181     -1.678418      2.268700
  H      -2.328783     -1.705906      1.551655
  H      -2.087634     -1.783314      4.607951
  H      -1.747743     -0.348792      3.634850
  H       0.033924     -1.604132      2.369312
  H       0.354910     -1.386289      4.121349
  H      -7.702817     -0.553617      2.873133
  H      -8.564758     -0.911593      4.389082
  H      -9.486439     -0.646475      2.895505
  H      -8.487189     -2.730272      1.897345
  H      -9.410567     -3.066797      3.371138
  H      -7.199666     -2.894133      4.520792
  H      -7.761893     -4.828611      2.446894
  H      -8.978034     -5.163570      4.504086
  H      -7.826457     -6.485752      4.276028
  H      -6.220001     -5.251107      5.872660
  H      -7.613530     -4.213728      6.319188
  H       1.242781     -3.861541      7.473769
  H       1.724942     -5.542345      7.819776
  H       0.275470     -4.849378      8.593108
  H       0.641462     -5.437120      5.590149
  H      -0.357012     -6.374877      6.699963
  H      -0.953009     -3.918093      5.344629
  H      -3.034457     -3.821967      6.512257
  H      -2.214009     -6.555974      7.641479
  H      -2.292975     -5.012615      8.507433
  H      -4.758012     -4.873473      8.038681
  H      -4.671341     -6.445985      7.179407
  N      -4.718474     -2.926091      4.919880
  N      -5.094578     -2.015792      5.641241
  H      -4.921278     -1.088227      5.193005
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976327546675
  N      -3.035337     -3.347970      2.614464
  C      -2.366661     -4.110767      1.549737
  C      -2.159152     -5.549300      1.995107
  N      -3.400761     -6.057143      2.636309
  C      -4.459497     -6.388979      1.652121
  C      -5.797972     -6.321721      2.362521
  N      -5.830083     -5.110201      3.189863
  Mo     -4.154516     -4.335668      3.902330
  N      -3.109678     -5.412673      5.201139
  C      -2.499793     -6.685355      4.820775
  C      -3.154093     -7.197767      3.555518
  H      -2.622981     -7.432951      5.622480
  H      -1.413812     -6.553372      4.679850
  H      -4.131181     -7.637654      3.796096
  H      -2.542051     -7.970126      3.061014
  H      -6.605741     -6.285629      1.610420
  H      -5.979640     -7.228255      2.969677
  H      -4.427455     -5.628839      0.859340
  H      -4.276816     -7.377584      1.198295
  H      -1.377867     -3.679755      1.327192
  H      -2.956297     -4.057431      0.614468
  H      -1.362683     -5.571945      2.751030
  H      -1.862036     -6.197513      1.153696
  C      -5.319084      0.868497      2.143020
  C      -3.955933      0.197596      2.136490
  N      -4.019537     -1.145407      2.730480
  C      -2.777500     -1.902978      2.554668
  C      -1.752862     -1.445856      3.607368
  C      -0.318207     -1.850837      3.366182
  F      -0.142283     -3.258508      3.512102
  C      -8.549701     -1.085138      3.279006
  C      -8.474997     -2.567540      2.959382
  N      -7.260316     -3.164673      3.538911
  C      -7.212016     -4.612201      3.388008
  C      -7.913674     -5.410343      4.510955
  C      -7.333060     -5.183560      5.892387
  F      -7.809063     -6.176864      6.768080
  C       0.879413     -4.926667      7.668418
  C       0.013511     -5.375971      6.492267
  N      -1.087788     -4.448559      6.214178
  C      -2.479071     -4.765064      6.396792
  C      -2.736047     -5.565918      7.681794
  C      -4.213649     -5.805264      7.931498
  F      -4.359777     -6.485113      9.152866
  H      -5.247440      1.887213      1.739426
  H      -5.724031      0.931765      3.163574
  H      -6.036233      0.311994      1.520858
  H      -3.247296      0.806531      2.719513
  H      -3.559586      0.161193      1.099120
  H      -4.774512     -1.672872      2.282367
  H      -2.346546     -1.697664      1.548274
  H      -2.086524     -1.779406      4.603469
  H      -1.754713     -0.344030      3.631239
  H       0.018073     -1.601725      2.346648
  H       0.353664     -1.378285      4.097113
  H      -7.681440     -0.550586      2.874060
  H      -8.575579     -0.918609      4.365650
  H      -9.461462     -0.646972      2.855503
  H      -8.433793     -2.722675      1.868073
  H      -9.400187     -3.066699      3.318187
  H      -7.210278     -2.897654      4.522439
  H      -7.753062     -4.834937      2.450979
  H      -8.983545     -5.154756      4.505210
  H      -7.841544     -6.484977      4.285387
  H      -6.237383     -5.261268      5.884882
  H      -7.618314     -4.212966      6.322905
  H       1.272896     -3.915379      7.487503
  H       1.732148     -5.611723      7.813011
  H       0.293700     -4.904992      8.597706
  H       0.637795     -5.452846      5.588885
  H      -0.365779     -6.388612      6.689040
  H      -0.928332     -3.909541      5.366200
  H      -3.018109     -3.810701      6.501301
  H      -2.216892     -6.533940      7.661028
  H      -2.313795     -4.991119      8.521126
  H      -4.776288     -4.862455      8.009106
  H      -4.670528     -6.429443      7.145894
  N      -4.725168     -2.931555      4.928733
  N      -5.109219     -2.014896      5.641776
  H      -4.921127     -1.084140      5.193507
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976513091689
  N      -3.037351     -3.350056      2.618872
  C      -2.369589     -4.112861      1.553506
  C      -2.161169     -5.551403      1.997447
  N      -3.402133     -6.060257      2.638154
  C      -4.458745     -6.393667      1.653930
  C      -5.795860     -6.329950      2.365895
  N      -5.830331     -5.116846      3.190934
  Mo     -4.156030     -4.339871      3.903793
  N      -3.109017     -5.412099      5.200900
  C      -2.499185     -6.685539      4.820469
  C      -3.153866     -7.199952      3.556760
  H      -2.619992     -7.432311      5.623031
  H      -1.413506     -6.553334      4.676926
  H      -4.129326     -7.640896      3.798143
  H      -2.541073     -7.971491      3.061831
  H      -6.604885     -6.298680      1.616303
  H      -5.972257     -7.235541      2.974896
  H      -4.429510     -5.632733      0.863098
  H      -4.273081     -7.381107      1.198506
  H      -1.381748     -3.681961      1.330584
  H      -2.959181     -4.059899      0.619019
  H      -1.365289     -5.573820      2.752929
  H      -1.863512     -6.199137      1.155789
  C      -5.317443      0.871537      2.152810
  C      -3.954810      0.199003      2.147745
  N      -4.021274     -1.145133      2.738631
  C      -2.779301     -1.904492      2.561302
  C      -1.752478     -1.448554      3.613090
  C      -0.317974     -1.849041      3.363899
  F      -0.138688     -3.256355      3.503268
  C      -8.553708     -1.091898      3.283803
  C      -8.471044     -2.570906      2.948345
  N      -7.256794     -3.167128      3.527961
  C      -7.211623     -4.614900      3.379613
  C      -7.921264     -5.409033      4.499686
  C      -7.345116     -5.178860      5.884165
  F      -7.832193     -6.163660      6.765303
  C       0.886559     -4.930687      7.658758
  C       0.013964     -5.379146      6.486878
  N      -1.082642     -4.444239      6.214056
  C      -2.475054     -4.759255      6.394351
  C      -2.733244     -5.556309      7.680702
  C      -4.209933     -5.788676      7.938158
  F      -4.358719     -6.461852      9.163635
  H      -5.242569      1.889489      1.750489
  H      -5.722536      0.933614      3.172016
  H      -6.037245      0.317915      1.528287
  H      -3.244199      0.804832      2.732780
  H      -3.558411      0.164696      1.111382
  H      -4.777761     -1.670965      2.287609
  H      -2.348789     -1.697846      1.554909
  H      -2.081874     -1.787378      4.608716
  H      -1.756657     -0.346957      3.642145
  H       0.012771     -1.595756      2.343719
  H       0.356646     -1.376866      4.093340
  H      -7.683051     -0.550462      2.893085
  H      -8.590189     -0.935827      4.372685
  H      -9.463586     -0.652430      2.855110
  H      -8.424925     -2.716226      1.856274
  H      -9.395031     -3.077902      3.296784
  H      -7.204572     -2.896907      4.510715
  H      -7.748664     -4.837821      2.440486
  H      -8.991487     -5.150243      4.488142
  H      -7.850856     -6.485068      4.276107
  H      -6.247628     -5.263784      5.881508
  H      -7.627074     -4.202598      6.308014
  H       1.282955     -3.921273      7.478143
  H       1.735536     -5.616642      7.796047
  H       0.306675     -4.906584      8.592289
  H       0.635876     -5.463520      5.578972
  H      -0.373029     -6.390562      6.687404
  H      -0.924873     -3.903876      5.365009
  H      -3.012247     -3.802990      6.496086
  H      -2.218906     -6.528189      7.662522
  H      -2.305966     -4.978804      8.513931
  H      -4.766638     -4.840569      8.010716
  H      -4.671121     -6.416776      7.161027
  N      -4.729300     -2.938004      4.932441
  N      -5.116813     -2.020522      5.644587
  H      -4.913217     -1.091898      5.196633
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976729926953
  N      -3.041663     -3.358666      2.619341
  C      -2.383476     -4.118712      1.546389
  C      -2.169525     -5.556695      1.987267
  N      -3.405402     -6.069812      2.636336
  C      -4.466323     -6.411411      1.659139
  C      -5.796861     -6.355429      2.383289
  N      -5.831220     -5.134131      3.195253
  Mo     -4.154436     -4.354030      3.903118
  N      -3.098161     -5.412949      5.195846
  C      -2.480714     -6.681249      4.813839
  C      -3.142981     -7.205658      3.556788
  H      -2.585141     -7.426929      5.620540
  H      -1.397884     -6.539274      4.657925
  H      -4.112697     -7.654944      3.807602
  H      -2.527087     -7.973176      3.059326
  H      -6.615129     -6.341108      1.643661
  H      -5.956051     -7.255610      3.004487
  H      -4.450744     -5.650388      0.867471
  H      -4.276663     -7.397687      1.202647
  H      -1.398123     -3.686905      1.314213
  H      -2.981558     -4.066085      0.617366
  H      -1.368272     -5.577385      2.737143
  H      -1.876253     -6.203167      1.143126
  C      -5.325224      0.870091      2.179853
  C      -3.963263      0.195850      2.165311
  N      -4.027446     -1.153397      2.748889
  C      -2.785029     -1.911410      2.568020
  C      -1.759775     -1.460565      3.622947
  C      -0.323162     -1.854332      3.373035
  F      -0.136411     -3.260673      3.506377
  C      -8.543855     -1.093917      3.292945
  C      -8.450002     -2.565159      2.923750
  N      -7.236250     -3.166942      3.496455
  C      -7.207461     -4.616598      3.362966
  C      -7.936891     -5.392559      4.483007
  C      -7.362049     -5.163238      5.867740
  F      -7.870089     -6.132361      6.755513
  C       0.884272     -4.933500      7.659356
  C       0.014155     -5.368013      6.481418
  N      -1.075005     -4.424024      6.211935
  C      -2.466984     -4.745980      6.387381
  C      -2.725852     -5.538349      7.674611
  C      -4.200374     -5.767181      7.939637
  F      -4.352215     -6.431218      9.171589
  H      -5.254364      1.893128      1.782276
  H      -5.725805      0.927364      3.202727
  H      -6.043903      0.318775      1.557082
  H      -3.252274      0.798748      2.751522
  H      -3.570209      0.167821      1.127091
  H      -4.783143     -1.678439      2.295396
  H      -2.355228     -1.698636      1.563349
  H      -2.087919     -1.811913      4.614987
  H      -1.768389     -0.358750      3.659819
  H       0.005874     -1.591340      2.355492
  H       0.347871     -1.385037      4.103791
  H      -7.667998     -0.540330      2.928690
  H      -8.599994     -0.966384      4.385921
  H      -9.447917     -0.644544      2.859080
  H      -8.399645     -2.684963      1.830813
  H      -9.369126     -3.085465      3.258376
  H      -7.170911     -2.887051      4.479396
  H      -7.738651     -4.841073      2.420845
  H      -9.002520     -5.117096      4.465030
  H      -7.883063     -6.470382      4.264689
  H      -6.263457     -5.261549      5.869615
  H      -7.630410     -4.178737      6.281960
  H       1.291125     -3.926436      7.488055
  H       1.726081     -5.628198      7.795053
  H       0.301078     -4.911408      8.591804
  H       0.637752     -5.452687      5.574613
  H      -0.380995     -6.376667      6.675974
  H      -0.923919     -3.893260      5.355485
  H      -3.007646     -3.791237      6.483554
  H      -2.213248     -6.513011      7.661712
  H      -2.297317     -4.955018      8.500315
  H      -4.753992     -4.814254      8.003477
  H      -4.662625     -6.403016      7.173236
  N      -4.729645     -2.955852      4.937323
  N      -5.118425     -2.039542      5.647129
  H      -4.899936     -1.116384      5.207463
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976817948218
  N      -3.055685     -3.355184      2.620707
  C      -2.406705     -4.112248      1.540257
  C      -2.178825     -5.548280      1.980552
  N      -3.404409     -6.070600      2.642089
  C      -4.469717     -6.428404      1.675722
  C      -5.792873     -6.382081      2.413092
  N      -5.832193     -5.151648      3.211124
  Mo     -4.156168     -4.357260      3.909368
  N      -3.082567     -5.399900      5.194852
  C      -2.455259     -6.663290      4.814120
  C      -3.121860     -7.200450      3.565130
  H      -2.543414     -7.405917      5.625804
  H      -1.375845     -6.509859      4.647050
  H      -4.083980     -7.660141      3.825812
  H      -2.501133     -7.962699      3.065689
  H      -6.619334     -6.386387      1.683787
  H      -5.932907     -7.276325      3.045836
  H      -4.470704     -5.670502      0.881222
  H      -4.273695     -7.414665      1.221939
  H      -1.426358     -3.675766      1.296044
  H      -3.015960     -4.063847      0.618284
  H      -1.370638     -5.561723      2.723232
  H      -1.888683     -6.193496      1.134366
  C      -5.326256      0.878171      2.204174
  C      -3.965288      0.203071      2.192566
  N      -4.032647     -1.145997      2.771170
  C      -2.793081     -1.908448      2.578309
  C      -1.756910     -1.469226      3.631420
  C      -0.322139     -1.865989      3.366975
  F      -0.141399     -3.274099      3.483368
  C      -8.550725     -1.112780      3.285358
  C      -8.431572     -2.573248      2.885390
  N      -7.229634     -3.174989      3.481677
  C      -7.207315     -4.626409      3.356898
  C      -7.954650     -5.390024      4.473894
  C      -7.389756     -5.151791      5.862629
  F      -7.921730     -6.099401      6.758759
  C       0.907010     -4.975569      7.645879
  C       0.018304     -5.381415      6.470865
  N      -1.055003     -4.410738      6.219686
  C      -2.451697     -4.721965      6.383971
  C      -2.730494     -5.501073      7.677190
  C      -4.209248     -5.733588      7.917613
  F      -4.372954     -6.384975      9.152190
  H      -5.248788      1.899455      1.811189
  H      -5.730630      0.931721      3.223642
  H      -6.046842      0.332075      1.575042
  H      -3.253193      0.802104      2.781420
  H      -3.569887      0.177914      1.156325
  H      -4.791911     -1.667283      2.319982
  H      -2.367961     -1.691478      1.572438
  H      -2.078249     -1.831047      4.620069
  H      -1.762387     -0.366938      3.682043
  H      -0.001750     -1.594829      2.351386
  H       0.360067     -1.406360      4.096428
  H      -7.668133     -0.543534      2.965985
  H      -8.645718     -1.009401      4.378527
  H      -9.443181     -0.662462      2.828273
  H      -8.349862     -2.670449      1.792260
  H      -9.354825     -3.109252      3.181192
  H      -7.178327     -2.888510      4.462875
  H      -7.728645     -4.854012      2.409713
  H      -9.018744     -5.105549      4.442855
  H      -7.907054     -6.471155      4.263732
  H      -6.294192     -5.268751      5.875302
  H      -7.646138     -4.155556      6.260802
  H       1.330591     -3.975012      7.485004
  H       1.736239     -5.686600      7.764936
  H       0.333762     -4.954505      8.583500
  H       0.633188     -5.474028      5.557680
  H      -0.397804     -6.383233      6.661018
  H      -0.899452     -3.875238      5.367429
  H      -2.987264     -3.762183      6.463505
  H      -2.214029     -6.472046      7.680097
  H      -2.316314     -4.910038      8.507814
  H      -4.769918     -4.786073      7.966165
  H      -4.656801     -6.378538      7.145378
  N      -4.736046     -2.961783      4.946111
  N      -5.128897     -2.048137      5.653995
  H      -4.882977     -1.125832      5.227815
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976871339220
  N      -3.054680     -3.359774      2.622187
  C      -2.408738     -4.117440      1.539558
  C      -2.180658     -5.554778      1.976222
  N      -3.404409     -6.077369      2.641307
  C      -4.471730     -6.436424      1.677902
  C      -5.792927     -6.387176      2.417852
  N      -5.830477     -5.154448      3.212460
  Mo     -4.152407     -4.364893      3.911004
  N      -3.077564     -5.405854      5.193476
  C      -2.446687     -6.666889      4.809190
  C      -3.117707     -7.205840      3.563487
  H      -2.528475     -7.410904      5.619363
  H      -1.368441     -6.509873      4.636629
  H      -4.077835     -7.665911      3.828485
  H      -2.498341     -7.968041      3.062140
  H      -6.620520     -6.393791      1.691485
  H      -5.931085     -7.278812      3.052960
  H      -4.474424     -5.680559      0.882470
  H      -4.277041     -7.423033      1.224980
  H      -1.429189     -3.681214      1.293970
  H      -3.019668     -4.067807      0.619357
  H      -1.370184     -5.570416      2.715427
  H      -1.894063     -6.198702      1.127951
  C      -5.335631      0.871843      2.210130
  C      -3.973841      0.197271      2.191388
  N      -4.036559     -1.152373      2.770858
  C      -2.796079     -1.913107      2.575171
  C      -1.758832     -1.466591      3.621405
  C      -0.326154     -1.857744      3.344420
  F      -0.140971     -3.265615      3.468586
  C      -8.535574     -1.101174      3.300340
  C      -8.417091     -2.559746      2.888758
  N      -7.213521     -3.170579      3.475812
  C      -7.202447     -4.620997      3.353014
  C      -7.958032     -5.378127      4.469238
  C      -7.390946     -5.143243      5.856700
  F      -7.925170     -6.088072      6.751907
  C       0.891777     -4.960036      7.666532
  C       0.015375     -5.365724      6.484864
  N      -1.061050     -4.400831      6.229045
  C      -2.453558     -4.726959      6.386435
  C      -2.729372     -5.512247      7.675825
  C      -4.208654     -5.754373      7.909263
  F      -4.374085     -6.412133      9.140644
  H      -5.263020      1.893204      1.815634
  H      -5.735493      0.926614      3.232085
  H      -6.056955      0.323437      1.585414
  H      -3.260519      0.797631      2.778501
  H      -3.582334      0.172977      1.152011
  H      -4.796926     -1.674665      2.323734
  H      -2.373769     -1.697745      1.566900
  H      -2.072374     -1.826774      4.614665
  H      -1.769548     -0.366029      3.670392
  H      -0.013817     -1.594053      2.320463
  H       0.359240     -1.388630      4.065703
  H      -7.654629     -0.528850      2.984831
  H      -8.629771     -1.008035      4.393626
  H      -9.426521     -0.644926      2.848394
  H      -8.336799     -2.646084      1.791639
  H      -9.342134     -3.097042      3.183581
  H      -7.147790     -2.885352      4.452901
  H      -7.722561     -4.844667      2.405177
  H      -9.019459     -5.085570      4.438141
  H      -7.918775     -6.458804      4.259108
  H      -6.295952     -5.263441      5.867327
  H      -7.641442     -4.147566      6.255169
  H       1.314992     -3.958845      7.507184
  H       1.720947     -5.671596      7.793947
  H       0.309675     -4.939829      8.600555
  H       0.634724     -5.451475      5.575661
  H      -0.394026     -6.368352      6.670872
  H      -0.907414     -3.873972      5.369537
  H      -2.996763     -3.775248      6.467480
  H      -2.207203     -6.478937      7.676380
  H      -2.320846     -4.922250      8.510417
  H      -4.775313     -4.811138      7.959611
  H      -4.650469     -6.396619      7.131535
  N      -4.731404     -2.974035      4.954703
  N      -5.124695     -2.055652      5.658920
  H      -4.871362     -1.134874      5.225592
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.974906930728
  N      -3.072895     -3.339415      2.619943
  C      -2.420368     -4.087633      1.534736
  C      -2.178593     -5.522635      1.971191
  N      -3.398211     -6.057558      2.640145
  C      -4.472442     -6.430536      1.682371
  C      -5.797799     -6.400459      2.430812
  N      -5.840898     -5.164351      3.223019
  Mo     -4.165537     -4.351467      3.916871
  N      -3.070520     -5.390867      5.198334
  C      -2.432555     -6.648048      4.813341
  C      -3.096937     -7.188533      3.564351
  H      -2.513684     -7.393622      5.623552
  H      -1.353814     -6.483883      4.646885
  H      -4.056393     -7.659163      3.827277
  H      -2.467858     -7.945248      3.063824
  H      -6.636190     -6.413653      1.703272
  H      -5.924873     -7.300223      3.073050
  H      -4.487728     -5.671009      0.881692
  H      -4.268450     -7.418777      1.233501
  H      -1.441978     -3.643181      1.286756
  H      -3.035916     -4.038912      0.615746
  H      -1.365095     -5.531376      2.710276
  H      -1.886864     -6.163250      1.122927
  C      -5.320164      0.898997      2.215209
  C      -3.963542      0.218140      2.199087
  N      -4.033163     -1.127124      2.785404
  C      -2.799725     -1.893811      2.584981
  C      -1.758699     -1.468346      3.641637
  C      -0.325995     -1.880526      3.386098
  F      -0.158868     -3.293082      3.496947
  C      -8.559660     -1.110396      3.223030
  C      -8.447417     -2.580533      2.847631
  N      -7.249836     -3.185702      3.484980
  C      -7.220051     -4.641011      3.366916
  C      -7.964900     -5.401270      4.489570
  C      -7.405316     -5.162366      5.881034
  F      -7.948238     -6.108517      6.781831
  C       0.962964     -5.037757      7.646012
  C       0.038971     -5.428332      6.464873
  N      -1.037643     -4.426663      6.227166
  C      -2.436834     -4.719553      6.388652
  C      -2.725387     -5.495250      7.679576
  C      -4.198503     -5.696996      7.937594
  F      -4.366368     -6.336403      9.180558
  H      -5.244214      1.925200      1.822999
  H      -5.723417      0.952728      3.240142
  H      -6.037315      0.351311      1.588895
  H      -3.249900      0.817762      2.777744
  H      -3.573956      0.182315      1.164338
  H      -4.799976     -1.647949      2.342831
  H      -2.377518     -1.674403      1.579266
  H      -2.085883     -1.828690      4.628990
  H      -1.753163     -0.362697      3.692882
  H       0.000681     -1.606989      2.375300
  H       0.358712     -1.434392      4.122308
  H      -7.659172     -0.549933      2.900536
  H      -8.669546     -0.990237      4.329190
  H      -9.450210     -0.660862      2.740229
  H      -8.347073     -2.692997      1.744442
  H      -9.387463     -3.106323      3.142167
  H      -7.228957     -2.898952      4.475184
  H      -7.738669     -4.875703      2.415934
  H      -9.029051     -5.116866      4.455471
  H      -7.914180     -6.482760      4.284907
  H      -6.310382     -5.288412      5.896330
  H      -7.662009     -4.161342      6.273242
  H       1.396198     -4.040973      7.495012
  H       1.792715     -5.764716      7.754940
  H       0.402069     -5.007672      8.587708
  H       0.644562     -5.531683      5.548705
  H      -0.393737     -6.430110      6.643814
  H      -0.878794     -3.869251      5.387145
  H      -2.960072     -3.752129      6.468072
  H      -2.229711     -6.479205      7.678300
  H      -2.296547     -4.910008      8.500698
  H      -4.738117     -4.730570      7.980660
  H      -4.658663     -6.344145      7.176388
  N      -4.759758     -2.953922      4.939283
  N      -5.210761     -2.024468      5.592933
  H      -4.980923     -1.108348      5.158344
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.975793605889
  N      -3.066891     -3.354788      2.612602
  C      -2.422712     -4.096655      1.518805
  C      -2.181016     -5.533101      1.949524
  N      -3.398044     -6.062482      2.625298
  C      -4.476024     -6.433143      1.670790
  C      -5.800102     -6.396868      2.422648
  N      -5.840231     -5.160705      3.212757
  Mo     -4.160389     -4.365708      3.908111
  N      -3.070887     -5.403066      5.187243
  C      -2.429153     -6.655793      4.798336
  C      -3.095861     -7.193231      3.550247
  H      -2.505332     -7.403728      5.605402
  H      -1.352187     -6.489891      4.627893
  H      -4.053801     -7.662342      3.815867
  H      -2.470031     -7.950457      3.048027
  H      -6.638917     -6.409596      1.697506
  H      -5.928139     -7.293543      3.066592
  H      -4.491417     -5.675192      0.869432
  H      -4.275146     -7.421398      1.222013
  H      -1.443810     -3.652864      1.266127
  H      -3.045065     -4.041592      0.603188
  H      -1.361903     -5.548000      2.682991
  H      -1.899004     -6.172238      1.096877
  C      -5.324490      0.869442      2.233177
  C      -3.962168      0.201912      2.215902
  N      -4.030026     -1.146058      2.794590
  C      -2.794959     -1.909253      2.588517
  C      -1.747832     -1.493727      3.644953
  C      -0.319240     -1.909042      3.377605
  F      -0.159659     -3.321543      3.467588
  C      -8.552136     -1.118207      3.269280
  C      -8.435905     -2.572638      2.886091
  N      -7.236801     -3.179832      3.476087
  C      -7.214437     -4.635706      3.360575
  C      -7.953024     -5.394330      4.485117
  C      -7.383559     -5.148391      5.869057
  F      -7.911444     -6.089329      6.767872
  C       0.890073     -4.956989      7.657364
  C       0.013727     -5.373135      6.485116
  N      -1.058818     -4.407972      6.218494
  C      -2.457245     -4.724048      6.377868
  C      -2.742756     -5.497814      7.673843
  C      -4.219484     -5.715685      7.919176
  F      -4.389380     -6.366593      9.154874
  H      -5.249272      1.891696      1.842589
  H      -5.728549      0.918066      3.256691
  H      -6.046361      0.319421      1.604413
  H      -3.247500      0.801613      2.799904
  H      -3.571095      0.176224      1.180295
  H      -4.795631     -1.666261      2.345612
  H      -2.375342     -1.683191      1.582903
  H      -2.068263     -1.860429      4.629759
  H      -1.737981     -0.390124      3.706134
  H      -0.000814     -1.625131      2.370562
  H       0.376152     -1.477011      4.114884
  H      -7.680876     -0.555636      2.941478
  H      -8.638790     -1.016025      4.352227
  H      -9.438156     -0.662351      2.816515
  H      -8.367030     -2.670411      1.805756
  H      -9.342792     -3.098766      3.194926
  H      -7.183119     -2.889006      4.456106
  H      -7.737777     -4.870740      2.414896
  H      -9.015787     -5.110758      4.457641
  H      -7.904370     -6.477509      4.281084
  H      -6.294172     -5.268398      5.876815
  H      -7.635396     -4.149859      6.263621
  H       1.313707     -3.956596      7.486478
  H       1.717533     -5.663498      7.792736
  H       0.307798     -4.929987      8.586936
  H       0.634844     -5.471036      5.576196
  H      -0.401558     -6.375796      6.687073
  H      -0.896892     -3.886206      5.367585
  H      -2.997908     -3.763650      6.447518
  H      -2.235503     -6.475265      7.678613
  H      -2.326176     -4.908357      8.499706
  H      -4.766900     -4.760466      7.966562
  H      -4.672691     -6.357049      7.151971
  N      -4.702502     -2.953079      4.924028
  N      -5.091403     -2.002569      5.593884
  H      -4.861973     -1.084242      5.162466
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.974419965824
  N      -3.052802     -3.369283      2.635045
  C      -2.407956     -4.130376      1.552189
  C      -2.183424     -5.567930      1.980289
  N      -3.403496     -6.082675      2.642682
  C      -4.464238     -6.432761      1.679849
  C      -5.779521     -6.367008      2.410568
  N      -5.820670     -5.147393      3.220539
  Mo     -4.148477     -4.374715      3.926366
  N      -3.074097     -5.416005      5.199281
  C      -2.448364     -6.677966      4.803194
  C      -3.123090     -7.210552      3.557301
  H      -2.530312     -7.423911      5.609147
  H      -1.371287     -6.524134      4.625911
  H      -4.081224     -7.663966      3.821971
  H      -2.510917     -7.972827      3.050850
  H      -6.585221     -6.354989      1.685339
  H      -5.933424     -7.251250      3.021951
  H      -4.455277     -5.683332      0.893545
  H      -4.276949     -7.416285      1.223015
  H      -1.431695     -3.696398      1.309230
  H      -3.016203     -4.080154      0.633572
  H      -1.376101     -5.590865      2.716497
  H      -1.901658     -6.209913      1.127821
  C      -5.345776      0.866292      2.205277
  C      -3.985482      0.181627      2.178250
  N      -4.037627     -1.166169      2.770735
  C      -2.797454     -1.924734      2.573509
  C      -1.765752     -1.458290      3.604299
  C      -0.332895     -1.839189      3.320573
  F      -0.136983     -3.243835      3.459421
  C      -8.527546     -1.101356      3.335694
  C      -8.385065     -2.560533      2.897723
  N      -7.191507     -3.166353      3.497626
  C      -7.192461     -4.609478      3.354597
  C      -7.966619     -5.371322      4.456755
  C      -7.409333     -5.146046      5.850222
  F      -7.961081     -6.086862      6.736210
  C       0.877184     -4.945886      7.665852
  C       0.011344     -5.360009      6.500113
  N      -1.054904     -4.406148      6.244764
  C      -2.443296     -4.736664      6.391853
  C      -2.725839     -5.515828      7.680095
  C      -4.216498     -5.752249      7.893763
  F      -4.395549     -6.404626      9.124582
  H      -5.278995      1.885373      1.800843
  H      -5.731756      0.934869      3.226330
  H      -6.073587      0.316850      1.594830
  H      -3.266602      0.787549      2.758359
  H      -3.603205      0.148732      1.129750
  H      -4.800235     -1.691032      2.341072
  H      -2.378747     -1.715194      1.562762
  H      -2.077211     -1.805564      4.607285
  H      -1.785899     -0.361426      3.636866
  H      -0.021484     -1.583525      2.287975
  H       0.345184     -1.357536      4.033843
  H      -7.646291     -0.505644      3.051323
  H      -8.644276     -1.018673      4.428841
  H      -9.411981     -0.656929      2.875582
  H      -8.277576     -2.633557      1.790902
  H      -9.321249     -3.117668      3.162065
  H      -7.143511     -2.899895      4.477395
  H      -7.705328     -4.816375      2.403165
  H      -9.026727     -5.072726      4.417964
  H      -7.932920     -6.448886      4.241087
  H      -6.314032     -5.277032      5.869848
  H      -7.650682     -4.154065      6.248708
  H       1.304691     -3.951037      7.488471
  H       1.699982     -5.654921      7.799047
  H       0.289529     -4.915315      8.601054
  H       0.624865     -5.450801      5.587969
  H      -0.392096     -6.348857      6.699979
  H      -0.892977     -3.878027      5.385023
  H      -2.983946     -3.789476      6.467137
  H      -2.207548     -6.480656      7.684736
  H      -2.318388     -4.925525      8.520701
  H      -4.784664     -4.811598      7.935454
  H      -4.652300     -6.394618      7.107980
  N      -4.711632     -2.976765      4.974710
  N      -5.103681     -2.066351      5.681452
  H      -4.823355     -1.139044      5.249408
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976991306942
  N      -3.062189     -3.358752      2.624905
  C      -2.415952     -4.108736      1.537497
  C      -2.182241     -5.546264      1.966623
  N      -3.401295     -6.070298      2.634835
  C      -4.473228     -6.435040      1.677083
  C      -5.794291     -6.391624      2.422254
  N      -5.833028     -5.156982      3.213973
  Mo     -4.157857     -4.367559      3.916363
  N      -3.075208     -5.406781      5.193756
  C      -2.438299     -6.661552      4.802360
  C      -3.109815     -7.198992      3.556015
  H      -2.514274     -7.410051      5.610613
  H      -1.361169     -6.496714      4.628392
  H      -4.069055     -7.662151      3.821666
  H      -2.489404     -7.959077      3.053259
  H      -6.628637     -6.403384      1.695374
  H      -5.926590     -7.286165      3.063563
  H      -4.482256     -5.680509      0.877174
  H      -4.277425     -7.423272      1.227840
  H      -1.438121     -3.668192      1.291730
  H      -3.029808     -4.055939      0.619010
  H      -1.367771     -5.564637      2.702238
  H      -1.899224     -6.186777      1.114162
  C      -5.333539      0.877463      2.204125
  C      -3.972214      0.200536      2.187051
  N      -4.035103     -1.145552      2.777290
  C      -2.798323     -1.912687      2.580409
  C      -1.758105     -1.468085      3.624551
  C      -0.326521     -1.865504      3.351644
  F      -0.145760     -3.272787      3.481048
  C      -8.540246     -1.104011      3.292566
  C      -8.419991     -2.565775      2.889875
  N      -7.217437     -3.173822      3.479886
  C      -7.205962     -4.624566      3.354630
  C      -7.962271     -5.383428      4.469160
  C      -7.400750     -5.148626      5.859469
  F      -7.943087     -6.091553      6.756027
  C       0.907051     -4.966477      7.674568
  C       0.018371     -5.376220      6.494372
  N      -1.057937     -4.407906      6.234227
  C      -2.451755     -4.731491      6.386836
  C      -2.729803     -5.515888      7.674138
  C      -4.210846     -5.744135      7.910143
  F      -4.380203     -6.397332      9.142687
  H      -5.261712      1.897432      1.804109
  H      -5.732954      0.937713      3.227239
  H      -6.055075      0.326088      1.584562
  H      -3.256808      0.804159      2.766914
  H      -3.583560      0.166432      1.146775
  H      -4.802387     -1.667248      2.339475
  H      -2.376822     -1.698080      1.572058
  H      -2.075075     -1.820290      4.619773
  H      -1.763179     -0.367014      3.667646
  H      -0.009127     -1.605207      2.327590
  H       0.356764     -1.398252      4.073632
  H      -7.658582     -0.532468      2.974520
  H      -8.636184     -1.004822      4.384902
  H      -9.431322     -0.649560      2.834677
  H      -8.341282     -2.656705      1.794684
  H      -9.343984     -3.103291      3.188741
  H      -7.160528     -2.891868      4.459828
  H      -7.725090     -4.847811      2.405865
  H      -9.024551     -5.092136      4.435276
  H      -7.920372     -6.463834      4.259574
  H      -6.304016     -5.273683      5.874975
  H      -7.651278     -4.151094      6.255114
  H       1.334665     -3.966148      7.512763
  H       1.736239     -5.681644      7.802885
  H       0.328805     -4.939266      8.607454
  H       0.635155     -5.470091      5.585835
  H      -0.397326     -6.378618      6.684207
  H      -0.898951     -3.877515      5.375850
  H      -2.992533     -3.778602      6.466802
  H      -2.216715     -6.487445      7.672018
  H      -2.313874     -4.930285      8.507502
  H      -4.768686     -4.795040      7.958154
  H      -4.658994     -6.384691      7.135518
  N      -4.723934     -2.960354      4.950285
  N      -5.114924     -2.040729      5.648261
  H      -4.858402     -1.118432      5.217132
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976523953885
  N      -3.068961     -3.356188      2.626228
  C      -2.428301     -4.097480      1.528550
  C      -2.186714     -5.534779      1.951399
  N      -3.399999     -6.066276      2.628931
  C      -4.476277     -6.439420      1.677101
  C      -5.795537     -6.399027      2.425604
  N      -5.839830     -5.166954      3.220732
  Mo     -4.162473     -4.371295      3.917498
  N      -3.066395     -5.403688      5.190112
  C      -2.421822     -6.654796      4.796619
  C      -3.092333     -7.195782      3.551408
  H      -2.490000     -7.403211      5.604246
  H      -1.346943     -6.482244      4.619672
  H      -4.047116     -7.667769      3.820942
  H      -2.466449     -7.950571      3.046057
  H      -6.623787     -6.406715      1.702520
  H      -5.927409     -7.291566      3.058303
  H      -4.491368     -5.685099      0.878630
  H      -4.275914     -7.426629      1.227136
  H      -1.452179     -3.653719      1.275598
  H      -3.051309     -4.040651      0.615812
  H      -1.366430     -5.551930      2.681356
  H      -1.908091     -6.171299      1.095578
  C      -5.314039      0.873440      2.222413
  C      -3.955993      0.198034      2.212671
  N      -4.029664     -1.147996      2.797520
  C      -2.797326     -1.911575      2.595809
  C      -1.754099     -1.491101      3.650641
  C      -0.324541     -1.904033      3.385386
  F      -0.162499     -3.317114      3.481712
  C      -8.562945     -1.119759      3.289477
  C      -8.427754     -2.570299      2.862591
  N      -7.230731     -3.179942      3.474280
  C      -7.213697     -4.636003      3.357729
  C      -7.968007     -5.388258      4.477298
  C      -7.404436     -5.152052      5.864177
  F      -7.948212     -6.089014      6.753907
  C       0.906993     -4.959887      7.637803
  C       0.022305     -5.382229      6.479081
  N      -1.046005     -4.407756      6.224936
  C      -2.444547     -4.721240      6.380786
  C      -2.736131     -5.493935      7.676676
  C      -4.213945     -5.703470      7.924085
  F      -4.388059     -6.342850      9.165685
  H      -5.234629      1.894327      1.826294
  H      -5.720167      0.930297      3.243585
  H      -6.033969      0.323162      1.595041
  H      -3.241800      0.798340      2.796754
  H      -3.562187      0.165311      1.177994
  H      -4.793131     -1.669201      2.351117
  H      -2.377339     -1.689222      1.590440
  H      -2.076140     -1.855994      4.636712
  H      -1.747312     -0.387456      3.708241
  H      -0.002803     -1.622740      2.376297
  H       0.366136     -1.466845      4.122395
  H      -7.673020     -0.534575      3.002288
  H      -8.686439     -1.039307      4.388017
  H      -9.446499     -0.668723      2.818006
  H      -8.325074     -2.645816      1.762998
  H      -9.356726     -3.115980      3.135717
  H      -7.188982     -2.888541      4.454968
  H      -7.729382     -4.867964      2.406781
  H      -9.026994     -5.094763      4.444792
  H      -7.929325     -6.469953      4.272174
  H      -6.316151     -5.283292      5.880382
  H      -7.645941     -4.154822      6.259098
  H       1.338784     -3.968119      7.450148
  H       1.728985     -5.672922      7.770068
  H       0.325998     -4.912580      8.576321
  H       0.635503     -5.492803      5.563130
  H      -0.397843     -6.375798      6.689205
  H      -0.884878     -3.878587      5.375468
  H      -2.981011     -3.758366      6.449203
  H      -2.235062     -6.475322      7.682500
  H      -2.314821     -4.905017      8.501249
  H      -4.757201     -4.743757      7.963619
  H      -4.668897     -6.351168      7.161713
  N      -4.717833     -2.963494      4.938080
  N      -5.122195     -2.013954      5.600154
  H      -4.880849     -1.097925      5.172343
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977124406621
  N      -3.069758     -3.357920      2.629323
  C      -2.427127     -4.102991      1.535722
  C      -2.185713     -5.540577      1.960830
  N      -3.399463     -6.070131      2.634864
  C      -4.471869     -6.440224      1.681260
  C      -5.790940     -6.397346      2.427006
  N      -5.835306     -5.166194      3.222855
  Mo     -4.160564     -4.372451      3.922326
  N      -3.066992     -5.405784      5.194210
  C      -2.424759     -6.657942      4.799773
  C      -3.097248     -7.198149      3.555781
  H      -2.493680     -7.406517      5.606871
  H      -1.349727     -6.487374      4.621746
  H      -4.052540     -7.665868      3.825411
  H      -2.474938     -7.955252      3.050409
  H      -6.617652     -6.404642      1.703164
  H      -5.924437     -7.289560      3.058718
  H      -4.483833     -5.687429      0.883591
  H      -4.272776     -7.427423      1.231179
  H      -1.451825     -3.658293      1.284744
  H      -3.047453     -4.049799      0.621241
  H      -1.367133     -5.557389      2.691695
  H      -1.905583     -6.178576      1.105904
  C      -5.332362      0.878029      2.219754
  C      -3.973173      0.198473      2.200709
  N      -4.038939     -1.147994      2.790169
  C      -2.804585     -1.912930      2.589086
  C      -1.762631     -1.477641      3.634893
  C      -0.332253     -1.879541      3.359972
  F      -0.157996     -3.289347      3.474596
  C      -8.541933     -1.112113      3.281752
  C      -8.412153     -2.566671      2.871344
  N      -7.217187     -3.178956      3.475918
  C      -7.208165     -4.631411      3.355154
  C      -7.971208     -5.383988      4.469268
  C      -7.413885     -5.146506      5.861182
  F      -7.969260     -6.079630      6.760372
  C       0.916742     -4.976334      7.657933
  C       0.022960     -5.383945      6.487601
  N      -1.046923     -4.407897      6.235730
  C      -2.442656     -4.725668      6.385776
  C      -2.731605     -5.500876      7.677931
  C      -4.212612     -5.720627      7.911296
  F      -4.389140     -6.360742      9.152283
  H      -5.259164      1.900019      1.821188
  H      -5.729058      0.937326      3.243534
  H      -6.056155      0.328465      1.599388
  H      -3.255335      0.800442      2.780678
  H      -3.586236      0.164813      1.160008
  H      -4.806350     -1.669385      2.352872
  H      -2.385040     -1.694381      1.581286
  H      -2.078980     -1.836114      4.627698
  H      -1.764411     -0.375970      3.684879
  H      -0.016303     -1.610298      2.340800
  H       0.356033     -1.423770      4.086278
  H      -7.659738     -0.536662      2.983043
  H      -8.656071     -1.024249      4.371412
  H      -9.423653     -0.655120      2.813144
  H      -8.318925     -2.647220      1.778942
  H      -9.334431     -3.106020      3.154127
  H      -7.171238     -2.893946      4.456654
  H      -7.722021     -4.856339      2.403174
  H      -9.031712     -5.087984      4.430247
  H      -7.932894     -6.465956      4.263970
  H      -6.320587     -5.281895      5.881654
  H      -7.656864     -4.142971      6.249929
  H       1.351438     -3.981491      7.487781
  H       1.739569     -5.695629      7.785123
  H       0.340087     -4.940232      8.593286
  H       0.633913     -5.486169      5.574184
  H      -0.397950     -6.379963      6.684252
  H      -0.884775     -3.876986      5.382419
  H      -2.979670     -3.768200      6.457623
  H      -2.223342     -6.475416      7.683370
  H      -2.317262     -4.911577      8.509177
  H      -4.767023     -4.767004      7.948061
  H      -4.658167     -6.369090      7.140062
  N      -4.719648     -2.964855      4.951379
  N      -5.118041     -2.029809      5.631421
  H      -4.857891     -1.109911      5.203603
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.976709940990
  N      -3.063752     -3.360948      2.620700
  C      -2.424311     -4.108010      1.526902
  C      -2.187211     -5.545668      1.952689
  N      -3.401339     -6.070963      2.629052
  C      -4.479073     -6.443201      1.677967
  C      -5.797591     -6.405048      2.433519
  N      -5.834066     -5.160481      3.211869
  Mo     -4.157924     -4.370906      3.912809
  N      -3.071153     -5.405112      5.187646
  C      -2.427825     -6.655851      4.794427
  C      -3.102342     -7.197415      3.551445
  H      -2.495649     -7.405169      5.602694
  H      -1.352620     -6.483512      4.615349
  H      -4.058958     -7.663655      3.821998
  H      -2.481479     -7.956245      3.047449
  H      -6.643653     -6.432573      1.710574
  H      -5.917177     -7.297268      3.090720
  H      -4.497652     -5.691036      0.872775
  H      -4.282311     -7.432931      1.232450
  H      -1.448103     -3.666335      1.275910
  H      -3.043986     -4.053931      0.611669
  H      -1.367180     -5.564345      2.682859
  H      -1.910439     -6.185281      1.097499
  C      -5.325402      0.880056      2.203074
  C      -3.964261      0.203908      2.192235
  N      -4.029419     -1.140158      2.783813
  C      -2.795176     -1.914280      2.581224
  C      -1.746211     -1.477152      3.623632
  C      -0.316695     -1.878282      3.341717
  F      -0.139193     -3.286094      3.463857
  C      -8.546435     -1.113235      3.327113
  C      -8.414064     -2.568851      2.892832
  N      -7.210167     -3.173785      3.476190
  C      -7.204023     -4.623327      3.348940
  C      -7.965070     -5.379297      4.461165
  C      -7.402982     -5.146320      5.849866
  F      -7.945718     -6.087017      6.739231
  C       0.883564     -4.946660      7.685490
  C       0.011442     -5.360685      6.505997
  N      -1.061624     -4.399081      6.237537
  C      -2.454307     -4.729598      6.383905
  C      -2.733364     -5.518078      7.667804
  C      -4.217649     -5.741732      7.904950
  F      -4.393354     -6.401065      9.131249
  H      -5.249098      1.896179      1.800631
  H      -5.729574      0.943424      3.222933
  H      -6.046431      0.328088      1.581540
  H      -3.250031      0.807932      2.772525
  H      -3.571983      0.167576      1.153309
  H      -4.799771     -1.659609      2.348457
  H      -2.376584     -1.698810      1.571855
  H      -2.057630     -1.832407      4.618088
  H      -1.748014     -0.376100      3.672502
  H      -0.004939     -1.615310      2.317976
  H       0.372955     -1.415812      4.061924
  H      -7.663464     -0.524612      3.029184
  H      -8.652560     -1.030808      4.422393
  H      -9.437514     -0.663677      2.871883
  H      -8.329749     -2.643511      1.793776
  H      -9.338887     -3.122129      3.176365
  H      -7.150560     -2.892932      4.456307
  H      -7.721999     -4.844023      2.400306
  H      -9.025629     -5.084879      4.427354
  H      -7.927262     -6.459034      4.250534
  H      -6.308922     -5.272877      5.866970
  H      -7.648855     -4.152553      6.247475
  H       1.311192     -3.947977      7.515054
  H       1.709241     -5.658982      7.827052
  H       0.296614     -4.916426      8.613549
  H       0.632139     -5.453277      5.601171
  H      -0.400473     -6.360914      6.702319
  H      -0.898874     -3.874903      5.375399
  H      -2.998739     -3.780873      6.463556
  H      -2.224631     -6.492577      7.662758
  H      -2.313099     -4.936407      8.500647
  H      -4.767779     -4.791113      7.956426
  H      -4.672044     -6.374643      7.132617
  N      -4.717854     -2.961561      4.947546
  N      -5.098735     -2.043996      5.651219
  H      -4.832725     -1.121546      5.221594
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977219001252
  N      -3.068129     -3.359711      2.626453
  C      -2.427390     -4.104883      1.532057
  C      -2.187585     -5.542625      1.955799
  N      -3.400465     -6.070790      2.632112
  C      -4.475321     -6.442384      1.680476
  C      -5.793595     -6.400133      2.429411
  N      -5.835185     -5.164601      3.219002
  Mo     -4.159873     -4.372668      3.919198
  N      -3.067422     -5.405283      5.191745
  C      -2.423211     -6.655778      4.796784
  C      -3.097681     -7.197661      3.553885
  H      -2.489374     -7.404990      5.604481
  H      -1.348621     -6.482192      4.616853
  H      -4.053000     -7.665464      3.825155
  H      -2.475901     -7.955225      3.048705
  H      -6.625779     -6.413778      1.705880
  H      -5.923211     -7.291572      3.069120
  H      -4.489657     -5.690795      0.879782
  H      -4.277522     -7.430661      1.232485
  H      -1.452256     -3.661282      1.281312
  H      -3.047458     -4.050599      0.617886
  H      -1.367605     -5.561000      2.685024
  H      -1.910222     -6.180708      1.100019
  C      -5.330263      0.877072      2.214903
  C      -3.970485      0.198932      2.197748
  N      -4.035833     -1.146068      2.789150
  C      -2.801854     -1.914036      2.586988
  C      -1.757817     -1.478756      3.631358
  C      -0.327778     -1.879998      3.353913
  F      -0.151849     -3.289242      3.470868
  C      -8.543083     -1.110691      3.298138
  C      -8.412297     -2.564878      2.877959
  N      -7.213398     -3.176562      3.474684
  C      -7.206562     -4.628205      3.352549
  C      -7.969747     -5.380910      4.465980
  C      -7.410907     -5.146102      5.856570
  F      -7.961935     -6.082096      6.750140
  C       0.907269     -4.962846      7.668714
  C       0.020058     -5.376335      6.496723
  N      -1.051783     -4.404469      6.237829
  C      -2.447359     -4.726989      6.386153
  C      -2.733251     -5.508216      7.675252
  C      -4.214070     -5.730713      7.908977
  F      -4.388838     -6.376095      9.145591
  H      -5.256878      1.896780      1.814135
  H      -5.728881      0.938493      3.238045
  H      -6.052917      0.325829      1.595511
  H      -3.253503      0.801961      2.776145
  H      -3.582963      0.162955      1.157857
  H      -4.804876     -1.667079      2.353683
  H      -2.383145     -1.695859      1.578676
  H      -2.072164     -1.836799      4.624967
  H      -1.759951     -0.377229      3.680889
  H      -0.013339     -1.612027      2.333145
  H       0.360336     -1.422369      4.078148
  H      -7.659251     -0.531183      3.000811
  H      -8.656324     -1.026586      4.390735
  H      -9.427971     -0.654484      2.833012
  H      -8.321853     -2.641516      1.782004
  H      -9.336305     -3.108764      3.160875
  H      -7.161433     -2.892459      4.454897
  H      -7.721612     -4.851810      2.401487
  H      -9.029686     -5.084634      4.428909
  H      -7.932720     -6.461848      4.258672
  H      -6.317818     -5.278849      5.876704
  H      -7.654028     -4.147187      6.249343
  H       1.339173     -3.967588      7.496208
  H       1.730986     -5.679024      7.801449
  H       0.327814     -4.925088      8.602489
  H       0.635431     -5.478641      5.585841
  H      -0.399076     -6.374317      6.695743
  H      -0.889271     -3.877385      5.380951
  H      -2.988035     -3.771736      6.460918
  H      -2.223690     -6.482054      7.676612
  H      -2.318293     -4.922374      8.508263
  H      -4.768542     -4.778771      7.949975
  H      -4.661164     -6.375375      7.136578
  N      -4.718330     -2.963697      4.948745
  N      -5.109370     -2.032208      5.635276
  H      -4.850277     -1.112786      5.206478
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977209985432
  N      -3.073174     -3.357983      2.626500
  C      -2.435369     -4.101065      1.528349
  C      -2.189157     -5.538762      1.952195
  N      -3.398696     -6.070814      2.632818
  C      -4.474667     -6.447506      1.684208
  C      -5.791623     -6.408247      2.436303
  N      -5.835463     -5.170630      3.223245
  Mo     -4.160631     -4.374023      3.921468
  N      -3.061886     -5.403322      5.191222
  C      -2.414485     -6.652356      4.795241
  C      -3.089352     -7.196758      3.554366
  H      -2.476487     -7.401344      5.602792
  H      -1.341119     -6.475408      4.613053
  H      -4.042315     -7.667698      3.828048
  H      -2.465999     -7.952457      3.048042
  H      -6.624757     -6.425460      1.715047
  H      -5.917128     -7.298607      3.077388
  H      -4.493529     -5.696660      0.882905
  H      -4.274178     -7.435832      1.236904
  H      -1.461848     -3.653904      1.271972
  H      -3.061379     -4.048611      0.616731
  H      -1.365932     -5.554084      2.678740
  H      -1.913075     -6.176383      1.095692
  C      -5.331294      0.879735      2.226028
  C      -3.972231      0.200600      2.207503
  N      -4.038635     -1.145089      2.797347
  C      -2.806021     -1.912747      2.590247
  C      -1.757989     -1.482472      3.633540
  C      -0.329772     -1.888222      3.351948
  F      -0.159236     -3.298590      3.463574
  C      -8.543076     -1.114230      3.290977
  C      -8.407911     -2.566008      2.865222
  N      -7.213397     -3.179351      3.469695
  C      -7.207015     -4.632731      3.350967
  C      -7.974184     -5.381293      4.464698
  C      -7.419406     -5.141425      5.857369
  F      -7.980181     -6.069760      6.758653
  C       0.911578     -4.971635      7.666661
  C       0.022632     -5.377868      6.494781
  N      -1.045925     -4.403551      6.240597
  C      -2.441046     -4.724542      6.385501
  C      -2.732355     -5.504058      7.674341
  C      -4.215989     -5.718170      7.908386
  F      -4.398749     -6.362212      9.145526
  H      -5.256023      1.900152      1.826747
  H      -5.728993      0.939976      3.249058
  H      -6.056256      0.330289      1.605149
  H      -3.253393      0.802545      2.786620
  H      -3.585350      0.165922      1.166838
  H      -4.808106     -1.665481      2.362605
  H      -2.390170     -1.692172      1.581233
  H      -2.070197     -1.841901      4.626604
  H      -1.756668     -0.380813      3.686139
  H      -0.017935     -1.618834      2.332026
  H       0.363610     -1.435321      4.075956
  H      -7.657420     -0.531646      3.004773
  H      -8.666024     -1.035299      4.382420
  H      -9.423488     -0.657631      2.820578
  H      -8.309160     -2.638046      1.770390
  H      -9.332958     -3.111950      3.138473
  H      -7.167212     -2.892972      4.449510
  H      -7.719130     -4.858667      2.397851
  H      -9.033954     -5.083073      4.422890
  H      -7.937340     -6.463875      4.261592
  H      -6.326769     -5.280946      5.880213
  H      -7.660195     -4.135215      6.242749
  H       1.350032     -3.977328      7.494360
  H       1.731973     -5.693712      7.800106
  H       0.330995     -4.932424      8.599756
  H       0.633573     -5.477891      5.583521
  H      -0.396029     -6.372475      6.690813
  H      -0.881136     -3.874362      5.386054
  H      -2.979084     -3.768738      6.458310
  H      -2.228721     -6.481990      7.677065
  H      -2.314317     -4.918776      8.505736
  H      -4.763719     -4.762161      7.946855
  H      -4.666214     -6.360986      7.138630
  N      -4.719208     -2.966240      4.951011
  N      -5.113477     -2.031886      5.632927
  H      -4.847251     -1.112238      5.205636
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977263372913
  N      -3.074365     -3.358117      2.626619
  C      -2.436815     -4.101060      1.528484
  C      -2.190532     -5.538671      1.950973
  N      -3.398937     -6.070840      2.632575
  C      -4.475528     -6.448689      1.685210
  C      -5.792116     -6.409213      2.438122
  N      -5.835736     -5.171002      3.223829
  Mo     -4.161220     -4.374096      3.921840
  N      -3.061128     -5.402496      5.191053
  C      -2.412659     -6.650703      4.794403
  C      -3.088298     -7.195961      3.554323
  H      -2.473137     -7.399780      5.601987
  H      -1.339765     -6.472213      4.611169
  H      -4.040794     -7.667070      3.829142
  H      -2.465292     -7.951727      3.047805
  H      -6.625921     -6.427473      1.717201
  H      -5.916912     -7.299121      3.080390
  H      -4.495270     -5.698969      0.882823
  H      -4.275208     -7.437457      1.238940
  H      -1.463885     -3.653898      1.272656
  H      -3.062296     -4.048357      0.617210
  H      -1.366729     -5.554628      2.676319
  H      -1.915531     -6.175927      1.093848
  C      -5.332065      0.880459      2.226560
  C      -3.973201      0.200663      2.206044
  N      -4.038764     -1.144339      2.797450
  C      -2.806692     -1.912914      2.590044
  C      -1.758562     -1.482481      3.632535
  C      -0.330593     -1.888322      3.350926
  F      -0.159833     -3.298473      3.464788
  C      -8.539807     -1.113040      3.291049
  C      -8.404384     -2.564807      2.865729
  N      -7.210492     -3.178950      3.470469
  C      -7.206547     -4.631484      3.350934
  C      -7.975832     -5.379614      4.463465
  C      -7.421295     -5.143601      5.855790
  F      -7.982444     -6.073738      6.751112
  C       0.914186     -4.969686      7.667252
  C       0.023471     -5.379996      6.497961
  N      -1.045343     -4.404137      6.243154
  C      -2.441162     -4.724390      6.386659
  C      -2.733194     -5.504293      7.675135
  C      -4.216041     -5.720280      7.906156
  F      -4.398280     -6.362058      9.144367
  H      -5.258299      1.900757      1.826492
  H      -5.728051      0.941604      3.250443
  H      -6.057000      0.330613      1.607881
  H      -3.253857      0.802913      2.783097
  H      -3.588270      0.164463      1.164893
  H      -4.809579     -1.664546      2.364847
  H      -2.390946     -1.692457      1.581043
  H      -2.070719     -1.841220      4.626150
  H      -1.757127     -0.380957      3.684194
  H      -0.018582     -1.620080      2.330305
  H       0.362209     -1.434451      4.074156
  H      -7.654231     -0.530996      3.005476
  H      -8.664172     -1.034122      4.382177
  H      -9.419543     -0.655635      2.819449
  H      -8.305335     -2.636369      1.771198
  H      -9.329103     -3.110654      3.138611
  H      -7.165502     -2.894014      4.451417
  H      -7.718216     -4.855729      2.397802
  H      -9.034685     -5.080039      4.422151
  H      -7.941151     -6.461215      4.258795
  H      -6.329250     -5.283186      5.880337
  H      -7.660464     -4.141050      6.243950
  H       1.352007     -3.977077      7.491994
  H       1.734143     -5.690520      7.800627
  H       0.335153     -4.926455      8.601677
  H       0.635327     -5.485115      5.585459
  H      -0.398070     -6.374935      6.697981
  H      -0.879660     -3.874563      5.388246
  H      -2.979444     -3.768514      6.459811
  H      -2.227958     -6.480663      7.677806
  H      -2.317472     -4.919271      8.508432
  H      -4.766204     -4.765276      7.942781
  H      -4.663551     -6.365173      7.134725
  N      -4.720446     -2.965936      4.951503
  N      -5.116311     -2.031966      5.633023
  H      -4.848861     -1.112912      5.204558
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977296687623
  N      -3.073785     -3.360130      2.625158
  C      -2.437947     -4.102861      1.526305
  C      -2.193077     -5.540471      1.946186
  N      -3.399878     -6.070980      2.630111
  C      -4.477136     -6.449773      1.684451
  C      -5.792864     -6.407574      2.437271
  N      -5.835447     -5.169014      3.221253
  Mo     -4.160954     -4.374262      3.920679
  N      -3.060553     -5.401496      5.189518
  C      -2.409562     -6.647641      4.790894
  C      -3.087709     -7.194723      3.552367
  H      -2.466152     -7.397426      5.598743
  H      -1.337487     -6.465421      4.604785
  H      -4.039664     -7.665821      3.829696
  H      -2.465679     -7.950917      3.045464
  H      -6.626226     -6.425894      1.716149
  H      -5.918847     -7.296179      3.080482
  H      -4.496638     -5.702607      0.880179
  H      -4.278235     -7.439497      1.240279
  H      -1.465671     -3.656631      1.271063
  H      -3.062884     -4.048728      0.615791
  H      -1.367864     -5.558750      2.668988
  H      -1.921586     -6.177392      1.087721
  C      -5.332251      0.879633      2.225370
  C      -3.973562      0.199270      2.202526
  N      -4.037494     -1.144896      2.797281
  C      -2.805978     -1.914802      2.588138
  C      -1.756527     -1.483595      3.628145
  C      -0.329326     -1.890728      3.346416
  F      -0.158076     -3.299998      3.467557
  C      -8.541559     -1.113034      3.302150
  C      -8.404917     -2.564000      2.871583
  N      -7.207423     -3.177353      3.469220
  C      -7.205295     -4.629208      3.348655
  C      -7.974909     -5.377157      4.460126
  C      -7.421418     -5.140091      5.852701
  F      -7.981314     -6.069858      6.746622
  C       0.911927     -4.960508      7.678854
  C       0.023676     -5.375568      6.507397
  N      -1.047797     -4.402782      6.246314
  C      -2.444421     -4.726042      6.388169
  C      -2.735405     -5.511365      7.674017
  C      -4.217285     -5.729320      7.903046
  F      -4.398096     -6.371677      9.140454
  H      -5.259909      1.898881      1.822268
  H      -5.725516      0.943595      3.250440
  H      -6.058729      0.328179      1.610242
  H      -3.252376      0.802571      2.775689
  H      -3.592073      0.159940      1.160463
  H      -4.811008     -1.665514      2.368157
  H      -2.391748     -1.694526      1.578559
  H      -2.068245     -1.839276      4.623495
  H      -1.753917     -0.382128      3.676355
  H      -0.017380     -1.626878      2.323648
  H       0.362525     -1.433590      4.066701
  H      -7.656866     -0.529534      3.016601
  H      -8.664731     -1.035976      4.393878
  H      -9.423247     -0.655754      2.833213
  H      -8.309428     -2.633187      1.775214
  H      -9.328832     -3.112150      3.146061
  H      -7.157403     -2.892737      4.449464
  H      -7.717366     -4.852576      2.395974
  H      -9.033943     -5.078225      4.418104
  H      -7.939532     -6.458695      4.255350
  H      -6.329550     -5.279634      5.878517
  H      -7.660943     -4.138418      6.241333
  H       1.348677     -3.967680      7.502506
  H       1.732534     -5.679896      7.818187
  H       0.331715     -4.915103      8.610236
  H       0.638378     -5.481184      5.597669
  H      -0.396901     -6.372780      6.708868
  H      -0.881290     -3.877377      5.389428
  H      -2.985754     -3.770789      6.464115
  H      -2.228477     -6.486367      7.673388
  H      -2.321304     -4.930051      8.510514
  H      -4.769198     -4.775741      7.940039
  H      -4.663383     -6.373759      7.129755
  N      -4.716304     -2.963826      4.948872
  N      -5.103098     -2.028864      5.632777
  H      -4.840253     -1.111378      5.203632
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977366787174
  N      -3.083397     -3.359599      2.624591
  C      -2.454759     -4.098949      1.519200
  C      -2.201051     -5.536612      1.934627
  N      -3.399457     -6.072626      2.629287
  C      -4.480924     -6.461421      1.692238
  C      -5.792983     -6.421169      2.452252
  N      -5.836221     -5.177505      3.227395
  Mo     -4.162525     -4.377376      3.924226
  N      -3.050873     -5.398412      5.187631
  C      -2.390079     -6.637855      4.784264
  C      -3.073155     -7.192219      3.551801
  H      -2.432819     -7.388327      5.592628
  H      -1.321476     -6.443216      4.589864
  H      -4.020282     -7.669231      3.837275
  H      -2.449593     -7.945539      3.042296
  H      -6.630723     -6.448066      1.735296
  H      -5.911351     -7.306303      3.102692
  H      -4.509090     -5.719487      0.882875
  H      -4.280104     -7.452875      1.252989
  H      -1.486444     -3.648165      1.256105
  H      -3.088048     -4.045807      0.614103
  H      -1.368098     -5.553460      2.648727
  H      -1.936381     -6.171398      1.072526
  C      -5.336306      0.883246      2.240425
  C      -3.978869      0.200704      2.209988
  N      -4.041144     -1.140556      2.809379
  C      -2.812897     -1.914213      2.591836
  C      -1.756879     -1.488087      3.626566
  C      -0.332707     -1.900915      3.337725
  F      -0.165628     -3.310524      3.462832
  C      -8.528948     -1.110515      3.296151
  C      -8.389587     -2.558049      2.858531
  N      -7.197434     -3.179505      3.463284
  C      -7.203772     -4.631353      3.345414
  C      -7.984619     -5.372125      4.453670
  C      -7.437908     -5.136547      5.848478
  F      -8.012467     -6.059641      6.740030
  C       0.920131     -4.954954      7.684108
  C       0.028470     -5.377905      6.519861
  N      -1.041628     -4.402572      6.259076
  C      -2.438763     -4.726016      6.391736
  C      -2.736604     -5.516075      7.673629
  C      -4.220100     -5.729469      7.895425
  F      -4.408448     -6.369155      9.131878
  H      -5.265712      1.900331      1.834467
  H      -5.722846      0.950421      3.267677
  H      -6.067040      0.331780      1.632141
  H      -3.252436      0.803776      2.775285
  H      -3.605503      0.156637      1.165942
  H      -4.820107     -1.660003      2.389609
  H      -2.403567     -1.690932      1.580842
  H      -2.064931     -1.842532      4.624234
  H      -1.749834     -0.386667      3.674358
  H      -0.024316     -1.640991      2.311840
  H       0.363597     -1.444009      4.053124
  H      -7.639537     -0.527562      3.025164
  H      -8.667872     -1.042522      4.386764
  H      -9.403505     -0.645614      2.817387
  H      -8.284471     -2.617897      1.761833
  H      -9.316588     -3.106673      3.121855
  H      -7.152260     -2.895437      4.443650
  H      -7.711172     -4.853408      2.390213
  H      -9.041412     -5.067015      4.405532
  H      -7.954779     -6.453720      4.250985
  H      -6.347386     -5.285359      5.882260
  H      -7.670749     -4.132843      6.233197
  H       1.361995     -3.967809      7.496128
  H       1.736177     -5.676614      7.828561
  H       0.341020     -4.893565      8.617469
  H       0.641216     -5.493860      5.607462
  H      -0.395564     -6.372435      6.730133
  H      -0.869927     -3.876504      5.402532
  H      -2.980628     -3.771045      6.468624
  H      -2.232602     -6.492430      7.670806
  H      -2.323885     -4.939935      8.514831
  H      -4.768969     -4.774640      7.928556
  H      -4.664863     -6.373077      7.120014
  N      -4.718993     -2.967773      4.953463
  N      -5.108087     -2.031395      5.634110
  H      -4.836689     -1.116531      5.202023
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977475755070
  N      -3.103719     -3.355454      2.623129
  C      -2.488996     -4.088275      1.505420
  C      -2.215965     -5.525396      1.912013
  N      -3.396129     -6.072079      2.627344
  C      -4.484057     -6.482872      1.708243
  C      -5.788918     -6.447500      2.482823
  N      -5.836625     -5.192975      3.239713
  Mo     -4.165534     -4.380800      3.931376
  N      -3.030103     -5.387346      5.182305
  C      -2.350707     -6.614385      4.768775
  C      -3.041171     -7.182764      3.549021
  H      -2.367119     -7.365175      5.576262
  H      -1.290384     -6.397216      4.558488
  H      -3.976902     -7.670654      3.850200
  H      -2.415304     -7.930266      3.033924
  H      -6.633899     -6.492679      1.775159
  H      -5.890812     -7.325222      3.146414
  H      -4.530431     -5.751965      0.889883
  H      -4.276821     -7.477633      1.278890
  H      -1.529810     -3.627492      1.226206
  H      -3.139027     -4.038633      0.611817
  H      -1.368324     -5.537829      2.608499
  H      -1.964807     -6.156956      1.043473
  C      -5.336725      0.897615      2.264574
  C      -3.984088      0.206809      2.222461
  N      -4.046415     -1.131528      2.830744
  C      -2.827013     -1.911842      2.595964
  C      -1.754701     -1.497952      3.618538
  C      -0.339988     -1.931911      3.315131
  F      -0.191540     -3.342797      3.446793
  C      -8.523584     -1.118003      3.300393
  C      -8.366826     -2.555947      2.834471
  N      -7.183514     -3.182261      3.449727
  C      -7.200815     -4.636160      3.336244
  C      -8.004456     -5.363064      4.437169
  C      -7.473754     -5.129120      5.837265
  F      -8.078553     -6.037016      6.721317
  C       0.939990     -4.954830      7.702838
  C       0.039241     -5.383667      6.547562
  N      -1.027057     -4.401589      6.286718
  C      -2.426504     -4.723615      6.398529
  C      -2.741489     -5.523201      7.670607
  C      -4.229619     -5.719610      7.879850
  F      -4.438817     -6.349656      9.119172
  H      -5.265751      1.913781      1.853301
  H      -5.710957      0.971310      3.295787
  H      -6.076248      0.347625      1.666546
  H      -3.247211      0.809574      2.775812
  H      -3.624050      0.153985      1.173316
  H      -4.835053     -1.648771      2.427837
  H      -2.428849     -1.684604      1.581914
  H      -2.055016     -1.845192      4.620168
  H      -1.731742     -0.396704      3.663931
  H      -0.040764     -1.683339      2.285008
  H       0.372657     -1.479536      4.019693
  H      -7.629260     -0.523899      3.069053
  H      -8.697084     -1.072320      4.386814
  H      -9.384291     -0.648256      2.806690
  H      -8.242924     -2.594977      1.741713
  H      -9.291865     -3.116253      3.069366
  H      -7.151227     -2.895836      4.432392
  H      -7.696951     -4.858041      2.374113
  H      -9.056504     -5.047153      4.375141
  H      -7.984334     -6.444932      4.239307
  H      -6.387682     -5.296909      5.889691
  H      -7.693144     -4.122218      6.213845
  H       1.397855     -3.978164      7.497752
  H       1.745191     -5.686555      7.860475
  H       0.361798     -4.865117      8.634911
  H       0.646916     -5.514629      5.632987
  H      -0.391477     -6.372881      6.768908
  H      -0.842752     -3.874066      5.432913
  H      -2.967567     -3.769201      6.478449
  H      -2.248478     -6.505145      7.662113
  H      -2.328901     -4.958880      8.520442
  H      -4.767879     -4.757108      7.901350
  H      -4.673300     -6.363080      7.102837
  N      -4.720776     -2.972335      4.963592
  N      -5.110195     -2.028617      5.635092
  H      -4.818564     -1.118338      5.199281
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977573129383
  N      -3.117251     -3.353893      2.618291
  C      -2.513924     -4.083350      1.491879
  C      -2.227945     -5.519293      1.893720
  N      -3.395392     -6.073291      2.624951
  C      -4.488820     -6.500112      1.718792
  C      -5.787750     -6.467178      2.504707
  N      -5.837113     -5.203892      3.247073
  Mo     -4.166446     -4.383507      3.933670
  N      -3.014982     -5.379672      5.176942
  C      -2.321790     -6.597553      4.757277
  C      -3.018108     -7.177567      3.546685
  H      -2.318364     -7.347585      5.565528
  H      -1.267176     -6.364416      4.534847
  H      -3.945199     -7.675382      3.859721
  H      -2.389004     -7.919696      3.027315
  H      -6.638794     -6.526734      1.804603
  H      -5.877275     -7.338281      3.179369
  H      -4.548480     -5.776794      0.894056
  H      -4.277315     -7.497084      1.296576
  H      -1.561196     -3.617500      1.199695
  H      -3.176291     -4.036341      0.607178
  H      -1.370377     -5.527608      2.578122
  H      -1.986045     -6.149229      1.021443
  C      -5.338944      0.905546      2.291947
  C      -3.988991      0.210684      2.236584
  N      -4.049386     -1.126951      2.846837
  C      -2.835266     -1.911154      2.597444
  C      -1.752747     -1.507652      3.612743
  C      -0.343851     -1.955539      3.303149
  F      -0.205007     -3.366334      3.443743
  C      -8.515882     -1.124014      3.302931
  C      -8.348380     -2.553636      2.817589
  N      -7.171681     -3.187314      3.441327
  C      -7.198499     -4.640891      3.329647
  C      -8.016163     -5.358916      4.425058
  C      -7.497576     -5.118405      5.829697
  F      -8.125093     -6.009935      6.718868
  C       0.946880     -4.950554      7.716436
  C       0.044525     -5.383104      6.565723
  N      -1.018307     -4.399438      6.301856
  C      -2.418819     -4.720869      6.400848
  C      -2.744749     -5.527533      7.665898
  C      -4.235286     -5.711894      7.868869
  F      -4.457857     -6.337694      9.108084
  H      -5.268343      1.921230      1.879352
  H      -5.702709      0.980768      3.326862
  H      -6.087066      0.357301      1.700421
  H      -3.243431      0.811474      2.780898
  H      -3.640702      0.155266      1.183611
  H      -4.844514     -1.642495      2.453188
  H      -2.445442     -1.678728      1.581338
  H      -2.050053     -1.850941      4.617025
  H      -1.718939     -0.406622      3.655427
  H      -0.049050     -1.715004      2.269758
  H       0.376384     -1.505029      3.999947
  H      -7.619955     -0.525776      3.099135
  H      -8.712003     -1.094506      4.384728
  H      -9.366495     -0.647395      2.798382
  H      -8.207956     -2.575257      1.723986
  H      -9.277959     -3.119155      3.030469
  H      -7.145090     -2.901750      4.421928
  H      -7.687233     -4.861121      2.364111
  H      -9.066273     -5.037390      4.351092
  H      -7.999503     -6.442687      4.233018
  H      -6.413977     -5.300428      5.893615
  H      -7.708918     -4.101607      6.194103
  H       1.414911     -3.980462      7.499569
  H       1.744498     -5.687844      7.885842
  H       0.367890     -4.844417      8.645367
  H       0.649443     -5.520789      5.651771
  H      -0.388013     -6.368504      6.794432
  H      -0.826155     -3.872568      5.450085
  H      -2.960266     -3.766796      6.482314
  H      -2.260003     -6.513824      7.652573
  H      -2.331286     -4.971923      8.520721
  H      -4.764336     -4.744452      7.884687
  H      -4.680265     -6.353180      7.091971
  N      -4.718751     -2.975417      4.966352
  N      -5.106222     -2.025897      5.631124
  H      -4.804269     -1.120212      5.191066
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977619080930
  N      -3.128729     -3.351855      2.613561
  C      -2.537994     -4.079529      1.479095
  C      -2.238935     -5.514025      1.879045
  N      -3.394923     -6.074533      2.624136
  C      -4.492382     -6.512115      1.729138
  C      -5.784997     -6.478629      2.523674
  N      -5.835159     -5.210642      3.256002
  Mo     -4.163904     -4.385302      3.937182
  N      -3.000751     -5.375189      5.173131
  C      -2.296501     -6.584443      4.746735
  C      -2.999001     -7.173254      3.544142
  H      -2.276046     -7.334211      5.555078
  H      -1.246482     -6.338931      4.513334
  H      -3.918460     -7.679137      3.867263
  H      -2.367833     -7.910201      3.019825
  H      -6.639029     -6.547229      1.830679
  H      -5.866166     -7.343635      3.204480
  H      -4.560642     -5.795065      0.900744
  H      -4.278802     -7.510437      1.312043
  H      -1.590972     -3.608769      1.171495
  H      -3.214544     -4.036433      0.603260
  H      -1.372658     -5.517559      2.553184
  H      -2.004573     -6.142755      1.003838
  C      -5.341463      0.914080      2.306562
  C      -3.994187      0.215081      2.242237
  N      -4.052101     -1.119143      2.859059
  C      -2.842260     -1.909754      2.596345
  C      -1.747243     -1.513241      3.603193
  C      -0.343431     -1.970538      3.281629
  F      -0.208754     -3.380645      3.430939
  C      -8.511393     -1.127918      3.309040
  C      -8.337020     -2.550204      2.807180
  N      -7.163934     -3.189372      3.435299
  C      -7.195010     -4.644203      3.325434
  C      -8.024536     -5.357418      4.415148
  C      -7.516782     -5.112487      5.824035
  F      -8.160780     -5.991424      6.714759
  C       0.951419     -4.944229      7.738649
  C       0.047947     -5.381736      6.589758
  N      -1.012855     -4.399648      6.318741
  C      -2.413106     -4.722843      6.404718
  C      -2.750010     -5.539167      7.662355
  C      -4.245606     -5.712050      7.855953
  F      -4.482824     -6.342619      9.088640
  H      -5.269792      1.925515      1.888017
  H      -5.696350      0.995606      3.343573
  H      -6.098054      0.365823      1.724034
  H      -3.240249      0.815368      2.775097
  H      -3.656800      0.152839      1.186597
  H      -4.854602     -1.633726      2.475946
  H      -2.460524     -1.675208      1.577161
  H      -2.038018     -1.853410      4.610625
  H      -1.705884     -0.411971      3.644643
  H      -0.057446     -1.738626      2.242975
  H       0.385780     -1.517764      3.968029
  H      -7.608111     -0.527395      3.128866
  H      -8.727657     -1.116530      4.389749
  H      -9.353531     -0.641789      2.795758
  H      -8.187932     -2.557861      1.715199
  H      -9.265734     -3.119710      3.006281
  H      -7.140420     -2.903123      4.417419
  H      -7.676430     -4.864516      2.355220
  H      -9.073608     -5.031994      4.330186
  H      -8.010160     -6.442736      4.226682
  H      -6.435141     -5.304465      5.897857
  H      -7.722333     -4.089494      6.179891
  H       1.429164     -3.979344      7.511185
  H       1.743055     -5.687686      7.920618
  H       0.371082     -4.823041      8.663981
  H       0.651078     -5.523741      5.677836
  H      -0.383273     -6.363817      6.824145
  H      -0.812724     -3.874659      5.468535
  H      -2.956988     -3.769841      6.488098
  H      -2.272537     -6.530139      7.643562
  H      -2.336828     -4.994547      8.523837
  H      -4.765156     -4.741382      7.872375
  H      -4.693164     -6.343400      7.075442
  N      -4.711291     -2.978558      4.972522
  N      -5.089536     -2.024979      5.635290
  H      -4.784641     -1.124038      5.190017
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977695027910
  N      -3.133866     -3.350434      2.611444
  C      -2.548937     -4.078304      1.474062
  C      -2.244231     -5.511410      1.872737
  N      -3.394571     -6.075239      2.623917
  C      -4.494703     -6.519436      1.735089
  C      -5.783352     -6.487593      2.537074
  N      -5.833618     -5.214016      3.260532
  Mo     -4.162400     -4.385469      3.937858
  N      -2.993656     -5.371580      5.170193
  C      -2.284718     -6.577496      4.741754
  C      -2.988818     -7.171020      3.542709
  H      -2.256892     -7.326121      5.550715
  H      -1.236778     -6.327910      4.503762
  H      -3.903742     -7.681662      3.869809
  H      -2.356030     -7.904473      3.015733
  H      -6.642710     -6.566253      1.849886
  H      -5.855314     -7.348648      3.225751
  H      -4.569411     -5.804574      0.905037
  H      -4.279171     -7.518346      1.320413
  H      -1.605094     -3.606857      1.159368
  H      -3.230922     -4.037079      0.603051
  H      -1.375442     -5.512104      2.542910
  H      -2.012028     -6.139569      0.996567
  C      -5.339093      0.918647      2.316092
  C      -3.994652      0.214919      2.245255
  N      -4.053513     -1.120049      2.860946
  C      -2.845335     -1.909482      2.595168
  C      -1.750857     -1.515379      3.601157
  C      -0.349041     -1.979141      3.282925
  F      -0.218465     -3.388768      3.441016
  C      -8.513731     -1.131546      3.315520
  C      -8.329583     -2.548637      2.799638
  N      -7.159847     -3.188808      3.430557
  C      -7.192557     -4.644491      3.321301
  C      -8.029923     -5.354726      4.407161
  C      -7.529570     -5.109705      5.819214
  F      -8.186765     -5.981149      6.709944
  C       0.958756     -4.942297      7.741005
  C       0.049874     -5.384558      6.598103
  N      -1.008312     -4.400694      6.324696
  C      -2.409807     -4.721065      6.405285
  C      -2.752401     -5.539234      7.659367
  C      -4.247511     -5.708442      7.848404
  F      -4.488968     -6.334441      9.082560
  H      -5.266165      1.930909      1.897986
  H      -5.688626      1.000863      3.354537
  H      -6.099570      0.373096      1.736778
  H      -3.236542      0.812950      2.776323
  H      -3.661710      0.152911      1.187953
  H      -4.854849     -1.634488      2.478622
  H      -2.465239     -1.673269      1.576245
  H      -2.044578     -1.852118      4.609113
  H      -1.704852     -0.414588      3.638866
  H      -0.062165     -1.753470      2.243055
  H       0.381165     -1.524804      3.966411
  H      -7.610786     -0.526005      3.152759
  H      -8.740807     -1.130733      4.393242
  H      -9.350960     -0.644146      2.798987
  H      -8.171999     -2.546902      1.707999
  H      -9.258837     -3.123391      2.986055
  H      -7.137946     -2.902102      4.410891
  H      -7.668655     -4.864884      2.347801
  H      -9.077577     -5.026092      4.315799
  H      -8.017984     -6.440401      4.219931
  H      -6.448588     -5.307758      5.900059
  H      -7.731239     -4.083243      6.169891
  H       1.441217     -3.981831      7.505748
  H       1.746809     -5.688501      7.924928
  H       0.381665     -4.811428      8.667007
  H       0.651263     -5.534119      5.685399
  H      -0.384344     -6.364096      6.839731
  H      -0.804808     -3.875107      5.476611
  H      -2.953140     -3.767652      6.488555
  H      -2.278255     -6.530783      7.638591
  H      -2.340492     -4.998188      8.523690
  H      -4.765444     -4.736300      7.860672
  H      -4.692900     -6.342250      7.067230
  N      -4.707536     -2.979566      4.975432
  N      -5.081654     -2.021858      5.634640
  H      -4.774335     -1.123712      5.184762
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977800481444
  N      -3.150130     -3.344700      2.603026
  C      -2.576482     -4.073616      1.460806
  C      -2.256682     -5.502558      1.858413
  N      -3.393597     -6.075802      2.623363
  C      -4.500020     -6.534786      1.748841
  C      -5.779479     -6.505619      2.566071
  N      -5.831465     -5.222917      3.273984
  Mo     -4.159854     -4.384649      3.938670
  N      -2.976670     -5.362672      5.162686
  C      -2.256830     -6.560670      4.731208
  C      -2.963534     -7.165214      3.539430
  H      -2.212638     -7.306218      5.542322
  H      -1.213369     -6.301811      4.484294
  H      -3.867744     -7.688785      3.875306
  H      -2.325438     -7.889511      3.006401
  H      -6.646651     -6.602549      1.892407
  H      -5.833143     -7.357728      3.266616
  H      -4.588538     -5.824458      0.916087
  H      -4.280294     -7.534697      1.338619
  H      -1.640646     -3.600176      1.130778
  H      -3.269362     -4.038750      0.600516
  H      -1.382801     -5.493890      2.520853
  H      -2.026437     -6.129893      0.981062
  C      -5.338405      0.935193      2.340471
  C      -3.999227      0.223125      2.253121
  N      -4.058328     -1.113622      2.866727
  C      -2.854278     -1.906038      2.590831
  C      -1.753896     -1.522229      3.595041
  C      -0.357591     -2.002152      3.276936
  F      -0.239505     -3.411551      3.444448
  C      -8.510653     -1.141659      3.320977
  C      -8.306924     -2.548984      2.785833
  N      -7.149036     -3.194493      3.431769
  C      -7.188286     -4.648069      3.317641
  C      -8.042802     -5.356666      4.391435
  C      -7.558036     -5.116996      5.809173
  F      -8.239045     -5.976189      6.688841
  C       0.975650     -4.948501      7.749667
  C       0.053901     -5.396691      6.616983
  N      -0.996501     -4.406107      6.337054
  C      -2.400229     -4.715609      6.404487
  C      -2.760455     -5.533031      7.653008
  C      -4.257027     -5.682498      7.837165
  F      -4.514245     -6.299617      9.073371
  H      -5.262886      1.949194      1.923202
  H      -5.676373      1.017843      3.383634
  H      -6.108265      0.394949      1.768498
  H      -3.231869      0.816416      2.777443
  H      -3.677398      0.161485      1.191505
  H      -4.862108     -1.626010      2.487074
  H      -2.478335     -1.666374      1.571583
  H      -2.050157     -1.854879      4.602161
  H      -1.695109     -0.421702      3.631710
  H      -0.074098     -1.786437      2.236134
  H       0.381915     -1.549331      3.953977
  H      -7.610229     -0.532025      3.193816
  H      -8.762574     -1.159210      4.389329
  H      -9.334390     -0.647699      2.791456
  H      -8.125488     -2.528674      1.696417
  H      -9.240344     -3.130103      2.942834
  H      -7.138155     -2.913698      4.410483
  H      -7.652086     -4.862574      2.338141
  H      -9.086656     -5.021877      4.288452
  H      -8.036381     -6.441418      4.202166
  H      -6.481271     -5.325469      5.906202
  H      -7.750679     -4.089102      6.154101
  H       1.470272     -3.998650      7.498819
  H       1.754692     -5.702723      7.939379
  H       0.405427     -4.798182      8.676268
  H       0.650675     -5.563611      5.703718
  H      -0.389184     -6.368750      6.874034
  H      -0.783397     -3.873701      5.495853
  H      -2.938741     -3.759524      6.484790
  H      -2.300919     -6.532553      7.630731
  H      -2.346400     -4.998024      8.519428
  H      -4.761596     -4.701023      7.841558
  H      -4.704760     -6.317773      7.058617
  N      -4.702464     -2.979800      4.981076
  N      -5.073446     -2.016738      5.633804
  H      -4.758668     -1.125893      5.172855
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.977943124230
  N      -3.163054     -3.340464      2.591792
  C      -2.605132     -4.071635      1.442661
  C      -2.268607     -5.496303      1.840769
  N      -3.391235     -6.078195      2.621679
  C      -4.506225     -6.549344      1.762669
  C      -5.774874     -6.520384      2.597930
  N      -5.825197     -5.227861      3.288979
  Mo     -4.151610     -4.383696      3.939371
  N      -2.958686     -5.358326      5.155258
  C      -2.228158     -6.547595      4.719202
  C      -2.937707     -7.161590      3.533551
  H      -2.168453     -7.291057      5.531018
  H      -1.188622     -6.279807      4.464816
  H      -3.831441     -7.697764      3.877467
  H      -2.295155     -7.876392      2.993325
  H      -6.652724     -6.636392      1.939727
  H      -5.808868     -7.362695      3.312843
  H      -4.608041     -5.843666      0.926344
  H      -4.285523     -7.550752      1.357119
  H      -1.677875     -3.595508      1.091410
  H      -3.314285     -4.044799      0.595200
  H      -1.388028     -5.477559      2.494209
  H      -2.041811     -6.122860      0.961877
  C      -5.336592      0.951272      2.358797
  C      -4.005198      0.226781      2.249793
  N      -4.063881     -1.109838      2.865049
  C      -2.862481     -1.903702      2.582018
  C      -1.761659     -1.524529      3.584171
  C      -0.368264     -2.011895      3.268795
  F      -0.250658     -3.419001      3.457042
  C      -8.502148     -1.147865      3.338562
  C      -8.283494     -2.544946      2.781963
  N      -7.136381     -3.195648      3.438446
  C      -7.179683     -4.647741      3.316491
  C      -8.051278     -5.357023      4.376513
  C      -7.584604     -5.121771      5.801135
  F      -8.292134     -5.967874      6.673671
  C       0.985085     -4.942654      7.766516
  C       0.056919     -5.410539      6.649554
  N      -0.986895     -4.418397      6.352225
  C      -2.393122     -4.717461      6.405550
  C      -2.772975     -5.537036      7.647932
  C      -4.271768     -5.675668      7.810694
  F      -4.546904     -6.287908      9.046813
  H      -5.259252      1.964572      1.938333
  H      -5.655917      1.039380      3.407473
  H      -6.120513      0.416736      1.801275
  H      -3.224690      0.813950      2.760671
  H      -3.701537      0.161482      1.183542
  H      -4.870907     -1.621393      2.488733
  H      -2.489810     -1.660310      1.563019
  H      -2.061294     -1.852970      4.593017
  H      -1.697342     -0.424962      3.616018
  H      -0.086669     -1.809829      2.223228
  H       0.371938     -1.551496      3.936878
  H      -7.598263     -0.534865      3.247917
  H      -8.778991     -1.187248      4.401765
  H      -9.313132     -0.644968      2.798548
  H      -8.085481     -2.507256      1.698231
  H      -9.215923     -3.132209      2.914148
  H      -7.138277     -2.922256      4.423557
  H      -7.630367     -4.855654      2.330077
  H      -9.091706     -5.016486      4.260404
  H      -8.048206     -6.441252      4.184589
  H      -6.511499     -5.342004      5.913859
  H      -7.769166     -4.088366      6.138358
  H       1.487549     -4.006590      7.488803
  H       1.756182     -5.697959      7.970907
  H       0.419613     -4.766007      8.691437
  H       0.652539     -5.602898      5.738509
  H      -0.394186     -6.373325      6.933445
  H      -0.761269     -3.880500      5.518044
  H      -2.928137     -3.758380      6.483067
  H      -2.320756     -6.538065      7.624854
  H      -2.366977     -5.011372      8.524968
  H      -4.772542     -4.691842      7.807338
  H      -4.711765     -6.309371      7.023406
  N      -4.683695     -2.977862      4.984905
  N      -5.045831     -2.004809      5.628242
  H      -4.732467     -1.123225      5.145467
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.978112885279
  N      -3.176983     -3.336902      2.586728
  C      -2.633986     -4.069775      1.431470
  C      -2.281142     -5.490578      1.829043
  N      -3.389422     -6.080370      2.623396
  C      -4.510450     -6.561302      1.778865
  C      -5.768188     -6.534371      2.630002
  N      -5.820293     -5.234274      3.306577
  Mo     -4.145837     -4.383132      3.944601
  N      -2.945204     -5.355958      5.152411
  C      -2.205780     -6.536898      4.710385
  C      -2.916171     -7.158305      3.529301
  H      -2.132364     -7.278945      5.522020
  H      -1.170118     -6.259903      4.450145
  H      -3.800067     -7.705464      3.878280
  H      -2.269523     -7.863785      2.982322
  H      -6.654393     -6.667723      1.987024
  H      -5.781936     -7.367762      3.355982
  H      -4.624122     -5.859527      0.941343
  H      -4.288487     -7.563642      1.376245
  H      -1.716010     -3.589886      1.061281
  H      -3.358145     -4.051399      0.596746
  H      -1.395148     -5.462379      2.473917
  H      -2.057218     -6.116312      0.948786
  C      -5.337566      0.964502      2.374364
  C      -4.013936      0.229221      2.246522
  N      -4.070723     -1.103160      2.868597
  C      -2.871075     -1.901168      2.579957
  C      -1.767381     -1.526251      3.580969
  C      -0.376013     -2.018121      3.263558
  F      -0.258557     -3.423431      3.464105
  C      -8.491671     -1.146798      3.342548
  C      -8.262914     -2.535390      2.771407
  N      -7.128686     -3.197787      3.440478
  C      -7.173637     -4.651114      3.315165
  C      -8.062558     -5.360719      4.361254
  C      -7.615945     -5.131430      5.793377
  F      -8.346915     -5.967796      6.652479
  C       1.005957     -4.931448      7.771386
  C       0.059806     -5.422576      6.676563
  N      -0.979522     -4.431668      6.368610
  C      -2.384683     -4.722674      6.409977
  C      -2.781404     -5.547979      7.641078
  C      -4.284576     -5.667142      7.790374
  F      -4.579479     -6.282273      9.018891
  H      -5.258958      1.972573      1.945195
  H      -5.637912      1.063582      3.426996
  H      -6.135529      0.433226      1.835870
  H      -3.220963      0.812211      2.741040
  H      -3.728279      0.156498      1.176277
  H      -4.880510     -1.614402      2.500633
  H      -2.500436     -1.655856      1.560696
  H      -2.067577     -1.853759      4.590484
  H      -1.699102     -0.426567      3.613629
  H      -0.098196     -1.825587      2.214370
  H       0.366665     -1.552438      3.924379
  H      -7.580331     -0.536179      3.286660
  H      -8.795089     -1.208615      4.399336
  H      -9.286293     -0.628772      2.791664
  H      -8.046017     -2.481813      1.691837
  H      -9.195584     -3.123180      2.881272
  H      -7.138740     -2.926679      4.426003
  H      -7.609657     -4.857037      2.320190
  H      -9.099896     -5.014808      4.230862
  H      -8.061424     -6.444611      4.165905
  H      -6.547380     -5.362414      5.923835
  H      -7.794203     -4.096699      6.126944
  H       1.518072     -4.009381      7.464792
  H       1.770517     -5.691685      7.985211
  H       0.452315     -4.722225      8.697848
  H       0.646156     -5.645980      5.764403
  H      -0.397581     -6.373650      6.987554
  H      -0.743577     -3.888483      5.542745
  H      -2.913814     -3.762428      6.488918
  H      -2.344871     -6.554565      7.610833
  H      -2.373818     -5.036899      8.525531
  H      -4.771682     -4.678284      7.787612
  H      -4.727398     -6.289379      6.997308
  N      -4.667888     -2.975150      4.992790
  N      -5.015992     -1.992553      5.628709
  H      -4.710733     -1.121905      5.121130
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.978305148737
  N      -3.196112     -3.333832      2.575711
  C      -2.676905     -4.065150      1.407922
  C      -2.297134     -5.481468      1.804692
  N      -3.383777     -6.083506      2.621839
  C      -4.515418     -6.578797      1.799106
  C      -5.758251     -6.552571      2.670432
  N      -5.812800     -5.243888      3.329087
  Mo     -4.136873     -4.384527      3.949574
  N      -2.925406     -5.354742      5.146085
  C      -2.168580     -6.520440      4.696235
  C      -2.880274     -7.153887      3.521461
  H      -2.071570     -7.261478      5.507560
  H      -1.140207     -6.222721      4.427294
  H      -3.750195     -7.719598      3.879451
  H      -2.225954     -7.845928      2.966264
  H      -6.652609     -6.705975      2.046904
  H      -5.747752     -7.373003      3.408172
  H      -4.646427     -5.884884      0.957983
  H      -4.293721     -7.582950      1.401336
  H      -1.773583     -3.574943      1.007156
  H      -3.427665     -4.060275      0.593194
  H      -1.398424     -5.438602      2.433696
  H      -2.080794     -6.106364      0.921899
  C      -5.343472      0.982983      2.395623
  C      -4.030358      0.233811      2.241576
  N      -4.083489     -1.094028      2.872655
  C      -2.886339     -1.898794      2.574613
  C      -1.773948     -1.530086      3.571509
  C      -0.386279     -2.028481      3.242649
  F      -0.271932     -3.432589      3.452846
  C      -8.470018     -1.147012      3.358740
  C      -8.227696     -2.525214      2.766724
  N      -7.109552     -3.202016      3.448525
  C      -7.162303     -4.653445      3.312792
  C      -8.078427     -5.361948      4.336353
  C      -7.660145     -5.146087      5.778323
  F      -8.427812     -5.972211      6.615338
  C       1.023582     -4.921313      7.791439
  C       0.063836     -5.440600      6.721062
  N      -0.968939     -4.451650      6.391548
  C      -2.375477     -4.731333      6.415364
  C      -2.797762     -5.560959      7.637612
  C      -4.304451     -5.652163      7.773255
  F      -4.622664     -6.269250      8.992624
  H      -5.264323      1.984806      1.954699
  H      -5.616928      1.095919      3.454058
  H      -6.161013      0.456487      1.882775
  H      -3.220141      0.811194      2.714104
  H      -3.770226      0.151736      1.165709
  H      -4.898595     -1.604588      2.517001
  H      -2.520502     -1.650362      1.553933
  H      -2.068223     -1.858288      4.581802
  H      -1.700974     -0.430275      3.609527
  H      -0.118511     -1.846951      2.188803
  H       0.365534     -1.558528      3.892547
  H      -7.552683     -0.540357      3.346468
  H      -8.805868     -1.233488      4.404989
  H      -9.245384     -0.610664      2.795058
  H      -7.987485     -2.451045      1.693880
  H      -9.160957     -3.114957      2.845742
  H      -7.130596     -2.937851      4.436498
  H      -7.578433     -4.851035      2.307268
  H      -9.109970     -5.005822      4.187912
  H      -8.082588     -6.443673      4.133692
  H      -6.596973     -5.392387      5.934862
  H      -7.829436     -4.111711      6.110140
  H       1.547059     -4.019148      7.446517
  H       1.779182     -5.684345      8.028830
  H       0.478908     -4.670645      8.713800
  H       0.641057     -5.704452      5.813820
  H      -0.402023     -6.373939      7.067802
  H      -0.717004     -3.900450      5.574286
  H      -2.898072     -3.765228      6.491505
  H      -2.381012     -6.578594      7.603044
  H      -2.389252     -5.065563      8.530483
  H      -4.772406     -4.654553      7.771776
  H      -4.751539     -6.261773      6.973772
  N      -4.644327     -2.970222      4.997691
  N      -4.966367     -1.975139      5.625623
  H      -4.674021     -1.119885      5.083345
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.978553816805
  N      -3.219684     -3.331339      2.565398
  C      -2.722150     -4.060888      1.387327
  C      -2.317418     -5.471471      1.776874
  N      -3.377866     -6.083881      2.618369
  C      -4.520823     -6.595817      1.822529
  C      -5.745038     -6.577528      2.722236
  N      -5.807556     -5.259200      3.360310
  Mo     -4.129700     -4.385806      3.957661
  N      -2.902814     -5.350401      5.139502
  C      -2.128173     -6.499807      4.676796
  C      -2.841747     -7.145231      3.509315
  H      -2.004668     -7.239857      5.485247
  H      -1.109550     -6.178082      4.395893
  H      -3.694901     -7.729656      3.877440
  H      -2.180689     -7.822653      2.943910
  H      -6.650784     -6.757741      2.124571
  H      -5.698763     -7.383281      3.473340
  H      -4.677524     -5.909561      0.979836
  H      -4.296861     -7.600587      1.426802
  H      -1.837782     -3.562030      0.963427
  H      -3.491594     -4.069859      0.594053
  H      -1.407224     -5.415821      2.385815
  H      -2.111803     -6.095483      0.890862
  C      -5.348302      1.002633      2.424793
  C      -4.048733      0.238468      2.235124
  N      -4.098470     -1.085149      2.875682
  C      -2.904304     -1.897045      2.572495
  C      -1.788098     -1.538048      3.569464
  C      -0.403090     -2.041385      3.233725
  F      -0.294126     -3.445266      3.446107
  C      -8.440401     -1.152837      3.375307
  C      -8.180821     -2.514103      2.755637
  N      -7.088442     -3.213603      3.459563
  C      -7.152499     -4.663671      3.313741
  C      -8.099532     -5.369109      4.310635
  C      -7.716888     -5.160308      5.763123
  F      -8.525037     -5.968200      6.576042
  C       1.051583     -4.914647      7.802488
  C       0.070069     -5.462715      6.767602
  N      -0.952790     -4.473117      6.417508
  C      -2.359499     -4.738008      6.420787
  C      -2.812434     -5.570512      7.629397
  C      -4.325010     -5.622253      7.746113
  F      -4.679407     -6.239378      8.955720
  H      -5.272325      1.998563      1.971170
  H      -5.585721      1.129645      3.491576
  H      -6.188790      0.481596      1.944847
  H      -3.218005      0.807490      2.679403
  H      -3.822329      0.146945      1.153857
  H      -4.921565     -1.595463      2.532203
  H      -2.538463     -1.642971      1.553651
  H      -2.078551     -1.872779      4.578241
  H      -1.712250     -0.438578      3.617395
  H      -0.141039     -1.864050      2.178860
  H       0.354757     -1.573329      3.878716
  H      -7.518535     -0.554467      3.423270
  H      -8.823778     -1.270024      4.402718
  H      -9.186279     -0.590578      2.792562
  H      -7.903407     -2.409986      1.695355
  H      -9.116557     -3.103519      2.786037
  H      -7.128168     -2.955080      4.449867
  H      -7.544585     -4.853443      2.296954
  H      -9.123599     -5.002383      4.139253
  H      -8.107306     -6.450570      4.103002
  H      -6.666905     -5.429876      5.950401
  H      -7.872657     -4.120688      6.090007
  H       1.589175     -4.040097      7.410085
  H       1.795547     -5.680920      8.067812
  H       0.521918     -4.611801      8.718028
  H       0.628904     -5.780809      5.867386
  H      -0.408782     -6.368782      7.160163
  H      -0.682229     -3.910773      5.612299
  H      -2.869760     -3.766516      6.494176
  H      -2.423606     -6.599364      7.587409
  H      -2.400612     -5.096171      8.532399
  H      -4.765843     -4.613118      7.744369
  H      -4.778075     -6.212334      6.937637
  N      -4.617539     -2.960446      5.000955
  N      -4.918835     -1.946107      5.607990
  H      -4.641034     -1.112683      5.019367
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.978822547041
  N      -3.237827     -3.333400      2.556958
  C      -2.764850     -4.056316      1.364723
  C      -2.333497     -5.462101      1.748952
  N      -3.369947     -6.082759      2.613727
  C      -4.523874     -6.609451      1.842388
  C      -5.731956     -6.599205      2.763869
  N      -5.804406     -5.274448      3.387512
  Mo     -4.125439     -4.389300      3.965545
  N      -2.886891     -5.348736      5.136827
  C      -2.093694     -6.481343      4.661101
  C      -2.806474     -7.136448      3.498363
  H      -1.945630     -7.222248      5.464421
  H      -1.086189     -6.133882      4.370458
  H      -3.645097     -7.737695      3.873388
  H      -2.138197     -7.801059      2.925922
  H      -6.643738     -6.801075      2.185879
  H      -5.656619     -7.392849      3.522488
  H      -4.704637     -5.930524      0.998953
  H      -4.299031     -7.614539      1.446770
  H      -1.899994     -3.543196      0.912887
  H      -3.559713     -4.080968      0.594070
  H      -1.408903     -5.393607      2.336630
  H      -2.141765     -6.087199      0.860545
  C      -5.350517      1.015811      2.441668
  C      -4.065145      0.237065      2.222110
  N      -4.113427     -1.082865      2.871016
  C      -2.920306     -1.899099      2.570481
  C      -1.805106     -1.545557      3.570884
  C      -0.420175     -2.048891      3.232840
  F      -0.315013     -3.452921      3.442806
  C      -8.405030     -1.157132      3.408125
  C      -8.132087     -2.501619      2.756554
  N      -7.063576     -3.224649      3.472694
  C      -7.142946     -4.671287      3.312705
  C      -8.121100     -5.372349      4.281198
  C      -7.774888     -5.174737      5.744582
  F      -8.620806     -5.970406      6.530452
  C       1.077891     -4.901049      7.806729
  C       0.071077     -5.481238      6.815119
  N      -0.943982     -4.492584      6.443229
  C      -2.351036     -4.746989      6.430164
  C      -2.824527     -5.583431      7.623560
  C      -4.338886     -5.599906      7.730169
  F      -4.722870     -6.219026      8.930806
  H      -5.276751      2.006595      1.975055
  H      -5.553970      1.157392      3.513585
  H      -6.211719      0.500096      1.991900
  H      -3.217870      0.798217      2.643278
  H      -3.866551      0.138194      1.135816
  H      -4.939337     -1.594999      2.537058
  H      -2.550760     -1.641326      1.554391
  H      -2.092376     -1.888605      4.577390
  H      -1.731058     -0.446235      3.628883
  H      -0.158340     -1.870824      2.178886
  H       0.338163     -1.583841      3.878482
  H      -7.483495     -0.566861      3.507760
  H      -8.827425     -1.298694      4.416540
  H      -9.124722     -0.573132      2.816452
  H      -7.821077     -2.368475      1.707572
  H      -9.070156     -3.089113      2.740069
  H      -7.115621     -2.974070      4.463464
  H      -7.512577     -4.849787      2.286108
  H      -9.137104     -4.993866      4.088257
  H      -8.133240     -6.452547      4.066442
  H      -6.738135     -5.466559      5.962187
  H      -7.920370     -4.132487      6.072080
  H       1.621353     -4.053662      7.366665
  H       1.815348     -5.664339      8.095592
  H       0.569262     -4.546265      8.714384
  H       0.609139     -5.860605      5.925204
  H      -0.422071     -6.356848      7.260700
  H      -0.657861     -3.922835      5.648272
  H      -2.851978     -3.773639      6.502375
  H      -2.461146     -6.619397      7.569336
  H      -2.405974     -5.130393      8.533790
  H      -4.753540     -4.580071      7.733206
  H      -4.799858     -6.169229      6.913149
  N      -4.593802     -2.948061      4.999490
  N      -4.871391     -1.913097      5.581954
  H      -4.620338     -1.103122      4.941947
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.979092304977
  N      -3.251798     -3.337293      2.559038
  C      -2.794681     -4.052609      1.357211
  C      -2.349368     -5.455113      1.727942
  N      -3.365203     -6.079451      2.611488
  C      -4.527523     -6.622437      1.863297
  C      -5.719498     -6.626927      2.807614
  N      -5.804821     -5.296328      3.418132
  Mo     -4.125840     -4.395706      3.977569
  N      -2.870939     -5.344387      5.136326
  C      -2.060882     -6.459724      4.645860
  C      -2.777677     -7.124753      3.491281
  H      -1.885139     -7.200604      5.443413
  H      -1.067584     -6.086169      4.339572
  H      -3.602981     -7.737881      3.875667
  H      -2.105628     -7.779822      2.912217
  H      -6.639306     -6.853495      2.247948
  H      -5.612875     -7.410941      3.574617
  H      -4.736640     -5.949437      1.021046
  H      -4.298458     -7.625984      1.464982
  H      -1.945991     -3.531356      0.894536
  H      -3.599108     -4.084278      0.602343
  H      -1.414514     -5.383711      2.294770
  H      -2.174359     -6.080125      0.836242
  C      -5.350906      1.025420      2.468173
  C      -4.076351      0.236661      2.224199
  N      -4.125115     -1.083737      2.872192
  C      -2.933044     -1.903290      2.575268
  C      -1.818080     -1.551841      3.576346
  C      -0.432853     -2.047585      3.228180
  F      -0.326421     -3.452013      3.428032
  C      -8.379496     -1.170521      3.426216
  C      -8.081828     -2.495149      2.742372
  N      -7.040532     -3.239506      3.476973
  C      -7.135766     -4.684341      3.310376
  C      -8.147209     -5.373225      4.251332
  C      -7.838040     -5.185457      5.725062
  F      -8.725600     -5.965662      6.485863
  C       1.112874     -4.910919      7.788094
  C       0.073082     -5.501862      6.841450
  N      -0.928828     -4.503759      6.466894
  C      -2.339426     -4.745294      6.437964
  C      -2.838576     -5.575107      7.628586
  C      -4.352669     -5.562952      7.722945
  F      -4.759696     -6.173698      8.921491
  H      -5.279906      2.015152      1.997218
  H      -5.529008      1.171730      3.543990
  H      -6.226024      0.515307      2.037632
  H      -3.217139      0.789278      2.634321
  H      -3.895959      0.138934      1.134073
  H      -4.950850     -1.596948      2.543506
  H      -2.559844     -1.644229      1.560893
  H      -2.096927     -1.906728      4.581045
  H      -1.750811     -0.453118      3.645494
  H      -0.174090     -1.862610      2.174098
  H       0.326043     -1.584462      3.874708
  H      -7.464030     -0.584628      3.581862
  H      -8.847248     -1.336831      4.408659
  H      -9.070046     -0.567846      2.822800
  H      -7.729164     -2.330637      1.709488
  H      -9.017416     -3.082206      2.669925
  H      -7.107838     -2.990157      4.465236
  H      -7.482410     -4.856823      2.274744
  H      -9.153489     -4.980620      4.035324
  H      -8.168191     -6.452187      4.032583
  H      -6.814809     -5.502194      5.973620
  H      -7.970979     -4.140873      6.052380
  H       1.664948     -4.086123      7.310147
  H       1.842730     -5.679440      8.084449
  H       0.630864     -4.513732      8.692747
  H       0.579945     -5.931173      5.956538
  H      -0.431510     -6.344796      7.330327
  H      -0.630937     -3.924512      5.681528
  H      -2.832134     -3.763372      6.497490
  H      -2.492384     -6.618477      7.575636
  H      -2.420009     -5.131249      8.544413
  H      -4.747772     -4.533927      7.723290
  H      -4.814641     -6.125330      6.898019
  N      -4.587757     -2.945587      5.005406
  N      -4.852716     -1.892079      5.561304
  H      -4.611368     -1.102833      4.881971
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.979296017755
  N      -3.265677     -3.337280      2.563547
  C      -2.830885     -4.047328      1.350163
  C      -2.368404     -5.447026      1.712168
  N      -3.364024     -6.076422      2.616148
  C      -4.532574     -6.637846      1.890352
  C      -5.709271     -6.650218      2.853079
  N      -5.803370     -5.314014      3.450393
  Mo     -4.123839     -4.399902      3.991491
  N      -2.850794     -5.333788      5.138313
  C      -2.025263     -6.431716      4.633985
  C      -2.749804     -7.111073      3.492305
  H      -1.819425     -7.169690      5.427864
  H      -1.046609     -6.036922      4.307892
  H      -3.560783     -7.734740      3.890600
  H      -2.076346     -7.758390      2.906332
  H      -6.633142     -6.897958      2.308910
  H      -5.580847     -7.423711      3.627004
  H      -4.765187     -5.972432      1.048491
  H      -4.298987     -7.640303      1.492324
  H      -1.996859     -3.518567      0.866765
  H      -3.652930     -4.085784      0.612729
  H      -1.421478     -5.370903      2.259332
  H      -2.210005     -6.072608      0.817622
  C      -5.356598      1.028900      2.487610
  C      -4.088491      0.233762      2.228578
  N      -4.137769     -1.086774      2.875856
  C      -2.946044     -1.904729      2.580918
  C      -1.833366     -1.554902      3.582841
  C      -0.448343     -2.048192      3.233083
  F      -0.341946     -3.452350      3.429316
  C      -8.368929     -1.186149      3.428709
  C      -8.035023     -2.488662      2.717186
  N      -7.018507     -3.247204      3.472035
  C      -7.126059     -4.692906      3.306830
  C      -8.169138     -5.367381      4.224361
  C      -7.892876     -5.183776      5.705776
  F      -8.814582     -5.945597      6.446084
  C       1.145171     -4.941622      7.774163
  C       0.073689     -5.522164      6.858719
  N      -0.913256     -4.504970      6.490093
  C      -2.325084     -4.737500      6.444894
  C      -2.839552     -5.564479      7.627372
  C      -4.352733     -5.531800      7.713569
  F      -4.775417     -6.139804      8.906582
  H      -5.287770      2.018310      2.014642
  H      -5.519264      1.176685      3.565888
  H      -6.239047      0.521492      2.069563
  H      -3.221014      0.780973      2.632128
  H      -3.918298      0.136196      1.137168
  H      -4.961711     -1.603836      2.548859
  H      -2.571348     -1.642761      1.568325
  H      -2.109810     -1.916756      4.585727
  H      -1.769331     -0.456756      3.655565
  H      -0.189630     -1.858547      2.180280
  H       0.310155     -1.586190      3.880545
  H      -7.464598     -0.602120      3.641269
  H      -8.880950     -1.378112      4.382141
  H      -9.033007     -0.568270      2.810064
  H      -7.643324     -2.292824      1.704552
  H      -8.963985     -3.078522      2.588337
  H      -7.100036     -2.994936      4.457209
  H      -7.449911     -4.864461      2.262609
  H      -9.165014     -4.960924      3.984346
  H      -8.201318     -6.446475      4.005731
  H      -6.882447     -5.521725      5.979988
  H      -8.013608     -4.136232      6.029389
  H       1.699242     -4.133206      7.275131
  H       1.867428     -5.717725      8.063364
  H       0.691129     -4.524255      8.682951
  H       0.552554     -5.980031      5.972540
  H      -0.443108     -6.342336      7.377355
  H      -0.605016     -3.922311      5.712880
  H      -2.813053     -3.755028      6.497083
  H      -2.506452     -6.610522      7.570708
  H      -2.418906     -5.129961      8.546417
  H      -4.731477     -4.496261      7.715563
  H      -4.817102     -6.084540      6.882670
  N      -4.580086     -2.947219      5.019221
  N      -4.836704     -1.882943      5.554398
  H      -4.589997     -1.108646      4.850997
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.979526433532
  N      -3.265120     -3.340029      2.565347
  C      -2.844185     -4.046329      1.345717
  C      -2.377159     -5.444997      1.702710
  N      -3.364438     -6.072822      2.617417
  C      -4.535475     -6.644128      1.901960
  C      -5.706169     -6.661815      2.870322
  N      -5.805607     -5.326522      3.467474
  Mo     -4.125128     -4.402485      3.995158
  N      -2.843949     -5.327977      5.141609
  C      -2.011478     -6.416356      4.628247
  C      -2.738809     -7.102032      3.492671
  H      -1.793110     -7.153501      5.418352
  H      -1.040453     -6.014650      4.292197
  H      -3.543795     -7.728730      3.896514
  H      -2.065559     -7.746728      2.903881
  H      -6.630135     -6.918894      2.328954
  H      -5.571823     -7.433649      3.645822
  H      -4.778562     -5.981110      1.061111
  H      -4.298703     -7.645313      1.502613
  H      -2.016141     -3.516182      0.850770
  H      -3.675280     -4.084827      0.616159
  H      -1.423337     -5.371276      2.240051
  H      -2.231280     -6.072181      0.807269
  C      -5.345017      1.034371      2.489539
  C      -4.082318      0.231965      2.226303
  N      -4.137047     -1.089640      2.869187
  C      -2.942602     -1.907970      2.582665
  C      -1.835848     -1.558103      3.591632
  C      -0.448455     -2.051000      3.251920
  F      -0.339785     -3.453867      3.450565
  C      -8.360070     -1.194670      3.450952
  C      -8.015626     -2.485149      2.719880
  N      -7.010824     -3.256474      3.476664
  C      -7.123257     -4.700047      3.306141
  C      -8.181427     -5.368830      4.208725
  C      -7.925564     -5.194693      5.694648
  F      -8.865304     -5.953853      6.418095
  C       1.170876     -4.930233      7.744235
  C       0.067154     -5.523886      6.871705
  N      -0.914929     -4.505623      6.501525
  C      -2.328482     -4.735370      6.450745
  C      -2.850246     -5.565616      7.627943
  C      -4.363184     -5.520984      7.711115
  F      -4.793164     -6.138309      8.896567
  H      -5.272502      2.022328      2.014565
  H      -5.501610      1.184003      3.567725
  H      -6.231410      0.530383      2.078024
  H      -3.211330      0.771465      2.630678
  H      -3.912327      0.136285      1.135132
  H      -4.954726     -1.609688      2.535096
  H      -2.563273     -1.645623      1.571981
  H      -2.117393     -1.921419      4.592115
  H      -1.772607     -0.459570      3.661525
  H      -0.182930     -1.858471      2.201516
  H       0.304254     -1.586676      3.903720
  H      -7.457271     -0.617685      3.686620
  H      -8.890421     -1.400687      4.391258
  H      -9.011119     -0.563132      2.832639
  H      -7.608340     -2.270634      1.717278
  H      -8.942527     -3.070825      2.564622
  H      -7.096528     -3.009666      4.464560
  H      -7.435456     -4.867136      2.257958
  H      -9.170175     -4.954717      3.956766
  H      -8.221463     -6.446501      3.986555
  H      -6.921581     -5.542410      5.982495
  H      -8.043723     -4.147756      6.022039
  H       1.715895     -4.135003      7.216221
  H       1.896554     -5.705448      8.025212
  H       0.745306     -4.488416      8.655900
  H       0.518676     -6.010871      5.986291
  H      -0.446421     -6.320924      7.425804
  H      -0.602974     -3.920310      5.728719
  H      -2.817570     -3.752232      6.501865
  H      -2.523275     -6.612148      7.563208
  H      -2.428144     -5.141465      8.550933
  H      -4.732042     -4.482896      7.724807
  H      -4.829826     -6.058855      6.871186
  N      -4.580336     -2.947505      5.021802
  N      -4.836256     -1.874419      5.536935
  H      -4.612486     -1.118556      4.801164
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.979773644969
  N      -3.271031     -3.340137      2.568166
  C      -2.869291     -4.045787      1.342345
  C      -2.394833     -5.444186      1.691077
  N      -3.366215     -6.072263      2.624045
  C      -4.539059     -6.660603      1.926607
  C      -5.699271     -6.682347      2.907203
  N      -5.803043     -5.345204      3.496921
  Mo     -4.121944     -4.405875      4.002522
  N      -2.828109     -5.315094      5.144594
  C      -1.986727     -6.390567      4.619752
  C      -2.719829     -7.089876      3.497539
  H      -1.747109     -7.123636      5.406640
  H      -1.026919     -5.979277      4.266881
  H      -3.513641     -7.721156      3.914756
  H      -2.048595     -7.731947      2.904013
  H      -6.625060     -6.953565      2.374744
  H      -5.554656     -7.448200      3.688117
  H      -4.797947     -6.003994      1.084762
  H      -4.296017     -7.661072      1.529562
  H      -2.049985     -3.516076      0.833210
  H      -3.710136     -4.084100      0.624331
  H      -1.431463     -5.372976      2.212154
  H      -2.266116     -6.072699      0.794091
  C      -5.356043      1.038647      2.517951
  C      -4.098352      0.231734      2.240028
  N      -4.147721     -1.091858      2.878397
  C      -2.949127     -1.909514      2.585691
  C      -1.839401     -1.559053      3.592763
  C      -0.452182     -2.050716      3.247516
  F      -0.335573     -3.451391      3.455923
  C      -8.335158     -1.205084      3.457608
  C      -7.969930     -2.478334      2.708451
  N      -6.988687     -3.268878      3.475567
  C      -7.111794     -4.710923      3.302217
  C      -8.196814     -5.368304      4.181489
  C      -7.972943     -5.200401      5.673058
  F      -8.938451     -5.948390      6.371676
  C       1.199822     -4.938988      7.715638
  C       0.057631     -5.533773      6.895920
  N      -0.911467     -4.503030      6.524015
  C      -2.326400     -4.728125      6.454904
  C      -2.864101     -5.561413      7.624429
  C      -4.377077     -5.496979      7.702418
  F      -4.819808     -6.124442      8.876907
  H      -5.286278      2.024772      2.040049
  H      -5.499430      1.190007      3.597037
  H      -6.249158      0.535227      2.119696
  H      -3.222287      0.765997      2.637140
  H      -3.937068      0.137354      1.146659
  H      -4.963161     -1.615433      2.543755
  H      -2.574860     -1.643259      1.573446
  H      -2.117232     -1.922070      4.594743
  H      -1.776571     -0.460415      3.659193
  H      -0.191808     -1.862343      2.193203
  H       0.301677     -1.576329      3.892157
  H      -7.435729     -0.638419      3.739693
  H      -8.901899     -1.437168      4.371671
  H      -8.959947     -0.553010      2.835584
  H      -7.533934     -2.236291      1.724639
  H      -8.888537     -3.059017      2.513165
  H      -7.083067     -3.027712      4.463885
  H      -7.402149     -4.874686      2.246882
  H      -9.174409     -4.941740      3.905533
  H      -8.248310     -6.445626      3.957942
  H      -6.981198     -5.563332      5.982246
  H      -8.084269     -4.153452      6.000760
  H       1.738248     -4.165280      7.150124
  H       1.922723     -5.719960      7.989581
  H       0.811186     -4.471017      8.630927
  H       0.474102     -6.056708      6.010830
  H      -0.456624     -6.298576      7.496660
  H      -0.586887     -3.917399      5.757704
  H      -2.814050     -3.742811      6.504368
  H      -2.549284     -6.612599      7.551242
  H      -2.440080     -5.150100      8.552247
  H      -4.730334     -4.453612      7.729051
  H      -4.847649     -6.016491      6.853228
  N      -4.570023     -2.947759      5.026486
  N      -4.807165     -1.860953      5.519509
  H      -4.592144     -1.127632      4.750353
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.979985160765
  N      -3.255370     -3.343095      2.574311
  C      -2.843507     -4.048534      1.351773
  C      -2.385380     -5.453004      1.699156
  N      -3.369089     -6.074533      2.624423
  C      -4.536054     -6.656568      1.914658
  C      -5.707296     -6.680523      2.882577
  N      -5.807750     -5.353779      3.494651
  Mo     -4.127057     -4.411617      3.997791
  N      -2.840240     -5.318976      5.152146
  C      -2.004013     -6.399722      4.628704
  C      -2.736761     -7.095549      3.504537
  H      -1.773467     -7.135375      5.416762
  H      -1.039679     -5.996722      4.277989
  H      -3.539120     -7.717604      3.920809
  H      -2.069417     -7.747072      2.916730
  H      -6.627420     -6.933645      2.332538
  H      -5.584674     -7.461591      3.652238
  H      -4.783983     -5.994421      1.073649
  H      -4.291037     -7.654861      1.513712
  H      -2.012587     -3.524523      0.856123
  H      -3.673402     -4.075958      0.620684
  H      -1.424292     -5.395850      2.226371
  H      -2.258145     -6.081370      0.801894
  C      -5.348284      1.038794      2.490206
  C      -4.088048      0.229520      2.230365
  N      -4.147790     -1.095597      2.866544
  C      -2.941016     -1.911212      2.587788
  C      -1.840459     -1.551674      3.601687
  C      -0.448858     -2.039389      3.266543
  F      -0.326059     -3.439557      3.474263
  C      -8.311399     -1.193246      3.487101
  C      -7.972621     -2.470774      2.732523
  N      -6.992200     -3.274474      3.487060
  C      -7.116739     -4.716152      3.305116
  C      -8.201189     -5.376043      4.183400
  C      -7.975520     -5.219881      5.675803
  F      -8.933259     -5.982256      6.366857
  C       1.207800     -4.900397      7.673022
  C       0.045433     -5.518523      6.899446
  N      -0.930623     -4.494787      6.525240
  C      -2.344711     -4.731996      6.454835
  C      -2.872531     -5.570775      7.626551
  C      -4.387152     -5.514148      7.711357
  F      -4.820941     -6.163318      8.877280
  H      -5.270294      2.023460      2.010854
  H      -5.506738      1.191205      3.568166
  H      -6.236455      0.534543      2.083488
  H      -3.216146      0.760288      2.640580
  H      -3.910659      0.133636      1.140973
  H      -4.958934     -1.620231      2.517159
  H      -2.562340     -1.645069      1.577448
  H      -2.124142     -1.908656      4.603904
  H      -1.779641     -0.452297      3.660804
  H      -0.181613     -1.848479      2.214541
  H       0.297995     -1.560568      3.917340
  H      -7.400527     -0.638385      3.754095
  H      -8.865133     -1.419792      4.410228
  H      -8.940312     -0.532363      2.874516
  H      -7.545596     -2.229671      1.745342
  H      -8.900055     -3.038824      2.544347
  H      -7.077536     -3.042452      4.479819
  H      -7.410887     -4.874198      2.249109
  H      -9.177727     -4.945580      3.908661
  H      -8.257901     -6.451777      3.954113
  H      -6.981951     -5.582644      5.978080
  H      -8.092390     -4.178764      6.015787
  H       1.720285     -4.130477      7.077337
  H       1.947148     -5.671221      7.933623
  H       0.843094     -4.423726      8.594879
  H       0.440858     -6.060761      6.014867
  H      -0.451315     -6.265422      7.534215
  H      -0.606659     -3.910559      5.755812
  H      -2.837769     -3.749507      6.510999
  H      -2.551577     -6.620469      7.547652
  H      -2.444836     -5.160184      8.553808
  H      -4.745779     -4.473969      7.756557
  H      -4.860338     -6.020000      6.856064
  N      -4.574260     -2.951676      5.021456
  N      -4.802958     -1.863359      5.511824
  H      -4.599183     -1.138965      4.722326
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.980215118563
  N      -3.269612     -3.338483      2.578747
  C      -2.871347     -4.046604      1.352179
  C      -2.404297     -5.451226      1.693986
  N      -3.371164     -6.076279      2.635174
  C      -4.536612     -6.678603      1.941420
  C      -5.702844     -6.701618      2.919546
  N      -5.805376     -5.367673      3.517588
  Mo     -4.129356     -4.411355      4.006050
  N      -2.828264     -5.299468      5.156830
  C      -1.981643     -6.370519      4.627315
  C      -2.716931     -7.083709      3.515603
  H      -1.729957     -7.099082      5.416707
  H      -1.026715     -5.952973      4.264471
  H      -3.507424     -7.711483      3.946908
  H      -2.049427     -7.733157      2.925276
  H      -6.624635     -6.963925      2.377514
  H      -5.573037     -7.475089      3.695595
  H      -4.795764     -6.028807      1.094216
  H      -4.282556     -7.678743      1.551082
  H      -2.047777     -3.521799      0.844850
  H      -3.710357     -4.077313      0.631736
  H      -1.435760     -5.391095      2.206104
  H      -2.288015     -6.080570      0.796114
  C      -5.351999      1.050342      2.535370
  C      -4.098379      0.238388      2.256619
  N      -4.150879     -1.085876      2.896608
  C      -2.947886     -1.909018      2.597881
  C      -1.831398     -1.558490      3.597817
  C      -0.450452     -2.067279      3.245921
  F      -0.339057     -3.466355      3.465336
  C      -8.297103     -1.205035      3.487931
  C      -7.931481     -2.467600      2.721702
  N      -6.975228     -3.285312      3.493126
  C      -7.106113     -4.724460      3.295765
  C      -8.218867     -5.380427      4.140188
  C      -8.032175     -5.230382      5.638812
  F      -9.022430     -5.978225      6.297198
  C       1.248475     -4.887811      7.624659
  C       0.043100     -5.523386      6.931943
  N      -0.928528     -4.495700      6.558685
  C      -2.341335     -4.727195      6.465683
  C      -2.887588     -5.575939      7.624890
  C      -4.402918     -5.493364      7.702915
  F      -4.855712     -6.153497      8.856542
  H      -5.278993      2.032128      2.050423
  H      -5.492074      1.207335      3.615257
  H      -6.249465      0.546241      2.147410
  H      -3.217671      0.767216      2.650770
  H      -3.939926      0.137103      1.165599
  H      -4.970009     -1.607254      2.558671
  H      -2.582897     -1.636132      1.584916
  H      -2.106854     -1.902526      4.606253
  H      -1.752062     -0.459510      3.650327
  H      -0.198768     -1.892110      2.188060
  H       0.312837     -1.589472      3.879777
  H      -7.397120     -0.659857      3.804468
  H      -8.884812     -1.450116      4.385279
  H      -8.901325     -0.529313      2.863519
  H      -7.475172     -2.205767      1.752641
  H      -8.850836     -3.033953      2.491568
  H      -7.081606     -3.062893      4.487060
  H      -7.372405     -4.873599      2.231601
  H      -9.183972     -4.941549      3.839730
  H      -8.277814     -6.453975      3.905166
  H      -7.053221     -5.609885      5.967582
  H      -8.142511     -4.189769      5.977595
  H       1.746579     -4.153769      6.972397
  H       1.988015     -5.659106      7.884774
  H       0.932329     -4.366377      8.541309
  H       0.392640     -6.112255      6.057085
  H      -0.437857     -6.230010      7.617219
  H      -0.588158     -3.908049      5.797977
  H      -2.826771     -3.742501      6.534957
  H      -2.584639     -6.629678      7.528054
  H      -2.457802     -5.188125      8.561904
  H      -4.744618     -4.448843      7.761538
  H      -4.881672     -5.975435      6.838043
  N      -4.562877     -2.942173      5.024680
  N      -4.788139     -1.840191      5.483632
  H      -4.581695     -1.147332      4.660144
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.980522481916
  N      -3.261469     -3.339333      2.584391
  C      -2.842493     -4.048948      1.365421
  C      -2.390751     -5.458278      1.711822
  N      -3.373258     -6.081615      2.637211
  C      -4.532252     -6.676481      1.927546
  C      -5.711422     -6.701144      2.893066
  N      -5.809686     -5.372561      3.505626
  Mo     -4.136903     -4.416707      3.999459
  N      -2.843537     -5.302268      5.159405
  C      -2.005102     -6.385802      4.642567
  C      -2.737110     -7.092772      3.525569
  H      -1.769309     -7.114137      5.435960
  H      -1.041756     -5.977275      4.291016
  H      -3.537866     -7.709859      3.951994
  H      -2.071380     -7.751580      2.943430
  H      -6.630328     -6.943041      2.337942
  H      -5.597569     -7.487143      3.658354
  H      -4.779271     -6.023210      1.079040
  H      -4.275728     -7.676071      1.537117
  H      -2.003980     -3.528554      0.878486
  H      -3.667018     -4.073266      0.628901
  H      -1.428845     -5.403541      2.236507
  H      -2.263626     -6.085790      0.814365
  C      -5.356970      1.046550      2.526690
  C      -4.097831      0.240649      2.263067
  N      -4.151924     -1.087019      2.900226
  C      -2.946334     -1.909358      2.601499
  C      -1.827718     -1.555037      3.598321
  C      -0.447702     -2.064446      3.240811
  F      -0.339133     -3.465608      3.448961
  C      -8.275032     -1.198641      3.506482
  C      -7.928484     -2.466907      2.742025
  N      -6.974927     -3.291736      3.505954
  C      -7.110889     -4.727595      3.293221
  C      -8.223057     -5.389457      4.133474
  C      -8.031164     -5.246544      5.632151
  F      -9.019188     -5.998212      6.291276
  C       1.250752     -4.858631      7.583673
  C       0.033803     -5.508351      6.929307
  N      -0.945405     -4.484224      6.561811
  C      -2.357980     -4.725676      6.464210
  C      -2.896234     -5.573106      7.629032
  C      -4.410286     -5.500486      7.715023
  F      -4.854945     -6.174405      8.865507
  H      -5.280587      2.029197      2.043803
  H      -5.512055      1.203394      3.603698
  H      -6.247810      0.539990      2.125648
  H      -3.226715      0.774456      2.669398
  H      -3.926391      0.139955      1.172865
  H      -4.969533     -1.604555      2.555729
  H      -2.584807     -1.635552      1.588296
  H      -2.099300     -1.894925      4.608075
  H      -1.744981     -0.455793      3.652132
  H      -0.200212     -1.885390      2.184219
  H       0.319080     -1.594106      3.875997
  H      -7.368458     -0.658768      3.813981
  H      -8.851307     -1.439905      4.413700
  H      -8.882113     -0.522447      2.889898
  H      -7.477371     -2.211263      1.766522
  H      -8.854562     -3.026608      2.521368
  H      -7.075351     -3.076516      4.500152
  H      -7.379610     -4.864877      2.229938
  H      -9.187874     -4.948328      3.838885
  H      -8.281399     -6.461472      3.891310
  H      -7.051547     -5.626264      5.954526
  H      -8.141017     -4.205446      5.975794
  H       1.721698     -4.127160      6.909122
  H       2.004910     -5.619508      7.829991
  H       0.957882     -4.338279      8.506854
  H       0.366761     -6.110663      6.059702
  H      -0.434964     -6.205104      7.636700
  H      -0.605732     -3.898693      5.797267
  H      -2.844764     -3.742606      6.538063
  H      -2.588967     -6.625636      7.532260
  H      -2.464890     -5.180050      8.562463
  H      -4.758831     -4.457938      7.783976
  H      -4.892080     -5.979157      6.850456
  N      -4.562251     -2.941532      5.016855
  N      -4.769977     -1.837310      5.473261
  H      -4.541742     -1.141221      4.647165
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.980845369958
  N      -3.262819     -3.340067      2.583029
  C      -2.839266     -4.050428      1.365409
  C      -2.389093     -5.459334      1.716446
  N      -3.372602     -6.084088      2.640015
  C      -4.532315     -6.680138      1.930544
  C      -5.710947     -6.710025      2.896266
  N      -5.812046     -5.383364      3.514587
  Mo     -4.140539     -4.419391      3.998482
  N      -2.846353     -5.301536      5.162067
  C      -2.005301     -6.384909      4.649683
  C      -2.737115     -7.092808      3.531709
  H      -1.768726     -7.111799      5.443649
  H      -1.042389     -5.971249      4.301494
  H      -3.538631     -7.709531      3.958571
  H      -2.069308     -7.751774      2.951892
  H      -6.630935     -6.948563      2.341241
  H      -5.592438     -7.499430      3.656534
  H      -4.781836     -6.028262      1.081605
  H      -4.274563     -7.679445      1.539699
  H      -1.998110     -3.530972      0.882278
  H      -3.661687     -4.077811      0.626977
  H      -1.427489     -5.401563      2.241943
  H      -2.258727     -6.086509      0.819030
  C      -5.351992      1.055470      2.528465
  C      -4.096671      0.246053      2.255416
  N      -4.151947     -1.082944      2.892594
  C      -2.946105     -1.909694      2.601267
  C      -1.832709     -1.554831      3.602143
  C      -0.451441     -2.060776      3.246671
  F      -0.343411     -3.463091      3.449967
  C      -8.247716     -1.195809      3.540396
  C      -7.905773     -2.458752      2.761302
  N      -6.969792     -3.302740      3.524204
  C      -7.110225     -4.737408      3.293360
  C      -8.236527     -5.405359      4.109729
  C      -8.066844     -5.278670      5.612722
  F      -9.070939     -6.028283      6.251311
  C       1.268078     -4.834891      7.526164
  C       0.022460     -5.503777      6.955994
  N      -0.958585     -4.484607      6.581426
  C      -2.371486     -4.727193      6.472174
  C      -2.912243     -5.576216      7.632712
  C      -4.421693     -5.495378      7.723094
  F      -4.868172     -6.187509      8.861386
  H      -5.278428      2.037587      2.041878
  H      -5.495881      1.218134      3.607242
  H      -6.247483      0.550644      2.137032
  H      -3.221857      0.776919      2.658710
  H      -3.932645      0.143541      1.164654
  H      -4.969504     -1.598397      2.545064
  H      -2.580578     -1.633392      1.590838
  H      -2.103667     -1.898805      4.611191
  H      -1.752050     -0.456078      3.660765
  H      -0.201806     -1.877778      2.190360
  H       0.311703     -1.595292      3.886064
  H      -7.338848     -0.670653      3.866094
  H      -8.830905     -1.442674      4.440500
  H      -8.842742     -0.506025      2.929410
  H      -7.441951     -2.198442      1.793059
  H      -8.836127     -3.006383      2.522398
  H      -7.070813     -3.093680      4.518078
  H      -7.364971     -4.861931      2.223908
  H      -9.195809     -4.957675      3.807667
  H      -8.292436     -6.475080      3.854114
  H      -7.095579     -5.668810      5.946916
  H      -8.174712     -4.238245      5.964653
  H       1.704844     -4.134231      6.798044
  H       2.033750     -5.586955      7.767488
  H       1.022947     -4.278701      8.441372
  H       0.317788     -6.157319      6.112562
  H      -0.430144     -6.156056      7.717941
  H      -0.613281     -3.895577      5.822110
  H      -2.858310     -3.743576      6.545327
  H      -2.613584     -6.631311      7.528138
  H      -2.477656     -5.191754      8.567060
  H      -4.763312     -4.450419      7.812091
  H      -4.908073     -5.958237      6.850654
  N      -4.548982     -2.931210      5.008915
  N      -4.735440     -1.814620      5.439572
  H      -4.514667     -1.145816      4.570472
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.981254719936
  N      -3.261898     -3.341122      2.585481
  C      -2.827161     -4.052850      1.371546
  C      -2.383119     -5.461025      1.732186
  N      -3.373685     -6.084573      2.648408
  C      -4.531082     -6.680678      1.932525
  C      -5.712453     -6.717170      2.893043
  N      -5.817678     -5.392885      3.518076
  Mo     -4.148097     -4.420903      3.999017
  N      -2.851840     -5.294943      5.168333
  C      -2.014402     -6.385825      4.665433
  C      -2.745514     -7.092563      3.545640
  H      -1.786070     -7.110974      5.462034
  H      -1.048192     -5.976610      4.321929
  H      -3.551365     -7.704663      3.970998
  H      -2.076454     -7.754739      2.970621
  H      -6.632467     -6.952507      2.333242
  H      -5.591789     -7.511626      3.649042
  H      -4.779691     -6.028793      1.083378
  H      -4.270469     -7.679211      1.540785
  H      -1.977888     -3.537187      0.896665
  H      -3.643274     -4.080685      0.625154
  H      -1.425603     -5.401330      2.264759
  H      -2.245776     -6.087973      0.835389
  C      -5.346016      1.057539      2.539418
  C      -4.088567      0.251553      2.263199
  N      -4.144341     -1.082613      2.893700
  C      -2.940958     -1.912330      2.601840
  C      -1.825594     -1.556592      3.598656
  C      -0.446624     -2.061962      3.236718
  F      -0.341093     -3.464332      3.437173
  C      -8.227550     -1.198021      3.572360
  C      -7.890149     -2.455092      2.779863
  N      -6.967772     -3.313886      3.540735
  C      -7.112679     -4.744582      3.291114
  C      -8.252386     -5.417236      4.084341
  C      -8.101389     -5.311854      5.590674
  F      -9.120833     -6.060272      6.209877
  C       1.286475     -4.807915      7.457890
  C       0.009015     -5.485982      6.978075
  N      -0.974882     -4.469454      6.605678
  C      -2.387523     -4.720259      6.485223
  C      -2.927007     -5.575693      7.639651
  C      -4.436079     -5.498012      7.725889
  F      -4.885304     -6.217702      8.848173
  H      -5.275224      2.041689      2.054286
  H      -5.487313      1.220653      3.619137
  H      -6.241247      0.552815      2.146775
  H      -3.214039      0.781233      2.670440
  H      -3.925290      0.151123      1.173553
  H      -4.960381     -1.595985      2.539071
  H      -2.578564     -1.634714      1.590237
  H      -2.089939     -1.903070      4.608928
  H      -1.744989     -0.458949      3.658592
  H      -0.200879     -1.876494      2.178868
  H       0.318648     -1.601322      3.874269
  H      -7.317052     -0.687332      3.908190
  H      -8.814440     -1.447906      4.468754
  H      -8.813775     -0.495289      2.966156
  H      -7.416842     -2.194011      1.816187
  H      -8.825258     -2.990279      2.528289
  H      -7.070989     -3.111709      4.536180
  H      -7.355411     -4.852692      2.216618
  H      -9.207388     -4.961920      3.778366
  H      -8.306478     -6.483204      3.813130
  H      -7.134232     -5.710551      5.935543
  H      -8.207726     -4.275408      5.952433
  H       1.682714     -4.133252      6.681388
  H       2.063769     -5.555046      7.679361
  H       1.100839     -4.218227      8.366802
  H       0.260973     -6.186110      6.158723
  H      -0.417962     -6.095969      7.789071
  H      -0.629908     -3.880223      5.848915
  H      -2.880745     -3.739621      6.554767
  H      -2.625830     -6.627847      7.528615
  H      -2.496282     -5.198814      8.577851
  H      -4.780462     -4.456368      7.838909
  H      -4.919614     -5.939817      6.840172
  N      -4.543558     -2.920362      5.003938
  N      -4.709610     -1.792778      5.403783
  H      -4.476462     -1.144405      4.497757
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.981833478911
  N      -3.265153     -3.341418      2.578853
  C      -2.816656     -4.057410      1.371614
  C      -2.377872     -5.462735      1.747534
  N      -3.376504     -6.083029      2.656299
  C      -4.529817     -6.679474      1.931773
  C      -5.715066     -6.722150      2.884636
  N      -5.827275     -5.401332      3.514415
  Mo     -4.157891     -4.419664      3.995158
  N      -2.856556     -5.281466      5.172065
  C      -2.023237     -6.379915      4.680044
  C      -2.754381     -7.088898      3.559843
  H      -1.803842     -7.102785      5.481119
  H      -1.052753     -5.978743      4.338992
  H      -3.563808     -7.697346      3.984791
  H      -2.083355     -7.753752      2.989952
  H      -6.631870     -6.957285      2.318109
  H      -5.593763     -7.519544      3.637525
  H      -4.775153     -6.026778      1.082539
  H      -4.264676     -7.676832      1.538951
  H      -1.958133     -3.547851      0.904499
  H      -3.624093     -4.086692      0.614994
  H      -1.426591     -5.398569      2.290387
  H      -2.231035     -6.091430      0.852984
  C      -5.337119      1.060269      2.563969
  C      -4.075710      0.262525      2.277630
  N      -4.127541     -1.078365      2.896989
  C      -2.931638     -1.915940      2.593386
  C      -1.805653     -1.565361      3.579321
  C      -0.433622     -2.080918      3.204901
  F      -0.336814     -3.482923      3.405925
  C      -8.199516     -1.196664      3.614323
  C      -7.882253     -2.447023      2.803148
  N      -6.969003     -3.324813      3.551359
  C      -7.119875     -4.752901      3.286523
  C      -8.267339     -5.432679      4.061343
  C      -8.130828     -5.348306      5.568991
  F      -9.162460     -6.093290      6.172959
  C       1.292840     -4.764373      7.405343
  C      -0.012591     -5.449503      7.018977
  N      -1.000590     -4.444030      6.636238
  C      -2.411267     -4.711730      6.502612
  C      -2.943408     -5.586419      7.643885
  C      -4.450486     -5.522542      7.730183
  F      -4.893014     -6.279868      8.830343
  H      -5.273940      2.047486      2.082090
  H      -5.471494      1.221792      3.644451
  H      -6.230922      0.554695      2.172474
  H      -3.200786      0.790839      2.686132
  H      -3.917130      0.166638      1.188103
  H      -4.944004     -1.587250      2.539830
  H      -2.579708     -1.636024      1.578414
  H      -2.060135     -1.913031      4.592103
  H      -1.717792     -0.468159      3.635811
  H      -0.197184     -1.894422      2.145008
  H       0.341822     -1.627719      3.834333
  H      -7.278045     -0.705319      3.954295
  H      -8.786534     -1.453663      4.509141
  H      -8.776225     -0.474393      3.023822
  H      -7.407981     -2.185018      1.840232
  H      -8.826510     -2.966026      2.550976
  H      -7.065953     -3.130258      4.550298
  H      -7.355647     -4.844814      2.207709
  H      -9.219817     -4.972394      3.755599
  H      -8.318392     -6.495075      3.774544
  H      -7.168333     -5.754407      5.921069
  H      -8.232822     -4.313656      5.939791
  H       1.647197     -4.125221      6.578661
  H       2.080577     -5.502112      7.615871
  H       1.166614     -4.132268      8.294462
  H       0.198987     -6.197778      6.233087
  H      -0.408667     -6.008945      7.880859
  H      -0.659260     -3.856813      5.876761
  H      -2.921609     -3.738894      6.569564
  H      -2.632351     -6.633107      7.519353
  H      -2.518122     -5.221338      8.588599
  H      -4.802181     -4.487795      7.876688
  H      -4.929610     -5.940286      6.829159
  N      -4.539716     -2.903311      4.992157
  N      -4.700018     -1.765488      5.352030
  H      -4.445116     -1.154205      4.389086
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.982935545699
  N      -3.266971     -3.344317      2.565011
  C      -2.801428     -4.066242      1.367225
  C      -2.369744     -5.465817      1.764379
  N      -3.380415     -6.079054      2.663912
  C      -4.530923     -6.669323      1.926155
  C      -5.719266     -6.713610      2.868136
  N      -5.838601     -5.396600      3.497643
  Mo     -4.164801     -4.414808      3.989109
  N      -2.863485     -5.268163      5.175029
  C      -2.036970     -6.374566      4.697189
  C      -2.767788     -7.085224      3.573993
  H      -1.830841     -7.097439      5.504440
  H      -1.058638     -5.989539      4.359263
  H      -3.582934     -7.690582      3.994589
  H      -2.093987     -7.752164      3.010305
  H      -6.629913     -6.955427      2.293606
  H      -5.598439     -7.508939      3.622608
  H      -4.766931     -6.012095      1.077783
  H      -4.265850     -7.665724      1.530514
  H      -1.930373     -3.567377      0.908297
  H      -3.596205     -4.094632      0.596724
  H      -1.428960     -5.396475      2.323688
  H      -2.208988     -6.096410      0.872760
  C      -5.328027      1.050256      2.586234
  C      -4.057080      0.268359      2.292070
  N      -4.102086     -1.081457      2.897441
  C      -2.916005     -1.925710      2.576051
  C      -1.775852     -1.582478      3.548007
  C      -0.412130     -2.103557      3.152336
  F      -0.321744     -3.504548      3.346107
  C      -8.180025     -1.190380      3.669941
  C      -7.897353     -2.433835      2.836171
  N      -6.974922     -3.324278      3.555778
  C      -7.129958     -4.748379      3.279066
  C      -8.276996     -5.440055      4.045008
  C      -8.143415     -5.383605      5.552106
  F      -9.177361     -6.130054      6.148230
  C       1.283985     -4.702023      7.379493
  C      -0.043733     -5.388533      7.072705
  N      -1.038150     -4.403407      6.667961
  C      -2.442944     -4.704132      6.526397
  C      -2.959135     -5.612258      7.646877
  C      -4.468798     -5.582922      7.726586
  F      -4.895042     -6.395428      8.793130
  H      -5.276621      2.038410      2.104980
  H      -5.458419      1.212031      3.667198
  H      -6.215834      0.538952      2.193878
  H      -3.182990      0.796742      2.699566
  H      -3.902539      0.175069      1.204074
  H      -4.920719     -1.587948      2.537016
  H      -2.579704     -1.642138      1.557070
  H      -2.015835     -1.942590      4.561258
  H      -1.685285     -0.484498      3.604368
  H      -0.189591     -1.905820      2.091486
  H       0.376192     -1.658726      3.772158
  H      -7.240757     -0.716181      3.992061
  H      -8.751949     -1.453776      4.573572
  H      -8.758849     -0.449101      3.106158
  H      -7.442688     -2.175373      1.864948
  H      -8.855109     -2.938252      2.609106
  H      -7.051966     -3.140001      4.561439
  H      -7.368917     -4.822735      2.197584
  H      -9.231867     -4.976773      3.749051
  H      -8.324694     -6.497258      3.738894
  H      -7.180415     -5.791732      5.904266
  H      -8.240552     -4.353109      5.934653
  H       1.604556     -4.101646      6.509351
  H       2.079959     -5.430645      7.588827
  H       1.207486     -4.019438      8.237541
  H       0.136818     -6.181037      6.322614
  H      -0.408517     -5.899044      7.975066
  H      -0.711330     -3.828392      5.896269
  H      -2.987142     -3.748532      6.583220
  H      -2.621426     -6.648960      7.508313
  H      -2.547724     -5.259442      8.602874
  H      -4.842758     -4.563665      7.917897
  H      -4.933564     -5.970599      6.803511
  N      -4.529897     -2.877968      4.978731
  N      -4.657940     -1.732951      5.302625
  H      -4.358361     -1.157615      4.266314
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.984122455576
  N      -3.265973     -3.349656      2.550027
  C      -2.791461     -4.075309      1.358158
  C      -2.364454     -5.467775      1.772933
  N      -3.384206     -6.069217      2.669420
  C      -4.532916     -6.654594      1.921478
  C      -5.721580     -6.699130      2.853811
  N      -5.852345     -5.387714      3.480620
  Mo     -4.170624     -4.407261      3.985273
  N      -2.872090     -5.251889      5.181355
  C      -2.051276     -6.361232      4.712755
  C      -2.778927     -7.075543      3.585696
  H      -1.856112     -7.086682      5.524497
  H      -1.066593     -5.994372      4.374063
  H      -3.599012     -7.679123      3.999733
  H      -2.102561     -7.744017      3.028512
  H      -6.621798     -6.955812      2.271182
  H      -5.602521     -7.488320      3.612838
  H      -4.760196     -5.992050      1.074571
  H      -4.269218     -7.649977      1.522714
  H      -1.910920     -3.587555      0.900583
  H      -3.576888     -4.100005      0.576919
  H      -1.432465     -5.396154      2.345496
  H      -2.195891     -6.101684      0.884630
  C      -5.308559      1.037347      2.623227
  C      -4.028741      0.271634      2.321404
  N      -4.067775     -1.090953      2.903532
  C      -2.891341     -1.942257      2.557908
  C      -1.733875     -1.606963      3.514572
  C      -0.378718     -2.128071      3.090198
  F      -0.290821     -3.526112      3.273595
  C      -8.178555     -1.189147      3.718105
  C      -7.928395     -2.423376      2.863166
  N      -6.990800     -3.321024      3.554999
  C      -7.143452     -4.740643      3.271753
  C      -8.283410     -5.446072      4.037184
  C      -8.148528     -5.419317      5.542972
  F      -9.179246     -6.172951      6.129775
  C       1.268621     -4.648587      7.372047
  C      -0.079259     -5.322718      7.124339
  N      -1.075000     -4.355260      6.694085
  C      -2.471258     -4.690218      6.552926
  C      -2.970476     -5.631183      7.650790
  C      -4.483519     -5.643934      7.722056
  F      -4.887261     -6.510183      8.755078
  H      -5.267695      2.025012      2.143202
  H      -5.437120      1.196498      3.704496
  H      -6.189043      0.519669      2.226120
  H      -3.154534      0.794726      2.729536
  H      -3.876561      0.183962      1.235113
  H      -4.889836     -1.595387      2.540120
  H      -2.573584     -1.653548      1.535035
  H      -1.957262     -1.984356      4.526816
  H      -1.644293     -0.507122      3.572667
  H      -0.172083     -1.915164      2.028131
  H       0.422588     -1.685390      3.698608
  H      -7.221975     -0.725943      4.015512
  H      -8.736418     -1.458706      4.630533
  H      -8.762858     -0.431786      3.179954
  H      -7.494702     -2.165619      1.884410
  H      -8.896321     -2.916286      2.664467
  H      -7.050676     -3.148550      4.567803
  H      -7.392299     -4.802366      2.189712
  H      -9.242962     -4.982715      3.753235
  H      -8.328716     -6.497634      3.713008
  H      -7.186469     -5.830802      5.892408
  H      -8.242009     -4.396115      5.939970
  H       1.570134     -4.086139      6.469213
  H       2.067231     -5.372156      7.588515
  H       1.228345     -3.918561      8.193625
  H       0.072079     -6.150900      6.404942
  H      -0.418555     -5.785638      8.057987
  H      -0.770122     -3.793243      5.907544
  H      -3.050307     -3.753597      6.592506
  H      -2.600857     -6.655006      7.499750
  H      -2.574390     -5.288161      8.618588
  H      -4.883420     -4.643661      7.957243
  H      -4.928711     -6.004784      6.777213
  N      -4.530252     -2.846550      4.963769
  N      -4.632490     -1.695341      5.236954
  H      -4.281634     -1.171278      4.098303
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.985239240742
  N      -3.252621     -3.348610      2.555755
  C      -2.783825     -4.073125      1.362733
  C      -2.357925     -5.463326      1.772267
  N      -3.383432     -6.050468      2.670139
  C      -4.530999     -6.620980      1.914115
  C      -5.720942     -6.658553      2.841207
  N      -5.854971     -5.356592      3.471748
  Mo     -4.163393     -4.395552      3.998848
  N      -2.880156     -5.257870      5.192924
  C      -2.062651     -6.358393      4.714633
  C      -2.786236     -7.066893      3.581755
  H      -1.870986     -7.095767      5.521868
  H      -1.074037     -6.009490      4.370144
  H      -3.612113     -7.667448      3.985231
  H      -2.114945     -7.737343      3.023505
  H      -6.607338     -6.924284      2.249908
  H      -5.619802     -7.444662      3.602683
  H      -4.743304     -5.946478      1.071982
  H      -4.274550     -7.615042      1.510131
  H      -1.901602     -3.591505      0.898018
  H      -3.566887     -4.084829      0.577622
  H      -1.429263     -5.404719      2.350776
  H      -2.193502     -6.097705      0.883991
  C      -5.293682      1.014740      2.572138
  C      -4.004727      0.255842      2.301216
  N      -4.051351     -1.110511      2.870408
  C      -2.865395     -1.956051      2.546151
  C      -1.718731     -1.607683      3.513702
  C      -0.358109     -2.122376      3.104310
  F      -0.265769     -3.512781      3.296977
  C      -8.220153     -1.174362      3.713222
  C      -7.988635     -2.416171      2.872662
  N      -7.019734     -3.293640      3.556478
  C      -7.150776     -4.708788      3.279752
  C      -8.264109     -5.435019      4.069425
  C      -8.104323     -5.424032      5.574818
  F      -9.104347     -6.205199      6.163960
  C       1.259565     -4.648153      7.393628
  C      -0.088718     -5.313375      7.112981
  N      -1.084465     -4.342817      6.688954
  C      -2.469076     -4.695157      6.569078
  C      -2.961370     -5.651414      7.658217
  C      -4.483801     -5.700870      7.721129
  F      -4.865851     -6.587044      8.746259
  H      -5.242947      1.993894      2.088040
  H      -5.455109      1.173424      3.646833
  H      -6.156407      0.486736      2.149298
  H      -3.140773      0.774106      2.724522
  H      -3.824637      0.163787      1.219655
  H      -4.867390     -1.623856      2.498654
  H      -2.539257     -1.675269      1.526463
  H      -1.960297     -1.985002      4.521326
  H      -1.636387     -0.504857      3.560663
  H      -0.136037     -1.909395      2.044836
  H       0.433376     -1.656969      3.718916
  H      -7.254376     -0.692400      3.962476
  H      -8.756953     -1.431977      4.643712
  H      -8.829458     -0.430702      3.179287
  H      -7.580820     -2.165525      1.882812
  H      -8.956786     -2.916404      2.712929
  H      -7.076879     -3.131236      4.572441
  H      -7.424741     -4.773626      2.204541
  H      -9.236001     -4.982902      3.800297
  H      -8.307421     -6.483659      3.739685
  H      -7.138316     -5.829661      5.904197
  H      -8.204485     -4.411343      5.984944
  H       1.586060     -4.070034      6.514355
  H       2.050794     -5.381453      7.609475
  H       1.194660     -3.921441      8.218978
  H       0.062291     -6.122526      6.359650
  H      -0.426535     -5.797024      8.028448
  H      -0.807482     -3.776724      5.890333
  H      -3.064569     -3.770290      6.593239
  H      -2.567322     -6.666618      7.506347
  H      -2.572555     -5.304492      8.632862
  H      -4.908126     -4.713846      7.967974
  H      -4.906773     -6.063173      6.767137
  N      -4.572418     -2.841461      5.007322
  N      -4.667846     -1.702389      5.286349
  H      -4.277213     -1.168889      4.081541
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.987940021958
  N      -3.243016     -3.349421      2.544428
  C      -2.749936     -4.087928      1.368681
  C      -2.338475     -5.481571      1.793027
  N      -3.380431     -6.062722      2.676445
  C      -4.522426     -6.622681      1.904308
  C      -5.727576     -6.647585      2.817848
  N      -5.849652     -5.341455      3.449505
  Mo     -4.157442     -4.398194      3.989146
  N      -2.893606     -5.263711      5.196527
  C      -2.081184     -6.377411      4.734465
  C      -2.800510     -7.082255      3.596258
  H      -1.905401     -7.114520      5.543682
  H      -1.081848     -6.039075      4.404089
  H      -3.636216     -7.674346      3.995604
  H      -2.130062     -7.761152      3.044743
  H      -6.613726     -6.897951      2.217080
  H      -5.643928     -7.440372      3.576716
  H      -4.712768     -5.947121      1.059400
  H      -4.267187     -7.619775      1.506336
  H      -1.855078     -3.613795      0.926040
  H      -3.513952     -4.102307      0.566625
  H      -1.418463     -5.419460      2.387156
  H      -2.157940     -6.122826      0.912398
  C      -5.306684      1.008577      2.573161
  C      -4.012900      0.257451      2.304513
  N      -4.057787     -1.118103      2.860934
  C      -2.860918     -1.958665      2.534861
  C      -1.719409     -1.614286      3.506315
  C      -0.358154     -2.136297      3.098553
  F      -0.271788     -3.532007      3.274859
  C      -8.204224     -1.148725      3.749212
  C      -8.003320     -2.399278      2.912015
  N      -7.016195     -3.273409      3.564599
  C      -7.146490     -4.690258      3.270689
  C      -8.257681     -5.431396      4.055954
  C      -8.085628     -5.436728      5.559614
  F      -9.084801     -6.227381      6.143640
  C       1.240021     -4.584867      7.340065
  C      -0.108465     -5.274083      7.131029
  N      -1.120367     -4.323753      6.699280
  C      -2.502332     -4.700341      6.573369
  C      -2.977064     -5.667009      7.662868
  C      -4.496057     -5.747935      7.724133
  F      -4.858206     -6.668106      8.723059
  H      -5.253710      1.993011      2.093727
  H      -5.476583      1.162511      3.646386
  H      -6.166224      0.481828      2.141688
  H      -3.150195      0.776157      2.740649
  H      -3.826238      0.168028      1.222828
  H      -4.869465     -1.628629      2.475562
  H      -2.540886     -1.662640      1.517786
  H      -1.966347     -1.995195      4.510951
  H      -1.629779     -0.512248      3.559696
  H      -0.135408     -1.911471      2.043679
  H       0.433670     -1.686774      3.720488
  H      -7.233714     -0.665577      3.970281
  H      -8.703157     -1.400195      4.699996
  H      -8.834411     -0.411642      3.231341
  H      -7.630571     -2.155036      1.908333
  H      -8.978743     -2.902194      2.784596
  H      -7.048268     -3.121825      4.582010
  H      -7.423815     -4.743370      2.195192
  H      -9.231396     -4.979486      3.800617
  H      -8.298548     -6.476174      3.712728
  H      -7.114703     -5.842290      5.877492
  H      -8.184688     -4.427973      5.980783
  H       1.535739     -4.035860      6.429716
  H       2.040709     -5.306480      7.552555
  H       1.198567     -3.836050      8.145245
  H       0.029164     -6.111161      6.407800
  H      -0.421768     -5.725759      8.074328
  H      -0.844511     -3.772019      5.890149
  H      -3.110955     -3.784099      6.603711
  H      -2.566640     -6.676230      7.505822
  H      -2.595456     -5.319723      8.639723
  H      -4.942402     -4.780787      7.992355
  H      -4.915490     -6.093731      6.766906
  N      -4.541852     -2.821699      4.999326
  N      -4.604660     -1.685067      5.282011
  H      -4.166166     -1.193614      4.018302
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.989782723679
  N      -3.216939     -3.361162      2.515076
  C      -2.722614     -4.112702      1.350155
  C      -2.321218     -5.512191      1.780020
  N      -3.368190     -6.080667      2.665304
  C      -4.510933     -6.635936      1.893035
  C      -5.729995     -6.638539      2.801897
  N      -5.831574     -5.317636      3.421152
  Mo     -4.139493     -4.400077      3.964224
  N      -2.904727     -5.270719      5.190015
  C      -2.091113     -6.396963      4.740839
  C      -2.801629     -7.099590      3.596832
  H      -1.927465     -7.132071      5.549210
  H      -1.085053     -6.052881      4.427221
  H      -3.645002     -7.685847      3.994808
  H      -2.131046     -7.786747      3.051793
  H      -6.627287     -6.873678      2.202065
  H      -5.658473     -7.435223      3.565207
  H      -4.686817     -5.964607      1.042700
  H      -4.261876     -7.639095      1.505949
  H      -1.830189     -3.637954      0.917431
  H      -3.482091     -4.136346      0.547631
  H      -1.398187     -5.443764      2.372929
  H      -2.141574     -6.171596      0.913693
  C      -5.283234      1.027805      2.630214
  C      -3.997531      0.268338      2.359619
  N      -4.042891     -1.128386      2.883450
  C      -2.831472     -1.968607      2.527756
  C      -1.700549     -1.644185      3.518529
  C      -0.332528     -2.167777      3.110308
  F      -0.249328     -3.575629      3.249591
  C      -8.287454     -1.148546      3.730083
  C      -8.067790     -2.422351      2.925212
  N      -7.033214     -3.244795      3.554748
  C      -7.138075     -4.674458      3.262592
  C      -8.224675     -5.424463      4.081012
  C      -8.007230     -5.406046      5.577828
  F      -8.992139     -6.217513      6.184278
  C       1.204958     -4.546099      7.332828
  C      -0.110193     -5.274024      7.090273
  N      -1.136524     -4.327139      6.664859
  C      -2.525088     -4.700509      6.545917
  C      -2.993008     -5.646744      7.655805
  C      -4.506300     -5.732273      7.723565
  F      -4.868061     -6.648156      8.722437
  H      -5.214075      2.025403      2.171223
  H      -5.464804      1.159054      3.704816
  H      -6.146589      0.519673      2.179804
  H      -3.131652      0.774473      2.819816
  H      -3.804992      0.196481      1.276706
  H      -4.856598     -1.631143      2.487520
  H      -2.514935     -1.645440      1.515645
  H      -1.961029     -2.039261      4.512291
  H      -1.604919     -0.544789      3.604643
  H      -0.105181     -1.924524      2.062305
  H       0.453641     -1.742604      3.750042
  H      -7.340369     -0.618767      3.909473
  H      -8.730668     -1.374831      4.710754
  H      -8.974057     -0.469123      3.206649
  H      -7.743644     -2.190914      1.900178
  H      -9.030397     -2.967250      2.835948
  H      -7.045483     -3.085668      4.565026
  H      -7.433318     -4.747692      2.193942
  H      -9.207019     -4.990300      3.850884
  H      -8.259777     -6.474837      3.752447
  H      -7.023393     -5.800198      5.869936
  H      -8.115010     -4.393827      5.998162
  H       1.519216     -3.983807      6.438446
  H       2.005290     -5.258888      7.564457
  H       1.112383     -3.820048      8.154387
  H       0.061663     -6.089551      6.358341
  H      -0.442812     -5.754969      8.026425
  H      -0.848742     -3.788721      5.857577
  H      -3.122346     -3.782263      6.591911
  H      -2.584921     -6.662992      7.507299
  H      -2.613164     -5.285002      8.623377
  H      -4.957058     -4.765851      7.975611
  H      -4.933126     -6.089751      6.781998
  N      -4.529356     -2.788457      4.948663
  N      -4.613858     -1.650581      5.233958
  H      -4.221260     -1.143185      3.917239
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.989911899555
  N      -3.207924     -3.353233      2.516591
  C      -2.711393     -4.115778      1.357541
  C      -2.310568     -5.526459      1.781271
  N      -3.356471     -6.103044      2.664625
  C      -4.499373     -6.655328      1.897275
  C      -5.729444     -6.648046      2.810082
  N      -5.806509     -5.313153      3.428176
  Mo     -4.124062     -4.409831      3.960524
  N      -2.900812     -5.292433      5.185786
  C      -2.085170     -6.430435      4.737594
  C      -2.794483     -7.122374      3.594632
  H      -1.925020     -7.160571      5.539641
  H      -1.080705     -6.069804      4.440003
  H      -3.637504     -7.702399      3.997044
  H      -2.127340     -7.813154      3.045989
  H      -6.644350     -6.855799      2.216696
  H      -5.661873     -7.456591      3.569627
  H      -4.675760     -5.987642      1.044505
  H      -4.251670     -7.660636      1.513715
  H      -1.826488     -3.627079      0.930224
  H      -3.476465     -4.156261      0.560614
  H      -1.379692     -5.453040      2.362685
  H      -2.133652     -6.193114      0.920879
  C      -5.301444      1.064868      2.579343
  C      -4.023651      0.293537      2.311133
  N      -4.070883     -1.098368      2.854521
  C      -2.842838     -1.945377      2.533356
  C      -1.736740     -1.606344      3.541424
  C      -0.360061     -2.126487      3.156935
  F      -0.271693     -3.540456      3.297796
  C      -8.287920     -1.132895      3.697530
  C      -8.053677     -2.431944      2.929699
  N      -7.014128     -3.238875      3.567183
  C      -7.117823     -4.677131      3.271499
  C      -8.208523     -5.420289      4.089187
  C      -7.978151     -5.371207      5.586536
  F      -8.962639     -6.184022      6.209393
  C       1.201903     -4.573421      7.312782
  C      -0.082104     -5.339718      7.055235
  N      -1.124132     -4.383095      6.658032
  C      -2.522882     -4.735756      6.521300
  C      -2.995190     -5.656714      7.650798
  C      -4.502880     -5.708570      7.733412
  F      -4.893808     -6.595916      8.749165
  H      -5.223719      2.068182      2.125243
  H      -5.485804      1.193734      3.654541
  H      -6.173080      0.566010      2.133336
  H      -3.159521      0.805368      2.778221
  H      -3.829343      0.218025      1.226071
  H      -4.886408     -1.599045      2.471506
  H      -2.510508     -1.622176      1.525309
  H      -2.011804     -1.984867      4.534856
  H      -1.639565     -0.512573      3.634827
  H      -0.120671     -1.897970      2.108468
  H       0.410193     -1.704590      3.809438
  H      -7.357603     -0.586631      3.869677
  H      -8.713439     -1.334979      4.687824
  H      -8.989193     -0.485572      3.155767
  H      -7.738379     -2.210951      1.893408
  H      -9.009541     -2.996130      2.843719
  H      -7.024187     -3.071357      4.566422
  H      -7.404706     -4.760936      2.204370
  H      -9.189996     -4.990433      3.857833
  H      -8.240792     -6.475569      3.773839
  H      -6.988229     -5.762413      5.868322
  H      -8.090517     -4.349789      6.000307
  H       1.513554     -3.991433      6.431891
  H       2.007417     -5.281108      7.543289
  H       1.077957     -3.886539      8.161487
  H       0.115536     -6.136523      6.316795
  H      -0.424308     -5.849794      7.983018
  H      -0.800474     -3.835160      5.863393
  H      -3.091597     -3.803770      6.604790
  H      -2.615948     -6.684174      7.507261
  H      -2.599163     -5.285619      8.603439
  H      -4.932059     -4.724086      7.958380
  H      -4.955746     -6.077103      6.811169
  N      -4.518955     -2.821374      4.966679
  N      -4.646740     -1.691055      5.303413
  H      -4.314835     -1.140910      4.037702
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.995196863428
  N      -3.206028     -3.350427      2.532810
  C      -2.712473     -4.103089      1.365169
  C      -2.317174     -5.509038      1.787856
  N      -3.368932     -6.078965      2.669992
  C      -4.514617     -6.618322      1.895846
  C      -5.738456     -6.606593      2.798730
  N      -5.823656     -5.286921      3.426223
  Mo     -4.130630     -4.401911      3.980676
  N      -2.906518     -5.297472      5.201510
  C      -2.100013     -6.426055      4.738245
  C      -2.814605     -7.108343      3.591336
  H      -1.939628     -7.165771      5.540714
  H      -1.097802     -6.080207      4.429245
  H      -3.661033     -7.683830      3.983915
  H      -2.153267     -7.797586      3.040058
  H      -6.635048     -6.817689      2.193557
  H      -5.685267     -7.409716      3.554601
  H      -4.686463     -5.943770      1.043796
  H      -4.276612     -7.622642      1.506546
  H      -1.819715     -3.620180      0.926623
  H      -3.480474     -4.130399      0.564276
  H      -1.391636     -5.452219      2.372024
  H      -2.146150     -6.167255      0.919872
  C      -5.306446      1.022470      2.514119
  C      -4.011922      0.271367      2.271979
  N      -4.061447     -1.112992      2.818525
  C      -2.831188     -1.956155      2.534188
  C      -1.732617     -1.588655      3.541087
  C      -0.355332     -2.092714      3.171883
  F      -0.260987     -3.490268      3.336305
  C      -8.282166     -1.113608      3.703042
  C      -8.077531     -2.408427      2.936646
  N      -7.029528     -3.229149      3.570044
  C      -7.133478     -4.654533      3.279506
  C      -8.211161     -5.410842      4.094491
  C      -7.981863     -5.394674      5.595542
  F      -8.943568     -6.218304      6.211195
  C       1.220130     -4.581872      7.337060
  C      -0.088017     -5.322118      7.078108
  N      -1.127753     -4.370379      6.675896
  C      -2.515271     -4.746983      6.553965
  C      -2.970219     -5.691642      7.666590
  C      -4.481745     -5.782510      7.746933
  F      -4.843882     -6.695056      8.760014
  H      -5.234230      2.015461      2.050182
  H      -5.511329      1.159415      3.585418
  H      -6.158224      0.504299      2.055118
  H      -3.165260      0.785587      2.741513
  H      -3.795246      0.185075      1.196443
  H      -4.867909     -1.627661      2.430554
  H      -2.495432     -1.644970      1.528129
  H      -2.012207     -1.960670      4.537226
  H      -1.645037     -0.491997      3.612440
  H      -0.103490     -1.872302      2.122259
  H       0.405942     -1.642292      3.824789
  H      -7.328530     -0.578026      3.846097
  H      -8.709200     -1.316589      4.698255
  H      -8.978948     -0.450025      3.174412
  H      -7.769316     -2.193609      1.896740
  H      -9.039348     -2.951070      2.875847
  H      -7.037428     -3.073000      4.577541
  H      -7.430444     -4.727395      2.214658
  H      -9.201380     -4.980781      3.867466
  H      -8.240777     -6.459207      3.761299
  H      -6.991923     -5.792900      5.872572
  H      -8.095698     -4.387760      6.028146
  H       1.535043     -4.008548      6.451646
  H       2.028718     -5.288014      7.573782
  H       1.107541     -3.879223      8.171877
  H       0.087577     -6.125657      6.335412
  H      -0.409544     -5.812139      8.004065
  H      -0.840689     -3.817821      5.859492
  H      -3.108500     -3.821708      6.629408
  H      -2.564983     -6.700689      7.513831
  H      -2.578131     -5.320040      8.625799
  H      -4.937228     -4.806581      7.996453
  H      -4.911715     -6.152908      6.799651
  N      -4.536651     -2.831572      5.011673
  N      -4.644848     -1.710255      5.316590
  H      -4.247161     -1.196681      3.950465
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.997425681959
  N      -3.176986     -3.364502      2.531438
  C      -2.677596     -4.112500      1.366048
  C      -2.305007     -5.520108      1.790522
  N      -3.372365     -6.074809      2.662845
  C      -4.518576     -6.599284      1.876439
  C      -5.753108     -6.567548      2.758136
  N      -5.828150     -5.252322      3.392099
  Mo     -4.130172     -4.399849      3.970123
  N      -2.923190     -5.307872      5.203742
  C      -2.125667     -6.441633      4.744216
  C      -2.841879     -7.114884      3.589900
  H      -1.975764     -7.185352      5.550998
  H      -1.118464     -6.104253      4.437372
  H      -3.702201     -7.679977      3.974285
  H      -2.185367     -7.813430      3.045563
  H      -6.637468     -6.757198      2.134080
  H      -5.732568     -7.374285      3.507507
  H      -4.669666     -5.923736      1.021387
  H      -4.293040     -7.608120      1.491425
  H      -1.775133     -3.640536      0.940773
  H      -3.433397     -4.126633      0.555716
  H      -1.384577     -5.477668      2.384246
  H      -2.135241     -6.181129      0.924590
  C      -5.308573      0.972992      2.504027
  C      -4.002137      0.234183      2.290914
  N      -4.053363     -1.160189      2.811067
  C      -2.805554     -1.978598      2.541701
  C      -1.729751     -1.610327      3.574200
  C      -0.339733     -2.099148      3.230267
  F      -0.239488     -3.498463      3.373696
  C      -8.338975     -1.102844      3.688382
  C      -8.137225     -2.406292      2.943440
  N      -7.052565     -3.195740      3.552587
  C      -7.143632     -4.622914      3.275142
  C      -8.188623     -5.385245      4.126846
  C      -7.914792     -5.371406      5.619042
  F      -8.840938     -6.217980      6.256528
  C       1.203089     -4.553196      7.335703
  C      -0.092334     -5.298854      7.028324
  N      -1.137763     -4.353622      6.638828
  C      -2.522068     -4.745800      6.541204
  C      -2.955880     -5.683852      7.670283
  C      -4.465200     -5.810592      7.753402
  F      -4.794180     -6.724955      8.772314
  H      -5.228234      1.972888      2.057771
  H      -5.545062      1.090543      3.569808
  H      -6.144343      0.455500      2.008060
  H      -3.172598      0.745376      2.794851
  H      -3.751381      0.163446      1.221053
  H      -4.838186     -1.685596      2.394336
  H      -2.460268     -1.656598      1.542557
  H      -2.027064     -1.997867      4.559554
  H      -1.651759     -0.512093      3.660012
  H      -0.063769     -1.858190      2.191139
  H       0.403018     -1.654381      3.909561
  H      -7.391400     -0.543070      3.779184
  H      -8.723858     -1.284643      4.704378
  H      -9.073051     -0.471646      3.167489
  H      -7.870880     -2.208591      1.892989
  H      -9.093074     -2.962401      2.924828
  H      -7.048942     -3.037209      4.564257
  H      -7.466302     -4.705748      2.218506
  H      -9.188570     -4.965053      3.930317
  H      -8.219598     -6.435026      3.798615
  H      -6.913662     -5.757563      5.866960
  H      -8.034479     -4.372067      6.061727
  H       1.535494     -3.950273      6.476049
  H       2.010672     -5.260144      7.572036
  H       1.059953     -3.875985      8.187823
  H       0.101006     -6.077249      6.259373
  H      -0.419716     -5.821200      7.934021
  H      -0.871967     -3.814705      5.811268
  H      -3.120689     -3.826147      6.617667
  H      -2.528989     -6.687234      7.530661
  H      -2.569258     -5.292105      8.624933
  H      -4.946403     -4.849016      7.998823
  H      -4.883873     -6.198968      6.807191
  N      -4.542115     -2.809975      4.988323
  N      -4.620995     -1.693650      5.302377
  H      -4.202560     -1.140582      3.888144
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.997259725818
  N      -3.157731     -3.364796      2.533649
  C      -2.661397     -4.116002      1.368365
  C      -2.297852     -5.527642      1.795536
  N      -3.371428     -6.079220      2.664091
  C      -4.518120     -6.592754      1.872648
  C      -5.760913     -6.544932      2.744151
  N      -5.823232     -5.223147      3.370293
  Mo     -4.122778     -4.399816      3.967246
  N      -2.933376     -5.321167      5.210208
  C      -2.138703     -6.460393      4.751890
  C      -2.854198     -7.124257      3.592903
  H      -1.997589     -7.206265      5.554359
  H      -1.128986     -6.124076      4.453242
  H      -3.722670     -7.681506      3.972991
  H      -2.200549     -7.828893      3.051709
  H      -6.646179     -6.723410      2.111541
  H      -5.755542     -7.352944      3.497152
  H      -4.654917     -5.920684      1.014418
  H      -4.301604     -7.606197      1.493777
  H      -1.756574     -3.649150      0.947521
  H      -3.414350     -4.127378      0.557421
  H      -1.375645     -5.489377      2.389624
  H      -2.129776     -6.190874      0.930808
  C      -5.279531      1.000071      2.475074
  C      -3.970850      0.259504      2.274548
  N      -4.025449     -1.136709      2.804817
  C      -2.776335     -1.979488      2.549121
  C      -1.715912     -1.612033      3.595955
  C      -0.317521     -2.091429      3.256087
  F      -0.212529     -3.497903      3.374683
  C      -8.400497     -1.090767      3.665686
  C      -8.199745     -2.424393      2.959363
  N      -7.076686     -3.171794      3.541053
  C      -7.147887     -4.607144      3.275347
  C      -8.169935     -5.377755      4.151118
  C      -7.861487     -5.369174      5.633767
  F      -8.770299     -6.234238      6.288261
  C       1.190148     -4.529652      7.315960
  C      -0.092618     -5.296416      7.010403
  N      -1.153139     -4.356941      6.637806
  C      -2.534590     -4.765171      6.543224
  C      -2.951633     -5.709429      7.676808
  C      -4.458274     -5.852566      7.765360
  F      -4.775420     -6.781166      8.773216
  H      -5.199137      1.999114      2.026680
  H      -5.523902      1.120589      3.538826
  H      -6.108848      0.481686      1.975946
  H      -3.142913      0.769658      2.783619
  H      -3.715678      0.177696      1.209067
  H      -4.824509     -1.662411      2.405929
  H      -2.420046     -1.653813      1.555701
  H      -2.018897     -2.014860      4.575192
  H      -1.645998     -0.512682      3.696189
  H      -0.032091     -1.829619      2.223295
  H       0.414303     -1.657983      3.951777
  H      -7.473293     -0.504184      3.685568
  H      -8.732175     -1.233937      4.705878
  H      -9.172719     -0.500593      3.155570
  H      -7.982984     -2.259752      1.889250
  H      -9.143929     -3.002305      2.999278
  H      -7.055584     -3.005146      4.552217
  H      -7.487861     -4.702164      2.223696
  H      -9.175535     -4.966131      3.980721
  H      -8.201639     -6.427423      3.823362
  H      -6.853259     -5.747417      5.855417
  H      -7.980298     -4.372635      6.088186
  H       1.522553     -3.927393      6.456441
  H       2.002245     -5.230434      7.562228
  H       1.028927     -3.846610      8.165717
  H       0.110798     -6.070400      6.239308
  H      -0.414894     -5.831554      7.917076
  H      -0.893793     -3.831021      5.809151
  H      -3.142451     -3.854614      6.634027
  H      -2.513493     -6.711975      7.538347
  H      -2.567104     -5.312610      8.628569
  H      -4.947143     -4.899753      8.021975
  H      -4.879345     -6.233247      6.822668
  N      -4.554986     -2.808420      4.989457
  N      -4.674129     -1.692002      5.305052
  H      -4.234065     -1.183878      3.793403
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.000262740897
  N      -3.146271     -3.370098      2.527454
  C      -2.637492     -4.128701      1.370278
  C      -2.285910     -5.544143      1.808091
  N      -3.376603     -6.089829      2.659211
  C      -4.517640     -6.590553      1.850481
  C      -5.773055     -6.538446      2.707015
  N      -5.831618     -5.212724      3.336935
  Mo     -4.130365     -4.403089      3.950453
  N      -2.954714     -5.333397      5.205396
  C      -2.172227     -6.490034      4.757224
  C      -2.883566     -7.143250      3.590503
  H      -2.051907     -7.234935      5.558932
  H      -1.154827     -6.168592      4.471392
  H      -3.762343     -7.688891      3.958150
  H      -2.231653     -7.855121      3.055543
  H      -6.656613     -6.706862      2.062213
  H      -5.780575     -7.353056      3.457683
  H      -4.638685     -5.912490      0.996650
  H      -4.305053     -7.604140      1.467505
  H      -1.725473     -3.665317      0.960978
  H      -3.380979     -4.141782      0.549290
  H      -1.372226     -5.505635      2.417061
  H      -2.107876     -6.211304      0.947810
  C      -5.266495      1.012081      2.464544
  C      -3.951865      0.277790      2.268614
  N      -4.011424     -1.124875      2.787666
  C      -2.762634     -1.979067      2.542764
  C      -1.710517     -1.608992      3.594970
  C      -0.309257     -2.087086      3.263072
  F      -0.203439     -3.495834      3.378921
  C      -8.398612     -1.076172      3.653391
  C      -8.236733     -2.427921      2.971339
  N      -7.095846     -3.168366      3.526746
  C      -7.165117     -4.610176      3.274673
  C      -8.160130     -5.379209      4.180118
  C      -7.812252     -5.358841      5.653532
  F      -8.690765     -6.236073      6.336438
  C       1.163465     -4.490354      7.344020
  C      -0.088748     -5.278624      6.982329
  N      -1.163646     -4.354867      6.610201
  C      -2.549573     -4.774398      6.532608
  C      -2.939871     -5.717831      7.676006
  C      -4.439860     -5.889286      7.774861
  F      -4.737772     -6.811617      8.794753
  H      -5.187166      2.020558      2.032951
  H      -5.519535      1.115853      3.528153
  H      -6.090856      0.500387      1.950587
  H      -3.129790      0.785909      2.795116
  H      -3.686388      0.211520      1.203658
  H      -4.808285     -1.644691      2.379171
  H      -2.397713     -1.660588      1.547701
  H      -2.016141     -2.012523      4.572960
  H      -1.644176     -0.512231      3.694868
  H      -0.016298     -1.823398      2.232702
  H       0.416579     -1.656504      3.964489
  H      -7.468383     -0.494287      3.619751
  H      -8.687114     -1.196752      4.707078
  H      -9.187496     -0.490772      3.161686
  H      -8.058794     -2.288579      1.890239
  H      -9.183501     -2.999122      3.062131
  H      -7.053721     -2.994891      4.533404
  H      -7.529303     -4.718045      2.232147
  H      -9.172023     -4.976561      4.035937
  H      -8.192512     -6.431245      3.857658
  H      -6.791046     -5.717768      5.847485
  H      -7.934218     -4.361403      6.109843
  H       1.503165     -3.859256      6.507199
  H       1.983425     -5.176188      7.598544
  H       0.962472     -3.832947      8.204582
  H       0.154145     -6.017715      6.195599
  H      -0.420389     -5.855459      7.862622
  H      -0.914666     -3.838731      5.772228
  H      -3.164983     -3.868418      6.633294
  H      -2.481608     -6.710747      7.547600
  H      -2.557884     -5.302952      8.620860
  H      -4.943470     -4.943833      8.025360
  H      -4.862575     -6.284458      6.841162
  N      -4.571871     -2.822830      4.978481
  N      -4.723186     -1.714031      5.330598
  H      -4.274102     -1.172889      3.842329
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.001876260160
  N      -3.122451     -3.373248      2.533893
  C      -2.599860     -4.134404      1.384612
  C      -2.273177     -5.553043      1.826056
  N      -3.384450     -6.086642      2.656178
  C      -4.520386     -6.565087      1.827787
  C      -5.789600     -6.493387      2.663585
  N      -5.835061     -5.171830      3.301575
  Mo     -4.130892     -4.399271      3.943529
  N      -2.975292     -5.347004      5.207517
  C      -2.211906     -6.517549      4.763571
  C      -2.922604     -7.152615      3.587461
  H      -2.113609     -7.265177      5.565727
  H      -1.185109     -6.217441      4.487889
  H      -3.815962     -7.681169      3.942958
  H      -2.279113     -7.875058      3.056987
  H      -6.662225     -6.635559      2.000981
  H      -5.829220     -7.312365      3.406124
  H      -4.616899     -5.882761      0.972466
  H      -4.318890     -7.580980      1.446786
  H      -1.673275     -3.681341      0.991326
  H      -3.330297     -4.137447      0.550268
  H      -1.372886     -5.527722      2.451589
  H      -2.086110     -6.218913      0.966983
  C      -5.279188      0.967518      2.431075
  C      -3.949858      0.257276      2.267449
  N      -4.005916     -1.145968      2.778560
  C      -2.744648     -1.986624      2.549714
  C      -1.707617     -1.607264      3.613808
  C      -0.302207     -2.082924      3.305710
  F      -0.199126     -3.488684      3.420301
  C      -8.445500     -1.054816      3.621197
  C      -8.294872     -2.425344      2.983624
  N      -7.119824     -3.138629      3.518624
  C      -7.175173     -4.580821      3.273758
  C      -8.137069     -5.362753      4.200960
  C      -7.749791     -5.339120      5.666401
  F      -8.588399     -6.231363      6.371925
  C       1.152823     -4.466588      7.345859
  C      -0.082791     -5.266947      6.951476
  N      -1.172021     -4.353712      6.587737
  C      -2.556572     -4.789074      6.529537
  C      -2.917527     -5.731887      7.682913
  C      -4.412252     -5.935276      7.800297
  F      -4.677011     -6.856846      8.832061
  H      -5.199548      1.981054      2.012272
  H      -5.566266      1.057558      3.487756
  H      -6.078763      0.447165      1.887427
  H      -3.153298      0.774203      2.818823
  H      -3.651071      0.198024      1.210538
  H      -4.785776     -1.673246      2.350366
  H      -2.374217     -1.666883      1.557523
  H      -2.026684     -2.005990      4.587585
  H      -1.642147     -0.511687      3.711731
  H       0.007612     -1.819658      2.282200
  H       0.413191     -1.653366      4.020348
  H      -7.524074     -0.463119      3.522510
  H      -8.683447     -1.141819      4.691563
  H      -9.264358     -0.498695      3.144965
  H      -8.165007     -2.324148      1.891576
  H      -9.230444     -2.997150      3.137303
  H      -7.060083     -2.960272      4.522759
  H      -7.561961     -4.694719      2.241424
  H      -9.159516     -4.971932      4.081634
  H      -8.162986     -6.414677      3.876805
  H      -6.716298     -5.683087      5.830036
  H      -7.877436     -4.345940      6.129048
  H       1.491847     -3.817896      6.525449
  H       1.980212     -5.142187      7.600878
  H       0.931120     -3.830897      8.215424
  H       0.180281     -5.981664      6.146822
  H      -0.406256     -5.869444      7.809464
  H      -0.942371     -3.845192      5.729535
  H      -3.178801     -3.888357      6.644851
  H      -2.441641     -6.714286      7.558582
  H      -2.533993     -5.298855      8.618569
  H      -4.936224     -4.997596      8.050569
  H      -4.833737     -6.350313      6.871559
  N      -4.568878     -2.818837      4.976836
  N      -4.709888     -1.727221      5.346395
  H      -4.213449     -1.136705      3.838025
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.002973753217
  N      -3.098244     -3.378804      2.546176
  C      -2.572005     -4.138739      1.398550
  C      -2.264472     -5.562506      1.835319
  N      -3.390179     -6.090245      2.651779
  C      -4.525414     -6.549086      1.810729
  C      -5.803341     -6.458143      2.629203
  N      -5.836788     -5.139946      3.273987
  Mo     -4.127061     -4.403951      3.939125
  N      -2.993668     -5.372123      5.212763
  C      -2.240605     -6.548384      4.767390
  C      -2.950625     -7.167891      3.582214
  H      -2.155066     -7.301210      5.568343
  H      -1.209036     -6.259115      4.498908
  H      -3.855180     -7.686963      3.927889
  H      -2.312859     -7.897023      3.054407
  H      -6.665635     -6.579160      1.951799
  H      -5.871593     -7.279388      3.365073
  H      -4.603139     -5.863892      0.954524
  H      -4.337035     -7.567436      1.429845
  H      -1.638239     -3.694203      1.017375
  H      -3.292119     -4.130765      0.558238
  H      -1.370764     -5.550865      2.470341
  H      -2.073986     -6.225312      0.974795
  C      -5.284855      0.940985      2.375381
  C      -3.946735      0.241676      2.239999
  N      -4.005303     -1.157702      2.759541
  C      -2.731989     -1.992455      2.562382
  C      -1.722142     -1.599441      3.646825
  C      -0.304815     -2.055179      3.363827
  F      -0.188483     -3.460941      3.460389
  C      -8.460044     -1.031712      3.605376
  C      -8.327112     -2.419147      3.003827
  N      -7.128663     -3.111941      3.508473
  C      -7.180605     -4.554566      3.275314
  C      -8.117547     -5.338217      4.226920
  C      -7.692676     -5.320851      5.680571
  F      -8.499191     -6.230680      6.401644
  C       1.137555     -4.447267      7.350903
  C      -0.080146     -5.257285      6.913339
  N      -1.181928     -4.358096      6.560364
  C      -2.560777     -4.810373      6.525217
  C      -2.894437     -5.749943      7.690567
  C      -4.385361     -5.982032      7.820663
  F      -4.622951     -6.902256      8.859262
  H      -5.205236      1.953975      1.958533
  H      -5.590930      1.026328      3.426433
  H      -6.072109      0.413197      1.816434
  H      -3.164351      0.763714      2.806707
  H      -3.625849      0.181223      1.190376
  H      -4.774443     -1.695210      2.322969
  H      -2.345420     -1.673753      1.577226
  H      -2.054372     -2.005434      4.613953
  H      -1.673101     -0.502243      3.748872
  H       0.023958     -1.774932      2.351343
  H       0.390244     -1.626871      4.100473
  H      -7.548670     -0.434602      3.444421
  H      -8.651620     -1.086046      4.688036
  H      -9.304422     -0.498302      3.147241
  H      -8.240668     -2.347851      1.906744
  H      -9.253426     -2.989942      3.210980
  H      -7.051220     -2.932210      4.512276
  H      -7.589120     -4.675420      2.253708
  H      -9.142764     -4.948042      4.134136
  H      -8.152076     -6.389006      3.902312
  H      -6.650528     -5.652239      5.812748
  H      -7.820197     -4.335267      6.155433
  H       1.486280     -3.775423      6.552833
  H       1.968699     -5.117147      7.610727
  H       0.887242     -3.834197      8.227749
  H       0.207533     -5.943509      6.090897
  H      -0.404324     -5.890552      7.748412
  H      -0.970594     -3.863754      5.691707
  H      -3.189724     -3.915592      6.652923
  H      -2.399550     -6.724531      7.574967
  H      -2.512015     -5.297392      8.618140
  H      -4.926492     -5.054386      8.070947
  H      -4.805557     -6.410808      6.896802
  N      -4.575330     -2.827566      4.973899
  N      -4.730915     -1.743013      5.361588
  H      -4.231841     -1.148318      3.795485
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.003923295302
  N      -3.073197     -3.374850      2.570887
  C      -2.553888     -4.131659      1.418993
  C      -2.255873     -5.559656      1.848533
  N      -3.388328     -6.089205      2.653001
  C      -4.521697     -6.538805      1.806649
  C      -5.806250     -6.437068      2.615813
  N      -5.836689     -5.118240      3.262148
  Mo     -4.121156     -4.407086      3.941979
  N      -3.002086     -5.391016      5.221269
  C      -2.256362     -6.572250      4.770185
  C      -2.964619     -7.175356      3.578541
  H      -2.181014     -7.328258      5.566825
  H      -1.222822     -6.289132      4.507289
  H      -3.875890     -7.685709      3.916835
  H      -2.332833     -7.908808      3.049823
  H      -6.664137     -6.542178      1.930738
  H      -5.889332     -7.261079      3.347289
  H      -4.591876     -5.855788      0.948444
  H      -4.339829     -7.559671      1.428704
  H      -1.619083     -3.689748      1.038560
  H      -3.276851     -4.119791      0.581378
  H      -1.365078     -5.556584      2.488874
  H      -2.062643     -6.217261      0.984743
  C      -5.287201      0.935120      2.313217
  C      -3.945465      0.237292      2.202536
  N      -4.008433     -1.157223      2.736812
  C      -2.721818     -1.988342      2.582072
  C      -1.747858     -1.574782      3.691199
  C      -0.317670     -2.013792      3.446811
  F      -0.191135     -3.419595      3.538127
  C      -8.489641     -1.022518      3.568379
  C      -8.354449     -2.424560      3.000561
  N      -7.141180     -3.095945      3.497990
  C      -7.186054     -4.542483      3.280493
  C      -8.106097     -5.319827      4.252784
  C      -7.652020     -5.296800      5.698243
  F      -8.434780     -6.208269      6.441893
  C       1.152154     -4.475699      7.313408
  C      -0.063540     -5.284761      6.871883
  N      -1.172390     -4.379367      6.549720
  C      -2.554414     -4.832765      6.522748
  C      -2.879339     -5.765986      7.700232
  C      -4.370836     -6.001879      7.841015
  F      -4.601572     -6.910386      8.892296
  H      -5.208160      1.949611      1.902758
  H      -5.609879      1.014805      3.360869
  H      -6.061656      0.402821      1.742386
  H      -3.178799      0.763445      2.783170
  H      -3.604441      0.171413      1.161951
  H      -4.763579     -1.707103      2.292631
  H      -2.311667     -1.676643      1.604669
  H      -2.100257     -1.977375      4.652133
  H      -1.714992     -0.476916      3.791844
  H       0.038571     -1.728601      2.444913
  H       0.350350     -1.582534      4.206445
  H      -7.593765     -0.417577      3.365778
  H      -8.652095     -1.045590      4.655585
  H      -9.350243     -0.515366      3.113481
  H      -8.291216     -2.381162      1.899370
  H      -9.272980     -2.997821      3.241644
  H      -7.061942     -2.904532      4.499218
  H      -7.607233     -4.676708      2.266121
  H      -9.130973     -4.925379      4.176561
  H      -8.150649     -6.373185      3.934259
  H      -6.609078     -5.625598      5.802710
  H      -7.772262     -4.308718      6.176937
  H       1.498070     -3.795381      6.522366
  H       1.983241     -5.151320      7.562156
  H       0.901783     -3.871863      8.199207
  H       0.224855     -5.956597      6.035069
  H      -0.380798     -5.936274      7.696293
  H      -0.968106     -3.883480      5.678757
  H      -3.177127     -3.935746      6.664820
  H      -2.382921     -6.741675      7.594607
  H      -2.491429     -5.299271      8.617491
  H      -4.914991     -5.073458      8.082859
  H      -4.795645     -6.444207      6.925699
  N      -4.593850     -2.839333      4.980008
  N      -4.758936     -1.766919      5.387810
  H      -4.270101     -1.151694      3.755491
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.004423412447
  N      -3.049930     -3.376449      2.588286
  C      -2.523777     -4.137015      1.440653
  C      -2.244545     -5.567324      1.875714
  N      -3.395938     -6.092534      2.656679
  C      -4.521755     -6.522470      1.789295
  C      -5.816266     -6.408807      2.578557
  N      -5.842613     -5.092701      3.232739
  Mo     -4.121876     -4.409368      3.938978
  N      -3.022940     -5.408807      5.229703
  C      -2.296117     -6.604968      4.786158
  C      -3.000513     -7.190784      3.581609
  H      -2.247540     -7.363949      5.583080
  H      -1.252990     -6.344735      4.537644
  H      -3.924403     -7.688216      3.904637
  H      -2.373710     -7.931797      3.057269
  H      -6.665728     -6.498981      1.878246
  H      -5.920408     -7.236932      3.303926
  H      -4.569642     -5.836061      0.934393
  H      -4.347979     -7.543802      1.409206
  H      -1.578542     -3.706226      1.072677
  H      -3.235995     -4.118424      0.593470
  H      -1.368034     -5.569220      2.536786
  H      -2.035296     -6.221830      1.012716
  C      -5.292650      0.920142      2.280551
  C      -3.939775      0.238303      2.190723
  N      -3.998844     -1.157221      2.728811
  C      -2.705578     -1.987346      2.593850
  C      -1.747466     -1.561292      3.712524
  C      -0.308656     -1.980767      3.478896
  F      -0.166768     -3.386938      3.556166
  C      -8.519364     -1.006845      3.527563
  C      -8.398149     -2.428439      3.004322
  N      -7.164715     -3.077228      3.485022
  C      -7.197422     -4.527737      3.282642
  C      -8.088500     -5.306351      4.280467
  C      -7.593612     -5.281360      5.712526
  F      -8.342097     -6.201466      6.479273
  C       1.147030     -4.483651      7.309038
  C      -0.060921     -5.282953      6.831510
  N      -1.177331     -4.379986      6.531263
  C      -2.559522     -4.844276      6.523427
  C      -2.858199     -5.774276      7.708696
  C      -4.342133     -6.040708      7.861251
  F      -4.546238     -6.942286      8.924658
  H      -5.218993      1.939744      1.880947
  H      -5.633189      0.987764      3.322359
  H      -6.051503      0.382655      1.692770
  H      -3.188672      0.772800      2.785754
  H      -3.580223      0.176083      1.155056
  H      -4.746270     -1.711982      2.277133
  H      -2.285512     -1.681490      1.618241
  H      -2.103125     -1.969057      4.671524
  H      -1.732409     -0.462542      3.812324
  H       0.055778     -1.680049      2.482532
  H       0.345116     -1.550719      4.250500
  H      -7.639326     -0.403656      3.263551
  H      -8.634012     -0.990852      4.621032
  H      -9.401515     -0.522287      3.089434
  H      -8.372906     -2.428925      1.901420
  H      -9.305434     -2.993418      3.299997
  H      -7.072866     -2.871514      4.482853
  H      -7.642025     -4.674002      2.278709
  H      -9.116050     -4.914705      4.231676
  H      -8.138375     -6.359555      3.962464
  H      -6.542429     -5.593279      5.782215
  H      -7.710495     -4.297747      6.195698
  H       1.493546     -3.777336      6.539784
  H       1.980556     -5.160169      7.543790
  H       0.890851     -3.906135      8.209285
  H       0.238329     -5.917377      5.972598
  H      -0.374773     -5.971642      7.627602
  H      -0.991092     -3.893286      5.654483
  H      -3.187370     -3.950327      6.670475
  H      -2.342776     -6.739347      7.613737
  H      -2.472878     -5.287668      8.617170
  H      -4.903756     -5.122016      8.098166
  H      -4.764948     -6.500185      6.954384
  N      -4.609795     -2.847853      4.976693
  N      -4.803654     -1.784253      5.403342
  H      -4.278531     -1.149290      3.732689
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.004809125577
  N      -3.032949     -3.371617      2.620113
  C      -2.509569     -4.124597      1.466936
  C      -2.238099     -5.556174      1.891354
  N      -3.395951     -6.088940      2.657669
  C      -4.521191     -6.508745      1.782337
  C      -5.818317     -6.395944      2.568413
  N      -5.847610     -5.085882      3.232304
  Mo     -4.120499     -4.417166      3.948157
  N      -3.026300     -5.431345      5.238949
  C      -2.304047     -6.626301      4.789786
  C      -3.007863     -7.197474      3.575465
  H      -2.263396     -7.392011      5.582836
  H      -1.257129     -6.369886      4.548094
  H      -3.936235     -7.695110      3.890679
  H      -2.381507     -7.936329      3.046952
  H      -6.666157     -6.478202      1.864898
  H      -5.925707     -7.228718      3.287052
  H      -4.564661     -5.820889      0.927593
  H      -4.350311     -7.529041      1.399676
  H      -1.561867     -3.698567      1.104044
  H      -3.219335     -4.097887      0.620838
  H      -1.370426     -5.564300      2.563391
  H      -2.016215     -6.198025      1.021784
  C      -5.298284      0.907290      2.193481
  C      -3.943624      0.227342      2.136878
  N      -4.012013     -1.159945      2.698281
  C      -2.707858     -1.977919      2.617134
  C      -1.789001     -1.532099      3.760095
  C      -0.338527     -1.931125      3.568180
  F      -0.180542     -3.336361      3.632655
  C      -8.512363     -0.997169      3.513499
  C      -8.400136     -2.424848      3.008904
  N      -7.168482     -3.071067      3.494807
  C      -7.202969     -4.520390      3.293857
  C      -8.091837     -5.294563      4.297043
  C      -7.580030     -5.278211      5.723591
  F      -8.327245     -6.192476      6.500387
  C       1.175434     -4.518613      7.256902
  C      -0.047436     -5.312561      6.808203
  N      -1.165384     -4.407413      6.530937
  C      -2.549887     -4.866763      6.527881
  C      -2.846110     -5.788786      7.718570
  C      -4.331401     -6.049912      7.874308
  F      -4.535550     -6.935915      8.949130
  H      -5.213674      1.925328      1.793081
  H      -5.658823      0.978905      3.226724
  H      -6.048892      0.365691      1.596550
  H      -3.205704      0.772156      2.740370
  H      -3.562302      0.151429      1.109707
  H      -4.737966     -1.727712      2.228517
  H      -2.260777     -1.680222      1.652270
  H      -2.164548     -1.939082      4.710519
  H      -1.795066     -0.431863      3.854015
  H       0.048287     -1.614689      2.587823
  H       0.287940     -1.503403      4.363683
  H      -7.630489     -0.401224      3.234354
  H      -8.614085     -0.967899      4.609365
  H      -9.395434     -0.515899      3.075445
  H      -8.381034     -2.445406      1.906974
  H      -9.307736     -2.979244      3.319380
  H      -7.079691     -2.859256      4.491133
  H      -7.655317     -4.666125      2.293425
  H      -9.115233     -4.890617      4.259327
  H      -8.156728     -6.344801      3.974782
  H      -6.525132     -5.588464      5.774601
  H      -7.685067     -4.296863      6.206925
  H       1.503325     -3.816431      6.476047
  H       2.012415     -5.197342      7.468965
  H       0.950302     -3.938366      8.161437
  H       0.234328     -5.947930      5.944260
  H      -0.348266     -6.002084      7.609165
  H      -0.983145     -3.910926      5.659271
  H      -3.169822     -3.969009      6.676598
  H      -2.333944     -6.756372      7.633131
  H      -2.456955     -5.294159      8.622099
  H      -4.892325     -5.128998      8.098228
  H      -4.758710     -6.518951      6.974758
  N      -4.617963     -2.861157      4.989390
  N      -4.816818     -1.805020      5.430284
  H      -4.334534     -1.137037      3.711341
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.005249273545
  N      -3.023609     -3.369734      2.635479
  C      -2.500638     -4.123417      1.481719
  C      -2.233011     -5.556839      1.909296
  N      -3.399513     -6.087374      2.663284
  C      -4.516529     -6.500501      1.775541
  C      -5.820106     -6.382161      2.549059
  N      -5.848776     -5.074379      3.214900
  Mo     -4.123089     -4.416342      3.952171
  N      -3.036392     -5.433480      5.245060
  C      -2.330022     -6.639205      4.799826
  C      -3.027028     -7.199987      3.578972
  H      -2.312289     -7.406769      5.588485
  H      -1.277140     -6.402843      4.570002
  H      -3.961115     -7.688294      3.884004
  H      -2.404942     -7.943304      3.052174
  H      -6.661229     -6.460746      1.837252
  H      -5.939017     -7.215942      3.264930
  H      -4.546593     -5.812438      0.920245
  H      -4.345414     -7.521683      1.395010
  H      -1.547959     -3.699073      1.120410
  H      -3.209968     -4.092862      0.631407
  H      -1.372534     -5.564783      2.592289
  H      -2.001466     -6.197274      1.040951
  C      -5.308215      0.899525      2.193929
  C      -3.948087      0.229582      2.146867
  N      -4.009095     -1.157582      2.712561
  C      -2.702270     -1.974146      2.631659
  C      -1.783274     -1.524875      3.772421
  C      -0.332063     -1.919452      3.577981
  F      -0.169262     -3.324296      3.633984
  C      -8.536951     -0.993330      3.464161
  C      -8.424819     -2.433976      2.994077
  N      -7.184279     -3.063711      3.479900
  C      -7.206662     -4.517093      3.292201
  C      -8.075590     -5.291517      4.313279
  C      -7.541661     -5.257883      5.731994
  F      -8.269076     -6.163620      6.530857
  C       1.185580     -4.538647      7.241379
  C      -0.039342     -5.323626      6.786160
  N      -1.158371     -4.412016      6.527400
  C      -2.546261     -4.867586      6.532343
  C      -2.839612     -5.789844      7.725607
  C      -4.322271     -6.061562      7.884915
  F      -4.516461     -6.930664      8.975905
  H      -5.228703      1.920604      1.800690
  H      -5.680925      0.961425      3.226444
  H      -6.046576      0.353819      1.588789
  H      -3.214966      0.781244      2.748915
  H      -3.563684      0.147959      1.123704
  H      -4.734907     -1.725746      2.242078
  H      -2.258244     -1.675918      1.665289
  H      -2.158350     -1.930292      4.723690
  H      -1.792835     -0.424811      3.861919
  H       0.052665     -1.594402      2.599168
  H       0.293064     -1.494725      4.375788
  H      -7.665338     -0.400776      3.155243
  H      -8.618657     -0.937958      4.559466
  H      -9.429624     -0.525844      3.029584
  H      -8.419794     -2.482041      1.891976
  H      -9.327578     -2.984001      3.331239
  H      -7.095686     -2.840506      4.473944
  H      -7.672978     -4.676039      2.299393
  H      -9.101035     -4.892919      4.287650
  H      -8.139056     -6.345439      3.998595
  H      -6.487093     -5.564567      5.763385
  H      -7.639825     -4.267139      6.204936
  H       1.515885     -3.831252      6.465005
  H       2.021821     -5.222637      7.447223
  H       0.962309     -3.963945      8.151394
  H       0.238251     -5.940817      5.906557
  H      -0.335347     -6.029852      7.573834
  H      -0.985071     -3.910104      5.654011
  H      -3.163312     -3.966314      6.682227
  H      -2.320090     -6.755274      7.644800
  H      -2.454533     -5.289759      8.628236
  H      -4.892799     -5.141636      8.092249
  H      -4.743795     -6.551944      6.993204
  N      -4.634135     -2.862706      4.992769
  N      -4.863770     -1.818938      5.444696
  H      -4.307038     -1.128694      3.717856
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.999262246360
  N      -3.012227     -3.369122      2.645161
  C      -2.486255     -4.125101      1.494142
  C      -2.226646     -5.559706      1.923539
  N      -3.400762     -6.086280      2.667290
  C      -4.512171     -6.491774      1.769464
  C      -5.819608     -6.372627      2.535163
  N      -5.845852     -5.068919      3.208536
  Mo     -4.122993     -4.414751      3.955538
  N      -3.042061     -5.435443      5.248918
  C      -2.343589     -6.646635      4.807582
  C      -3.038497     -7.202098      3.582231
  H      -2.337793     -7.417136      5.595427
  H      -1.286345     -6.419326      4.585874
  H      -3.976729     -7.686943      3.882481
  H      -2.417414     -7.947139      3.056409
  H      -6.657376     -6.447761      1.818302
  H      -5.944386     -7.210724      3.246170
  H      -4.531350     -5.800542      0.916968
  H      -4.340605     -7.512071      1.386125
  H      -1.529212     -3.704727      1.139924
  H      -3.189258     -4.090696      0.638461
  H      -1.373045     -5.568816      2.614636
  H      -1.988058     -6.200861      1.057505
  C      -5.313572      0.894107      2.187378
  C      -3.953538      0.223555      2.142039
  N      -4.007762     -1.162512      2.710846
  C      -2.696443     -1.973224      2.636091
  C      -1.780789     -1.515560      3.775457
  C      -0.329843     -1.911467      3.584814
  F      -0.166888     -3.315079      3.648126
  C      -8.535788     -0.985538      3.459282
  C      -8.431566     -2.431198      3.001579
  N      -7.188564     -3.060506      3.485226
  C      -7.203564     -4.513263      3.292214
  C      -8.068714     -5.294510      4.312486
  C      -7.531581     -5.261450      5.730334
  F      -8.255784     -6.165132      6.531500
  C       1.189626     -4.524634      7.199897
  C      -0.043442     -5.324660      6.797858
  N      -1.166991     -4.418441      6.537629
  C      -2.554554     -4.874651      6.540228
  C      -2.846604     -5.803752      7.726911
  C      -4.328143     -6.076615      7.887359
  F      -4.520298     -6.945602      8.980355
  H      -5.232620      1.915144      1.792742
  H      -5.687864      0.959485      3.218149
  H      -6.050981      0.348077      1.581654
  H      -3.219420      0.779455      2.739330
  H      -3.570473      0.134700      1.116480
  H      -4.726903     -1.732176      2.239014
  H      -2.253341     -1.676337      1.667891
  H      -2.158816     -1.912904      4.728157
  H      -1.788989     -0.415882      3.856219
  H       0.056053     -1.590697      2.604477
  H       0.294099     -1.482023      4.381439
  H      -7.663897     -0.401441      3.139241
  H      -8.603550     -0.920666      4.554818
  H      -9.432565     -0.517120      3.032507
  H      -8.435189     -2.490580      1.900967
  H      -9.335216     -2.973791      3.349082
  H      -7.096042     -2.838323      4.479651
  H      -7.672829     -4.669741      2.300548
  H      -9.095535     -4.898050      4.290264
  H      -8.129382     -6.347820      3.994023
  H      -6.475899     -5.567978      5.757239
  H      -7.627981     -4.268075      6.201420
  H       1.493764     -3.839042      6.395631
  H       2.033619     -5.199403      7.398558
  H       0.991346     -3.926320      8.101450
  H       0.215681     -5.965199      5.928750
  H      -0.320533     -6.008888      7.610723
  H      -0.992206     -3.908758      5.667158
  H      -3.172529     -3.974530      6.690511
  H      -2.327495     -6.767101      7.637631
  H      -2.461350     -5.312520      8.633147
  H      -4.899953     -5.156835      8.092554
  H      -4.750438     -6.568711      6.997422
  N      -4.636253     -2.859567      5.000741
  N      -4.856682     -1.821688      5.461790
  H      -4.310767     -1.123055      3.713146
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.000853764943
  N      -3.033831     -3.360476      2.655837
  C      -2.517511     -4.101367      1.491212
  C      -2.234654     -5.537194      1.906605
  N      -3.396508     -6.080878      2.656970
  C      -4.505234     -6.505005      1.763952
  C      -5.812356     -6.400272      2.534554
  N      -5.851054     -5.098635      3.201511
  Mo     -4.136398     -4.425218      3.956725
  N      -3.040568     -5.429658      5.242848
  C      -2.332664     -6.630995      4.794092
  C      -3.015550     -7.189799      3.568139
  H      -2.325977     -7.405260      5.571002
  H      -1.278284     -6.397526      4.576691
  H      -3.944610     -7.685095      3.866882
  H      -2.388230     -7.926010      3.038521
  H      -6.649917     -6.490909      1.824740
  H      -5.924058     -7.235297      3.247679
  H      -4.536274     -5.817060      0.904157
  H      -4.319299     -7.524828      1.386332
  H      -1.566982     -3.665240      1.126438
  H      -3.233751     -4.064435      0.642748
  H      -1.374664     -5.540540      2.590960
  H      -1.994382     -6.169022      1.034673
  C      -5.260915      0.946512      2.207103
  C      -3.927224      0.232583      2.142754
  N      -4.002885     -1.131849      2.760589
  C      -2.709016     -1.964398      2.662612
  C      -1.768531     -1.533890      3.790738
  C      -0.328709     -1.950713      3.574136
  F      -0.185400     -3.356161      3.609294
  C      -8.527579     -1.017630      3.458832
  C      -8.429299     -2.461700      2.995511
  N      -7.188219     -3.093667      3.470307
  C      -7.207596     -4.547342      3.286718
  C      -8.054144     -5.314502      4.331964
  C      -7.483693     -5.252300      5.736367
  F      -8.208470     -6.111223      6.577971
  C       1.194710     -4.526785      7.181025
  C      -0.051030     -5.329444      6.827096
  N      -1.168666     -4.417312      6.556324
  C      -2.556683     -4.863345      6.540725
  C      -2.882655     -5.786460      7.728633
  C      -4.371282     -6.047242      7.860566
  F      -4.593121     -6.878749      8.973835
  H      -5.157618      1.949164      1.776573
  H      -5.606710      1.055031      3.251368
  H      -6.029605      0.404095      1.645430
  H      -3.151969      0.785484      2.684317
  H      -3.589381      0.087792      1.115647
  H      -4.751795     -1.694606      2.317794
  H      -2.276485     -1.661913      1.693897
  H      -2.139993     -1.932301      4.744000
  H      -1.756987     -0.434338      3.879141
  H       0.042910     -1.616341      2.597044
  H       0.315154     -1.545497      4.368173
  H      -7.656528     -0.434497      3.136576
  H      -8.585372     -0.962413      4.555012
  H      -9.425978     -0.540782      3.045304
  H      -8.436100     -2.512331      1.891818
  H      -9.332789     -3.006303      3.344228
  H      -7.087050     -2.868113      4.462114
  H      -7.690627     -4.717061      2.304587
  H      -9.077347     -4.910873      4.323907
  H      -8.127892     -6.373586      4.032648
  H      -6.437724     -5.583958      5.742094
  H      -7.544382     -4.236699      6.175805
  H       1.496094     -3.876374      6.344210
  H       2.039467     -5.204172      7.395619
  H       1.010017     -3.892637      8.061472
  H       0.189064     -5.999489      5.970710
  H      -0.323717     -5.983711      7.664682
  H      -0.983810     -3.892522      5.690520
  H      -3.167074     -3.955708      6.677574
  H      -2.364602     -6.759572      7.654383
  H      -2.517232     -5.293195      8.643567
  H      -4.945235     -5.118546      8.019437
  H      -4.771534     -6.569678      6.975165
  N      -4.677093     -2.881043      5.004951
  N      -4.941991     -1.861513      5.478455
  H      -4.473092     -1.093150      3.673398
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.006072252764
  N      -3.030779     -3.365702      2.639144
  C      -2.490893     -4.105254      1.483688
  C      -2.217273     -5.543651      1.894726
  N      -3.387692     -6.088426      2.635696
  C      -4.499659     -6.497048      1.733687
  C      -5.808783     -6.398441      2.501207
  N      -5.838734     -5.102672      3.186900
  Mo     -4.127461     -4.437279      3.939951
  N      -3.042325     -5.448830      5.228572
  C      -2.326462     -6.647740      4.782506
  C      -3.010770     -7.204504      3.549032
  H      -2.314645     -7.428364      5.563429
  H      -1.271015     -6.403955      4.569136
  H      -3.942206     -7.706651      3.845317
  H      -2.377072     -7.937616      3.021860
  H      -6.647466     -6.477676      1.790233
  H      -5.922570     -7.243891      3.202911
  H      -4.523928     -5.793720      0.888049
  H      -4.319692     -7.511269      1.337594
  H      -1.541185     -3.668107      1.138588
  H      -3.188373     -4.068786      0.626318
  H      -1.361381     -5.551311      2.580765
  H      -1.975503     -6.179015      1.026242
  C      -5.307890      0.912811      2.118306
  C      -3.974588      0.195861      2.072567
  N      -4.042490     -1.151241      2.725304
  C      -2.731941     -1.966219      2.640727
  C      -1.802182     -1.503733      3.767727
  C      -0.353197     -1.891224      3.552163
  F      -0.182147     -3.292783      3.603940
  C      -8.423704     -0.996225      3.594474
  C      -8.388879     -2.427600      3.084179
  N      -7.144427     -3.098485      3.493788
  C      -7.188094     -4.544579      3.287864
  C      -8.013612     -5.307842      4.349116
  C      -7.396070     -5.268706      5.732609
  F      -8.120780     -6.117669      6.590068
  C       1.137377     -4.512538      7.221881
  C      -0.114433     -5.325762      6.907530
  N      -1.220416     -4.425261      6.572447
  C      -2.597453     -4.881172      6.535000
  C      -2.937668     -5.801652      7.712605
  C      -4.426955     -6.065115      7.806161
  F      -4.688401     -6.900923      8.907258
  H      -5.203915      1.895380      1.641033
  H      -5.644319      1.072909      3.153081
  H      -6.081944      0.353706      1.576812
  H      -3.197127      0.769284      2.592762
  H      -3.640221      0.023319      1.040296
  H      -4.781643     -1.733896      2.292064
  H      -2.300407     -1.665596      1.670455
  H      -2.162678     -1.905598      4.726767
  H      -1.810741     -0.402788      3.850654
  H       0.015441     -1.561918      2.568751
  H       0.280726     -1.460709      4.340881
  H      -7.546851     -0.428765      3.250125
  H      -8.430315     -0.971860      4.696282
  H      -9.329611     -0.481575      3.245249
  H      -8.436967     -2.447185      1.983278
  H      -9.289353     -2.956438      3.447068
  H      -6.988907     -2.899238      4.485434
  H      -7.689910     -4.696451      2.314002
  H      -9.032445     -4.891496      4.376917
  H      -8.109831     -6.360744      4.045665
  H      -6.351514     -5.623642      5.715895
  H      -7.424281     -4.264502      6.180246
  H       1.436161     -3.907671      6.350352
  H       1.980667     -5.174193      7.474608
  H       0.957644     -3.833929      8.064606
  H       0.122940     -6.047783      6.102168
  H      -0.400134     -5.920118      7.785830
  H      -1.014073     -3.922776      5.710241
  H      -3.217731     -3.980960      6.655835
  H      -2.412496     -6.768567      7.643000
  H      -2.596161     -5.309284      8.635001
  H      -4.999035     -5.135589      7.953594
  H      -4.805767     -6.579113      6.910288
  N      -4.652932     -2.910090      5.017335
  N      -4.888636     -1.890720      5.524472
  H      -4.327985     -1.019128      3.735674
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.000117207785
  N      -3.026093     -3.345173      2.689527
  C      -2.488499     -4.081830      1.530833
  C      -2.218490     -5.521464      1.935958
  N      -3.391030     -6.070961      2.665940
  C      -4.499834     -6.464369      1.757293
  C      -5.809192     -6.366389      2.522133
  N      -5.834322     -5.078346      3.224714
  Mo     -4.118278     -4.430371      3.987355
  N      -3.022883     -5.461498      5.255971
  C      -2.320898     -6.662211      4.797853
  C      -3.017910     -7.200829      3.561352
  H      -2.314413     -7.453019      5.574007
  H      -1.260826     -6.426668      4.584367
  H      -3.952981     -7.702898      3.856254
  H      -2.389768     -7.930270      3.021146
  H      -6.647661     -6.434587      1.803415
  H      -5.930120     -7.222931      3.214631
  H      -4.514642     -5.755750      0.920988
  H      -4.321624     -7.475516      1.352408
  H      -1.536890     -3.647335      1.188486
  H      -3.185335     -4.041003      0.673086
  H      -1.368881     -5.532710      2.629868
  H      -1.969242     -6.148562      1.062678
  C      -5.354122      0.898416      2.009855
  C      -4.014492      0.186501      1.998451
  N      -4.067288     -1.134031      2.709067
  C      -2.745343     -1.942348      2.679874
  C      -1.853060     -1.457667      3.825284
  C      -0.398674     -1.847609      3.655159
  F      -0.233209     -3.248603      3.717633
  C      -8.457025     -0.955797      3.495018
  C      -8.392782     -2.399155      3.020925
  N      -7.160711     -3.056567      3.498881
  C      -7.185603     -4.507669      3.303067
  C      -8.068271     -5.273644      4.323076
  C      -7.531268     -5.245880      5.740636
  F      -8.308203     -6.087350      6.558091
  C       1.213416     -4.569369      7.153042
  C      -0.047165     -5.376767      6.866116
  N      -1.163014     -4.470064      6.579041
  C      -2.548683     -4.918254      6.562372
  C      -2.847812     -5.864435      7.727881
  C      -4.327351     -6.146485      7.868626
  F      -4.537656     -6.989592      8.979435
  H      -5.251702      1.869389      1.504771
  H      -5.698951      1.089735      3.030400
  H      -6.122888      0.317427      1.478393
  H      -3.243333      0.787486      2.500449
  H      -3.671792     -0.028935      0.969171
  H      -4.788124     -1.738288      2.298984
  H      -2.291654     -1.649592      1.713584
  H      -2.242788     -1.843494      4.777645
  H      -1.865947     -0.358140      3.889034
  H       0.000496     -1.523268      2.679500
  H       0.211840     -1.414072      4.460891
  H      -7.570018     -0.396477      3.175501
  H      -8.501916     -0.904348      4.593738
  H      -9.351514     -0.454267      3.098803
  H      -8.399978     -2.450000      1.922698
  H      -9.309084     -2.920613      3.361372
  H      -7.051725     -2.840676      4.493549
  H      -7.654912     -4.657199      2.311490
  H      -9.086758     -4.852527      4.301022
  H      -8.153201     -6.325179      4.006264
  H      -6.490821     -5.609286      5.776223
  H      -7.571530     -4.239123      6.187995
  H       1.485080     -3.957789      6.284310
  H       2.057255     -5.233926      7.365250
  H       1.068042     -3.899710      8.013317
  H       0.165956     -6.087830      6.042401
  H      -0.303013     -5.985509      7.742790
  H      -0.968548     -3.938010      5.726799
  H      -3.166373     -4.020764      6.712629
  H      -2.320904     -6.817840      7.623561
  H      -2.479604     -5.391275      8.648049
  H      -4.907666     -5.225185      8.035940
  H      -4.730266     -6.663249      6.986552
  N      -4.621217     -2.902373      5.081186
  N      -4.814401     -1.884858      5.583343
  H      -4.248084     -1.206870      3.738590
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.006544177291
  N      -3.016618     -3.364486      2.667309
  C      -2.481093     -4.103474      1.510347
  C      -2.214993     -5.540821      1.922324
  N      -3.387303     -6.082128      2.660934
  C      -4.499390     -6.484537      1.760156
  C      -5.808336     -6.375702      2.526695
  N      -5.835072     -5.080930      3.213444
  Mo     -4.115295     -4.430117      3.968994
  N      -3.023527     -5.450741      5.249505
  C      -2.320657     -6.653783      4.798187
  C      -3.014963     -7.202684      3.567755
  H      -2.312137     -7.433539      5.578475
  H      -1.263544     -6.419559      4.579200
  H      -3.948802     -7.698905      3.866122
  H      -2.388293     -7.938506      3.035413
  H      -6.646965     -6.447438      1.811772
  H      -5.930049     -7.221571      3.228470
  H      -4.519522     -5.784514      0.913831
  H      -4.324595     -7.500280      1.366908
  H      -1.527670     -3.671653      1.164108
  H      -3.180445     -4.064563      0.653638
  H      -1.361607     -5.552648      2.613074
  H      -1.971706     -6.173438      1.051740
  C      -5.359855      0.864685      2.086657
  C      -4.012941      0.170657      2.058924
  N      -4.061875     -1.177005      2.716044
  C      -2.733095     -1.965061      2.667505
  C      -1.849850     -1.491814      3.825424
  C      -0.389766     -1.865974      3.664108
  F      -0.209324     -3.266806      3.709675
  C      -8.451071     -0.963424      3.517294
  C      -8.374157     -2.394402      3.012583
  N      -7.146264     -3.054556      3.484718
  C      -7.184924     -4.504546      3.283554
  C      -8.077978     -5.264532      4.297828
  C      -7.548181     -5.245768      5.717995
  F      -8.344205     -6.078338      6.529251
  C       1.219634     -4.562113      7.135745
  C      -0.048346     -5.359661      6.850711
  N      -1.156820     -4.447681      6.557652
  C      -2.542948     -4.891662      6.548232
  C      -2.846537     -5.822370      7.729927
  C      -4.329404     -6.098581      7.872934
  F      -4.543068     -6.917839      8.996994
  H      -5.263767      1.854874      1.623077
  H      -5.717007      1.006922      3.115346
  H      -6.116796      0.297122      1.526194
  H      -3.252618      0.756487      2.591695
  H      -3.660753      0.004653      1.032189
  H      -4.778940     -1.779953      2.276429
  H      -2.278421     -1.657269      1.709194
  H      -2.241310     -1.896009      4.770044
  H      -1.875307     -0.391107      3.905482
  H       0.012560     -1.524653      2.698684
  H       0.210235     -1.438432      4.480353
  H      -7.567219     -0.386373      3.214975
  H      -8.509309     -0.937559      4.616473
  H      -9.343169     -0.461787      3.121202
  H      -8.370927     -2.419016      1.910440
  H      -9.288150     -2.931527      3.336451
  H      -7.043320     -2.847609      4.480014
  H      -7.649798     -4.650165      2.289167
  H      -9.091161     -4.834145      4.271578
  H      -8.172846     -6.314641      3.979589
  H      -6.516952     -5.624661      5.759268
  H      -7.575655     -4.240626      6.168609
  H       1.506670     -3.957605      6.262865
  H       2.057161     -5.236301      7.361494
  H       1.071506     -3.884966      7.988315
  H       0.160268     -6.082732      6.034748
  H      -0.313457     -5.956463      7.733882
  H      -0.963327     -3.928243      5.698082
  H      -3.156944     -3.989788      6.692539
  H      -2.319364     -6.782995      7.641633
  H      -2.477187     -5.332244      8.643906
  H      -4.908453     -5.173303      8.023147
  H      -4.730534     -6.632412      6.997935
  N      -4.617986     -2.888717      5.037347
  N      -4.838464     -1.867218      5.534902
  H      -4.353872     -1.076427      3.698587
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.005001272598
  N      -3.020905     -3.372402      2.650114
  C      -2.474187     -4.121538      1.501509
  C      -2.210143     -5.564494      1.927786
  N      -3.391189     -6.092625      2.661769
  C      -4.489106     -6.491300      1.744810
  C      -5.805851     -6.379226      2.491574
  N      -5.825134     -5.082845      3.178496
  Mo     -4.124144     -4.427729      3.958639
  N      -3.053439     -5.439440      5.248242
  C      -2.354674     -6.653257      4.808141
  C      -3.035163     -7.208232      3.576539
  H      -2.360630     -7.430788      5.585373
  H      -1.296943     -6.430382      4.599742
  H      -3.970644     -7.695043      3.866056
  H      -2.407747     -7.950292      3.055520
  H      -6.635309     -6.451521      1.766896
  H      -5.941090     -7.225987      3.191703
  H      -4.490037     -5.783506      0.906291
  H      -4.310819     -7.506496      1.347736
  H      -1.513800     -3.686160      1.163231
  H      -3.166618     -4.081991      0.629740
  H      -1.356529     -5.572887      2.620882
  H      -1.970646     -6.214292      1.069054
  C      -5.311813      0.919078      2.144647
  C      -3.988365      0.182243      2.063783
  N      -4.027498     -1.144509      2.761716
  C      -2.717346     -1.973406      2.650894
  C      -1.768187     -1.498160      3.757678
  C      -0.319094     -1.878698      3.518806
  F      -0.134409     -3.277788      3.588025
  C      -8.469588     -0.984281      3.594084
  C      -8.400461     -2.409492      3.058653
  N      -7.147413     -3.068593      3.471674
  C      -7.172991     -4.520413      3.257171
  C      -8.016024     -5.301984      4.293338
  C      -7.433609     -5.275283      5.692231
  F      -8.186255     -6.117753      6.523552
  C       1.149561     -4.499261      7.159854
  C      -0.112237     -5.315067      6.912300
  N      -1.221847     -4.414890      6.575181
  C      -2.600273     -4.875952      6.558672
  C      -2.916622     -5.819317      7.727942
  C      -4.395896     -6.114129      7.841724
  F      -4.628766     -6.944758      8.957130
  H      -5.225254      1.881432      1.621904
  H      -5.601767      1.126932      3.189159
  H      -6.107301      0.349027      1.655173
  H      -3.176120      0.762602      2.516923
  H      -3.713983     -0.035493      1.024131
  H      -4.794670     -1.735460      2.393010
  H      -2.303189     -1.673134      1.669637
  H      -2.111694     -1.892917      4.727824
  H      -1.778596     -0.398132      3.827323
  H       0.037745     -1.555905      2.521649
  H       0.319368     -1.430746      4.292238
  H      -7.608915     -0.393708      3.268154
  H      -8.487215     -0.977782      4.692040
  H      -9.384859     -0.479337      3.250578
  H      -8.434421     -2.407930      1.954794
  H      -9.299584     -2.962768      3.400165
  H      -7.005388     -2.880815      4.468992
  H      -7.655686     -4.669984      2.270719
  H      -9.037576     -4.893548      4.305470
  H      -8.098851     -6.355058      3.974994
  H      -6.405306     -5.656030      5.704764
  H      -7.453962     -4.265719      6.148631
  H       1.429299     -3.925788      6.258947
  H       1.996959     -5.155657      7.416890
  H       0.989167     -3.787306      7.984911
  H       0.093236     -6.067741      6.125663
  H      -0.370659     -5.872075      7.822851
  H      -1.029579     -3.916430      5.705196
  H      -3.232923     -3.980576      6.690708
  H      -2.371070     -6.771649      7.634849
  H      -2.575484     -5.336581      8.654380
  H      -4.983594     -5.190158      7.987308
  H      -4.768933     -6.647835      6.953783
  N      -4.646072     -2.907406      5.049769
  N      -4.903613     -1.905731      5.582124
  H      -4.333804     -1.013443      3.793438
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.007147864987
  N      -3.019186     -3.365725      2.657424
  C      -2.472162     -4.101385      1.503937
  C      -2.206614     -5.540375      1.912217
  N      -3.381166     -6.086275      2.645244
  C      -4.489293     -6.489521      1.736977
  C      -5.801082     -6.389087      2.499363
  N      -5.829551     -5.096362      3.189077
  Mo     -4.119553     -4.438463      3.952978
  N      -3.036167     -5.454767      5.240069
  C      -2.322745     -6.653210      4.792760
  C      -3.008232     -7.205344      3.556298
  H      -2.313643     -7.436434      5.572281
  H      -1.265496     -6.410968      4.581141
  H      -3.941596     -7.707806      3.849890
  H      -2.373613     -7.937909      3.028729
  H      -6.638304     -6.464191      1.785180
  H      -5.919080     -7.236568      3.198526
  H      -4.507830     -5.783561      0.893847
  H      -4.309755     -7.502492      1.338333
  H      -1.517695     -3.666382      1.170848
  H      -3.160357     -4.059718      0.640220
  H      -1.355509     -5.552440      2.604171
  H      -1.959524     -6.173239      1.043257
  C      -5.322932      0.903454      2.082649
  C      -4.008848      0.155304      2.006021
  N      -4.061083     -1.160487      2.722567
  C      -2.739170     -1.964764      2.654354
  C      -1.827567     -1.483240      3.787713
  C      -0.370263     -1.847300      3.585398
  F      -0.176617     -3.245563      3.633620
  C      -8.409901     -0.985580      3.635897
  C      -8.363309     -2.401001      3.085816
  N      -7.121639     -3.078608      3.492376
  C      -7.174502     -4.523814      3.274961
  C      -8.031655     -5.285990      4.313952
  C      -7.437368     -5.280169      5.708415
  F      -8.223348     -6.087708      6.554120
  C       1.163763     -4.521221      7.144524
  C      -0.110612     -5.335742      6.948582
  N      -1.215057     -4.443396      6.594754
  C      -2.593406     -4.895820      6.552694
  C      -2.934418     -5.828017      7.719548
  C      -4.423546     -6.095937      7.804589
  F      -4.691702     -6.908628      8.920800
  H      -5.218707      1.859724      1.553988
  H      -5.604487      1.122104      3.121089
  H      -6.136094      0.339701      1.605095
  H      -3.194138      0.735338      2.459043
  H      -3.730163     -0.071218      0.966867
  H      -4.807340     -1.766389      2.338519
  H      -2.301491     -1.662838      1.687195
  H      -2.188157     -1.886642      4.744199
  H      -1.855506     -0.382005      3.865121
  H       0.001509     -1.508322      2.607530
  H       0.249384     -1.409032      4.381484
  H      -7.535996     -0.403393      3.310743
  H      -8.415903     -0.994329      4.738360
  H      -9.319260     -0.467310      3.303393
  H      -8.400739     -2.392859      1.984813
  H      -9.265996     -2.941694      3.425326
  H      -6.967349     -2.889583      4.485872
  H      -7.662024     -4.662247      2.291469
  H      -9.041619     -4.847666      4.333959
  H      -8.147443     -6.331834      3.992949
  H      -6.411732     -5.687294      5.710316
  H      -7.420114     -4.275710      6.155486
  H       1.427110     -3.986065      6.219000
  H       2.009416     -5.174363      7.403532
  H       1.034613     -3.781520      7.944274
  H       0.083941     -6.124629      6.194701
  H      -0.365822     -5.851777      7.884084
  H      -0.999123     -3.936909      5.735792
  H      -3.215098     -3.998357      6.678034
  H      -2.404056     -6.789540      7.641893
  H      -2.599339     -5.343327      8.648837
  H      -4.999585     -5.165432      7.926686
  H      -4.794335     -6.629329      6.916436
  N      -4.640879     -2.915516      5.038224
  N      -4.871501     -1.908944      5.565012
  H      -4.328813     -1.022035      3.722545
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.006817941583
  N      -3.016114     -3.366507      2.667746
  C      -2.458529     -4.110242      1.523597
  C      -2.198889     -5.548487      1.945312
  N      -3.379436     -6.082866      2.676485
  C      -4.481411     -6.483659      1.764969
  C      -5.798309     -6.367001      2.515737
  N      -5.823382     -5.068752      3.197149
  Mo     -4.113151     -4.423525      3.975093
  N      -3.029694     -5.440403      5.261344
  C      -2.332360     -6.650823      4.818582
  C      -3.020698     -7.201803      3.587967
  H      -2.331794     -7.426534      5.600593
  H      -1.273590     -6.424461      4.602821
  H      -3.958796     -7.690012      3.880737
  H      -2.394920     -7.943732      3.063296
  H      -6.629085     -6.436760      1.790527
  H      -5.933815     -7.210127      3.219675
  H      -4.489222     -5.781762      0.921475
  H      -4.305273     -7.499716      1.372539
  H      -1.498683     -3.676292      1.192473
  H      -3.143779     -4.073915      0.652559
  H      -1.348463     -5.561383      2.641062
  H      -1.955102     -6.188235      1.080025
  C      -5.403708      0.837709      2.108833
  C      -4.055101      0.146780      2.050154
  N      -4.073661     -1.187630      2.734215
  C      -2.736852     -1.967454      2.671118
  C      -1.852636     -1.487542      3.825908
  C      -0.390642     -1.855442      3.663911
  F      -0.204258     -3.254578      3.733087
  C      -8.450964     -0.953257      3.551933
  C      -8.353836     -2.364741      2.994355
  N      -7.126194     -3.033649      3.458628
  C      -7.171423     -4.485779      3.250092
  C      -8.083276     -5.249351      4.246316
  C      -7.575300     -5.251651      5.674397
  F      -8.415400     -6.054562      6.470090
  C       1.239533     -4.591157      7.078232
  C      -0.052357     -5.370803      6.863561
  N      -1.145639     -4.448019      6.543732
  C      -2.537349     -4.876999      6.555312
  C      -2.832135     -5.805710      7.741895
  C      -4.311401     -6.091300      7.894851
  F      -4.516000     -6.886463      9.038758
  H      -5.331101      1.814392      1.612431
  H      -5.725217      1.008713      3.145798
  H      -6.175037      0.252501      1.589085
  H      -3.276512      0.743547      2.542583
  H      -3.740444     -0.040394      1.015482
  H      -4.803795     -1.805876      2.337061
  H      -2.292249     -1.652818      1.709136
  H      -2.240171     -1.893878      4.772635
  H      -1.883999     -0.387159      3.902788
  H       0.009695     -1.526836      2.690945
  H       0.207617     -1.410564      4.471631
  H      -7.574958     -0.353078      3.278313
  H      -8.521687     -0.968410      4.649242
  H      -9.345977     -0.447415      3.167272
  H      -8.334151     -2.345239      1.891510
  H      -9.268481     -2.922421      3.283857
  H      -7.024164     -2.838413      4.456491
  H      -7.621015     -4.624175      2.246746
  H      -9.093132     -4.812155      4.214108
  H      -8.182540     -6.296006      3.915014
  H      -6.566137     -5.676510      5.735175
  H      -7.568363     -4.245213      6.128976
  H       1.529614     -4.046187      6.167833
  H       2.062597     -5.271877      7.334328
  H       1.119202     -3.859674      7.891606
  H       0.117248     -6.145439      6.086371
  H      -0.309217     -5.907067      7.787454
  H      -0.950860     -3.961363      5.664643
  H      -3.148646     -3.971938      6.700723
  H      -2.296441     -6.760603      7.653043
  H      -2.463153     -5.310399      8.653056
  H      -4.895900     -5.165459      8.026840
  H      -4.708441     -6.649044      7.032707
  N      -4.617574     -2.890437      5.052176
  N      -4.855092     -1.880736      5.564816
  H      -4.326595     -1.081469      3.724968
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.007801696210
  N      -3.015912     -3.367543      2.681185
  C      -2.461917     -4.102242      1.530158
  C      -2.196760     -5.541748      1.941158
  N      -3.373180     -6.085464      2.672200
  C      -4.476061     -6.488693      1.760785
  C      -5.792226     -6.381014      2.514507
  N      -5.821170     -5.085619      3.199456
  Mo     -4.114381     -4.435430      3.978703
  N      -3.032480     -5.453294      5.265154
  C      -2.321635     -6.653155      4.816224
  C      -3.005874     -7.204855      3.581774
  H      -2.311891     -7.434040      5.594655
  H      -1.265368     -6.413008      4.601680
  H      -3.940262     -7.702575      3.873127
  H      -2.373268     -7.939854      3.055459
  H      -6.624283     -6.453348      1.792794
  H      -5.920601     -7.226133      3.215908
  H      -4.488680     -5.784873      0.917141
  H      -4.296591     -7.503188      1.365817
  H      -1.504816     -3.664489      1.200338
  H      -3.148685     -4.061671      0.661966
  H      -1.345221     -5.556222      2.634348
  H      -1.951238     -6.175321      1.072044
  C      -5.376735      0.865498      2.099883
  C      -4.055306      0.129797      2.011564
  N      -4.081450     -1.178000      2.744268
  C      -2.747792     -1.964982      2.679918
  C      -1.853858     -1.474259      3.823497
  C      -0.390264     -1.826624      3.643065
  F      -0.186870     -3.223744      3.699637
  C      -8.427086     -0.970574      3.607372
  C      -8.332645     -2.366312      3.012659
  N      -7.109260     -3.050139      3.465543
  C      -7.163804     -4.497923      3.243946
  C      -8.071700     -5.260657      4.240631
  C      -7.541990     -5.275849      5.660572
  F      -8.388272     -6.062840      6.466056
  C       1.226735     -4.587279      7.030202
  C      -0.075810     -5.370477      6.915598
  N      -1.167813     -4.459528      6.567618
  C      -2.556705     -4.887528      6.564123
  C      -2.878698     -5.807695      7.748573
  C      -4.365305     -6.072270      7.872253
  F      -4.608192     -6.854501      9.016509
  H      -5.292371      1.817904      1.560366
  H      -5.646557      1.090266      3.141437
  H      -6.189300      0.287668      1.639263
  H      -3.238994      0.720520      2.446985
  H      -3.790457     -0.104395      0.972152
  H      -4.825189     -1.801265      2.380823
  H      -2.307338     -1.655698      1.715386
  H      -2.223485     -1.881603      4.775732
  H      -1.894198     -0.373606      3.898737
  H      -0.005656     -1.487578      2.668570
  H       0.213294     -1.381044      4.446786
  H      -7.546125     -0.367255      3.353697
  H      -8.498996     -1.017164      4.704870
  H      -9.320568     -0.450428      3.237477
  H      -8.308679     -2.319132      1.911089
  H      -9.248713     -2.927220      3.283163
  H      -6.998475     -2.866546      4.465375
  H      -7.613677     -4.628503      2.240465
  H      -9.077221     -4.812872      4.224117
  H      -8.185434     -6.302967      3.903196
  H      -6.535670     -5.716345      5.708139
  H      -7.512464     -4.271497      6.114824
  H       1.478136     -4.103224      6.073700
  H       2.059062     -5.254960      7.294341
  H       1.143947     -3.806472      7.799319
  H       0.065648     -6.198767      6.190749
  H      -0.307473     -5.837434      7.882926
  H      -0.960841     -3.976679      5.690665
  H      -3.165688     -3.980303      6.696185
  H      -2.350959     -6.769787      7.670958
  H      -2.522643     -5.313443      8.665188
  H      -4.938540     -5.137178      7.982759
  H      -4.753469     -6.629998      7.006163
  N      -4.626980     -2.913028      5.067012
  N      -4.862245     -1.911079      5.598415
  H      -4.334534     -1.026917      3.746888
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.008142031042
  N      -3.009622     -3.367284      2.684779
  C      -2.447162     -4.098669      1.535857
  C      -2.183044     -5.539244      1.944847
  N      -3.361880     -6.085009      2.670954
  C      -4.461252     -6.487201      1.753748
  C      -5.781300     -6.380045      2.501224
  N      -5.809857     -5.085968      3.188662
  Mo     -4.108929     -4.437172      3.977616
  N      -3.031231     -5.452825      5.266760
  C      -2.316274     -6.651018      4.819622
  C      -2.996010     -7.203984      3.582276
  H      -2.306425     -7.433146      5.597842
  H      -1.259998     -6.407707      4.608047
  H      -3.930712     -7.703664      3.870460
  H      -2.360095     -7.938105      3.058646
  H      -6.610431     -6.451689      1.776549
  H      -5.912607     -7.226067      3.200802
  H      -4.469534     -5.781580      0.911233
  H      -4.280010     -7.501020      1.357502
  H      -1.488685     -3.658629      1.214696
  H      -3.127129     -4.056303      0.662784
  H      -1.333586     -5.555102      2.640138
  H      -1.934431     -6.171796      1.075949
  C      -5.414109      0.832753      2.066681
  C      -4.098637      0.089196      1.962124
  N      -4.099159     -1.187841      2.746511
  C      -2.757491     -1.962528      2.681288
  C      -1.866858     -1.458131      3.822238
  C      -0.399874     -1.797660      3.644294
  F      -0.182820     -3.192323      3.709356
  C      -8.372153     -0.965063      3.709851
  C      -8.283775     -2.329761      3.045369
  N      -7.070653     -3.045216      3.477357
  C      -7.145532     -4.487756      3.228418
  C      -8.060420     -5.254733      4.214264
  C      -7.521064     -5.303293      5.630127
  F      -8.389148     -6.068779      6.432520
  C       1.220556     -4.609011      6.984133
  C      -0.098452     -5.372363      6.977259
  N      -1.179264     -4.467020      6.585728
  C      -2.569006     -4.886231      6.570216
  C      -2.913752     -5.802164      7.750054
  C      -4.404820     -6.052641      7.848953
  F      -4.677591     -6.821936      8.995199
  H      -5.346699      1.759375      1.481602
  H      -5.645479      1.105962      3.105904
  H      -6.244396      0.238825      1.661795
  H      -3.265162      0.694358      2.342001
  H      -3.872120     -0.189547      0.924024
  H      -4.845941     -1.831144      2.423130
  H      -2.321537     -1.651554      1.715328
  H      -2.231592     -1.865188      4.776574
  H      -1.917062     -0.357435      3.891974
  H      -0.017665     -1.460497      2.668087
  H       0.198662     -1.341569      4.445942
  H      -7.482475     -0.357288      3.497999
  H      -8.455385     -1.068777      4.802907
  H      -9.258178     -0.417864      3.360917
  H      -8.248017     -2.227716      1.948013
  H      -9.206506     -2.895097      3.277715
  H      -6.950735     -2.885838      4.480746
  H      -7.592418     -4.597456      2.221321
  H      -9.058928     -4.790952      4.213708
  H      -8.192931     -6.288159      3.857973
  H      -6.528831     -5.777857      5.668610
  H      -7.455245     -4.305152      6.093393
  H       1.444386     -4.209082      5.982429
  H       2.050686     -5.269064      7.273158
  H       1.178825     -3.767674      7.689670
  H       0.004455     -6.262224      6.322758
  H      -0.309165     -5.749602      7.987980
  H      -0.955181     -4.002738      5.703459
  H      -3.174604     -3.975867      6.691970
  H      -2.390519     -6.767704      7.679287
  H      -2.570119     -5.310849      8.672667
  H      -4.969934     -5.110583      7.940140
  H      -4.783304     -6.613756      6.980871
  N      -4.630426     -2.921392      5.071856
  N      -4.870542     -1.928040      5.616717
  H      -4.339864     -1.002819      3.742429
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.523181819350
  N      -2.997738     -3.366562      2.694372
  C      -2.434616     -4.096637      1.545782
  C      -2.172464     -5.536716      1.956251
  N      -3.352287     -6.081222      2.681846
  C      -4.449677     -6.483522      1.762595
  C      -5.772275     -6.366103      2.503907
  N      -5.798088     -5.067427      3.182905
  Mo     -4.098540     -4.430163      3.985945
  N      -3.028018     -5.449675      5.279864
  C      -2.312375     -6.648109      4.834325
  C      -2.989843     -7.199943      3.594970
  H      -2.305095     -7.429591      5.613406
  H      -1.255310     -6.405487      4.624646
  H      -3.926853     -7.697400      3.880402
  H      -2.354015     -7.936223      3.074064
  H      -6.598476     -6.437532      1.775424
  H      -5.910762     -7.206664      3.208603
  H      -4.453018     -5.782554      0.916389
  H      -4.271551     -7.500022      1.372239
  H      -1.474773     -3.657604      1.227602
  H      -3.112692     -4.053606      0.671582
  H      -1.323129     -5.554527      2.651844
  H      -1.924237     -6.168565      1.086621
  C      -5.447535      0.795619      2.061151
  C      -4.141300      0.041550      1.923108
  N      -4.103732     -1.197080      2.766023
  C      -2.755808     -1.961125      2.687494
  C      -1.859370     -1.451890      3.821271
  C      -0.392843     -1.786517      3.631308
  F      -0.173219     -3.181616      3.690988
  C      -8.394646     -0.974214      3.767658
  C      -8.255999     -2.294395      3.025954
  N      -7.047249     -3.016311      3.462169
  C      -7.129340     -4.457997      3.204617
  C      -8.062849     -5.220922      4.175435
  C      -7.534893     -5.292083      5.595236
  F      -8.437277     -6.025417      6.390595
  C       1.228190     -4.630215      6.942379
  C      -0.103362     -5.368152      7.013203
  N      -1.179153     -4.463413      6.606855
  C      -2.568854     -4.886114      6.585517
  C      -2.911689     -5.812361      7.757165
  C      -4.401766     -6.075838      7.842118
  F      -4.679393     -6.842851      8.988653
  H      -5.408566      1.694087      1.431357
  H      -5.622411      1.117060      3.097169
  H      -6.300508      0.187732      1.729328
  H      -3.286803      0.658327      2.232462
  H      -3.968802     -0.285172      0.888846
  H      -4.859034     -1.862373      2.505583
  H      -2.329687     -1.647784      1.718122
  H      -2.213092     -1.862412      4.778281
  H      -1.915912     -0.351080      3.891172
  H      -0.018915     -1.446987      2.652965
  H       0.210776     -1.331570      4.429526
  H      -7.509889     -0.338293      3.631022
  H      -8.520627     -1.147052      4.847808
  H      -9.274970     -0.421093      3.414434
  H      -8.183808     -2.128173      1.938133
  H      -9.175212     -2.887248      3.192612
  H      -6.941292     -2.867614      4.468608
  H      -7.562566     -4.559430      2.190308
  H      -9.054584     -4.742691      4.175244
  H      -8.209075     -6.247677      3.806006
  H      -6.560751     -5.802121      5.641872
  H      -7.435185     -4.298195      6.060096
  H       1.430642     -4.286731      5.915580
  H       2.054290     -5.288985      7.243788
  H       1.221007     -3.752429      7.602871
  H      -0.035378     -6.293114      6.404692
  H      -0.289490     -5.688456      8.048980
  H      -0.948571     -4.004533      5.723612
  H      -3.179644     -3.980051      6.712917
  H      -2.376761     -6.771253      7.685403
  H      -2.580308     -5.321936      8.685181
  H      -4.974520     -5.137800      7.925423
  H      -4.768439     -6.642066      6.972217
  N      -4.620995     -2.919418      5.084718
  N      -4.873480     -1.937499      5.644914
  H      -4.307691     -0.966465      3.762260
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.008625087415
  N      -2.988310     -3.367643      2.695089
  C      -2.426678     -4.098967      1.547463
  C      -2.164264     -5.537428      1.962849
  N      -3.342866     -6.079288      2.692551
  C      -4.439773     -6.484407      1.774425
  C      -5.763571     -6.354070      2.511181
  N      -5.784746     -5.048364      3.177320
  Mo     -4.086035     -4.421730      3.991753
  N      -3.021279     -5.442787      5.290993
  C      -2.305060     -6.642307      4.848640
  C      -2.981682     -7.195563      3.609283
  H      -2.299458     -7.421434      5.630187
  H      -1.247529     -6.400617      4.639164
  H      -3.920474     -7.690356      3.894280
  H      -2.346653     -7.935026      3.091709
  H      -6.587865     -6.427214      1.780104
  H      -5.908739     -7.186588      3.224045
  H      -4.439740     -5.790406      0.922890
  H      -4.265596     -7.504606      1.392431
  H      -1.466559     -3.660855      1.228894
  H      -3.105012     -4.058084      0.673554
  H      -1.312827     -5.555090      2.656147
  H      -1.919149     -6.170900      1.093381
  C      -5.484838      0.761375      2.082973
  C      -4.189634     -0.002337      1.900995
  N      -4.107007     -1.207296      2.787943
  C      -2.754228     -1.961792      2.683265
  C      -1.842478     -1.449773      3.802854
  C      -0.378827     -1.781839      3.588384
  F      -0.158690     -3.177787      3.642271
  C      -8.422260     -0.991242      3.821609
  C      -8.224065     -2.256622      3.001414
  N      -7.020027     -2.985079      3.443181
  C      -7.110693     -4.426411      3.178995
  C      -8.063832     -5.182706      4.134985
  C      -7.549458     -5.274483      5.559239
  F      -8.486835     -5.971422      6.347742
  C       1.232427     -4.647645      6.926417
  C      -0.109381     -5.358018      7.059150
  N      -1.178992     -4.454720      6.632626
  C      -2.568410     -4.883137      6.600422
  C      -2.911171     -5.822041      7.761326
  C      -4.399761     -6.100934      7.827172
  F      -4.684491     -6.869118      8.971269
  H      -5.480944      1.635031      1.418074
  H      -5.598921      1.122275      3.113918
  H      -6.357071      0.144099      1.824865
  H      -3.317059      0.621100      2.140625
  H      -4.074684     -0.367716      0.871884
  H      -4.869887     -1.889854      2.592054
  H      -2.345248     -1.645745      1.707510
  H      -2.177838     -1.864168      4.764905
  H      -1.903319     -0.348868      3.874286
  H      -0.020822     -1.441782      2.604374
  H       0.237287     -1.328078      4.377323
  H      -7.547360     -0.329656      3.770889
  H      -8.596005     -1.239062      4.880219
  H      -9.295252     -0.431261      3.461730
  H      -8.112474     -2.020219      1.929846
  H      -9.135812     -2.875998      3.093631
  H      -6.929548     -2.846327      4.452461
  H      -7.529185     -4.520805      2.157314
  H      -9.048588     -4.690133      4.133823
  H      -8.223326     -6.202979      3.753725
  H      -6.596241     -5.821562      5.616135
  H      -7.414484     -4.285675      6.024517
  H       1.422420     -4.357797      5.881045
  H       2.052496     -5.304018      7.246964
  H       1.251272     -3.738126      7.541845
  H      -0.070110     -6.312512      6.495941
  H      -0.276995     -5.625063      8.113905
  H      -0.939018     -4.002476      5.748778
  H      -3.186611     -3.982812      6.733355
  H      -2.362789     -6.772934      7.688987
  H      -2.595711     -5.333437      8.696322
  H      -4.981445     -5.167934      7.903634
  H      -4.751001     -6.670421      6.952968
  N      -4.607778     -2.915543      5.094578
  N      -4.873835     -1.944653      5.668397
  H      -4.265767     -0.945827      3.784593
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.008279777106
  N      -3.001017     -3.374014      2.719625
  C      -2.429862     -4.096085      1.569576
  C      -2.158103     -5.537642      1.973785
  N      -3.333649     -6.090055      2.701628
  C      -4.434153     -6.496188      1.787426
  C      -5.758329     -6.376965      2.529162
  N      -5.781192     -5.076793      3.205085
  Mo     -4.084057     -4.444852      4.012975
  N      -3.005588     -5.462643      5.299308
  C      -2.283149     -6.654122      4.845412
  C      -2.961737     -7.208543      3.609398
  H      -2.264925     -7.436473      5.621113
  H      -1.229756     -6.402411      4.629834
  H      -3.893766     -7.711466      3.897511
  H      -2.324188     -7.939970      3.084275
  H      -6.582769     -6.448029      1.799901
  H      -5.899766     -7.214965      3.235869
  H      -4.439803     -5.797352      0.938727
  H      -4.256133     -7.513800      1.399617
  H      -1.473959     -3.646792      1.250824
  H      -3.110756     -4.055981      0.695947
  H      -1.305890     -5.554901      2.665970
  H      -1.910684     -6.165937      1.101466
  C      -5.576839      0.704290      2.033862
  C      -4.248212     -0.011418      1.905116
  N      -4.175533     -1.233045      2.768047
  C      -2.804057     -1.958638      2.710870
  C      -1.939122     -1.410629      3.853293
  C      -0.457202     -1.694222      3.696228
  F      -0.186686     -3.079537      3.777841
  C      -8.283647     -0.934894      3.781093
  C      -8.118873     -2.211840      2.971024
  N      -6.963120     -2.995501      3.449381
  C      -7.093733     -4.433705      3.183421
  C      -8.080907     -5.167581      4.122169
  C      -7.592310     -5.271168      5.553597
  F      -8.560116     -5.944906      6.323341
  C       1.266065     -4.733798      6.849877
  C      -0.081118     -5.427852      7.003661
  N      -1.141187     -4.504757      6.600929
  C      -2.537863     -4.897288      6.599170
  C      -2.893747     -5.805610      7.784017
  C      -4.387898     -6.043905      7.875303
  F      -4.677304     -6.789545      9.033003
  H      -5.567472      1.593604      1.390341
  H      -5.761103      1.035490      3.067195
  H      -6.409285      0.065411      1.713668
  H      -3.412129      0.635213      2.202370
  H      -4.067040     -0.349134      0.876906
  H      -4.912022     -1.925092      2.516269
  H      -2.375021     -1.635135      1.746433
  H      -2.293987     -1.824359      4.808575
  H      -2.035527     -0.312112      3.909800
  H      -0.074949     -1.351548      2.721927
  H       0.113003     -1.209578      4.501656
  H      -7.372204     -0.321167      3.763741
  H      -8.510330     -1.170383      4.831989
  H      -9.112964     -0.330236      3.389421
  H      -7.962540     -1.979795      1.903603
  H      -9.060374     -2.789289      3.031621
  H      -6.888215     -2.856104      4.460390
  H      -7.494928     -4.517839      2.154872
  H      -9.051933     -4.649646      4.103465
  H      -8.260346     -6.184701      3.739785
  H      -6.656475     -5.844178      5.625229
  H      -7.440146     -4.284028      6.023327
  H       1.440255     -4.444321      5.799968
  H       2.084419     -5.402624      7.154136
  H       1.306424     -3.825834      7.468852
  H      -0.065941     -6.380119      6.434074
  H      -0.235598     -5.698197      8.058569
  H      -0.910741     -4.063435      5.707883
  H      -3.130598     -3.978468      6.722581
  H      -2.372822     -6.773756      7.721904
  H      -2.554074     -5.310703      8.706108
  H      -4.944928     -5.094525      7.944693
  H      -4.764172     -6.617038      7.013814
  N      -4.601068     -2.938189      5.117818
  N      -4.851184     -1.956410      5.678327
  H      -4.395514     -0.977939      3.737000
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009156311871
  N      -3.002957     -3.372274      2.727010
  C      -2.432646     -4.095318      1.578249
  C      -2.158820     -5.534509      1.988634
  N      -3.332572     -6.087034      2.718655
  C      -4.430414     -6.497174      1.804285
  C      -5.754832     -6.366056      2.541690
  N      -5.776312     -5.057237      3.202399
  Mo     -4.080284     -4.436111      4.025824
  N      -3.003434     -5.456795      5.316349
  C      -2.283607     -6.651316      4.864449
  C      -2.962565     -7.204530      3.628161
  H      -2.269301     -7.432064      5.642213
  H      -1.228894     -6.403784      4.649174
  H      -3.897252     -7.703753      3.915460
  H      -2.326997     -7.939243      3.104918
  H      -6.577431     -6.441863      1.809344
  H      -5.900965     -7.195257      3.258367
  H      -4.432763     -5.806580      0.950042
  H      -4.255137     -7.518668      1.425917
  H      -1.475996     -3.646780      1.260320
  H      -3.113110     -4.057767      0.704176
  H      -1.306046     -5.549003      2.680770
  H      -1.911084     -6.163236      1.116460
  C      -5.547820      0.738746      2.089364
  C      -4.246070     -0.016050      1.916897
  N      -4.163099     -1.220589      2.803872
  C      -2.798012     -1.958514      2.716443
  C      -1.907682     -1.426196      3.844813
  C      -0.435231     -1.737563      3.658217
  F      -0.194266     -3.129099      3.734274
  C      -8.417684     -0.985698      3.748153
  C      -8.148226     -2.216996      2.895501
  N      -6.975490     -2.966045      3.395728
  C      -7.089038     -4.412358      3.156602
  C      -8.084962     -5.129125      4.098777
  C      -7.605538     -5.220787      5.535054
  F      -8.598559     -5.846456      6.313407
  C       1.281814     -4.739368      6.816322
  C      -0.072138     -5.406378      7.021325
  N      -1.133287     -4.483232      6.615546
  C      -2.528631     -4.893377      6.614658
  C      -2.859814     -5.819898      7.791746
  C      -4.348117     -6.092378      7.881793
  F      -4.620361     -6.847163      9.038601
  H      -5.548092      1.613165      1.425478
  H      -5.671397      1.097863      3.121312
  H      -6.410977      0.114009      1.826773
  H      -3.379636      0.612777      2.164468
  H      -4.120375     -0.379440      0.888718
  H      -4.921220     -1.910776      2.602723
  H      -2.383654     -1.634247      1.745487
  H      -2.251531     -1.837791      4.805401
  H      -1.987675     -0.326301      3.904276
  H      -0.064305     -1.403426      2.676057
  H       0.159920     -1.265517      4.452499
  H      -7.544154     -0.323807      3.804014
  H      -8.684845     -1.278321      4.774505
  H      -9.254856     -0.406970      3.335036
  H      -7.961573     -1.936837      1.844590
  H      -9.059801     -2.843029      2.895574
  H      -6.920444     -2.810363      4.405602
  H      -7.478554     -4.516601      2.124649
  H      -9.053242     -4.605825      4.072987
  H      -8.269546     -6.148192      3.724305
  H      -6.689762     -5.822504      5.624405
  H      -7.421794     -4.230771      5.985676
  H       1.442149     -4.488263      5.755537
  H       2.094750     -5.408428      7.130479
  H       1.347640     -3.810080      7.400541
  H      -0.084563     -6.375211      6.481579
  H      -0.202147     -5.643763      8.088448
  H      -0.904805     -4.044545      5.721115
  H      -3.135333     -3.985380      6.752258
  H      -2.314950     -6.772936      7.722743
  H      -2.530192     -5.323153      8.716938
  H      -4.924776     -5.155238      7.955365
  H      -4.713148     -6.670212      7.018817
  N      -4.598702     -2.938987      5.141201
  N      -4.869453     -1.974551      5.722283
  H      -4.341498     -0.959167      3.786189
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009223200447
  N      -3.007964     -3.380110      2.727669
  C      -2.435591     -4.103278      1.580763
  C      -2.157081     -5.540738      1.996245
  N      -3.329732     -6.094369      2.727993
  C      -4.426627     -6.505686      1.812385
  C      -5.753164     -6.362395      2.543717
  N      -5.767386     -5.048487      3.195707
  Mo     -4.074213     -4.439853      4.032825
  N      -3.000199     -5.461663      5.328491
  C      -2.282359     -6.658691      4.877986
  C      -2.961067     -7.210797      3.640320
  H      -2.272127     -7.439108      5.656892
  H      -1.226336     -6.414297      4.664479
  H      -3.897818     -7.707619      3.927134
  H      -2.326682     -7.947954      3.118888
  H      -6.572867     -6.437681      1.807888
  H      -5.907543     -7.184890      3.266054
  H      -4.423586     -5.820543      0.953987
  H      -4.255418     -7.530200      1.440651
  H      -1.480752     -3.652435      1.262533
  H      -3.115751     -4.070657      0.707057
  H      -1.303769     -5.551190      2.687615
  H      -1.908644     -6.170627      1.125090
  C      -5.618497      0.681464      2.122237
  C      -4.314609     -0.062263      1.918901
  N      -4.183540     -1.240289      2.834769
  C      -2.813523     -1.965397      2.714008
  C      -1.903219     -1.428722      3.823210
  C      -0.435704     -1.740759      3.605361
  F      -0.194868     -3.131803      3.687294
  C      -8.389373     -0.982605      3.769702
  C      -8.070979     -2.157446      2.856320
  N      -6.919063     -2.934839      3.366446
  C      -7.066089     -4.380035      3.128163
  C      -8.088977     -5.065823      4.063415
  C      -7.621022     -5.173443      5.502881
  F      -8.653304     -5.733043      6.281244
  C       1.281787     -4.714997      6.828743
  C      -0.071497     -5.378941      7.048603
  N      -1.140841     -4.464453      6.639228
  C      -2.529688     -4.901809      6.630140
  C      -2.840556     -5.847055      7.797519
  C      -4.322277     -6.156429      7.877512
  F      -4.582478     -6.926844      9.026896
  H      -5.656555      1.539032      1.437988
  H      -5.706096      1.064301      3.148742
  H      -6.483161      0.039388      1.908641
  H      -3.446651      0.582541      2.116420
  H      -4.224208     -0.451520      0.896283
  H      -4.948229     -1.942627      2.693801
  H      -2.422153     -1.636775      1.735139
  H      -2.226182     -1.839327      4.791755
  H      -1.984590     -0.328526      3.881303
  H      -0.086549     -1.415705      2.612458
  H       0.177303     -1.262364      4.381923
  H      -7.521594     -0.326477      3.920806
  H      -8.717926     -1.340438      4.757030
  H      -9.199314     -0.375104      3.344124
  H      -7.837994     -1.813451      1.834068
  H      -8.975683     -2.786659      2.776129
  H      -6.874515     -2.782465      4.377434
  H      -7.443479     -4.478451      2.091293
  H      -9.040399     -4.511962      4.035149
  H      -8.303995     -6.077449      3.686118
  H      -6.742307     -5.827017      5.603488
  H      -7.381312     -4.193091      5.945516
  H       1.442457     -4.482128      5.764607
  H       2.095325     -5.376245      7.156070
  H       1.346831     -3.775018      7.394734
  H      -0.086580     -6.353269      6.520557
  H      -0.192366     -5.604220      8.119952
  H      -0.914131     -4.020472      5.747876
  H      -3.154289     -4.008236      6.779257
  H      -2.270511     -6.784511      7.723093
  H      -2.527217     -5.349512      8.728247
  H      -4.920661     -5.233880      7.956569
  H      -4.669911     -6.735065      7.008258
  N      -4.602777     -2.950019      5.151586
  N      -4.895351     -1.997519      5.743478
  H      -4.298406     -0.944658      3.823130
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.008767275417
  N      -3.042790     -3.383284      2.723067
  C      -2.471680     -4.102123      1.572651
  C      -2.182463     -5.538773      1.981280
  N      -3.349372     -6.104880      2.710972
  C      -4.445954     -6.519803      1.795170
  C      -5.767983     -6.398282      2.537166
  N      -5.790030     -5.091955      3.202668
  Mo     -4.099602     -4.462783      4.026919
  N      -3.008683     -5.479094      5.315054
  C      -2.287506     -6.670709      4.857069
  C      -2.969091     -7.222308      3.619060
  H      -2.271348     -7.458046      5.631769
  H      -1.232585     -6.420441      4.643294
  H      -3.900764     -7.728648      3.910265
  H      -2.331118     -7.951459      3.090556
  H      -6.593624     -6.480115      1.809424
  H      -5.903966     -7.229542      3.252639
  H      -4.451438     -5.828373      0.941461
  H      -4.265222     -7.539755      1.414994
  H      -1.521247     -3.646372      1.252749
  H      -3.153099     -4.069913      0.701624
  H      -1.330733     -5.540755      2.673523
  H      -1.926298     -6.164614      1.109689
  C      -5.519936      0.783615      2.139198
  C      -4.228556      0.010685      1.970028
  N      -4.172495     -1.215443      2.830144
  C      -2.824048     -1.973569      2.714414
  C      -1.901992     -1.461839      3.824965
  C      -0.444473     -1.812445      3.604792
  F      -0.234444     -3.205345      3.699280
  C      -8.394662     -0.999548      3.701336
  C      -8.118665     -2.224217      2.844046
  N      -6.950516     -2.979330      3.348791
  C      -7.090697     -4.429143      3.145648
  C      -8.098632     -5.088039      4.116388
  C      -7.609145     -5.145777      5.551371
  F      -8.623619     -5.690317      6.362515
  C       1.267989     -4.608435      6.877277
  C      -0.063058     -5.336701      7.015746
  N      -1.162179     -4.445407      6.630139
  C      -2.538880     -4.915504      6.616842
  C      -2.827163     -5.861151      7.788778
  C      -4.303080     -6.189409      7.885932
  F      -4.537279     -6.978392      9.028171
  H      -5.492843      1.673881      1.497534
  H      -5.656108      1.120728      3.175375
  H      -6.388600      0.180228      1.843578
  H      -3.358468      0.624414      2.239401
  H      -4.095525     -0.334655      0.934734
  H      -4.959722     -1.876376      2.628593
  H      -2.424456     -1.651066      1.736462
  H      -2.239268     -1.858054      4.794284
  H      -1.948759     -0.360060      3.882649
  H      -0.092996     -1.503775      2.608212
  H       0.183549     -1.339326      4.373421
  H      -7.508460     -0.354987      3.786099
  H      -8.690266     -1.298552      4.719166
  H      -9.212495     -0.403271      3.275029
  H      -7.923468     -1.936912      1.797633
  H      -9.026272     -2.853293      2.827416
  H      -6.876240     -2.796841      4.352622
  H      -7.487555     -4.552083      2.120324
  H      -9.050401     -4.533495      4.079759
  H      -8.315624     -6.112288      3.777110
  H      -6.720584     -5.787269      5.654628
  H      -7.373101     -4.149782      5.957368
  H       1.445554     -4.308601      5.834475
  H       2.098972     -5.256166      7.186138
  H       1.282370     -3.703010      7.499122
  H      -0.019785     -6.273581      6.425311
  H      -0.206055     -5.633662      8.065605
  H      -0.950635     -3.972005      5.750175
  H      -3.175596     -4.031590      6.764931
  H      -2.250887     -6.793978      7.707936
  H      -2.507934     -5.360977      8.715510
  H      -4.914336     -5.277775      7.982251
  H      -4.654736     -6.762953      7.015681
  N      -4.646619     -2.974096      5.146400
  N      -4.932678     -2.014196      5.727671
  H      -4.296017     -0.954531      3.846518
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009354354856
  N      -3.012097     -3.380980      2.730108
  C      -2.441148     -4.106201      1.583133
  C      -2.167245     -5.544656      1.995943
  N      -3.343972     -6.098124      2.719649
  C      -4.439059     -6.502547      1.798529
  C      -5.764479     -6.368722      2.532476
  N      -5.780260     -5.062156      3.197755
  Mo     -4.086993     -4.447421      4.028828
  N      -3.014146     -5.474025      5.322571
  C      -2.302136     -6.673210      4.870159
  C      -2.981188     -7.219099      3.629228
  H      -2.297251     -7.458260      5.646034
  H      -1.244166     -6.433251      4.660823
  H      -3.919691     -7.714867      3.914018
  H      -2.347773     -7.955524      3.105478
  H      -6.586279     -6.441276      1.798940
  H      -5.913667     -7.199101      3.246775
  H      -4.434422     -5.810598      0.945553
  H      -4.265734     -7.523928      1.418803
  H      -1.484835     -3.658835      1.266050
  H      -3.119622     -4.070182      0.708771
  H      -1.318830     -5.554938      2.692765
  H      -1.913372     -6.173856      1.125923
  C      -5.548974      0.731747      2.101337
  C      -4.242407     -0.017444      1.937609
  N      -4.161077     -1.227968      2.816983
  C      -2.802028     -1.969648      2.715111
  C      -1.895877     -1.438064      3.830835
  C      -0.428889     -1.761556      3.626750
  F      -0.192531     -3.150900      3.726183
  C      -8.410248     -0.985980      3.741324
  C      -8.123974     -2.201547      2.873480
  N      -6.956000     -2.956503      3.379111
  C      -7.084458     -4.403946      3.148667
  C      -8.088833     -5.095821      4.099730
  C      -7.606110     -5.181615      5.535805
  F      -8.611419     -5.772542      6.325575
  C       1.270349     -4.649258      6.846309
  C      -0.065107     -5.364427      7.002662
  N      -1.155779     -4.461870      6.623572
  C      -2.539323     -4.912810      6.621675
  C      -2.837862     -5.855675      7.793363
  C      -4.318269     -6.163152      7.893483
  F      -4.560275     -6.951369      9.034987
  H      -5.543757      1.612544      1.445891
  H      -5.685785      1.081854      3.133502
  H      -6.407614      0.106947      1.821808
  H      -3.383656      0.616665      2.196995
  H      -4.104500     -0.374656      0.907489
  H      -4.932507     -1.908375      2.621794
  H      -2.398764     -1.649050      1.738016
  H      -2.233448     -1.838025      4.798461
  H      -1.964096     -0.337194      3.883953
  H      -0.072325     -1.448128      2.632837
  H       0.181540     -1.275995      4.401455
  H      -7.529907     -0.335366      3.833758
  H      -8.708592     -1.295088      4.754715
  H      -9.229955     -0.391343      3.315999
  H      -7.923307     -1.903274      1.830795
  H      -9.030054     -2.833484      2.846975
  H      -6.899111     -2.792832      4.387397
  H      -7.475817     -4.510018      2.118536
  H      -9.047951     -4.554692      4.070906
  H      -8.290589     -6.115009      3.735438
  H      -6.703746     -5.804748      5.628025
  H      -7.396418     -4.191627      5.972095
  H       1.437953     -4.353925      5.799480
  H       2.098490     -5.304491      7.147526
  H       1.300197     -3.741722      7.465576
  H      -0.037822     -6.305255      6.416947
  H      -0.200255     -5.655511      8.055190
  H      -0.945995     -4.000206      5.736613
  H      -3.167109     -4.021695      6.770736
  H      -2.274391     -6.796048      7.711107
  H      -2.509668     -5.359660      8.719174
  H      -4.915718     -5.242450      7.995064
  H      -4.680822     -6.728825      7.021907
  N      -4.620412     -2.950743      5.142529
  N      -4.898121     -1.985874      5.719068
  H      -4.326681     -0.968293      3.807365
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009365677936
  N      -3.012411     -3.385916      2.743098
  C      -2.437034     -4.107316      1.596152
  C      -2.159893     -5.545434      2.008894
  N      -3.335750     -6.100834      2.733673
  C      -4.429755     -6.508701      1.813170
  C      -5.757981     -6.369321      2.542374
  N      -5.773506     -5.059065      3.200717
  Mo     -4.083399     -4.450097      4.041857
  N      -3.012044     -5.475231      5.336535
  C      -2.294121     -6.671033      4.883563
  C      -2.970769     -7.220042      3.643717
  H      -2.284101     -7.453805      5.659829
  H      -1.238087     -6.425885      4.671780
  H      -3.908121     -7.717006      3.927634
  H      -2.335607     -7.955964      3.121570
  H      -6.576883     -6.442045      1.805701
  H      -5.912607     -7.195252      3.260587
  H      -4.424254     -5.819976      0.957521
  H      -4.256737     -7.531614      1.437839
  H      -1.481441     -3.656049      1.280391
  H      -3.115414     -4.072795      0.720995
  H      -1.310212     -5.556036      2.704749
  H      -1.906429     -6.173766      1.138067
  C      -5.596558      0.690678      2.129192
  C      -4.287156     -0.049157      1.948818
  N      -4.177512     -1.242469      2.847528
  C      -2.811308     -1.972230      2.734636
  C      -1.907643     -1.438335      3.851775
  C      -0.438407     -1.758526      3.655439
  F      -0.199414     -3.147997      3.764520
  C      -8.402904     -0.990033      3.735360
  C      -8.070947     -2.165556      2.828048
  N      -6.924542     -2.940178      3.354845
  C      -7.069680     -4.387086      3.123960
  C      -8.097347     -5.067132      4.058308
  C      -7.638429     -5.161499      5.501736
  F      -8.672646     -5.721709      6.277123
  C       1.279757     -4.679456      6.759374
  C      -0.058560     -5.368026      6.991321
  N      -1.144513     -4.462204      6.610751
  C      -2.529948     -4.906755      6.628537
  C      -2.823330     -5.843286      7.807308
  C      -4.304792     -6.145543      7.915850
  F      -4.544948     -6.924513      9.063873
  H      -5.614827      1.560278      1.459419
  H      -5.713139      1.055929      3.159321
  H      -6.455072      0.053465      1.879443
  H      -3.426549      0.594514      2.179081
  H      -4.169225     -0.421368      0.922868
  H      -4.945467     -1.935585      2.683556
  H      -2.412391     -1.644098      1.758686
  H      -2.245394     -1.841217      4.818537
  H      -1.981657     -0.337316      3.904161
  H      -0.077751     -1.450298      2.661309
  H       0.167060     -1.267655      4.430291
  H      -7.532388     -0.342630      3.907005
  H      -8.756550     -1.345962      4.714610
  H      -9.198152     -0.375283      3.292958
  H      -7.824620     -1.821535      1.808674
  H      -8.972393     -2.797706      2.734910
  H      -6.889371     -2.781226      4.364928
  H      -7.442454     -4.490584      2.086000
  H      -9.049189     -4.515087      4.018187
  H      -8.307227     -6.082757      3.688663
  H      -6.756430     -5.809075      5.612742
  H      -7.408035     -4.176275      5.938935
  H       1.416997     -4.431177      5.694659
  H       2.108941     -5.332627      7.063646
  H       1.340034     -3.746015      7.336901
  H      -0.066394     -6.333664      6.446591
  H      -0.161989     -5.612160      8.059976
  H      -0.941550     -4.018417      5.713264
  H      -3.155580     -4.013607      6.778309
  H      -2.260371     -6.784782      7.727019
  H      -2.489744     -5.342295      8.728955
  H      -4.897341     -5.221082      8.014767
  H      -4.673373     -6.715237      7.048935
  N      -4.615463     -2.958958      5.159755
  N      -4.902761     -2.000901      5.744610
  H      -4.310970     -0.961106      3.837598
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009454437261
  N      -3.018729     -3.381617      2.731439
  C      -2.448897     -4.103894      1.581901
  C      -2.167401     -5.541633      1.992526
  N      -3.338810     -6.099648      2.721934
  C      -4.437709     -6.508209      1.807266
  C      -5.761043     -6.372713      2.546091
  N      -5.774447     -5.063772      3.206176
  Mo     -4.079835     -4.451317      4.035997
  N      -3.001140     -5.478703      5.324272
  C      -2.286311     -6.674081      4.866554
  C      -2.968149     -7.220052      3.628197
  H      -2.275463     -7.459726      5.640197
  H      -1.230487     -6.430103      4.652714
  H      -3.903724     -7.718355      3.915890
  H      -2.335182     -7.954284      3.101060
  H      -6.585278     -6.446916      1.815712
  H      -5.908214     -7.200137      3.264072
  H      -4.438208     -5.818732      0.952128
  H      -4.264909     -7.530417      1.429818
  H      -1.495691     -3.651900      1.260041
  H      -3.132282     -4.070360      0.710661
  H      -1.315153     -5.549650      2.685148
  H      -1.915789     -6.169173      1.120603
  C      -5.584481      0.715235      2.123835
  C      -4.277150     -0.029225      1.947327
  N      -4.178509     -1.232707      2.834445
  C      -2.817373     -1.967779      2.717102
  C      -1.904001     -1.434265      3.825970
  C      -0.437307     -1.753014      3.611874
  F      -0.196888     -3.142212      3.709544
  C      -8.406980     -0.987576      3.714063
  C      -8.095098     -2.187717      2.832728
  N      -6.934846     -2.946202      3.352884
  C      -7.073917     -4.396848      3.143319
  C      -8.086001     -5.068211      4.100928
  C      -7.607554     -5.138636      5.539415
  F      -8.624877     -5.699305      6.335836
  C       1.279096     -4.669366      6.858230
  C      -0.059836     -5.378031      7.014440
  N      -1.144862     -4.471575      6.629738
  C      -2.529166     -4.920305      6.625189
  C      -2.831439     -5.865564      7.794974
  C      -4.312449     -6.173902      7.888295
  F      -4.558452     -6.967791      9.024788
  H      -5.591983      1.591871      1.463061
  H      -5.708802      1.070856      3.156475
  H      -6.443666      0.085197      1.860198
  H      -3.417403      0.610008      2.190896
  H      -4.151750     -0.392192      0.918733
  H      -4.952280     -1.917734      2.657839
  H      -2.424482     -1.642899      1.737492
  H      -2.232950     -1.837783      4.795628
  H      -1.976680     -0.333515      3.880676
  H      -0.089024     -1.439059      2.615245
  H       0.177421     -1.265621      4.381877
  H      -7.530462     -0.338618      3.845586
  H      -8.737005     -1.315106      4.711344
  H      -9.212057     -0.383780      3.274102
  H      -7.873448     -1.871008      1.799168
  H      -8.996384     -2.824502      2.776450
  H      -6.883315     -2.770289      4.359253
  H      -7.462101     -4.514389      2.112993
  H      -9.040637     -4.520370      4.063741
  H      -8.295257     -6.090469      3.749318
  H      -6.717080     -5.775349      5.645054
  H      -7.381784     -4.145020      5.960418
  H       1.453893     -4.382868      5.809480
  H       2.103037     -5.325782      7.169951
  H       1.308843     -3.756627      7.470349
  H      -0.036523     -6.322243      6.433408
  H      -0.199044     -5.663561      8.068126
  H      -0.931890     -4.016957      5.739480
  H      -3.157911     -4.029444      6.775500
  H      -2.266456     -6.805679      7.714008
  H      -2.507202     -5.369933      8.722628
  H      -4.910156     -5.253469      7.993030
  H      -4.671734     -6.734859      7.011897
  N      -4.610352     -2.959667      5.156243
  N      -4.895100     -1.999607      5.737849
  H      -4.331506     -0.966835      3.825163
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009453771076
  N      -3.018626     -3.386855      2.729488
  C      -2.448211     -4.111588      1.582001
  C      -2.168632     -5.548485      1.996250
  N      -3.342528     -6.104118      2.722971
  C      -4.439541     -6.510650      1.804990
  C      -5.764102     -6.373476      2.540849
  N      -5.776759     -5.065482      3.203374
  Mo     -4.083030     -4.453464      4.034009
  N      -3.007378     -5.480321      5.326171
  C      -2.293813     -6.677409      4.870960
  C      -2.975331     -7.224087      3.631850
  H      -2.285251     -7.462661      5.645985
  H      -1.236995     -6.435423      4.658594
  H      -3.912238     -7.720889      3.919189
  H      -2.342414     -7.959824      3.106593
  H      -6.587545     -6.446660      1.809345
  H      -5.912741     -7.201660      3.257723
  H      -4.436373     -5.821324      0.949899
  H      -4.267268     -7.533170      1.428009
  H      -1.494263     -3.661461      1.260840
  H      -3.129970     -4.079095      0.709771
  H      -1.319062     -5.555135      2.691964
  H      -1.913957     -6.177809      1.126515
  C      -5.566625      0.722426      2.113979
  C      -4.260962     -0.026552      1.943039
  N      -4.173779     -1.236662      2.822528
  C      -2.813851     -1.974160      2.713388
  C      -1.903001     -1.441154      3.824402
  C      -0.436956     -1.765884      3.615628
  F      -0.200990     -3.155177      3.719790
  C      -8.407604     -0.994636      3.747647
  C      -8.087842     -2.179431      2.848950
  N      -6.931572     -2.946513      3.366136
  C      -7.073965     -4.394811      3.141641
  C      -8.093008     -5.070487      4.088840
  C      -7.623525     -5.151901      5.529640
  F      -8.646523     -5.716478      6.316110
  C       1.271379     -4.634650      6.850555
  C      -0.060235     -5.357676      7.004541
  N      -1.155066     -4.459055      6.628672
  C      -2.535758     -4.919348      6.626134
  C      -2.826896     -5.866861      7.796458
  C      -4.305479     -6.183231      7.897528
  F      -4.540274     -6.984765      9.031163
  H      -5.563951      1.604120      1.459767
  H      -5.698116      1.071388      3.147499
  H      -6.426947      0.098557      1.838187
  H      -3.401088      0.608241      2.197643
  H      -4.128409     -0.383255      0.912482
  H      -4.948835     -1.917190      2.634729
  H      -2.415921     -1.652653      1.734546
  H      -2.237050     -1.840275      4.793889
  H      -1.971262     -0.340116      3.876191
  H      -0.085010     -1.457150      2.618556
  H       0.177342     -1.277000      4.385049
  H      -7.529448     -0.352777      3.902307
  H      -8.750977     -1.338962      4.734883
  H      -9.204855     -0.379604      3.308947
  H      -7.858116     -1.845644      1.822880
  H      -8.987761     -2.815873      2.774003
  H      -6.882908     -2.780322      4.374506
  H      -7.458532     -4.501956      2.109103
  H      -9.046168     -4.519681      4.049668
  H      -8.302133     -6.089727      3.728672
  H      -6.733997     -5.790240      5.635820
  H      -7.399169     -4.161788      5.958768
  H       1.439244     -4.337897      5.803982
  H       2.102554     -5.285538      7.153295
  H       1.295042     -3.726995      7.470153
  H      -0.028116     -6.296751      6.415804
  H      -0.194827     -5.652897      8.056110
  H      -0.948702     -3.996905      5.740865
  H      -3.169999     -4.033022      6.778187
  H      -2.258201     -6.803978      7.711199
  H      -2.499751     -5.370888      8.722734
  H      -4.907532     -5.266780      8.010594
  H      -4.667392     -6.741157      7.020543
  N      -4.616525     -2.956603      5.147223
  N      -4.898590     -1.992395      5.723071
  H      -4.323508     -0.965929      3.812022
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009501991401
  N      -3.019458     -3.386556      2.735425
  C      -2.449506     -4.108530      1.585945
  C      -2.168135     -5.545883      1.997322
  N      -3.340523     -6.104146      2.724700
  C      -4.438220     -6.511417      1.807915
  C      -5.762333     -6.375281      2.545054
  N      -5.775231     -5.066939      3.206759
  Mo     -4.081741     -4.456027      4.038786
  N      -3.004867     -5.484352      5.328200
  C      -2.289059     -6.679062      4.870453
  C      -2.970618     -7.224959      3.631281
  H      -2.278019     -7.465287      5.644174
  H      -1.233036     -6.434602      4.657179
  H      -3.906401     -7.723676      3.918532
  H      -2.336998     -7.958923      3.104413
  H      -6.586278     -6.448847      1.814185
  H      -5.910049     -7.203311      3.262277
  H      -4.436782     -5.821821      0.953004
  H      -4.265485     -7.533668      1.430488
  H      -1.496302     -3.656821      1.264477
  H      -3.132363     -4.075003      0.714497
  H      -1.317647     -5.552982      2.692002
  H      -1.913818     -6.173408      1.126175
  C      -5.581779      0.713481      2.128626
  C      -4.275907     -0.033536      1.951417
  N      -4.179757     -1.239479      2.835806
  C      -2.818048     -1.973243      2.720720
  C      -1.905426     -1.439131      3.829967
  C      -0.438772     -1.760172      3.618579
  F      -0.198916     -3.149104      3.722849
  C      -8.404183     -0.991402      3.719651
  C      -8.082814     -2.179922      2.826140
  N      -6.926247     -2.943635      3.347878
  C      -7.071030     -4.393889      3.138045
  C      -8.090766     -5.059167      4.091626
  C      -7.621356     -5.127028      5.533176
  F      -8.645277     -5.682129      6.325166
  C       1.274128     -4.643824      6.839459
  C      -0.057528     -5.364683      7.002858
  N      -1.151481     -4.465271      6.627550
  C      -2.532751     -4.923839      6.627805
  C      -2.824634     -5.871613      7.797703
  C      -4.303788     -6.185746      7.898752
  F      -4.539611     -6.988804      9.031039
  H      -5.585480      1.592382      1.470716
  H      -5.706539      1.066501      3.161744
  H      -6.442806      0.086891      1.861458
  H      -3.415080      0.603734      2.196849
  H      -4.150425     -0.394399      0.921658
  H      -4.953874     -1.923508      2.656721
  H      -2.423989     -1.649735      1.741048
  H      -2.236169     -1.840281      4.799806
  H      -1.976641     -0.338219      3.882829
  H      -0.089279     -1.450773      2.620818
  H       0.175505     -1.269627      4.386864
  H      -7.526564     -0.348885      3.873824
  H      -8.749955     -1.331857      4.707333
  H      -9.200093     -0.377752      3.276663
  H      -7.852677     -1.850335      1.798670
  H      -8.982071     -2.817493      2.753601
  H      -6.875725     -2.768256      4.354563
  H      -7.455753     -4.510324      2.106407
  H      -9.043483     -4.508175      4.047374
  H      -8.300677     -6.081598      3.741176
  H      -6.732865     -5.765619      5.646275
  H      -7.395573     -4.133066      5.952512
  H       1.437398     -4.351884      5.790427
  H       2.106139     -5.294172      7.141523
  H       1.301267     -3.733357      7.454711
  H      -0.029781     -6.306536      6.418373
  H      -0.188145     -5.654977      8.056386
  H      -0.946382     -4.006312      5.737899
  H      -3.166263     -4.036992      6.780449
  H      -2.257011     -6.809495      7.711582
  H      -2.496530     -5.376473      8.724179
  H      -4.903999     -5.268307      8.013849
  H      -4.666950     -6.741354      7.020684
  N      -4.614648     -2.962897      5.156612
  N      -4.898554     -2.001322      5.736420
  H      -4.325687     -0.969586      3.827926
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009514027252
  N      -3.021387     -3.387130      2.734702
  C      -2.451848     -4.108991      1.584863
  C      -2.169033     -5.546095      1.996192
  N      -3.340344     -6.105201      2.724733
  C      -4.438741     -6.513551      1.809262
  C      -5.762307     -6.377106      2.547515
  N      -5.774845     -5.068146      3.207881
  Mo     -4.081112     -4.457127      4.039215
  N      -3.003310     -5.485401      5.327855
  C      -2.286761     -6.679340      4.869395
  C      -2.968812     -7.225713      3.630867
  H      -2.274307     -7.465510      5.642865
  H      -1.231207     -6.434027      4.655051
  H      -3.903953     -7.725003      3.918832
  H      -2.335175     -7.959253      3.103487
  H      -6.586971     -6.451442      1.817632
  H      -5.909095     -7.204413      3.265706
  H      -4.438397     -5.824627      0.953775
  H      -4.266028     -7.536043      1.432526
  H      -1.499217     -3.656644      1.262236
  H      -3.135701     -4.075993      0.714062
  H      -1.317969     -5.552341      2.690240
  H      -1.914845     -6.173546      1.124945
  C      -5.582510      0.715906      2.134646
  C      -4.278349     -0.033066      1.953416
  N      -4.181479     -1.239179      2.837479
  C      -2.820518     -1.973387      2.720037
  C      -1.906472     -1.440106      3.828457
  C      -0.440273     -1.762277      3.615833
  F      -0.201998     -3.151590      3.719210
  C      -8.405452     -0.993692      3.715496
  C      -8.079058     -2.178928      2.819175
  N      -6.923321     -2.943081      3.342983
  C      -7.069936     -4.394011      3.137498
  C      -8.090140     -5.055890      4.092991
  C      -7.622026     -5.118369      5.535198
  F      -8.645807     -5.672653      6.327844
  C       1.274812     -4.642481      6.845123
  C      -0.056715     -5.364981      7.002557
  N      -1.150556     -4.465421      6.627138
  C      -2.531730     -4.924665      6.627468
  C      -2.822890     -5.872922      7.797356
  C      -4.301809     -6.188308      7.898412
  F      -4.536404     -6.994761      9.028482
  H      -5.586708      1.595001      1.477005
  H      -5.703600      1.068859      3.168386
  H      -6.445263      0.090909      1.870108
  H      -3.415861      0.602835      2.196525
  H      -4.156352     -0.393926      0.923389
  H      -4.957001     -1.922753      2.659781
  H      -2.427660     -1.649597      1.740016
  H      -2.236589     -1.841822      4.798393
  H      -1.977144     -0.339185      3.881889
  H      -0.091294     -1.452841      2.617914
  H       0.175119     -1.272811      4.383910
  H      -7.528373     -0.352144      3.877114
  H      -8.757350     -1.337789      4.699665
  H      -9.198128     -0.377614      3.270047
  H      -7.845704     -1.845407      1.793634
  H      -8.976795     -2.817839      2.741161
  H      -6.873029     -2.765118      4.349206
  H      -7.454743     -4.513021      2.106193
  H      -9.043127     -4.505715      4.046074
  H      -8.299134     -6.079702      3.745939
  H      -6.732687     -5.755091      5.651317
  H      -7.398424     -4.122610      5.951748
  H       1.440781     -4.346987      5.797451
  H       2.106675     -5.293080      7.147456
  H       1.299298     -3.733879      7.463343
  H      -0.026797     -6.305160      6.415423
  H      -0.190000     -5.658644      8.054784
  H      -0.945830     -4.008021      5.736452
  H      -3.166031     -4.038334      6.780322
  H      -2.254590     -6.810447      7.711087
  H      -2.494931     -5.377543      8.723767
  H      -4.902536     -5.271560      8.016533
  H      -4.664930     -6.741580      7.018767
  N      -4.614865     -2.964568      5.157027
  N      -4.901197     -2.003586      5.736749
  H      -4.329374     -0.970416      3.828777
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009540364172
  N      -3.024986     -3.391092      2.736097
  C      -2.458490     -4.112021      1.584068
  C      -2.172215     -5.548610      1.994323
  N      -3.340724     -6.110054      2.725530
  C      -4.441220     -6.519815      1.813218
  C      -5.762919     -6.382602      2.555090
  N      -5.773725     -5.072578      3.213149
  Mo     -4.079032     -4.462759      4.042697
  N      -2.999223     -5.492731      5.328112
  C      -2.280714     -6.684051      4.866627
  C      -2.964777     -7.230706      3.629458
  H      -2.264184     -7.470992      5.638861
  H      -1.226387     -6.436391      4.649374
  H      -3.898130     -7.731905      3.919378
  H      -2.331181     -7.962599      3.099820
  H      -6.590139     -6.458616      1.828453
  H      -5.906594     -7.208618      3.275284
  H      -4.443384     -5.832164      0.956681
  H      -4.269031     -7.542796      1.437651
  H      -1.507531     -3.658470      1.257619
  H      -3.145810     -4.079443      0.715801
  H      -1.319935     -5.552853      2.686994
  H      -1.917987     -6.175388      1.122585
  C      -5.583582      0.720122      2.156334
  C      -4.285547     -0.035936      1.961473
  N      -4.186294     -1.243435      2.843589
  C      -2.826346     -1.976528      2.720593
  C      -1.908745     -1.443301      3.826218
  C      -0.442900     -1.765730      3.610724
  F      -0.204420     -3.155161      3.714496
  C      -8.411920     -1.002399      3.700686
  C      -8.065644     -2.175074      2.794789
  N      -6.912414     -2.939437      3.326209
  C      -7.065102     -4.392275      3.134862
  C      -8.090760     -5.040769      4.093755
  C      -7.632538     -5.083439      5.539813
  F      -8.658344     -5.635073      6.331479
  C       1.275346     -4.628090      6.852447
  C      -0.051225     -5.362143      6.998483
  N      -1.149336     -4.466701      6.625938
  C      -2.529113     -4.931420      6.627751
  C      -2.815775     -5.881472      7.797572
  C      -4.293725     -6.200515      7.901619
  F      -4.521942     -7.019554      9.023796
  H      -5.587766      1.601120      1.501223
  H      -5.693314      1.071165      3.192234
  H      -6.452602      0.101686      1.898177
  H      -3.417454      0.595139      2.197001
  H      -4.175228     -0.396283      0.930144
  H      -4.964723     -1.926287      2.668725
  H      -2.437229     -1.652809      1.739091
  H      -2.236462     -1.845807      4.796799
  H      -1.979601     -0.342452      3.880190
  H      -0.096085     -1.457021      2.611860
  H       0.174227     -1.276044      4.377246
  H      -7.537261     -0.364988      3.890432
  H      -8.785930     -1.360077      4.671597
  H      -9.192949     -0.377823      3.246566
  H      -7.820990     -1.827482      1.776530
  H      -8.956980     -2.819697      2.696600
  H      -6.863270     -2.752632      4.330790
  H      -7.448530     -4.519340      2.104086
  H      -9.044089     -4.492543      4.033400
  H      -8.295896     -6.069425      3.758667
  H      -6.739927     -5.712639      5.669708
  H      -7.418807     -4.081238      5.946483
  H       1.441486     -4.320864      5.808009
  H       2.111628     -5.275326      7.150260
  H       1.291016     -3.725433      7.479720
  H      -0.012245     -6.297407      6.403830
  H      -0.187306     -5.665782      8.047414
  H      -0.948570     -4.011639      5.732847
  H      -3.166635     -4.047470      6.781594
  H      -2.246065     -6.817961      7.708749
  H      -2.486011     -5.386293      8.723465
  H      -4.895677     -5.286198      8.031933
  H      -4.658985     -6.744818      7.017110
  N      -4.614108     -2.971174      5.160774
  N      -4.904231     -2.010965      5.740062
  H      -4.332958     -0.975302      3.835170
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009559158602
  N      -3.027434     -3.394957      2.737644
  C      -2.463220     -4.115521      1.584274
  C      -2.174569     -5.551656      1.994474
  N      -3.341332     -6.114561      2.727363
  C      -4.442961     -6.525289      1.816727
  C      -5.763632     -6.386874      2.560407
  N      -5.773106     -5.075752      3.216380
  Mo     -4.078104     -4.467142      4.045551
  N      -2.997490     -5.498044      5.329490
  C      -2.277485     -6.687837      4.866871
  C      -2.962490     -7.235065      3.630344
  H      -2.258760     -7.475107      5.638733
  H      -1.223723     -6.438867      4.648246
  H      -3.894702     -7.737646      3.921440
  H      -2.328617     -7.965892      3.099585
  H      -6.592397     -6.464542      1.835735
  H      -5.905369     -7.211598      3.282429
  H      -4.446085     -5.838895      0.959234
  H      -4.271320     -7.548840      1.442460
  H      -1.513408     -3.661314      1.255173
  H      -3.152841     -4.083460      0.717728
  H      -1.321705     -5.554077      2.686500
  H      -1.919890     -6.178304      1.122768
  C      -5.583639      0.723092      2.171923
  C      -4.291134     -0.039509      1.965762
  N      -4.190657     -1.248189      2.846399
  C      -2.830711     -1.979878      2.721046
  C      -1.911169     -1.445973      3.824753
  C      -0.445612     -1.768635      3.607524
  F      -0.207051     -3.158128      3.711564
  C      -8.416881     -1.011326      3.694994
  C      -8.051378     -2.168926      2.776801
  N      -6.901152     -2.935846      3.313152
  C      -7.060712     -4.389612      3.131188
  C      -8.091811     -5.026497      4.091866
  C      -7.640653     -5.057523      5.540409
  F      -8.668835     -5.606599      6.330559
  C       1.274515     -4.614630      6.854298
  C      -0.047989     -5.357444      6.993528
  N      -1.150277     -4.465086      6.625665
  C      -2.528423     -4.935793      6.628896
  C      -2.809422     -5.888093      7.798214
  C      -4.286029     -6.212220      7.905162
  F      -4.507728     -7.040915      9.021503
  H      -5.586899      1.606549      1.520094
  H      -5.684544      1.071126      3.209834
  H      -6.458031      0.110942      1.917407
  H      -3.417997      0.587014      2.194884
  H      -4.190787     -0.399547      0.933279
  H      -4.970380     -1.931003      2.672508
  H      -2.443667     -1.656715      1.738522
  H      -2.237442     -1.848510      4.795887
  H      -1.982179     -0.345149      3.878470
  H      -0.099852     -1.460387      2.608083
  H       0.172395     -1.278852      4.373222
  H      -7.545966     -0.377601      3.913027
  H      -8.810401     -1.385173      4.651900
  H      -9.188006     -0.378302      3.235602
  H      -7.795668     -1.805099      1.766988
  H      -8.936666     -2.817777      2.657209
  H      -6.852363     -2.743414      4.316710
  H      -7.442890     -4.521569      2.100611
  H      -9.044048     -4.477381      4.022226
  H      -8.296660     -6.057769      3.764622
  H      -6.746839     -5.683156      5.679118
  H      -7.432116     -4.051819      5.941138
  H       1.437990     -4.296440      5.812681
  H       2.114886     -5.259719      7.145229
  H       1.285175     -3.717864      7.490013
  H      -0.003222     -6.288260      6.392319
  H      -0.184009     -5.669459      8.040004
  H      -0.953529     -4.009691      5.731814
  H      -3.169307     -4.054510      6.784145
  H      -2.237127     -6.822760      7.706583
  H      -2.478582     -5.393061      8.723786
  H      -4.890166     -5.300711      8.044677
  H      -4.652419     -6.750427      7.017384
  N      -4.615607     -2.976296      5.163046
  N      -4.909785     -2.017156      5.742312
  H      -4.334074     -0.978778      3.837885
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009577171146
  N      -3.028948     -3.397962      2.738776
  C      -2.468065     -4.118552      1.583849
  C      -2.177523     -5.554391      1.993633
  N      -3.342281     -6.118170      2.728920
  C      -4.445341     -6.529899      1.820428
  C      -5.764431     -6.391342      2.566887
  N      -5.773046     -5.079286      3.220967
  Mo     -4.077482     -4.470205      4.048084
  N      -2.995253     -5.501439      5.330018
  C      -2.274243     -6.690145      4.866662
  C      -2.960518     -7.238360      3.631136
  H      -2.253201     -7.477488      5.638581
  H      -1.221060     -6.439930      4.646406
  H      -3.891552     -7.742360      3.923856
  H      -2.326449     -7.968175      3.099218
  H      -6.595075     -6.471298      1.844663
  H      -5.903212     -7.214946      3.290711
  H      -4.450094     -5.844280      0.962346
  H      -4.274041     -7.553765      1.446836
  H      -1.519433     -3.664156      1.251774
  H      -3.160258     -4.086744      0.719418
  H      -1.323450     -5.555554      2.684135
  H      -1.923713     -6.181176      1.121791
  C      -5.578474      0.730343      2.191619
  C      -4.293114     -0.040562      1.971361
  N      -4.191942     -1.251410      2.849067
  C      -2.832651     -1.982825      2.721018
  C      -1.910935     -1.448494      3.822845
  C      -0.445526     -1.770837      3.604043
  F      -0.205832     -3.160057      3.708502
  C      -8.428752     -1.023271      3.687906
  C      -8.040576     -2.166295      2.760638
  N      -6.893895     -2.934350      3.304494
  C      -7.057547     -4.388697      3.128668
  C      -8.095249     -5.017222      4.087701
  C      -7.652856     -5.042303      5.539077
  F      -8.683609     -5.594103      6.323941
  C       1.276525     -4.606807      6.853588
  C      -0.043205     -5.355155      6.989527
  N      -1.148052     -4.465093      6.623524
  C      -2.525706     -4.937871      6.628591
  C      -2.804637     -5.889185      7.799105
  C      -4.281227     -6.212004      7.910061
  F      -4.499820     -7.044925      9.023828
  H      -5.580209      1.617344      1.544584
  H      -5.668983      1.073529      3.232058
  H      -6.459510      0.126295      1.940536
  H      -3.413851      0.579947      2.193201
  H      -4.204945     -0.399471      0.937233
  H      -4.972968     -1.933648      2.675512
  H      -2.447638     -1.660386      1.737397
  H      -2.235812     -1.850695      4.794554
  H      -1.981817     -0.347703      3.876251
  H      -0.100768     -1.462728      2.604247
  H       0.172921     -1.280548      4.369110
  H      -7.564271     -0.390228      3.932680
  H      -8.840020     -1.412336      4.631173
  H      -9.192429     -0.385561      3.222525
  H      -7.772313     -1.787384      1.759753
  H      -8.918660     -2.819937      2.618588
  H      -6.848123     -2.737691      4.307309
  H      -7.436650     -4.523632      2.097478
  H      -9.046144     -4.466791      4.009221
  H      -8.299838     -6.049965      3.764811
  H      -6.757261     -5.664000      5.684534
  H      -7.451398     -4.034743      5.938679
  H       1.436571     -4.280748      5.813906
  H       2.119839     -5.250835      7.137988
  H       1.285015     -3.714590      7.495640
  H       0.005395     -6.283933      6.385426
  H      -0.179166     -5.670819      8.034822
  H      -0.953509     -4.010272      5.728782
  H      -3.166997     -4.056927      6.783488
  H      -2.233725     -6.824467      7.705948
  H      -2.470572     -5.394306      8.723560
  H      -4.883934     -5.300417      8.054901
  H      -4.650871     -6.746397      7.021363
  N      -4.616085     -2.979943      5.165734
  N      -4.911732     -2.021284      5.744965
  H      -4.331962     -0.981682      3.841829
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009599021601
  N      -3.030608     -3.401608      2.740330
  C      -2.473308     -4.122355      1.583844
  C      -2.180523     -5.557940      1.993606
  N      -3.343081     -6.122531      2.731818
  C      -4.447700     -6.535531      1.825642
  C      -5.765245     -6.396076      2.574666
  N      -5.772662     -5.082363      3.225615
  Mo     -4.076613     -4.473329      4.051405
  N      -2.992144     -5.504158      5.331384
  C      -2.270952     -6.692771      4.868200
  C      -2.958315     -7.242089      3.633609
  H      -2.248785     -7.479656      5.640695
  H      -1.218048     -6.442370      4.646777
  H      -3.888202     -7.747358      3.927861
  H      -2.324083     -7.971062      3.100746
  H      -6.597581     -6.479031      1.854688
  H      -5.901360     -7.217698      3.301220
  H      -4.453953     -5.850977      0.966807
  H      -4.277064     -7.559893      1.453025
  H      -1.525971     -3.667590      1.248505
  H      -3.168359     -4.091264      0.721666
  H      -1.324801     -5.557815      2.682125
  H      -1.928147     -6.185010      1.121554
  C      -5.579868      0.733308      2.214394
  C      -4.301988     -0.045142      1.976467
  N      -4.197037     -1.257290      2.852188
  C      -2.836616     -1.986182      2.721105
  C      -1.912940     -1.449941      3.820258
  C      -0.447664     -1.770384      3.598316
  F      -0.205840     -3.159287      3.701650
  C      -8.440518     -1.038144      3.681542
  C      -8.020594     -2.157621      2.739152
  N      -6.880019     -2.930223      3.291323
  C      -7.052274     -4.385042      3.123372
  C      -8.098576     -4.999945      4.081549
  C      -7.662380     -5.023024      5.534923
  F      -8.697758     -5.572042      6.315574
  C       1.280911     -4.603277      6.853431
  C      -0.037785     -5.353870      6.987505
  N      -1.144034     -4.464506      6.623117
  C      -2.521320     -4.939369      6.629139
  C      -2.798058     -5.890429      7.800184
  C      -4.274487     -6.213148      7.913789
  F      -4.491006     -7.046725      9.027494
  H      -5.581574      1.625431      1.574432
  H      -5.658632      1.068703      3.258358
  H      -6.467547      0.137721      1.966462
  H      -3.416146      0.569737      2.187798
  H      -4.229171     -0.403487      0.940861
  H      -4.977627     -1.941391      2.680019
  H      -2.454682     -1.663933      1.736153
  H      -2.235207     -1.852033      4.792930
  H      -1.985035     -0.349198      3.872966
  H      -0.104817     -1.461215      2.598112
  H       0.171241     -1.279693      4.362743
  H      -7.587782     -0.404602      3.964249
  H      -8.873723     -1.451458      4.604441
  H      -9.196144     -0.394692      3.210801
  H      -7.734227     -1.755131      1.752604
  H      -8.888745     -2.815873      2.563702
  H      -6.836780     -2.728562      4.293292
  H      -7.427992     -4.523514      2.091478
  H      -9.044911     -4.442587      3.996029
  H      -8.309696     -6.032765      3.762904
  H      -6.768937     -5.646895      5.684687
  H      -7.460662     -4.015428      5.934077
  H       1.437332     -4.269139      5.815789
  H       2.125893     -5.248348      7.130163
  H       1.290160     -3.715937      7.502086
  H       0.012091     -6.281152      6.381408
  H      -0.173286     -5.671716      8.032249
  H      -0.950779     -4.008478      5.728810
  H      -3.163071     -4.058843      6.784331
  H      -2.227287     -6.825642      7.705749
  H      -2.462191     -5.395645      8.724036
  H      -4.876734     -5.301495      8.060047
  H      -4.645481     -6.747141      7.025484
  N      -4.617773     -2.985146      5.169930
  N      -4.918442     -2.029305      5.751432
  H      -4.332451     -0.986080      3.845108
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009618818203
  N      -3.032115     -3.401775      2.741981
  C      -2.476587     -4.122374      1.584558
  C      -2.182593     -5.557979      1.993291
  N      -3.343583     -6.123632      2.733033
  C      -4.448786     -6.538539      1.828344
  C      -5.765151     -6.401870      2.579863
  N      -5.774089     -5.087674      3.229578
  Mo     -4.078358     -4.474505      4.052845
  N      -2.990774     -5.503190      5.331372
  C      -2.268909     -6.691505      4.868774
  C      -2.956246     -7.242367      3.634767
  H      -2.245652     -7.477981      5.641911
  H      -1.216270     -6.440000      4.647004
  H      -3.884895     -7.749550      3.929957
  H      -2.320980     -7.970082      3.101402
  H      -6.598685     -6.488043      1.861724
  H      -5.897627     -7.223019      3.307541
  H      -4.457526     -5.853649      0.969752
  H      -4.276759     -7.562472      1.455080
  H      -1.529954     -3.667317      1.247957
  H      -3.172836     -4.091401      0.723483
  H      -1.325744     -5.557551      2.680311
  H      -1.931400     -6.184797      1.120736
  C      -5.569076      0.746838      2.230759
  C      -4.297754     -0.039681      1.983715
  N      -4.197306     -1.256757      2.853166
  C      -2.837486     -1.986730      2.722829
  C      -1.914538     -1.450943      3.822890
  C      -0.448893     -1.770387      3.602246
  F      -0.205876     -3.159000      3.703866
  C      -8.453348     -1.049942      3.669275
  C      -8.019767     -2.163939      2.727090
  N      -6.880758     -2.934687      3.285203
  C      -7.052817     -4.390132      3.122334
  C      -8.102076     -5.000027      4.080327
  C      -7.668031     -5.020535      5.534424
  F      -8.703012     -5.572498      6.313613
  C       1.286222     -4.611290      6.843460
  C      -0.034052     -5.358158      6.982163
  N      -1.138677     -4.466722      6.618469
  C      -2.517167     -4.936606      6.627324
  C      -2.796441     -5.883346      7.801064
  C      -4.274191     -6.198898      7.917782
  F      -4.493518     -7.024206      9.037109
  H      -5.564351      1.645231      1.599633
  H      -5.644254      1.072450      3.278010
  H      -6.461949      0.161228      1.977691
  H      -3.407104      0.568347      2.194367
  H      -4.231499     -0.393598      0.946007
  H      -4.978073     -1.939243      2.675081
  H      -2.455025     -1.664372      1.738059
  H      -2.237771     -1.853042      4.795158
  H      -1.986398     -0.350220      3.875846
  H      -0.105028     -1.459192      2.603083
  H       0.168616     -1.280219      4.368260
  H      -7.607127     -0.410851      3.959556
  H      -8.889344     -1.468523      4.588635
  H      -9.211141     -0.411095      3.195640
  H      -7.726758     -1.756450      1.744633
  H      -8.882952     -2.825589      2.541027
  H      -6.838325     -2.728495      4.286254
  H      -7.426347     -4.531921      2.090255
  H      -9.046804     -4.440483      3.990740
  H      -8.315212     -6.033478      3.764966
  H      -6.772876     -5.641926      5.685149
  H      -7.470043     -4.012166      5.933285
  H       1.438498     -4.275867      5.805647
  H       2.130463     -5.259689      7.114426
  H       1.301688     -3.725429      7.493958
  H       0.012240     -6.286754      6.377734
  H      -0.168154     -5.673082      8.027873
  H      -0.945120     -4.010277      5.724423
  H      -3.155193     -4.053136      6.780528
  H      -2.230262     -6.821476      7.707903
  H      -2.457130     -5.388143      8.723358
  H      -4.872561     -5.283823      8.058286
  H      -4.648156     -6.737378      7.033497
  N      -4.621651     -2.987503      5.172434
  N      -4.922504     -2.032432      5.754775
  H      -4.336483     -0.990181      3.847436
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009647080497
  N      -3.032738     -3.401157      2.741700
  C      -2.478525     -4.121457      1.583511
  C      -2.183069     -5.557069      1.991187
  N      -3.342177     -6.123280      2.733416
  C      -4.448514     -6.540280      1.831120
  C      -5.763431     -6.406571      2.585848
  N      -5.773977     -5.091683      3.234165
  Mo     -4.077954     -4.474189      4.053711
  N      -2.985263     -5.499359      5.330002
  C      -2.263803     -6.688247      4.867894
  C      -2.951882     -7.240799      3.635176
  H      -2.239785     -7.473589      5.642046
  H      -1.211556     -6.436307      4.645099
  H      -3.879135     -7.749630      3.931748
  H      -2.316030     -7.967568      3.101233
  H      -6.598326     -6.495946      1.869751
  H      -5.892173     -7.227003      3.314883
  H      -4.460909     -5.854601      0.973157
  H      -4.275102     -7.563534      1.456576
  H      -1.532738     -3.665623      1.245525
  H      -3.176133     -4.091183      0.723532
  H      -1.324232     -5.557182      2.675720
  H      -1.934564     -6.183552      1.117624
  C      -5.570352      0.750918      2.245237
  C      -4.302184     -0.038027      1.989348
  N      -4.200922     -1.258303      2.854121
  C      -2.839687     -1.986209      2.722713
  C      -1.917352     -1.449114      3.822543
  C      -0.450877     -1.763599      3.600180
  F      -0.203309     -3.151648      3.697883
  C      -8.462660     -1.060601      3.662975
  C      -8.014801     -2.165744      2.717703
  N      -6.878440     -2.937195      3.280225
  C      -7.051642     -4.393217      3.121108
  C      -8.105538     -4.998112      4.077263
  C      -7.674384     -5.019304      5.532318
  F      -8.712783     -5.567961      6.309581
  C       1.296512     -4.633796      6.840592
  C      -0.029405     -5.369020      6.987486
  N      -1.127549     -4.472624      6.617129
  C      -2.508911     -4.932209      6.625146
  C      -2.797446     -5.873549      7.800984
  C      -4.277751     -6.178460      7.914728
  F      -4.507695     -6.986440      9.044585
  H      -5.562912      1.655918      1.623691
  H      -5.643762      1.065386      3.296052
  H      -6.465653      0.171598      1.986231
  H      -3.409120      0.567038      2.198295
  H      -4.241457     -0.387998      0.950085
  H      -4.979727     -1.942317      2.673218
  H      -2.458662     -1.662415      1.737848
  H      -2.238778     -1.852870      4.794729
  H      -1.991991     -0.348589      3.876580
  H      -0.108750     -1.448497      2.601699
  H       0.165537     -1.273208      4.366980
  H      -7.625283     -0.412921      3.959914
  H      -8.897576     -1.487429      4.579187
  H      -9.226205     -0.428623      3.189305
  H      -7.713577     -1.749554      1.741278
  H      -8.873206     -2.829441      2.517474
  H      -6.836491     -2.727914      4.280590
  H      -7.421574     -4.537331      2.088138
  H      -9.047096     -4.433845      3.984486
  H      -8.323594     -6.031092      3.763575
  H      -6.781761     -5.643766      5.684450
  H      -7.473887     -4.011604      5.931508
  H       1.449402     -4.306462      5.800239
  H       2.135743     -5.287778      7.113773
  H       1.321323     -3.744003      7.485469
  H       0.009128     -6.303523      6.391695
  H      -0.164490     -5.672758      8.036431
  H      -0.928386     -4.016756      5.724116
  H      -3.140625     -4.043630      6.775057
  H      -2.237144     -6.815672      7.712413
  H      -2.457952     -5.377910      8.723019
  H      -4.871088     -5.257830      8.039775
  H      -4.651189     -6.727235      7.036585
  N      -4.621672     -2.989127      5.175529
  N      -4.923702     -2.036210      5.760882
  H      -4.342799     -0.995299      3.849221
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009668881270
  N      -3.034282     -3.400761      2.742976
  C      -2.478795     -4.120163      1.584944
  C      -2.182236     -5.555729      1.991894
  N      -3.340391     -6.122938      2.734909
  C      -4.446713     -6.542050      1.833623
  C      -5.761212     -6.411283      2.589817
  N      -5.773963     -5.095846      3.237154
  Mo     -4.078604     -4.474576      4.055205
  N      -2.981440     -5.495758      5.330476
  C      -2.259836     -6.685010      4.869117
  C      -2.947898     -7.239263      3.637176
  H      -2.235467     -7.469248      5.644433
  H      -1.207827     -6.432378      4.645939
  H      -3.874025     -7.749770      3.934388
  H      -2.310989     -7.965224      3.103345
  H      -6.596657     -6.503221      1.874751
  H      -5.887284     -7.231225      3.319738
  H      -4.461990     -5.855528      0.976345
  H      -4.271347     -7.564555      1.457914
  H      -1.533409     -3.663190      1.247537
  H      -3.176056     -4.090587      0.724698
  H      -1.322626     -5.556384      2.675390
  H      -1.934703     -6.181474      1.117517
  C      -5.575056      0.751797      2.255790
  C      -4.307334     -0.036769      1.996220
  N      -4.206067     -1.260122      2.856412
  C      -2.843227     -1.985767      2.725024
  C      -1.922332     -1.448175      3.825707
  C      -0.455126     -1.758701      3.602457
  F      -0.204310     -3.146401      3.697293
  C      -8.465774     -1.069078      3.657497
  C      -8.009867     -2.167033      2.708133
  N      -6.874776     -2.939771      3.271785
  C      -7.050248     -4.396147      3.117525
  C      -8.107990     -4.995038      4.072996
  C      -7.679233     -5.012854      5.528827
  F      -8.723113     -5.549718      6.307163
  C       1.305046     -4.654993      6.828582
  C      -0.026112     -5.377566      6.990184
  N      -1.118828     -4.476747      6.615589
  C      -2.502306     -4.927635      6.624428
  C      -2.797051     -5.865300      7.801572
  C      -4.278927     -6.163923      7.912152
  F      -4.517349     -6.955161      9.052205
  H      -5.564638      1.662593      1.642818
  H      -5.650486      1.056512      3.309331
  H      -6.470692      0.176570      1.989017
  H      -3.414087      0.567345      2.207311
  H      -4.246955     -0.382393      0.955486
  H      -4.983355     -1.945336      2.672506
  H      -2.462600     -1.660083      1.740621
  H      -2.242675     -1.854217      4.797298
  H      -1.999466     -0.347888      3.881594
  H      -0.114273     -1.440800      2.604404
  H       0.160438     -1.268083      4.369779
  H      -7.634343     -0.414071      3.955392
  H      -8.895386     -1.502201      4.573389
  H      -9.236227     -0.443241      3.186752
  H      -7.703982     -1.743347      1.736308
  H      -8.865066     -2.831530      2.497862
  H      -6.830801     -2.727429      4.271414
  H      -7.416790     -4.543470      2.083855
  H      -9.046769     -4.426757      3.976706
  H      -8.330162     -6.028092      3.762646
  H      -6.791554     -5.643281      5.685292
  H      -7.471693     -4.004983      5.923759
  H       1.456559     -4.341606      5.783712
  H       2.139723     -5.312859      7.106392
  H       1.340632     -3.757723      7.462457
  H       0.001972     -6.318859      6.404701
  H      -0.158065     -5.668600      8.043239
  H      -0.916029     -4.020921      5.723593
  H      -3.129192     -4.035343      6.772398
  H      -2.239739     -6.809615      7.717012
  H      -2.458855     -5.368769      8.723619
  H      -4.869648     -5.239650      8.022097
  H      -4.650666     -6.723577      7.040261
  N      -4.624337     -2.991616      5.178601
  N      -4.928856     -2.041289      5.767260
  H      -4.352377     -1.001818      3.852278
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009684946775
  N      -3.035788     -3.400903      2.743118
  C      -2.480006     -4.119701      1.584954
  C      -2.182169     -5.555001      1.991665
  N      -3.339226     -6.122844      2.735920
  C      -4.446125     -6.543355      1.836161
  C      -5.759815     -6.413802      2.594222
  N      -5.773364     -5.097824      3.240551
  Mo     -4.077661     -4.474934      4.056751
  N      -2.976986     -5.493941      5.330789
  C      -2.255675     -6.683302      4.869039
  C      -2.944799     -7.238453      3.638189
  H      -2.230507     -7.466889      5.644863
  H      -1.204030     -6.430404      4.644658
  H      -3.870056     -7.749762      3.936520
  H      -2.307829     -7.964127      3.104016
  H      -6.596331     -6.507276      1.880691
  H      -5.883617     -7.233126      3.325104
  H      -4.463825     -5.856766      0.978942
  H      -4.269954     -7.565614      1.460202
  H      -1.535198     -3.661852      1.247026
  H      -3.177752     -4.090847      0.725033
  H      -1.321876     -5.555603      2.674295
  H      -1.935285     -6.180284      1.116762
  C      -5.580271      0.751036      2.263180
  C      -4.311892     -0.035825      2.001330
  N      -4.210256     -1.261995      2.857308
  C      -2.846669     -1.985521      2.725163
  C      -1.925711     -1.447173      3.825413
  C      -0.458110     -1.754433      3.599895
  F      -0.204380     -3.141802      3.693264
  C      -8.470332     -1.076143      3.654303
  C      -8.004972     -2.166399      2.700633
  N      -6.871007     -2.939841      3.266379
  C      -7.048349     -4.396437      3.115722
  C      -8.109653     -4.991449      4.069564
  C      -7.685493     -5.005096      5.526753
  F      -8.735839     -5.529681      6.304799
  C       1.312090     -4.669259      6.826491
  C      -0.022278     -5.384575      6.993568
  N      -1.111232     -4.480702      6.616072
  C      -2.496277     -4.925708      6.624345
  C      -2.795795     -5.861265      7.802115
  C      -4.278656     -6.156352      7.909621
  F      -4.522538     -6.938970      9.054548
  H      -5.568289      1.665896      1.656352
  H      -5.657413      1.048973      3.318625
  H      -6.475635      0.177929      1.991231
  H      -3.419477      0.568431      2.215571
  H      -4.250166     -0.377121      0.959358
  H      -4.987248     -1.947631      2.671195
  H      -2.467075     -1.658957      1.740667
  H      -2.243920     -1.855323      4.796826
  H      -2.005230     -0.347145      3.883084
  H      -0.119680     -1.435242      2.601454
  H       0.157864     -1.263108      4.366396
  H      -7.643387     -0.417794      3.957663
  H      -8.900273     -1.516110      4.566738
  H      -9.242650     -0.452228      3.184074
  H      -7.694113     -1.734465      1.733963
  H      -8.856052     -2.832429      2.479441
  H      -6.827353     -2.725387      4.265528
  H      -7.411812     -4.545949      2.081285
  H      -9.047134     -4.421776      3.969149
  H      -8.332505     -6.024947      3.761314
  H      -6.803000     -5.641063      5.689536
  H      -7.471694     -3.996739      5.917238
  H       1.466410     -4.366148      5.778973
  H       2.143419     -5.328310      7.111591
  H       1.351250     -3.766256      7.452009
  H       0.000641     -6.329057      6.412973
  H      -0.153933     -5.669984      8.048286
  H      -0.905605     -4.025286      5.724571
  H      -3.120047     -4.031005      6.771119
  H      -2.240095     -6.806831      7.720608
  H      -2.459138     -5.364013      8.724395
  H      -4.867931     -5.230178      8.011431
  H      -4.648945     -6.721376      7.040603
  N      -4.623644     -2.992665      5.180487
  N      -4.929799     -2.043500      5.770455
  H      -4.359021     -1.006698      3.853857
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009706875594
  N      -3.038141     -3.401764      2.744010
  C      -2.481061     -4.119814      1.586134
  C      -2.182235     -5.554803      1.992884
  N      -3.338539     -6.123307      2.737797
  C      -4.445612     -6.545183      1.839074
  C      -5.758668     -6.416759      2.598662
  N      -5.772972     -5.100226      3.244060
  Mo     -4.077211     -4.475953      4.059049
  N      -2.973043     -5.492621      5.332185
  C      -2.251793     -6.681837      4.869957
  C      -2.942217     -7.238125      3.640314
  H      -2.225540     -7.464982      5.646304
  H      -1.200499     -6.428506      4.644284
  H      -3.866596     -7.750256      3.940008
  H      -2.305145     -7.963649      3.105995
  H      -6.596369     -6.511946      1.886865
  H      -5.879918     -7.235476      3.330549
  H      -4.465306     -5.858629      0.981837
  H      -4.268486     -7.567259      1.463084
  H      -1.536570     -3.661144      1.248632
  H      -3.178380     -4.091434      0.725872
  H      -1.321899     -5.554954      2.675388
  H      -1.934984     -6.179747      1.117840
  C      -5.584268      0.751165      2.270796
  C      -4.315356     -0.034614      2.007814
  N      -4.214767     -1.264710      2.858135
  C      -2.850963     -1.985907      2.725979
  C      -1.929987     -1.447102      3.826083
  C      -0.462134     -1.751742      3.598556
  F      -0.205856     -3.138640      3.692991
  C      -8.474615     -1.084844      3.653074
  C      -7.999996     -2.165215      2.692500
  N      -6.866301     -2.939781      3.258505
  C      -7.046071     -4.396329      3.111947
  C      -8.111868     -4.986995      4.063244
  C      -7.694099     -4.994583      5.522200
  F      -8.755622     -5.495654      6.300461
  C       1.317971     -4.679783      6.818548
  C      -0.018435     -5.388494      6.996448
  N      -1.105188     -4.483183      6.616952
  C      -2.491033     -4.924080      6.625301
  C      -2.792861     -5.858656      7.803339
  C      -4.275929     -6.153350      7.908779
  F      -4.522498     -6.929999      9.057344
  H      -5.569335      1.669773      1.669706
  H      -5.663364      1.043317      3.327728
  H      -6.479778      0.180941      1.993571
  H      -3.424138      0.569624      2.227177
  H      -4.250534     -0.370499      0.964229
  H      -4.992069     -1.949792      2.668202
  H      -2.471778     -1.658949      1.741438
  H      -2.246222     -1.857751      4.797079
  H      -2.011593     -0.347404      3.886236
  H      -0.126262     -1.433218      2.599024
  H       0.154641     -1.258589      4.363202
  H      -7.650525     -0.425721      3.963076
  H      -8.905290     -1.533443      4.560894
  H      -9.247681     -0.460274      3.184941
  H      -7.684660     -1.722323      1.732305
  H      -8.845995     -2.832923      2.458449
  H      -6.821230     -2.723130      4.257128
  H      -7.405458     -4.548256      2.076488
  H      -9.048260     -4.416400      3.957693
  H      -8.334195     -6.021065      3.756891
  H      -6.821746     -5.641781      5.695192
  H      -7.466933     -3.986025      5.904733
  H       1.474145     -4.394210      5.766424
  H       2.147128     -5.336308      7.115477
  H       1.359396     -3.766702      7.429128
  H      -0.001370     -6.337276      6.422654
  H      -0.146689     -5.666513      8.053646
  H      -0.897841     -4.027279      5.726152
  H      -3.112829     -4.027935      6.771463
  H      -2.236812     -6.804199      7.723850
  H      -2.458170     -5.360649      8.725935
  H      -4.865493     -5.226711      8.004625
  H      -4.644623     -6.722890      7.042143
  N      -4.623865     -2.993787      5.182370
  N      -4.930795     -2.045200      5.773110
  H      -4.366887     -1.013279      3.855844
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009723790716
  N      -3.039741     -3.402491      2.745101
  C      -2.482794     -4.120117      1.586995
  C      -2.182797     -5.554706      1.993946
  N      -3.338112     -6.123853      2.739863
  C      -4.445531     -6.547028      1.842243
  C      -5.757974     -6.418536      2.603026
  N      -5.772606     -5.101190      3.246920
  Mo     -4.076506     -4.476572      4.061251
  N      -2.970764     -5.492441      5.334118
  C      -2.248681     -6.680783      4.871261
  C      -2.939952     -7.238027      3.642479
  H      -2.220858     -7.463902      5.647639
  H      -1.197788     -6.426516      4.644527
  H      -3.863593     -7.750805      3.943400
  H      -2.302808     -7.963357      3.107952
  H      -6.596676     -6.515376      1.892743
  H      -5.877211     -7.236344      3.336193
  H      -4.466306     -5.861441      0.984218
  H      -4.268164     -7.569443      1.467319
  H      -1.538698     -3.661015      1.249053
  H      -3.180447     -4.092006      0.727034
  H      -1.322292     -5.553748      2.676221
  H      -1.935067     -6.179673      1.119066
  C      -5.584173      0.753473      2.276874
  C      -4.317044     -0.034165      2.010797
  N      -4.217135     -1.266249      2.858419
  C      -2.853785     -1.986085      2.726347
  C      -1.932079     -1.446952      3.825809
  C      -0.464233     -1.750064      3.596331
  F      -0.206372     -3.136631      3.692193
  C      -8.479803     -1.092656      3.653839
  C      -7.996356     -2.163827      2.687117
  N      -6.862927     -2.939191      3.253434
  C      -7.044318     -4.395487      3.108783
  C      -8.113948     -4.984084      4.056930
  C      -7.701808     -4.989214      5.517434
  F      -8.774213     -5.468064      6.294770
  C       1.321047     -4.684699      6.812327
  C      -0.016092     -5.390190      6.997078
  N      -1.102229     -4.483942      6.618464
  C      -2.488349     -4.923455      6.626855
  C      -2.790709     -5.857447      7.805295
  C      -4.273616     -6.153211      7.909868
  F      -4.520088     -6.930308      9.058153
  H      -5.567840      1.672704      1.676776
  H      -5.660292      1.045120      3.334185
  H      -6.481779      0.185856      2.001237
  H      -3.425163      0.568862      2.230869
  H      -4.253065     -0.367604      0.966397
  H      -4.995038     -1.950706      2.666573
  H      -2.474689     -1.659843      1.741565
  H      -2.246410     -1.859435      4.796610
  H      -2.015137     -0.347500      3.887940
  H      -0.130469     -1.432672      2.595782
  H       0.153535     -1.255476      4.359231
  H      -7.657237     -0.436335      3.974235
  H      -8.915899     -1.549536      4.554847
  H      -9.249549     -0.463945      3.185884
  H      -7.676965     -1.711229      1.732852
  H      -8.837526     -2.833242      2.441647
  H      -6.817433     -2.721459      4.251825
  H      -7.400137     -4.548496      2.072277
  H      -9.049707     -4.413029      3.948182
  H      -8.335387     -6.018063      3.749844
  H      -6.840147     -5.648365      5.698704
  H      -7.460507     -3.981787      5.894371
  H       1.478714     -4.411414      5.757211
  H       2.149484     -5.337962      7.118223
  H       1.362044     -3.764542      7.412243
  H      -0.002647     -6.340753      6.426048
  H      -0.141204     -5.665370      8.055452
  H      -0.894520     -4.027264      5.728155
  H      -3.109483     -4.026794      6.772568
  H      -2.233747     -6.802561      7.726890
  H      -2.457176     -5.358579      8.727868
  H      -4.863977     -5.227066      8.005435
  H      -4.641551     -6.722903      7.043020
  N      -4.623395     -2.993780      5.183298
  N      -4.930049     -2.044634      5.773390
  H      -4.370221     -1.016073      3.856665
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009737551569
  N      -3.040977     -3.403189      2.746104
  C      -2.484448     -4.120654      1.587675
  C      -2.183603     -5.555039      1.994719
  N      -3.338154     -6.124698      2.741368
  C      -4.445815     -6.548617      1.844344
  C      -5.757888     -6.419733      2.605683
  N      -5.772539     -5.101822      3.248603
  Mo     -4.076253     -4.477317      4.062876
  N      -2.970292     -5.493399      5.335597
  C      -2.246862     -6.680489      4.872064
  C      -2.938551     -7.238516      3.643808
  H      -2.217251     -7.464081      5.648041
  H      -1.196380     -6.424973      4.644600
  H      -3.861622     -7.751815      3.945719
  H      -2.301312     -7.963502      3.108938
  H      -6.597089     -6.517933      1.896244
  H      -5.875879     -7.237006      3.339677
  H      -4.466447     -5.864012      0.985538
  H      -4.268572     -7.571483      1.470544
  H      -1.540526     -3.661390      1.249511
  H      -3.182305     -4.092345      0.727913
  H      -1.322964     -5.552729      2.676822
  H      -1.935344     -6.180442      1.120331
  C      -5.580514      0.757676      2.279830
  C      -4.317252     -0.034827      2.010061
  N      -4.217896     -1.266718      2.858251
  C      -2.855369     -1.986404      2.726626
  C      -1.932979     -1.447311      3.825658
  C      -0.465339     -1.750833      3.595768
  F      -0.207526     -3.137167      3.694733
  C      -8.480833     -1.096748      3.658075
  C      -7.994548     -2.162368      2.686454
  N      -6.860980     -2.939135      3.250923
  C      -7.043259     -4.394949      3.105862
  C      -8.116016     -4.983146      4.050723
  C      -7.707783     -4.989068      5.512299
  F      -8.790867     -5.444683      6.288784
  C       1.320134     -4.681159      6.805706
  C      -0.015857     -5.386517      6.998990
  N      -1.103669     -4.482120      6.620555
  C      -2.488958     -4.924107      6.628523
  C      -2.789464     -5.858742      7.806881
  C      -4.271557     -6.158152      7.911586
  F      -4.515268     -6.940537      9.056835
  H      -5.564336      1.673939      1.675149
  H      -5.649703      1.054900      3.336046
  H      -6.481608      0.191961      2.011967
  H      -3.422872      0.565890      2.226254
  H      -4.257785     -0.369619      0.965745
  H      -4.996391     -1.950598      2.666262
  H      -2.475790     -1.661394      1.741614
  H      -2.246766     -1.860280      4.796439
  H      -2.016040     -0.347950      3.888609
  H      -0.132064     -1.435731      2.594308
  H       0.152978     -1.254692      4.357234
  H      -7.656716     -0.446567      3.987067
  H      -8.922819     -1.558728      4.553546
  H      -9.245604     -0.461474      3.190875
  H      -7.673719     -1.703930      1.735534
  H      -8.833584     -2.832110      2.435041
  H      -6.813692     -2.721796      4.249360
  H      -7.396185     -4.547671      2.068360
  H      -9.051049     -4.411039      3.941055
  H      -8.337588     -6.016256      3.740949
  H      -6.858511     -5.662349      5.699870
  H      -7.449624     -3.984173      5.885009
  H       1.476709     -4.419165      5.747625
  H       2.150009     -5.329160      7.118589
  H       1.359180     -3.754412      7.395620
  H      -0.004201     -6.339420      6.431847
  H      -0.136660     -5.657385      8.058977
  H      -0.896446     -4.024756      5.730430
  H      -3.111381     -4.028339      6.774048
  H      -2.230333     -6.802527      7.727867
  H      -2.456840     -5.359481      8.729515
  H      -4.864004     -5.233739      8.010918
  H      -4.638712     -6.725262      7.042729
  N      -4.622491     -2.993581      5.184065
  N      -4.926476     -2.043015      5.773166
  H      -4.370186     -1.015583      3.856456
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009746809409
  N      -3.041560     -3.402852      2.747232
  C      -2.486495     -4.120269      1.588008
  C      -2.183988     -5.554320      1.995064
  N      -3.337311     -6.124977      2.742764
  C      -4.445411     -6.549902      1.846579
  C      -5.757104     -6.420535      2.608436
  N      -5.772078     -5.101943      3.250039
  Mo     -4.075574     -4.477497      4.064339
  N      -2.969965     -5.494310      5.336981
  C      -2.244780     -6.679987      4.872968
  C      -2.936076     -7.238561      3.644728
  H      -2.213651     -7.464041      5.648421
  H      -1.194650     -6.423016      4.645330
  H      -3.858569     -7.752629      3.947096
  H      -2.298465     -7.962808      3.109344
  H      -6.596468     -6.520204      1.899408
  H      -5.874210     -7.237124      3.343341
  H      -4.465965     -5.866630      0.986717
  H      -4.268411     -7.573346      1.474210
  H      -1.543173     -3.660641      1.248509
  H      -3.185589     -4.092247      0.729238
  H      -1.322825     -5.550414      2.676554
  H      -1.935563     -6.180015      1.120951
  C      -5.577520      0.761887      2.281058
  C      -4.318912     -0.036157      2.006286
  N      -4.218772     -1.265764      2.857999
  C      -2.856554     -1.985756      2.726624
  C      -1.933627     -1.445891      3.824865
  C      -0.465978     -1.749127      3.594776
  F      -0.207611     -3.135242      3.695032
  C      -8.481824     -1.099575      3.660733
  C      -7.992543     -2.161366      2.686436
  N      -6.859412     -2.939133      3.250349
  C      -7.042206     -4.394707      3.104402
  C      -8.117048     -4.982552      4.047109
  C      -7.709993     -4.991826      5.509088
  F      -8.800144     -5.431184      6.285221
  C       1.319460     -4.681884      6.803013
  C      -0.016478     -5.386586      6.999290
  N      -1.104646     -4.481607      6.622672
  C      -2.489753     -4.924814      6.629990
  C      -2.790002     -5.859254      7.808563
  C      -4.271855     -6.159962      7.912805
  F      -4.514526     -6.947367      9.054718
  H      -5.563642      1.673907      1.669929
  H      -5.637696      1.066236      3.335807
  H      -6.482277      0.197053      2.023988
  H      -3.420957      0.561850      2.214929
  H      -4.267115     -0.374849      0.962842
  H      -4.997595     -1.950092      2.668612
  H      -2.476921     -1.661912      1.741282
  H      -2.246850     -1.858320      4.796043
  H      -2.017094     -0.346518      3.887230
  H      -0.132772     -1.434721      2.593087
  H       0.152169     -1.252103      4.355826
  H      -7.657394     -0.454640      3.999140
  H      -8.931118     -1.565247      4.550621
  H      -9.241081     -0.458631      3.192347
  H      -7.670326     -1.699708      1.737534
  H      -8.830276     -2.831326      2.431303
  H      -6.811562     -2.722265      4.248905
  H      -7.393313     -4.547037      2.066218
  H      -9.050736     -4.408078      3.938411
  H      -8.341042     -6.014271      3.734436
  H      -6.870428     -5.676461      5.698965
  H      -7.438280     -3.989936      5.880284
  H       1.474864     -4.421971      5.744248
  H       2.149797     -5.329006      7.116419
  H       1.358542     -3.754023      7.391241
  H      -0.006708     -6.339505      6.432197
  H      -0.135150     -5.656893      8.059653
  H      -0.897673     -4.024224      5.732467
  H      -3.112552     -4.029223      6.775009
  H      -2.230403     -6.802792      7.729577
  H      -2.457560     -5.359587      8.731016
  H      -4.864974     -5.236385      8.015887
  H      -4.638628     -6.723668      7.041515
  N      -4.621422     -2.993357      5.185018
  N      -4.923651     -2.041716      5.773235
  H      -4.368523     -1.012138      3.855474
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009751543615
  N      -3.042323     -3.401936      2.747063
  C      -2.488088     -4.119333      1.587302
  C      -2.184252     -5.553228      1.994121
  N      -3.336631     -6.124730      2.742541
  C      -4.445166     -6.550160      1.846997
  C      -5.756506     -6.421205      2.609422
  N      -5.771859     -5.102592      3.250947
  Mo     -4.075251     -4.477530      4.064625
  N      -2.969229     -5.494621      5.336514
  C      -2.243016     -6.679433      4.872019
  C      -2.934127     -7.238288      3.643840
  H      -2.210828     -7.463833      5.647069
  H      -1.193198     -6.421435      4.644165
  H      -3.856109     -7.753057      3.946516
  H      -2.296260     -7.961762      3.107768
  H      -6.595855     -6.521634      1.900440
  H      -5.873060     -7.237849      3.344391
  H      -4.465886     -5.867293      0.986858
  H      -4.268146     -7.573735      1.474930
  H      -1.545283     -3.659209      1.246884
  H      -3.188071     -4.091660      0.729197
  H      -1.322544     -5.548383      2.674956
  H      -1.936052     -6.179059      1.120043
  C      -5.575682      0.765147      2.278651
  C      -4.320045     -0.036785      2.001880
  N      -4.219564     -1.263982      2.857126
  C      -2.857318     -1.984962      2.726029
  C      -1.934576     -1.444705      3.824210
  C      -0.466910     -1.748906      3.595534
  F      -0.209153     -3.134962      3.696998
  C      -8.478615     -1.098123      3.663490
  C      -7.992574     -2.161712      2.689653
  N      -6.859650     -2.940243      3.252391
  C      -7.041975     -4.395709      3.104714
  C      -8.117586     -4.984071      4.046290
  C      -7.709747     -4.996958      5.508101
  F      -8.803316     -5.426996      6.284748
  C       1.318617     -4.682094      6.804144
  C      -0.017333     -5.386106      7.002830
  N      -1.105458     -4.481527      6.624422
  C      -2.490465     -4.925548      6.630155
  C      -2.791576     -5.860054      7.808454
  C      -4.273461     -6.160896      7.911552
  F      -4.516772     -6.950619      9.051697
  H      -5.564152      1.673190      1.661563
  H      -5.630242      1.075855      3.331837
  H      -6.482319      0.199842      2.029396
  H      -3.419504      0.559267      2.204753
  H      -4.273599     -0.379394      0.959440
  H      -4.998575     -1.948711      2.670414
  H      -2.477554     -1.661413      1.740635
  H      -2.248760     -1.855407      4.795816
  H      -2.017270     -0.345159      3.884826
  H      -0.132413     -1.435064      2.594044
  H       0.150493     -1.251452      4.356942
  H      -7.652514     -0.456104      4.003109
  H      -8.930029     -1.562259      4.553117
  H      -9.235649     -0.454724      3.194836
  H      -7.671506     -1.702277      1.739260
  H      -8.832123     -2.830631      2.437356
  H      -6.810982     -2.724511      4.251165
  H      -7.392304     -4.547199      2.066123
  H      -9.049960     -4.407110      3.939524
  H      -8.344640     -6.014470      3.731469
  H      -6.876425     -5.689106      5.697785
  H      -7.428999     -3.997447      5.879103
  H       1.472721     -4.423040      5.744951
  H       2.149115     -5.329339      7.116866
  H       1.358664     -3.753923      7.391893
  H      -0.008357     -6.340358      6.438104
  H      -0.135504     -5.653121      8.064055
  H      -0.897542     -4.025044      5.733892
  H      -3.113397     -4.029948      6.774644
  H      -2.232270     -6.803780      7.729394
  H      -2.459408     -5.360651      8.731097
  H      -4.866738     -5.237552      8.016027
  H      -4.639473     -6.722854      7.038793
  N      -4.619718     -2.993272      5.186068
  N      -4.919166     -2.040740      5.774121
  H      -4.367171     -1.008011      3.853895
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009754704866
  N      -3.043013     -3.400700      2.747172
  C      -2.489542     -4.117995      1.586921
  C      -2.184123     -5.551593      1.993613
  N      -3.335536     -6.124119      2.742653
  C      -4.444444     -6.550251      1.847807
  C      -5.755421     -6.421795      2.610908
  N      -5.771237     -5.103085      3.252106
  Mo     -4.074623     -4.477325      4.065252
  N      -2.967653     -5.494265      5.336402
  C      -2.240921     -6.678661      4.871651
  C      -2.931814     -7.237620      3.643422
  H      -2.208373     -7.463086      5.646603
  H      -1.191238     -6.420125      4.643790
  H      -3.853313     -7.753172      3.946162
  H      -2.293606     -7.960360      3.106784
  H      -6.594883     -6.522904      1.902121
  H      -5.871349     -7.238288      3.346120
  H      -4.465920     -5.867723      0.987432
  H      -4.267201     -7.573871      1.475952
  H      -1.547469     -3.657202      1.245273
  H      -3.190615     -4.091134      0.729647
  H      -1.321983     -5.546001      2.673917
  H      -1.936031     -6.177162      1.119300
  C      -5.577450      0.765907      2.276661
  C      -4.322957     -0.037466      1.998921
  N      -4.221458     -1.262645      2.856948
  C      -2.858626     -1.983885      2.725668
  C      -1.936170     -1.442561      3.823545
  C      -0.468303     -1.746585      3.595713
  F      -0.210058     -3.132489      3.697177
  C      -8.477710     -1.098210      3.663012
  C      -7.991015     -2.161872      2.689699
  N      -6.858638     -2.940534      3.253128
  C      -7.041073     -4.396167      3.105339
  C      -8.117312     -4.983494      4.046791
  C      -7.708498     -4.998301      5.508390
  F      -8.803233     -5.424324      6.285688
  C       1.320145     -4.688353      6.806721
  C      -0.017119     -5.390173      7.004177
  N      -1.103594     -4.483501      6.625609
  C      -2.489339     -4.925750      6.630305
  C      -2.792758     -5.859733      7.808491
  C      -4.275176     -6.158589      7.910067
  F      -4.520884     -6.947508      9.050258
  H      -5.567755      1.672111      1.656876
  H      -5.629513      1.079296      3.329186
  H      -6.484583      0.199776      2.031119
  H      -3.421190      0.557917      2.198170
  H      -4.279613     -0.382650      0.957228
  H      -5.000650     -1.948214      2.673236
  H      -2.479426     -1.660106      1.740152
  H      -2.250727     -1.851583      4.795705
  H      -2.018843     -0.342868      3.882182
  H      -0.133235     -1.432370      2.594525
  H       0.148340     -1.248846      4.357562
  H      -7.652465     -0.456332      4.004931
  H      -8.931039     -1.562378      4.551673
  H      -9.233790     -0.454502      3.193199
  H      -7.669634     -1.703195      1.739006
  H      -8.830911     -2.830520      2.437638
  H      -6.810480     -2.724897      4.251953
  H      -7.390980     -4.547730      2.066597
  H      -9.048243     -4.404003      3.941032
  H      -8.347546     -6.013076      3.731611
  H      -6.877998     -5.693975      5.697336
  H      -7.423482     -4.000036      5.879475
  H       1.474077     -4.426120      5.748246
  H       2.149346     -5.338746      7.116458
  H       1.362972     -3.762338      7.397645
  H      -0.009667     -6.344146      6.439028
  H      -0.136302     -5.657084      8.065308
  H      -0.894578     -4.027818      5.734901
  H      -3.111033     -4.029228      6.774431
  H      -2.234921     -6.804411      7.730178
  H      -2.460609     -5.360541      8.731254
  H      -4.867483     -5.234502      8.013530
  H      -4.640730     -6.720415      7.037012
  N      -4.618808     -2.993473      5.187444
  N      -4.917871     -2.041036      5.775779
  H      -4.367260     -1.004984      3.853066
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009755788849
  N      -3.043695     -3.399897      2.746664
  C      -2.490143     -4.117084      1.586361
  C      -2.184090     -5.550550      1.992986
  N      -3.335172     -6.123521      2.742159
  C      -4.444197     -6.549929      1.847611
  C      -5.755000     -6.422030      2.611124
  N      -5.770999     -5.103495      3.252564
  Mo     -4.074427     -4.477142      4.065199
  N      -2.966397     -5.493571      5.335792
  C      -2.239799     -6.678007      4.870817
  C      -2.930905     -7.236976      3.642726
  H      -2.207215     -7.462332      5.645837
  H      -1.190177     -6.419449      4.642779
  H      -3.852140     -7.752900      3.945577
  H      -2.292600     -7.959436      3.105821
  H      -6.594641     -6.523169      1.902542
  H      -5.870565     -7.238662      3.346228
  H      -4.466324     -5.867256      0.987374
  H      -4.266645     -7.573402      1.475503
  H      -1.548391     -3.655893      1.244356
  H      -3.191486     -4.090698      0.729274
  H      -1.321877     -5.544822      2.673190
  H      -1.935950     -6.175842      1.118472
  C      -5.579299      0.765533      2.273888
  C      -4.323972     -0.037176      1.997939
  N      -4.222562     -1.261844      2.856586
  C      -2.859383     -1.983293      2.725352
  C      -1.937384     -1.441728      3.823501
  C      -0.469462     -1.746356      3.596699
  F      -0.211606     -3.132273      3.698412
  C      -8.476098     -1.097061      3.662881
  C      -7.991226     -2.162521      2.690641
  N      -6.858781     -2.940929      3.254125
  C      -7.040900     -4.396678      3.106176
  C      -8.116996     -4.983979      4.047796
  C      -7.707613     -4.999087      5.509235
  F      -8.802208     -5.424559      6.287008
  C       1.321408     -4.691943      6.809141
  C      -0.016654     -5.392397      7.005826
  N      -1.101997     -4.484850      6.626115
  C      -2.488228     -4.925648      6.629997
  C      -2.793327     -5.859501      7.807899
  C      -4.276085     -6.157092      7.908298
  F      -4.523671     -6.944043      9.049490
  H      -5.569629      1.671548      1.653844
  H      -5.632893      1.079146      3.326274
  H      -6.485628      0.198536      2.027392
  H      -3.422696      0.558728      2.197845
  H      -4.279438     -0.382721      0.956424
  H      -5.001942     -1.947567      2.673735
  H      -2.480267     -1.658997      1.739977
  H      -2.252750     -1.849666      4.795836
  H      -2.019492     -0.341913      3.880990
  H      -0.133745     -1.432237      2.595684
  H       0.146823     -1.248630      4.358846
  H      -7.650542     -0.454281      4.002303
  H      -8.927894     -1.559577      4.553186
  H      -9.233181     -0.454440      3.193171
  H      -7.670622     -1.705654      1.738810
  H      -8.832089     -2.830762      2.440598
  H      -6.810915     -2.725496      4.253006
  H      -7.390845     -4.548165      2.067420
  H      -9.047549     -4.403802      3.942463
  H      -8.348135     -6.013402      3.732793
  H      -6.877418     -5.695206      5.697790
  H      -7.421945     -4.000996      5.880300
  H       1.475958     -4.429202      5.750856
  H       2.149642     -5.343807      7.118469
  H       1.365624     -3.766424      7.400709
  H      -0.009649     -6.346679      6.441203
  H      -0.136919     -5.658607      8.067018
  H      -0.891984     -4.029562      5.735426
  H      -3.109049     -4.028504      6.774043
  H      -2.236268     -6.804689      7.730137
  H      -2.461542     -5.360557      8.730934
  H      -4.867874     -5.232451      8.009806
  H      -4.641126     -6.720021      7.035748
  N      -4.618271     -2.993435      5.187975
  N      -4.917051     -2.041128      5.776606
  H      -4.367991     -1.003588      3.852408
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009756536277
  N      -3.044419     -3.399428      2.746494
  C      -2.490944     -4.116498      1.586092
  C      -2.184254     -5.549820      1.992695
  N      -3.334988     -6.123207      2.742065
  C      -4.444113     -6.549928      1.847836
  C      -5.754720     -6.422310      2.611788
  N      -5.770652     -5.103796      3.253215
  Mo     -4.074145     -4.477128      4.065533
  N      -2.965112     -5.493098      5.335625
  C      -2.238675     -6.677562      4.870377
  C      -2.930123     -7.236575      3.642488
  H      -2.205984     -7.461797      5.645483
  H      -1.189111     -6.419022      4.642078
  H      -3.851081     -7.752867      3.945543
  H      -2.291741     -7.958814      3.105358
  H      -6.594693     -6.523553      1.903627
  H      -5.869815     -7.238897      3.346999
  H      -4.466853     -5.867233      0.987635
  H      -4.266329     -7.573329      1.475653
  H      -1.549540     -3.654964      1.243613
  H      -3.192631     -4.090549      0.729267
  H      -1.321998     -5.543871      2.672830
  H      -1.935976     -6.174855      1.118026
  C      -5.581484      0.764765      2.272708
  C      -4.325422     -0.037254      1.997959
  N      -4.223758     -1.261576      2.856940
  C      -2.860320     -1.982955      2.725367
  C      -1.938437     -1.441114      3.823509
  C      -0.470517     -1.746279      3.597261
  F      -0.212889     -3.132168      3.699599
  C      -8.476181     -1.097430      3.661801
  C      -7.990270     -2.162524      2.689651
  N      -6.857900     -2.940668      3.253808
  C      -7.040259     -4.396553      3.106449
  C      -8.116685     -4.983041      4.048150
  C      -7.707707     -4.997405      5.509706
  F      -8.802545     -5.422320      6.287402
  C       1.322952     -4.695091      6.810697
  C      -0.015714     -5.394655      7.006299
  N      -1.100187     -4.486177      6.626472
  C      -2.486835     -4.925691      6.629981
  C      -2.793089     -5.859514      7.807640
  C      -4.276100     -6.156050      7.907399
  F      -4.524919     -6.941549      9.049374
  H      -5.571492      1.671068      1.653097
  H      -5.636417      1.077972      3.325156
  H      -6.487246      0.197408      2.024990
  H      -3.424720      0.559337      2.198453
  H      -4.279831     -0.382862      0.956508
  H      -5.003443     -1.947456      2.675025
  H      -2.481496     -1.658212      1.740029
  H      -2.254248     -1.848168      4.796055
  H      -2.020062     -0.341211      3.880076
  H      -0.134575     -1.432606      2.596175
  H       0.145710     -1.248340      4.359312
  H      -7.651238     -0.453973      4.001428
  H      -8.927971     -1.560290      4.551924
  H      -9.233561     -0.455343      3.191824
  H      -7.669253     -1.705334      1.738118
  H      -8.830741     -2.830937      2.438843
  H      -6.810617     -2.724949      4.252665
  H      -7.390028     -4.548318      2.067675
  H      -9.047002     -4.402571      3.942277
  H      -8.348072     -6.012596      3.733793
  H      -6.877563     -5.693428      5.698854
  H      -7.422122     -3.999138      5.880380
  H       1.478111     -4.431625      5.752670
  H       2.150463     -5.348089      7.119621
  H       1.368086     -3.770109      7.403004
  H      -0.008972     -6.348732      6.441306
  H      -0.136794     -5.661321      8.067290
  H      -0.889676     -4.030865      5.735910
  H      -3.106875     -4.028025      6.774137
  H      -2.236616     -6.805067      7.730174
  H      -2.461465     -5.360830      8.730886
  H      -4.867402     -5.230951      8.007573
  H      -4.640999     -6.719780      7.035317
  N      -4.618080     -2.993628      5.188735
  N      -4.917259     -2.041653      5.777667
  H      -4.368543     -1.002719      3.852546
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009756982166
  N      -3.044703     -3.399031      2.746290
  C      -2.491233     -4.116031      1.585861
  C      -2.184285     -5.549279      1.992490
  N      -3.334928     -6.122859      2.741859
  C      -4.444008     -6.549743      1.847680
  C      -5.754586     -6.422217      2.611744
  N      -5.770452     -5.103725      3.253209
  Mo     -4.074020     -4.476950      4.065497
  N      -2.964574     -5.492642      5.335492
  C      -2.238231     -6.677125      4.870083
  C      -2.929838     -7.236163      3.642282
  H      -2.205498     -7.461335      5.645212
  H      -1.188683     -6.418623      4.641679
  H      -3.850682     -7.752605      3.945413
  H      -2.291402     -7.958341      3.105120
  H      -6.594738     -6.523447      1.903807
  H      -5.869466     -7.238800      3.346989
  H      -4.466960     -5.867068      0.987469
  H      -4.266081     -7.573124      1.475528
  H      -1.549960     -3.654371      1.243189
  H      -3.193036     -4.090271      0.729120
  H      -1.322094     -5.543190      2.672704
  H      -1.935797     -6.174188      1.117786
  C      -5.582286      0.764478      2.271028
  C      -4.325605     -0.037059      1.997649
  N      -4.224049     -1.261144      2.856904
  C      -2.860576     -1.982620      2.725404
  C      -1.938875     -1.440795      3.823739
  C      -0.470957     -1.746472      3.598052
  F      -0.213644     -3.132375      3.700961
  C      -8.476382     -1.097298      3.661744
  C      -7.990893     -2.162948      2.689978
  N      -6.858107     -2.940588      3.254074
  C      -7.040177     -4.396551      3.106779
  C      -8.116243     -4.983322      4.048695
  C      -7.707083     -4.997483      5.510195
  F      -8.801731     -5.422556      6.288053
  C       1.323633     -4.697032      6.811514
  C      -0.015417     -5.396031      7.006444
  N      -1.099321     -4.486933      6.626701
  C      -2.486234     -4.925561      6.629946
  C      -2.793297     -5.859289      7.807478
  C      -4.276462     -6.155161      7.906802
  F      -4.526055     -6.939752      9.049260
  H      -5.571765      1.670852      1.651528
  H      -5.638418      1.077703      3.323416
  H      -6.487641      0.196892      2.022364
  H      -3.425472      0.560144      2.198922
  H      -4.278763     -0.382718      0.956274
  H      -5.003919     -1.947001      2.675311
  H      -2.481579     -1.657670      1.740203
  H      -2.255152     -1.847387      4.796319
  H      -2.020104     -0.340837      3.879873
  H      -0.134720     -1.433235      2.596927
  H       0.145219     -1.248432      4.360075
  H      -7.651234     -0.453368      3.999917
  H      -8.927215     -1.559628      4.552617
  H      -9.234323     -0.455770      3.191918
  H      -7.670346     -1.706220      1.738075
  H      -8.831375     -2.831600      2.439851
  H      -6.811001     -2.724827      4.252943
  H      -7.390161     -4.548307      2.068074
  H      -9.046818     -4.403250      3.942987
  H      -8.347173     -6.012989      3.734374
  H      -6.876678     -5.693207      5.699293
  H      -7.421708     -3.999122      5.880789
  H       1.479412     -4.433690      5.753536
  H       2.150705     -5.350430      7.120790
  H       1.369034     -3.772034      7.403765
  H      -0.008812     -6.349901      6.441063
  H      -0.136973     -5.663219      8.067258
  H      -0.888488     -4.031422      5.736325
  H      -3.105734     -4.027511      6.774087
  H      -2.237134     -6.805043      7.730276
  H      -2.461860     -5.360721      8.730864
  H      -4.867438     -5.229763      8.006111
  H      -4.641309     -6.719398      7.035031
  N      -4.618125     -2.993478      5.188811
  N      -4.917581     -2.041652      5.777812
  H      -4.368504     -1.001837      3.852305
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009757201310
  N      -3.045152     -3.398922      2.746226
  C      -2.492038     -4.115828      1.585597
  C      -2.184679     -5.549017      1.992153
  N      -3.335019     -6.122820      2.741829
  C      -4.444204     -6.549939      1.847912
  C      -5.754626     -6.422405      2.612277
  N      -5.770280     -5.103832      3.253625
  Mo     -4.073870     -4.477002      4.065736
  N      -2.963989     -5.492519      5.335484
  C      -2.237540     -6.676825      4.869769
  C      -2.929430     -7.236013      3.642182
  H      -2.204366     -7.461072      5.644863
  H      -1.188114     -6.418101      4.641044
  H      -3.850056     -7.752692      3.945590
  H      -2.290948     -7.958055      3.104881
  H      -6.595057     -6.523775      1.904714
  H      -5.869139     -7.238893      3.347690
  H      -4.467396     -5.867369      0.987628
  H      -4.266231     -7.573350      1.475875
  H      -1.550994     -3.654030      1.242487
  H      -3.194192     -4.090206      0.729142
  H      -1.322344     -5.542682      2.672180
  H      -1.936210     -6.173897      1.117426
  C      -5.582708      0.764617      2.271290
  C      -4.326142     -0.037122      1.997929
  N      -4.224355     -1.260926      2.857493
  C      -2.860993     -1.982534      2.725594
  C      -1.939033     -1.440911      3.823831
  C      -0.471244     -1.747277      3.598223
  F      -0.214392     -3.133210      3.701880
  C      -8.477317     -1.098052      3.660776
  C      -7.990317     -2.162934      2.688931
  N      -6.857544     -2.940328      3.253598
  C      -7.039804     -4.396352      3.106777
  C      -8.116137     -4.982704      4.048637
  C      -7.707596     -4.996229      5.510310
  F      -8.802479     -5.421439      6.287763
  C       1.324214     -4.697609      6.811965
  C      -0.014888     -5.396627      7.006528
  N      -1.098651     -4.487352      6.626989
  C      -2.485628     -4.925703      6.630037
  C      -2.792977     -5.859528      7.807396
  C      -4.276227     -6.154889      7.906793
  F      -4.526001     -6.939521      9.049199
  H      -5.571812      1.671017      1.651821
  H      -5.638753      1.077960      3.323647
  H      -6.488259      0.197345      2.022633
  H      -3.426053      0.560280      2.198845
  H      -4.279426     -0.383044      0.956624
  H      -5.004481     -1.946739      2.676509
  H      -2.482029     -1.657450      1.740418
  H      -2.255490     -1.847144      4.796504
  H      -2.019738     -0.340904      3.879714
  H      -0.134956     -1.434701      2.596907
  H       0.145165     -1.249081      4.359955
  H      -7.652627     -0.454037      3.999847
  H      -8.928753     -1.561064      4.550979
  H      -9.235035     -0.456539      3.190578
  H      -7.669155     -1.705449      1.737603
  H      -8.830042     -2.832040      2.437585
  H      -6.810813     -2.724229      4.252421
  H      -7.389664     -4.548309      2.068071
  H      -9.046866     -4.402983      3.942359
  H      -8.346552     -6.012577      3.734599
  H      -6.877012     -5.691578      5.700015
  H      -7.422736     -3.997659      5.880739
  H       1.480182     -4.434245      5.754025
  H       2.151264     -5.350964      7.121359
  H       1.369465     -3.772607      7.404224
  H      -0.008126     -6.350315      6.440807
  H      -0.136616     -5.664274      8.067206
  H      -0.887718     -4.031399      5.736864
  H      -3.104887     -4.027495      6.774238
  H      -2.237061     -6.805405      7.729954
  H      -2.461392     -5.361283      8.730902
  H      -4.866840     -5.229276      8.006233
  H      -4.641395     -6.718937      7.035040
  N      -4.618101     -2.993676      5.189306
  N      -4.917788     -2.042019      5.778435
  H      -4.367978     -1.000998      3.852773
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009757633500
  N      -3.045037     -3.398770      2.746205
  C      -2.492133     -4.115633      1.585467
  C      -2.184679     -5.548824      1.991988
  N      -3.334974     -6.122688      2.741696
  C      -4.444143     -6.549837      1.847758
  C      -5.754573     -6.422222      2.612097
  N      -5.770152     -5.103618      3.253427
  Mo     -4.073775     -4.476900      4.065643
  N      -2.963991     -5.492444      5.335463
  C      -2.237463     -6.676662      4.869638
  C      -2.929334     -7.235868      3.642043
  H      -2.204146     -7.460985      5.644653
  H      -1.188063     -6.417841      4.640891
  H      -3.849946     -7.752563      3.945464
  H      -2.290825     -7.957889      3.104747
  H      -6.595032     -6.523613      1.904572
  H      -5.869050     -7.238690      3.347544
  H      -4.467228     -5.867350      0.987413
  H      -4.266197     -7.573294      1.475836
  H      -1.551136     -3.653843      1.242191
  H      -3.194434     -4.089999      0.729125
  H      -1.322317     -5.542381      2.671982
  H      -1.936191     -6.173733      1.117289
  C      -5.582580      0.764711      2.270727
  C      -4.326060     -0.037153      1.997519
  N      -4.224158     -1.260649      2.857514
  C      -2.860865     -1.982368      2.725684
  C      -1.938940     -1.440812      3.823998
  C      -0.471139     -1.747261      3.598567
  F      -0.214277     -3.133166      3.702681
  C      -8.477955     -1.098168      3.660776
  C      -7.990925     -2.163201      2.689144
  N      -6.857783     -2.940222      3.253672
  C      -7.039815     -4.396295      3.106931
  C      -8.115776     -4.982869      4.049074
  C      -7.706814     -4.996432      5.510629
  F      -8.801317     -5.422207      6.288309
  C       1.324187     -4.698242      6.812076
  C      -0.015003     -5.397125      7.006529
  N      -1.098625     -4.487638      6.627196
  C      -2.485660     -4.925738      6.630080
  C      -2.793321     -5.859496      7.807395
  C      -4.276647     -6.154443      7.906779
  F      -4.526630     -6.939136      9.049097
  H      -5.571586      1.670928      1.650982
  H      -5.638531      1.078423      3.322980
  H      -6.488214      0.197480      2.022292
  H      -3.425995      0.560397      2.198099
  H      -4.279438     -0.383477      0.956342
  H      -5.004317     -1.946487      2.676798
  H      -2.481695     -1.657303      1.740576
  H      -2.255507     -1.846986      4.796664
  H      -2.019598     -0.340800      3.879841
  H      -0.134746     -1.434992      2.597185
  H       0.145208     -1.248857      4.360212
  H      -7.653246     -0.453863      3.999169
  H      -8.928889     -1.560989      4.551325
  H      -9.236008     -0.457025      3.190619
  H      -7.670067     -1.705879      1.737635
  H      -8.830476     -2.832667      2.438159
  H      -6.810949     -2.723991      4.252470
  H      -7.389982     -4.548289      2.068337
  H      -9.046734     -4.403470      3.943102
  H      -8.345902     -6.012795      3.734973
  H      -6.875910     -5.691491      5.699973
  H      -7.422197     -3.997811      5.881123
  H       1.480276     -4.435050      5.754106
  H       2.151199     -5.351529      7.121691
  H       1.369328     -3.773135      7.404195
  H      -0.008316     -6.350665      6.440546
  H      -0.136745     -5.665062      8.067132
  H      -0.887573     -4.031374      5.737265
  H      -3.104722     -4.027368      6.774162
  H      -2.237631     -6.805498      7.729895
  H      -2.461637     -5.361404      8.730946
  H      -4.866956     -5.228643      8.006318
  H      -4.642034     -6.718285      7.034982
  N      -4.618189     -2.993665      5.189287
  N      -4.918062     -2.042102      5.778450
  H      -4.367410     -1.000413      3.852644
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009757618837
  N      -3.045048     -3.398702      2.746116
  C      -2.492522     -4.115486      1.585166
  C      -2.184814     -5.548674      1.991586
  N      -3.334891     -6.122645      2.741557
  C      -4.444169     -6.549921      1.847793
  C      -5.754514     -6.422253      2.612259
  N      -5.770040     -5.103578      3.253491
  Mo     -4.073644     -4.476893      4.065601
  N      -2.963875     -5.492456      5.335409
  C      -2.237097     -6.676439      4.869383
  C      -2.928999     -7.235759      3.641863
  H      -2.203358     -7.460852      5.644291
  H      -1.187809     -6.417296      4.640469
  H      -3.849527     -7.752527      3.945421
  H      -2.290464     -7.957706      3.104506
  H      -6.595032     -6.523763      1.904822
  H      -5.868861     -7.238666      3.347792
  H      -4.467262     -5.867570      0.987346
  H      -4.266275     -7.573442      1.476017
  H      -1.551660     -3.653639      1.241564
  H      -3.195127     -4.089873      0.729069
  H      -1.322261     -5.542079      2.671344
  H      -1.936505     -6.173653      1.116890
  C      -5.582404      0.765052      2.271256
  C      -4.326155     -0.037056      1.997541
  N      -4.224050     -1.260403      2.857742
  C      -2.860882     -1.982269      2.725717
  C      -1.938786     -1.440915      3.823983
  C      -0.471041     -1.747486      3.598421
  F      -0.214256     -3.133379      3.702967
  C      -8.478816     -1.098634      3.660037
  C      -7.991013     -2.163449      2.688610
  N      -6.857737     -2.940182      3.253384
  C      -7.039741     -4.396329      3.107087
  C      -8.115539     -4.982698      4.049556
  C      -7.706354     -4.995934      5.511049
  F      -8.800445     -5.422551      6.288864
  C       1.324193     -4.698714      6.812416
  C      -0.015077     -5.397514      7.006726
  N      -1.098589     -4.487864      6.627511
  C      -2.485633     -4.925832      6.630122
  C      -2.793554     -5.859596      7.807346
  C      -4.276979     -6.153999      7.906842
  F      -4.527098     -6.939149      9.048806
  H      -5.571479      1.671220      1.651426
  H      -5.637859      1.078857      3.323507
  H      -6.488262      0.198018      2.023195
  H      -3.425898      0.560403      2.197508
  H      -4.280156     -0.383656      0.956428
  H      -5.004282     -1.946201      2.677282
  H      -2.481632     -1.657208      1.740635
  H      -2.255272     -1.847164      4.796652
  H      -2.019391     -0.340905      3.879965
  H      -0.134699     -1.435573      2.596909
  H       0.145405     -1.248872      4.359850
  H      -7.654472     -0.453893      3.998432
  H      -8.929655     -1.561565      4.550571
  H      -9.237109     -0.457946      3.189647
  H      -7.669994     -1.705978      1.737227
  H      -8.830141     -2.833341      2.437342
  H      -6.810869     -2.723565      4.252101
  H      -7.390127     -4.548598      2.068611
  H      -9.046627     -4.403522      3.943546
  H      -8.345508     -6.012754      3.735717
  H      -6.874959     -5.690438      5.700245
  H      -7.422371     -3.997119      5.881504
  H       1.480411     -4.435592      5.754452
  H       2.151182     -5.351909      7.122245
  H       1.369117     -3.773553      7.404489
  H      -0.008453     -6.350933      6.440537
  H      -0.136846     -5.665621      8.067280
  H      -0.887346     -4.031174      5.737850
  H      -3.104586     -4.027357      6.774060
  H      -2.238213     -6.805782      7.729567
  H      -2.461579     -5.361812      8.730954
  H      -4.866843     -5.227970      8.006918
  H      -4.642759     -6.717247      7.034823
  N      -4.618180     -2.993844      5.189401
  N      -4.918237     -2.042367      5.778602
  H      -4.366770     -0.999958      3.852772
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009758220226
  N      -3.044855     -3.398634      2.745966
  C      -2.492717     -4.115331      1.584788
  C      -2.184783     -5.548537      1.991085
  N      -3.334663     -6.122577      2.741310
  C      -4.444085     -6.549925      1.847718
  C      -5.754334     -6.422201      2.612309
  N      -5.769842     -5.103465      3.253459
  Mo     -4.073407     -4.476875      4.065447
  N      -2.963753     -5.492511      5.335286
  C      -2.236713     -6.676248      4.869050
  C      -2.928606     -7.235652      3.641577
  H      -2.202545     -7.460779      5.643818
  H      -1.187538     -6.416755      4.639981
  H      -3.849100     -7.752414      3.945246
  H      -2.290084     -7.957565      3.104167
  H      -6.594868     -6.523821      1.904895
  H      -5.868603     -7.238570      3.347905
  H      -4.467149     -5.867711      0.987172
  H      -4.266287     -7.573517      1.476081
  H      -1.551981     -3.653434      1.240866
  H      -3.195631     -4.089724      0.728935
  H      -1.322028     -5.541834      2.670593
  H      -1.936716     -6.173600      1.116384
  C      -5.582469      0.765143      2.272166
  C      -4.326306     -0.036868      1.997785
  N      -4.223867     -1.260245      2.857948
  C      -2.860789     -1.982155      2.725623
  C      -1.938533     -1.440923      3.823817
  C      -0.470806     -1.747383      3.598071
  F      -0.213865     -3.133204      3.703299
  C      -8.480164     -1.099358      3.659050
  C      -7.991264     -2.163812      2.687852
  N      -6.857719     -2.940080      3.252883
  C      -7.039621     -4.396360      3.107333
  C      -8.115082     -4.982330      4.050445
  C      -7.705351     -4.994938      5.511787
  F      -8.798664     -5.422732      6.290049
  C       1.324195     -4.699755      6.812841
  C      -0.015254     -5.398228      7.007154
  N      -1.098527     -4.488304      6.627893
  C      -2.485626     -4.925939      6.630123
  C      -2.794044     -5.859615      7.807283
  C      -4.277630     -6.153164      7.906863
  F      -4.528063     -6.938839      9.048387
  H      -5.571861      1.671454      1.652532
  H      -5.637598      1.078650      3.324522
  H      -6.488357      0.198121      2.024193
  H      -3.425930      0.560551      2.197284
  H      -4.280895     -0.383553      0.956673
  H      -5.004145     -1.946015      2.677630
  H      -2.481554     -1.657084      1.740531
  H      -2.254810     -1.847368      4.796485
  H      -2.019295     -0.340938      3.880040
  H      -0.134604     -1.435961      2.596352
  H       0.145697     -1.248296      4.359146
  H      -7.656523     -0.453629      3.997187
  H      -8.930457     -1.562475      4.549760
  H      -9.239188     -0.459656      3.188481
  H      -7.670138     -1.706088      1.736625
  H      -8.829808     -2.834307      2.436235
  H      -6.810698     -2.722867      4.251463
  H      -7.390419     -4.549115      2.069076
  H      -9.046254     -4.403295      3.944414
  H      -8.345066     -6.012573      3.737186
  H      -6.873168     -5.688570      5.700677
  H      -7.422300     -3.995775      5.882030
  H       1.480657     -4.437049      5.754811
  H       2.151037     -5.352879      7.123178
  H       1.368965     -3.774368      7.404599
  H      -0.008909     -6.351613      6.440928
  H      -0.137046     -5.666256      8.067723
  H      -0.886922     -4.031209      5.738527
  H      -3.104384     -4.027278      6.773767
  H      -2.239288     -6.806123      7.729238
  H      -2.461654     -5.362201      8.730931
  H      -4.866848     -5.226788      8.007589
  H      -4.643905     -6.715628      7.034544
  N      -4.618142     -2.994086      5.189400
  N      -4.918533     -2.042725      5.778617
  H      -4.366088     -0.999934      3.852926
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009759138723
  N      -3.044746     -3.398563      2.745601
  C      -2.492995     -4.115171      1.584186
  C      -2.184716     -5.548366      1.990372
  N      -3.334282     -6.122496      2.740996
  C      -4.443944     -6.550033      1.847750
  C      -5.754022     -6.422328      2.612608
  N      -5.769601     -5.103515      3.253603
  Mo     -4.073085     -4.476876      4.065226
  N      -2.963439     -5.492496      5.335088
  C      -2.236007     -6.675883      4.868611
  C      -2.927928     -7.235465      3.641255
  H      -2.201244     -7.460505      5.643251
  H      -1.187006     -6.415884      4.639286
  H      -3.848343     -7.752238      3.945133
  H      -2.289430     -7.957341      3.103778
  H      -6.594606     -6.524145      1.905264
  H      -5.868119     -7.238627      3.348305
  H      -4.467156     -5.868008      0.987066
  H      -4.266218     -7.573703      1.476276
  H      -1.552451     -3.653148      1.239875
  H      -3.196272     -4.089659      0.728620
  H      -1.321689     -5.541535      2.669538
  H      -1.936978     -6.173510      1.115638
  C      -5.582749      0.765349      2.274262
  C      -4.326463     -0.036132      1.998916
  N      -4.223763     -1.260111      2.858241
  C      -2.860807     -1.982025      2.725266
  C      -1.938190     -1.440997      3.823254
  C      -0.470555     -1.747496      3.597092
  F      -0.213608     -3.133248      3.703236
  C      -8.482065     -1.100601      3.657194
  C      -7.991378     -2.164454      2.686316
  N      -6.857632     -2.940093      3.251977
  C      -7.039445     -4.396573      3.107697
  C      -8.114552     -4.981768      4.051710
  C      -7.704255     -4.993158      5.512894
  F      -8.796600     -5.422285      6.291779
  C       1.324345     -4.701450      6.813529
  C      -0.015465     -5.399247      7.007854
  N      -1.098291     -4.488835      6.628403
  C      -2.485493     -4.925924      6.630068
  C      -2.794636     -5.859455      7.807162
  C      -4.278452     -6.151842      7.906795
  F      -4.529342     -6.938287      9.047675
  H      -5.572593      1.672261      1.655501
  H      -5.637873      1.077714      3.326957
  H      -6.488441      0.198258      2.025725
  H      -3.426050      0.561169      2.198551
  H      -4.281411     -0.382189      0.957582
  H      -5.004157     -1.945671      2.677654
  H      -2.481823     -1.656891      1.740095
  H      -2.254107     -1.847714      4.795938
  H      -2.019059     -0.341042      3.879855
  H      -0.134662     -1.436818      2.595035
  H       0.146217     -1.247819      4.357564
  H      -7.659605     -0.453310      3.995145
  H      -8.931645     -1.564080      4.548074
  H      -9.242167     -0.462405      3.186300
  H      -7.669868     -1.706252      1.735446
  H      -8.829077     -2.835696      2.433885
  H      -6.810553     -2.721942      4.250347
  H      -7.390710     -4.550165      2.069730
  H      -9.045725     -4.402792      3.945377
  H      -8.344682     -6.012316      3.739528
  H      -6.871011     -5.685542      5.701645
  H      -7.422537     -3.993426      5.882624
  H       1.481336     -4.439497      5.755400
  H       2.150803     -5.354628      7.124748
  H       1.369076     -3.775688      7.404728
  H      -0.009663     -6.352673      6.441721
  H      -0.137371     -5.666994      8.068481
  H      -0.886101     -4.031325      5.739392
  H      -3.104000     -4.027020      6.773296
  H      -2.240714     -6.806433      7.728840
  H      -2.461691     -5.362490      8.730844
  H      -4.866837     -5.225033      8.008447
  H      -4.645327     -6.713207      7.034014
  N      -4.618064     -2.994357      5.189241
  N      -4.918911     -2.043033      5.778311
  H      -4.365495     -1.000521      3.853320
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009759929560
  N      -3.044520     -3.398598      2.745067
  C      -2.492936     -4.115220      1.583562
  C      -2.184450     -5.548396      1.989748
  N      -3.333806     -6.122509      2.740674
  C      -4.443700     -6.550180      1.847744
  C      -5.753612     -6.422491      2.612856
  N      -5.769280     -5.103618      3.253692
  Mo     -4.072680     -4.476908      4.064900
  N      -2.963103     -5.492505      5.334852
  C      -2.235359     -6.675635      4.868252
  C      -2.927307     -7.235379      3.640999
  H      -2.200169     -7.460302      5.642826
  H      -1.186491     -6.415254      4.638721
  H      -3.847704     -7.752073      3.945061
  H      -2.288885     -7.957307      3.103514
  H      -6.594239     -6.524493      1.905565
  H      -5.867584     -7.238719      3.348646
  H      -4.467082     -5.868310      0.986950
  H      -4.266051     -7.573913      1.476391
  H      -1.552517     -3.653105      1.239022
  H      -3.196403     -4.089831      0.728144
  H      -1.321254     -5.541505      2.668702
  H      -1.936957     -6.173609      1.114996
  C      -5.583382      0.765299      2.277843
  C      -4.326622     -0.034992      2.001216
  N      -4.223605     -1.260278      2.858688
  C      -2.860749     -1.982011      2.724571
  C      -1.937559     -1.441084      3.822139
  C      -0.470060     -1.747818      3.595468
  F      -0.213185     -3.133459      3.703110
  C      -8.484704     -1.102524      3.654923
  C      -7.991359     -2.165149      2.684092
  N      -6.857392     -2.940011      3.250547
  C      -7.039125     -4.396743      3.107944
  C      -8.113895     -4.980801      4.053050
  C      -7.703055     -4.990497      5.514085
  F      -8.794337     -5.420872      6.293728
  C       1.324506     -4.703333      6.813902
  C      -0.015711     -5.400184      7.008763
  N      -1.098035     -4.489309      6.628807
  C      -2.485361     -4.925772      6.629931
  C      -2.795317     -5.858986      7.807094
  C      -4.279370     -6.150146      7.906809
  F      -4.530696     -6.937527      9.046943
  H      -5.573915      1.673354      1.660757
  H      -5.638930      1.075550      3.331132
  H      -6.488546      0.197942      2.027982
  H      -3.426379      0.562236      2.201763
  H      -4.281541     -0.379510      0.959369
  H      -5.004152     -1.945501      2.677350
  H      -2.482435     -1.656781      1.739167
  H      -2.253023     -1.847975      4.794917
  H      -2.018442     -0.341155      3.879049
  H      -0.134623     -1.438338      2.592880
  H       0.147152     -1.247248      4.354998
  H      -7.663968     -0.453171      3.993063
  H      -8.933418     -1.566944      4.545753
  H      -9.246259     -0.466218      3.183780
  H      -7.669249     -1.705856      1.733954
  H      -8.827859     -2.837274      2.430095
  H      -6.810297     -2.720703      4.248653
  H      -7.390906     -4.551424      2.070327
  H      -9.044941     -4.401713      3.946162
  H      -8.344348     -6.011735      3.742353
  H      -6.868601     -5.681431      5.702867
  H      -7.422854     -3.990039      5.883015
  H       1.482043     -4.442848      5.755501
  H       2.150472     -5.356523      7.126391
  H       1.369427     -3.776836      7.403951
  H      -0.010694     -6.353925      6.443213
  H      -0.137627     -5.667096      8.069600
  H      -0.885189     -4.031680      5.740010
  H      -3.103618     -4.026606      6.772591
  H      -2.242325     -6.806502      7.728668
  H      -2.461763     -5.362338      8.730715
  H      -4.866928     -5.222935      8.009560
  H      -4.646847     -6.710283      7.033483
  N      -4.618033     -2.994593      5.188771
  N      -4.919512     -2.043209      5.777477
  H      -4.364942     -1.002327      3.854135
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009761292827
  N      -3.044594     -3.398690      2.744227
  C      -2.492890     -4.115488      1.582859
  C      -2.184181     -5.548558      1.989261
  N      -3.333312     -6.122624      2.740515
  C      -4.443432     -6.550607      1.848010
  C      -5.753147     -6.423033      2.613477
  N      -5.769002     -5.104059      3.254021
  Mo     -4.072318     -4.476930      4.064568
  N      -2.962615     -5.492289      5.334632
  C      -2.234576     -6.675242      4.868117
  C      -2.926570     -7.235279      3.641034
  H      -2.199114     -7.459798      5.642785
  H      -1.185810     -6.414580      4.638409
  H      -3.846885     -7.751966      3.945340
  H      -2.288185     -7.957273      3.103598
  H      -6.593900     -6.525349      1.906370
  H      -5.866851     -7.239120      3.349450
  H      -4.467229     -5.868909      0.987087
  H      -4.265736     -7.574381      1.476780
  H      -1.552581     -3.653259      1.238191
  H      -3.196384     -4.090386      0.727455
  H      -1.320886     -5.541553      2.668082
  H      -1.936800     -6.173826      1.114514
  C      -5.583933      0.765742      2.283397
  C      -4.326566     -0.032995      2.005062
  N      -4.223531     -1.260562      2.859259
  C      -2.860862     -1.982072      2.723390
  C      -1.936663     -1.441275      3.820193
  C      -0.469463     -1.748911      3.592803
  F      -0.213188     -3.134498      3.702217
  C      -8.487693     -1.105155      3.652183
  C      -7.991037     -2.166076      2.681166
  N      -6.857074     -2.940188      3.248741
  C      -7.038773     -4.397167      3.107995
  C      -8.113462     -4.979892      4.054010
  C      -7.702495     -4.987679      5.515013
  F      -8.793246     -5.418215      6.295257
  C       1.324774     -4.705244      6.814028
  C      -0.015969     -5.400797      7.009784
  N      -1.097682     -4.489389      6.629130
  C      -2.485151     -4.925218      6.629722
  C      -2.795931     -5.857972      7.807080
  C      -4.280187     -6.148133      7.906745
  F      -4.531898     -6.936470      9.046135
  H      -5.575093      1.675526      1.668876
  H      -5.640196      1.072854      3.337565
  H      -6.488437      0.198227      2.031493
  H      -3.426592      0.563957      2.207594
  H      -4.280992     -0.374655      0.962299
  H      -5.004302     -1.945144      2.676339
  H      -2.483726     -1.656736      1.737569
  H      -2.251650     -1.848022      4.793208
  H      -2.017082     -0.341334      3.877196
  H      -0.134640     -1.440989      2.589529
  H       0.148591     -1.247515      4.351101
  H      -7.668953     -0.453756      3.991227
  H      -8.935903     -1.571037      4.542511
  H      -9.250561     -0.470629      3.180735
  H      -7.667913     -1.705169      1.732152
  H      -8.826146     -2.838990      2.424779
  H      -6.810213     -2.719650      4.246578
  H      -7.390794     -4.553071      2.070655
  H      -9.044236     -4.400514      3.946244
  H      -8.344332     -6.011209      3.744914
  H      -6.867329     -5.677618      5.704321
  H      -7.423243     -3.986563      5.882881
  H       1.482911     -4.446667      5.755264
  H       2.150075     -5.358610      7.127938
  H       1.370290     -3.777832      7.402584
  H      -0.011974     -6.355084      6.445196
  H      -0.137878     -5.666471      8.070940
  H      -0.884148     -4.031965      5.740389
  H      -3.103206     -4.025815      6.771764
  H      -2.243744     -6.805988      7.728872
  H      -2.461945     -5.361357      8.730562
  H      -4.867170     -5.220682      8.010522
  H      -4.648027     -6.707165      7.032854
  N      -4.617975     -2.994546      5.187942
  N      -4.919983     -2.042787      5.775873
  H      -4.364627     -1.005326      3.855428
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5707.933527883826
  N      -3.044815     -3.398934      2.743245
  C      -2.492564     -4.116180      1.582378
  C      -2.183867     -5.549076      1.989320
  N      -3.332998     -6.122963      2.740648
  C      -4.443167     -6.551244      1.848383
  C      -5.752780     -6.423753      2.614079
  N      -5.768789     -5.104658      3.254284
  Mo     -4.072086     -4.476937      4.064250
  N      -2.962235     -5.491926      5.334498
  C      -2.234209     -6.675042      4.868453
  C      -2.926200     -7.235378      3.641491
  H      -2.199036     -7.459313      5.643430
  H      -1.185384     -6.414565      4.638803
  H      -3.846468     -7.752070      3.945925
  H      -2.287803     -7.957491      3.104226
  H      -6.593691     -6.526401      1.907213
  H      -5.866225     -7.239656      3.350284
  H      -4.467356     -5.869634      0.987392
  H      -4.265334     -7.575018      1.477221
  H      -1.552212     -3.653968      1.237859
  H      -3.195740     -4.091444      0.726713
  H      -1.320711     -5.541934      2.668305
  H      -1.936274     -6.174419      1.114681
  C      -5.584296      0.766404      2.290402
  C      -4.326396     -0.030738      2.009898
  N      -4.223360     -1.261118      2.859958
  C      -2.860933     -1.982326      2.721837
  C      -1.935359     -1.441510      3.817517
  C      -0.468560     -1.750654      3.589437
  F      -0.213254     -3.136216      3.700892
  C      -8.490642     -1.108223      3.650215
  C      -7.990429     -2.166761      2.678336
  N      -6.856616     -2.940412      3.246849
  C      -7.038367     -4.397548      3.107491
  C      -8.113376     -4.979098      4.053826
  C      -7.702839     -4.985498      5.514955
  F      -8.794008     -5.414562      6.295364
  C       1.324957     -4.706196      6.813430
  C      -0.016186     -5.400470      7.010713
  N      -1.097453     -4.488853      6.629068
  C      -2.485036     -4.924315      6.629429
  C      -2.796386     -5.856382      7.807226
  C      -4.280717     -6.146188      7.906739
  F      -4.532606     -6.934977      9.045796
  H      -5.575999      1.678157      1.678823
  H      -5.641086      1.070009      3.345551
  H      -6.488263      0.198940      2.036434
  H      -3.426730      0.565858      2.214825
  H      -4.280230     -0.368747      0.965967
  H      -5.004313     -1.944987      2.675026
  H      -2.485447     -1.656961      1.735391
  H      -2.249985     -1.847506      4.790986
  H      -2.014787     -0.341497      3.874034
  H      -0.134364     -1.444539      2.585400
  H       0.150544     -1.248508      4.346378
  H      -7.673797     -0.455450      3.991220
  H      -8.938979     -1.576347      4.539317
  H      -9.254317     -0.474699      3.178704
  H      -7.666091     -1.703532      1.730866
  H      -8.824091     -2.840220      2.418811
  H      -6.810107     -2.719023      4.244512
  H      -7.390198     -4.554363      2.070243
  H      -9.043756     -4.399232      3.945124
  H      -8.344695     -6.010628      3.745827
  H      -6.867990     -5.675578      5.705202
  H      -7.423230     -3.984117      5.881832
  H       1.483274     -4.449796      5.754169
  H       2.149733     -5.359700      7.128483
  H       1.371448     -3.777742      7.400235
  H      -0.013122     -6.355630      6.447638
  H      -0.137924     -5.664404      8.072331
  H      -0.883474     -4.032237      5.740012
  H      -3.102984     -4.024750      6.770878
  H      -2.244549     -6.804673      7.729758
  H      -2.462368     -5.359268      8.730432
  H      -4.867653     -5.218770      8.010924
  H      -4.648495     -6.704821      7.032566
  N      -4.617884     -2.994127      5.186812
  N      -4.920172     -2.041714      5.773667
  H      -4.364283     -1.009446      3.857147
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009649025858
  N      -3.048743     -3.403105      2.730464
  C      -2.487003     -4.126788      1.577555
  C      -2.178560     -5.557213      1.993180
  N      -3.328584     -6.129411      2.743713
  C      -4.438252     -6.562156      1.853443
  C      -5.747284     -6.435086      2.620881
  N      -5.765249     -5.113811      3.255195
  Mo     -4.069251     -4.478550      4.059903
  N      -2.956242     -5.486598      5.333006
  C      -2.230776     -6.674226      4.875523
  C      -2.922124     -7.238422      3.649641
  H      -2.203059     -7.453764      5.655672
  H      -1.180153     -6.419433      4.648100
  H      -3.842130     -7.754938      3.954872
  H      -2.283366     -7.962638      3.115566
  H      -6.590169     -6.542982      1.917185
  H      -5.857650     -7.247595      3.361163
  H      -4.467073     -5.882026      0.991394
  H      -4.257977     -7.586020      1.483734
  H      -1.545601     -3.664798      1.236152
  H      -3.184572     -4.107673      0.717165
  H      -1.318825     -5.547477      2.676328
  H      -1.925611     -6.183025      1.120282
  C      -5.590562      0.775636      2.409820
  C      -4.326860      0.001375      2.092854
  N      -4.223093     -1.270896      2.877480
  C      -2.864111     -1.986664      2.702153
  C      -1.917301     -1.446264      3.780485
  C      -0.456671     -1.777641      3.541177
  F      -0.215048     -3.162489      3.681085
  C      -8.544423     -1.163308      3.607059
  C      -7.978385     -2.177019      2.621984
  N      -6.846714     -2.941995      3.207854
  C      -7.031087     -4.402230      3.096259
  C      -8.110517     -4.960041      4.051174
  C      -7.704721     -4.940434      5.513588
  F      -8.800162     -5.346921      6.298627
  C       1.331954     -4.727723      6.794151
  C      -0.016291     -5.397292      7.021247
  N      -1.089152     -4.481765      6.622790
  C      -2.479496     -4.908678      6.623502
  C      -2.799318     -5.826728      7.810548
  C      -4.284866     -6.109385      7.910222
  F      -4.539775     -6.895107      9.051259
  H      -5.587134      1.719825      1.849943
  H      -5.654500      1.019183      3.480032
  H      -6.488179      0.214916      2.120741
  H      -3.430334      0.589950      2.332010
  H      -4.275112     -0.279838      1.032383
  H      -5.007771     -1.943402      2.662651
  H      -2.515335     -1.658804      1.706628
  H      -2.226135     -1.841530      4.760737
  H      -1.982002     -0.345296      3.829548
  H      -0.132709     -1.496919      2.526237
  H       0.178264     -1.265691      4.278038
  H      -7.764036     -0.485861      3.983982
  H      -8.994516     -1.671808      4.472924
  H      -9.322006     -0.548902      3.132532
  H      -7.633332     -1.672310      1.703459
  H      -8.783182     -2.860643      2.306422
  H      -6.806393     -2.703494      4.201848
  H      -7.381887     -4.576498      2.061743
  H      -9.034252     -4.372268      3.926927
  H      -8.350111     -5.995558      3.764181
  H      -6.873115     -5.630458      5.718370
  H      -7.420800     -3.933775      5.862315
  H       1.489609     -4.509635      5.726187
  H       2.148112     -5.383881      7.126447
  H       1.398408     -3.781615      7.349529
  H      -0.031216     -6.367658      6.485793
  H      -0.133088     -5.630046      8.090891
  H      -0.869233     -4.041048      5.727231
  H      -3.093663     -4.004970      6.754786
  H      -2.253066     -6.779364      7.747192
  H      -2.464149     -5.319406      8.727863
  H      -4.870258     -5.181057      8.012996
  H      -4.652642     -6.669257      7.036908
  N      -4.624351     -2.994092      5.173305
  N      -4.941802     -2.040039      5.750451
  H      -4.361403     -1.073138      3.889319
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009725673078
  N      -3.047994     -3.401566      2.735476
  C      -2.489907     -4.122980      1.579648
  C      -2.180981     -5.554174      1.992216
  N      -3.330433     -6.127323      2.743199
  C      -4.440260     -6.558762      1.852347
  C      -5.749421     -6.431474      2.619345
  N      -5.766548     -5.110811      3.255472
  Mo     -4.070307     -4.478109      4.062135
  N      -2.957851     -5.488451      5.333864
  C      -2.231636     -6.674594      4.873370
  C      -2.923335     -7.237477      3.647174
  H      -2.201347     -7.455733      5.651801
  H      -1.181611     -6.417958      4.645126
  H      -3.843194     -7.754459      3.952200
  H      -2.284521     -7.960673      3.111807
  H      -6.591837     -6.537751      1.914874
  H      -5.860514     -7.244984      3.358454
  H      -4.467612     -5.878207      0.990584
  H      -4.260763     -7.582618      1.482260
  H      -1.549043     -3.660875      1.236759
  H      -3.189761     -4.102028      0.721185
  H      -1.319954     -5.545015      2.673783
  H      -1.929785     -6.179775      1.118706
  C      -5.588362      0.773656      2.367718
  C      -4.328193     -0.010709      2.061993
  N      -4.223771     -1.267230      2.871899
  C      -2.863486     -1.985091      2.709696
  C      -1.923822     -1.444699      3.794012
  C      -0.461126     -1.768841      3.558543
  F      -0.215298     -3.154235      3.687320
  C      -8.525669     -1.144364      3.622955
  C      -7.981051     -2.172484      2.641231
  N      -6.849279     -2.941188      3.221497
  C      -7.033275     -4.400253      3.099414
  C      -8.112410     -4.966284      4.049988
  C      -7.706575     -4.956628      5.512475
  F      -8.802401     -5.368850      6.294580
  C       1.330433     -4.719585      6.800964
  C      -0.015307     -5.398361      7.016995
  N      -1.091231     -4.484222      6.624822
  C      -2.480645     -4.914300      6.625777
  C      -2.797167     -5.837317      7.809611
  C      -4.282248     -6.122750      7.909256
  F      -4.536126     -6.908282      9.050457
  H      -5.583016      1.705866      1.787995
  H      -5.647190      1.040268      3.432714
  H      -6.489637      0.211203      2.093874
  H      -3.429725      0.580800      2.286086
  H      -4.280862     -0.313814      1.007400
  H      -5.007079     -1.944632      2.669183
  H      -2.505226     -1.658171      1.717289
  H      -2.234941     -1.843156      4.772041
  H      -1.993000     -0.343959      3.845191
  H      -0.133327     -1.478486      2.547644
  H       0.168380     -1.261190      4.303052
  H      -7.732379     -0.477038      3.990801
  H      -8.978006     -1.640467      4.494765
  H      -9.296583     -0.521199      3.149163
  H      -7.641704     -1.680938      1.713502
  H      -8.795634     -2.852625      2.343100
  H      -6.807501     -2.709168      4.216967
  H      -7.383342     -4.567894      2.063460
  H      -9.038321     -4.381090      3.930695
  H      -8.348963     -6.000230      3.754714
  H      -6.875492     -5.648403      5.713244
  H      -7.422498     -3.952405      5.867942
  H       1.487870     -4.486238      5.736215
  H       2.149867     -5.375360      7.125596
  H       1.390103     -3.780436      7.368931
  H      -0.023369     -6.363251      6.471248
  H      -0.134116     -5.642782      8.083739
  H      -0.873745     -4.037932      5.731414
  H      -3.095999     -4.012006      6.761031
  H      -2.248567     -6.788251      7.741418
  H      -2.462694     -5.333385      8.729024
  H      -4.868359     -5.194719      8.011332
  H      -4.649878     -6.683287      7.036290
  N      -4.622046     -2.994551      5.179409
  N      -4.934284     -2.041568      5.760773
  H      -4.361286     -1.049384      3.877756
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5661776-pUXJ/orca E -5708.009764708820
  N      -3.046376     -3.401063      2.741670
  C      -2.491922     -4.119514      1.582602
  C      -2.184066     -5.552140      1.991320
  N      -3.334061     -6.125266      2.742002
  C      -4.443288     -6.554234      1.849054
  C      -5.753557     -6.426503      2.613787
  N      -5.769954     -5.106927      3.253213
  Mo     -4.073702     -4.477732      4.063379
  N      -2.963729     -5.491050      5.334654
  C      -2.236779     -6.675786      4.870997
  C      -2.928089     -7.236960      3.644068
  H      -2.203655     -7.458870      5.647158
  H      -1.187385     -6.417095      4.642223
  H      -3.848542     -7.753423      3.948106
  H      -2.289359     -7.959597      3.107912
  H      -6.594198     -6.529585      1.906732
  H      -5.867270     -7.241937      3.350481
  H      -4.467174     -5.872646      0.988025
  H      -4.264847     -7.577994      1.478189
  H      -1.550775     -3.657877      1.239336
  H      -3.193566     -4.095279      0.725603
  H      -1.321517     -5.544576      2.671112
  H      -1.935668     -6.178264      1.117463
  C      -5.579643      0.771415      2.310334
  C      -4.322791     -0.025214      2.023697
  N      -4.221423     -1.262398      2.863846
  C      -2.860846     -1.984297      2.720093
  C      -1.931190     -1.444959      3.812997
  C      -0.465277     -1.755191      3.580577
  F      -0.210728     -3.141143      3.689658
  C      -8.495153     -1.113242      3.646269
  C      -7.990324     -2.168505      2.673112
  N      -6.857294     -2.942423      3.242940
  C      -7.039369     -4.399555      3.104046
  C      -8.115846     -4.980885      4.048829
  C      -7.708472     -4.985994      5.510845
  F      -8.801001     -5.415749      6.289007
  C       1.325453     -4.701615      6.810332
  C      -0.015679     -5.396027      7.007149
  N      -1.096963     -4.485282      6.623814
  C      -2.484770     -4.920527      6.627490
  C      -2.794937     -5.849290      7.808193
  C      -4.279122     -6.139249      7.909478
  F      -4.530182     -6.922991      9.052193
  H      -5.568740      1.688646      1.707041
  H      -5.636474      1.065721      3.368171
  H      -6.484678      0.208224      2.050831
  H      -3.422695      0.569126      2.233481
  H      -4.276561     -0.354675      0.977154
  H      -5.002870     -1.943896      2.673290
  H      -2.488397     -1.659049      1.732410
  H      -2.243601     -1.851251      4.787176
  H      -2.009275     -0.344875      3.870223
  H      -0.133663     -1.448029      2.575995
  H       0.156316     -1.254665      4.336514
  H      -7.679909     -0.460444      3.990548
  H      -8.945099     -1.584490      4.532837
  H      -9.258227     -0.479367      3.174345
  H      -7.663503     -1.701742      1.728172
  H      -8.822052     -2.842513      2.408763
  H      -6.811803     -2.720566      4.240552
  H      -7.389656     -4.556814      2.066332
  H      -9.046697     -4.402293      3.937785
  H      -8.345164     -6.012936      3.740945
  H      -6.873539     -5.675255      5.703308
  H      -7.430347     -3.984219      5.877907
  H       1.484137     -4.445334      5.751043
  H       2.150359     -5.354850      7.125695
  H       1.371564     -3.772959      7.396906
  H      -0.011647     -6.351832      6.445029
  H      -0.138297     -5.659233      8.068849
  H      -0.884246     -4.032421      5.732555
  H      -3.102426     -4.020520      6.767813
  H      -2.242497     -6.797483      7.733651
  H      -2.460933     -5.349023      8.729749
  H      -4.866297     -5.211520      8.009800
  H      -4.647238     -6.701993      7.038060
  N      -4.620691     -2.995062      5.185236
  N      -4.925918     -2.043523      5.772024
  H      -4.362373     -1.019141      3.863811
