80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.704220760993
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  H      -6.301450     -3.549646      5.224950
  H      -5.074832     -2.828646      6.015292
  H      -5.341980     -4.422554      6.208069
  N      -4.741059     -3.913835      1.875754
  N      -5.212548     -3.794559      0.541636
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.799105608333
  N      -2.737391     -3.582381      2.394136
  C      -2.149844     -4.537324      1.456961
  C      -2.097481     -5.891207      2.142822
  N      -3.383547     -6.078370      2.837455
  C      -4.431676     -6.444120      1.863231
  C      -5.772958     -6.195374      2.533060
  N      -5.642019     -4.989769      3.353277
  Mo     -4.012224     -4.040884      3.866208
  N      -3.361358     -5.252860      5.270296
  C      -2.721463     -6.556003      5.099140
  C      -3.267215     -7.166479      3.828430
  H      -2.899979     -7.215164      5.954243
  H      -1.632845     -6.394966      5.039453
  H      -4.255222     -7.590832      4.026317
  H      -2.614995     -7.962454      3.450076
  H      -6.561760     -6.058311      1.781275
  H      -6.084927     -7.036873      3.171137
  H      -4.348636     -5.814939      0.976166
  H      -4.320912     -7.493004      1.562588
  H      -1.149654     -4.242334      1.131268
  H      -2.772538     -4.561589      0.549467
  H      -1.289582     -5.888402      2.883006
  H      -1.923948     -6.699439      1.421316
  C      -2.210247     -2.302998      2.286951
  C      -0.849311     -2.076715      2.058548
  C      -0.331512     -0.798745      1.851105
  C       1.116227     -0.672269      1.687560
  O       1.904936     -1.605181      1.655485
  C       1.665001      0.746565      1.551975
  O       2.199346      1.265204      0.632601
  F       1.521544      1.427574      2.736719
  C      -1.199916      0.318782      1.791223
  C      -2.529251      0.142997      2.048897
  C      -3.059950     -1.136260      2.370660
  C      -4.388350     -1.266135      2.786556
  O      -4.817893     -2.353529      3.319177
  C      -6.967776     -4.738058      3.881460
  C      -7.252832     -5.294962      5.139234
  C      -8.506587     -5.145837      5.738402
  C      -8.777112     -5.581246      7.137333
  O      -9.754394     -6.217665      7.484008
  C      -7.817243     -5.003961      8.145991
  O      -6.928391     -4.206815      7.957072
  F      -8.250273     -5.195771      9.422106
  C      -9.534070     -4.507992      5.046874
  C      -9.280337     -3.959664      3.810660
  C      -8.015491     -4.039371      3.213011
  C      -7.852689     -3.356072      1.919304
  O      -8.739171     -2.753242      1.349896
  C      -3.412030     -4.887306      6.617661
  C      -4.006833     -5.722268      7.556011
  C      -4.059109     -5.368077      8.904537
  C      -4.812875     -6.165346      9.890838
  O      -4.525812     -6.194742     11.090760
  C      -6.007673     -6.887354      9.383080
  O      -6.550200     -6.806992      8.296162
  F      -6.600442     -7.645120     10.342915
  C      -3.355799     -4.224894      9.343146
  C      -2.740304     -3.396572      8.436424
  C      -2.806216     -3.664431      7.048858
  C      -2.303211     -2.764202      6.067443
  O      -2.621425     -2.841164      4.844344
  H      -0.126100     -2.882513      2.099542
  H      -0.809811      1.302577      1.566764
  H      -3.203920      0.988848      2.057943
  H      -5.092297     -0.434968      2.699247
  H      -6.488457     -5.858123      5.661614
  H     -10.512989     -4.432108      5.501427
  H     -10.061622     -3.441679      3.268218
  H      -6.842504     -3.410377      1.491131
  H      -4.477666     -6.639832      7.230985
  H      -3.344275     -4.008864     10.403098
  H      -2.235479     -2.499456      8.770788
  H      -1.624244     -1.958948      6.371491
  N      -5.301566     -3.539434      5.499976
  H      -6.264904     -3.381448      5.210516
  H      -5.009752     -2.686308      5.981144
  H      -5.342054     -4.263241      6.216933
  N      -4.698079     -3.866852      1.839776
  N      -5.067654     -3.751670      0.555509
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.872195605652
  N      -2.708092     -3.561276      2.372257
  C      -2.132941     -4.534350      1.440889
  C      -2.102440     -5.888952      2.133252
  N      -3.393461     -6.076361      2.831534
  C      -4.448732     -6.451074      1.863040
  C      -5.793401     -6.203805      2.535682
  N      -5.687056     -4.988838      3.356392
  Mo     -4.010160     -4.022307      3.855441
  N      -3.354717     -5.247811      5.270601
  C      -2.725220     -6.557022      5.091463
  C      -3.278588     -7.164062      3.825849
  H      -2.903806     -7.215626      5.948365
  H      -1.634322     -6.404147      5.024659
  H      -4.269671     -7.583418      4.025502
  H      -2.629922     -7.964813      3.445572
  H      -6.583580     -6.078851      1.780225
  H      -6.095188     -7.048518      3.178141
  H      -4.367942     -5.831666      0.972105
  H      -4.335072     -7.504173      1.571018
  H      -1.126096     -4.254635      1.119005
  H      -2.752130     -4.555102      0.529186
  H      -1.295778     -5.887736      2.876063
  H      -1.934586     -6.703597      1.414704
  C      -2.172464     -2.280928      2.274797
  C      -0.808230     -2.063955      2.043683
  C      -0.278734     -0.787692      1.844972
  C       1.170853     -0.672687      1.675636
  O       1.958143     -1.613832      1.630892
  C       1.737949      0.742184      1.548609
  O       2.276858      1.259195      0.624205
  F       1.609486      1.415996      2.742861
  C      -1.139770      0.340173      1.799143
  C      -2.472313      0.174105      2.061620
  C      -3.016745     -1.103928      2.374554
  C      -4.349200     -1.211353      2.799515
  O      -4.809494     -2.298379      3.330252
  C      -7.025104     -4.763927      3.876502
  C      -7.305393     -5.327423      5.136767
  C      -8.563005     -5.206184      5.736914
  C      -8.826693     -5.644308      7.139093
  O      -9.793814     -6.302755      7.481237
  C      -7.881560     -5.040662      8.158504
  O      -7.014631     -4.221406      7.966276
  F      -8.324528     -5.240296      9.432443
  C      -9.605342     -4.590514      5.041118
  C      -9.357565     -4.036646      3.802164
  C      -8.086911     -4.087845      3.205515
  C      -7.942631     -3.396263      1.908289
  O      -8.855899     -2.813098      1.343721
  C      -3.393769     -4.878644      6.621759
  C      -3.987611     -5.710932      7.564160
  C      -4.034138     -5.356266      8.916342
  C      -4.786066     -6.152160      9.906632
  O      -4.491571     -6.178463     11.110267
  C      -5.989140     -6.879789      9.407113
  O      -6.540350     -6.806086      8.321603
  F      -6.571309     -7.634196     10.377166
  C      -3.323361     -4.211371      9.349814
  C      -2.708914     -3.384111      8.435627
  C      -2.781927     -3.653404      7.045542
  C      -2.282677     -2.749798      6.060956
  O      -2.603595     -2.819038      4.828600
  H      -0.091918     -2.880135      2.074139
  H      -0.741577      1.326267      1.581637
  H      -3.140447      1.029934      2.081853
  H      -5.036930     -0.364196      2.721663
  H      -6.526810     -5.873800      5.661758
  H     -10.590045     -4.534219      5.494510
  H     -10.149450     -3.533465      3.254612
  H      -6.932928     -3.421502      1.471093
  H      -4.463828     -6.629183      7.239423
  H      -3.305484     -3.991721     10.412346
  H      -2.199241     -2.483960      8.767274
  H      -1.601536     -1.943998      6.365780
  N      -5.297825     -3.474241      5.496671
  H      -6.259578     -3.300423      5.203630
  H      -4.986062     -2.618486      5.965933
  H      -5.357454     -4.184834      6.229125
  N      -4.724472     -3.830849      1.812018
  N      -5.053566     -3.713672      0.643142
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.912631066424
  N      -2.675307     -3.543380      2.348568
  C      -2.101848     -4.532628      1.432389
  C      -2.097323     -5.886572      2.128709
  N      -3.399038     -6.079217      2.815195
  C      -4.453422     -6.467161      1.845234
  C      -5.806892     -6.228425      2.516590
  N      -5.733773     -5.003776      3.335311
  Mo     -4.021815     -4.013231      3.823936
  N      -3.371800     -5.247879      5.258758
  C      -2.744088     -6.558818      5.078758
  C      -3.290396     -7.165149      3.813422
  H      -2.928450     -7.217344      5.935727
  H      -1.651024     -6.409603      5.016156
  H      -4.284560     -7.583010      4.005134
  H      -2.639099     -7.967775      3.436759
  H      -6.597125     -6.121543      1.755679
  H      -6.094447     -7.078396      3.161574
  H      -4.370840     -5.858210      0.948464
  H      -4.330718     -7.523357      1.563529
  H      -1.085428     -4.265954      1.126376
  H      -2.706675     -4.552279      0.509039
  H      -1.301213     -5.884801      2.883520
  H      -1.924006     -6.706567      1.415267
  C      -2.136038     -2.265683      2.266175
  C      -0.767956     -2.054342      2.044462
  C      -0.229025     -0.779198      1.859874
  C       1.221562     -0.671319      1.697194
  O       2.009177     -1.616160      1.645939
  C       1.804543      0.739618      1.583846
  O       2.353266      1.254603      0.661827
  F       1.680869      1.405847      2.785078
  C      -1.085161      0.356165      1.821819
  C      -2.420915      0.195708      2.077017
  C      -2.978768     -1.082648      2.375257
  C      -4.314883     -1.169743      2.796329
  O      -4.814318     -2.252804      3.318414
  C      -7.066041     -4.788489      3.867028
  C      -7.304898     -5.337307      5.142390
  C      -8.543862     -5.228003      5.780290
  C      -8.751324     -5.643539      7.199507
  O      -9.693898     -6.315113      7.584231
  C      -7.784120     -4.992975      8.180482
  O      -6.948988     -4.156860      7.935412
  F      -8.186463     -5.177086      9.471345
  C      -9.619515     -4.641437      5.104561
  C      -9.412983     -4.102187      3.848611
  C      -8.155963     -4.139399      3.216467
  C      -8.066842     -3.461368      1.905018
  O      -9.014708     -2.904116      1.365371
  C      -3.415881     -4.875037      6.610671
  C      -4.010680     -5.708323      7.551954
  C      -4.066905     -5.352838      8.906125
  C      -4.814797     -6.154098      9.894520
  O      -4.525620     -6.169123     11.102457
  C      -6.007212     -6.910153      9.394965
  O      -6.554180     -6.861724      8.305705
  F      -6.574443     -7.666588     10.372732
  C      -3.364819     -4.199227      9.338786
  C      -2.749789     -3.370485      8.423142
  C      -2.812106     -3.643915      7.031105
  C      -2.311828     -2.735241      6.050781
  O      -2.617637     -2.796718      4.808766
  H      -0.057717     -2.878726      2.069824
  H      -0.680372      1.344886      1.615898
  H      -3.084154      1.058737      2.103210
  H      -4.984983     -0.307270      2.721776
  H      -6.498130     -5.860388      5.652986
  H     -10.593922     -4.592431      5.586020
  H     -10.228221     -3.618362      3.313474
  H      -7.075367     -3.470604      1.429063
  H      -4.480260     -6.631331      7.224159
  H      -3.352434     -3.974289     10.402670
  H      -2.246560     -2.463669      8.755766
  H      -1.638980     -1.924290      6.364473
  N      -5.330485     -3.428091      5.458594
  H      -6.287152     -3.244041      5.147399
  H      -5.008689     -2.570093      5.919302
  H      -5.414438     -4.125650      6.204682
  N      -4.744559     -3.801900      1.740721
  N      -5.024360     -3.683416      0.672647
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.937424846134
  N      -2.646771     -3.516372      2.335282
  C      -2.087912     -4.524261      1.430759
  C      -2.113644     -5.877248      2.124410
  N      -3.422328     -6.071343      2.804339
  C      -4.482011     -6.469977      1.842647
  C      -5.832361     -6.236177      2.524075
  N      -5.785400     -5.006691      3.344322
  Mo     -4.038333     -3.989476      3.804005
  N      -3.382465     -5.231698      5.255907
  C      -2.762146     -6.546376      5.066968
  C      -3.315085     -7.153373      3.808509
  H      -2.944652     -7.202983      5.927108
  H      -1.666818     -6.405678      4.996248
  H      -4.312072     -7.566123      4.000950
  H      -2.667270     -7.960427      3.429969
  H      -6.628797     -6.147447      1.764331
  H      -6.100947     -7.093118      3.171368
  H      -4.399799     -5.873958      0.937825
  H      -4.355956     -7.529726      1.570797
  H      -1.061587     -4.277131      1.137281
  H      -2.681560     -4.537745      0.497733
  H      -1.326123     -5.881357      2.888909
  H      -1.940276     -6.702347      1.414392
  C      -2.096538     -2.247156      2.262798
  C      -0.726299     -2.050001      2.032559
  C      -0.171999     -0.780001      1.856369
  C       1.277217     -0.688491      1.679247
  O       2.057520     -1.640654      1.608593
  C       1.884970      0.713853      1.571135
  O       2.433668      1.221437      0.644492
  F       1.792116      1.371798      2.781684
  C      -1.016021      0.368299      1.840942
  C      -2.351776      0.221447      2.105862
  C      -2.928468     -1.053886      2.393695
  C      -4.260827     -1.110285      2.827865
  O      -4.807654     -2.181256      3.341537
  C      -7.112589     -4.827409      3.882766
  C      -7.360640     -5.392936      5.151425
  C      -8.611225     -5.307555      5.774245
  C      -8.848224     -5.739408      7.186230
  O      -9.798633     -6.420939      7.532196
  C      -7.916264     -5.093261      8.213151
  O      -7.078717     -4.251589      8.003896
  F      -8.368418     -5.296325      9.485488
  C      -9.686833     -4.727690      5.084786
  C      -9.467484     -4.175977      3.834747
  C      -8.199038     -4.192934      3.222637
  C      -8.090287     -3.509683      1.912814
  O      -9.034901     -2.962830      1.355351
  C      -3.406265     -4.854934      6.610734
  C      -3.986397     -5.682427      7.566063
  C      -4.019380     -5.322733      8.922987
  C      -4.741479     -6.125895      9.925699
  O      -4.435206     -6.132154     11.130963
  C      -5.931081     -6.902601      9.442524
  O      -6.487294     -6.865745      8.357269
  F      -6.471311     -7.666777     10.429568
  C      -3.313867     -4.163633      9.338626
  C      -2.716960     -3.338861      8.407316
  C      -2.798258     -3.620712      7.016314
  C      -2.312968     -2.710737      6.033519
  O      -2.620840     -2.764918      4.790263
  H      -0.028263     -2.887846      2.040468
  H      -0.601124      1.357495      1.643568
  H      -3.003900      1.095935      2.148275
  H      -4.904951     -0.225995      2.766602
  H      -6.549103     -5.909896      5.665512
  H     -10.671588     -4.694742      5.551945
  H     -10.280556     -3.697237      3.287199
  H      -7.089216     -3.507256      1.449064
  H      -4.460530     -6.609036      7.248173
  H      -3.283463     -3.931192     10.402972
  H      -2.210236     -2.425976      8.727503
  H      -1.642718     -1.894728      6.344551
  N      -5.343839     -3.340981      5.444092
  H      -6.293467     -3.133640      5.121155
  H      -4.993249     -2.483251      5.886097
  H      -5.456757     -4.015975      6.209842
  N      -4.808022     -3.733355      1.675710
  N      -5.089272     -3.593039      0.613202
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.954316491960
  N      -2.616116     -3.497020      2.319313
  C      -2.057154     -4.516744      1.430747
  C      -2.110775     -5.869463      2.117476
  N      -3.431911     -6.071853      2.773378
  C      -4.485370     -6.478687      1.805897
  C      -5.840794     -6.264450      2.486239
  N      -5.827477     -5.033916      3.306682
  Mo     -4.062688     -3.987817      3.759202
  N      -3.422192     -5.236551      5.235623
  C      -2.797866     -6.549423      5.045153
  C      -3.334558     -7.153672      3.781016
  H      -2.990532     -7.208841      5.901866
  H      -1.700459     -6.410919      4.987414
  H      -4.334679     -7.566062      3.958334
  H      -2.682098     -7.960341      3.406450
  H      -6.638016     -6.194629      1.723626
  H      -6.090507     -7.131448      3.129766
  H      -4.397905     -5.887316      0.896176
  H      -4.348163     -7.539333      1.539227
  H      -1.020196     -4.283137      1.160841
  H      -2.630052     -4.525121      0.483309
  H      -1.340672     -5.878739      2.900013
  H      -1.925274     -6.695568      1.410389
  C      -2.062183     -2.234966      2.265277
  C      -0.688417     -2.042232      2.042287
  C      -0.125327     -0.774177      1.885848
  C       1.323448     -0.688470      1.711922
  O       2.102487     -1.641672      1.628086
  C       1.947374      0.709140      1.621652
  O       2.502830      1.217053      0.699519
  F       1.864772      1.353535      2.841521
  C      -0.963508      0.381107      1.887474
  C      -2.300251      0.238127      2.146339
  C      -2.890247     -1.038424      2.412587
  C      -4.221034     -1.076579      2.842690
  O      -4.813835     -2.136778      3.335531
  C      -7.133973     -4.868462      3.873130
  C      -7.313673     -5.394926      5.167088
  C      -8.530171     -5.307020      5.847430
  C      -8.674587     -5.680194      7.287024
  O      -9.584272     -6.369021      7.717012
  C      -7.699069     -4.957326      8.228280
  O      -6.906202     -4.103059      7.924724
  F      -8.063414     -5.124144      9.533051
  C      -9.651676     -4.772645      5.189215
  C      -9.499021     -4.260677      3.910466
  C      -8.256645     -4.273919      3.242783
  C      -8.214136     -3.633065      1.907288
  O      -9.191287     -3.120741      1.373202
  C      -3.462162     -4.860489      6.590774
  C      -4.048138     -5.689410      7.542353
  C      -4.099358     -5.328343      8.900760
  C      -4.815493     -6.135143      9.904388
  O      -4.518597     -6.118910     11.112260
  C      -5.986586     -6.953689      9.428812
  O      -6.536780     -6.957562      8.341615
  F      -6.505200     -7.714104     10.430379
  C      -3.409488     -4.159066      9.319106
  C      -2.809237     -3.333231      8.391455
  C      -2.869036     -3.620641      6.999463
  C      -2.377550     -2.704998      6.029355
  O      -2.658076     -2.747765      4.779357
  H       0.002060     -2.887636      2.038369
  H      -0.542712      1.372641      1.707272
  H      -2.946691      1.118132      2.200659
  H      -4.843871     -0.175789      2.788942
  H      -6.463008     -5.871853      5.659491
  H     -10.614408     -4.736498      5.702672
  H     -10.344051     -3.812342      3.383289
  H      -7.236481     -3.631549      1.396566
  H      -4.511069     -6.620871      7.219354
  H      -3.392080     -3.920715     10.383721
  H      -2.314372     -2.412983      8.714731
  H      -1.722778     -1.881537      6.357263
  N      -5.399295     -3.306719      5.388929
  H      -6.337456     -3.087493      5.038021
  H      -5.037403     -2.450208      5.824050
  H      -5.544166     -3.967521      6.164684
  N      -4.833718     -3.682805      1.563684
  N      -5.088550     -3.517622      0.481077
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.968115010924
  N      -2.599256     -3.477004      2.320742
  C      -2.054051     -4.509522      1.445379
  C      -2.125383     -5.856479      2.129736
  N      -3.450414     -6.054486      2.772925
  C      -4.501446     -6.457252      1.801640
  C      -5.856575     -6.261089      2.476497
  N      -5.865807     -5.040972      3.301962
  Mo     -4.081946     -3.973369      3.744847
  N      -3.444492     -5.217542      5.247504
  C      -2.818497     -6.527220      5.051352
  C      -3.355391     -7.132509      3.787851
  H      -3.010823     -7.186649      5.908526
  H      -1.720490     -6.392085      4.993627
  H      -4.356291     -7.542069      3.962901
  H      -2.704866     -7.940296      3.412479
  H      -6.651613     -6.199772      1.710960
  H      -6.096080     -7.139321      3.108725
  H      -4.405039     -5.862195      0.890393
  H      -4.360882     -7.517078      1.532745
  H      -1.010763     -4.293016      1.183194
  H      -2.619004     -4.515014      0.493047
  H      -1.364981     -5.874110      2.921623
  H      -1.937920     -6.684285      1.425496
  C      -2.037339     -2.227594      2.266156
  C      -0.663115     -2.046823      2.025156
  C      -0.088564     -0.785609      1.870793
  C       1.356456     -0.713178      1.675481
  O       2.126568     -1.671016      1.572935
  C       1.999745      0.675647      1.581983
  O       2.548502      1.175352      0.652752
  F       1.950956      1.315079      2.806267
  C      -0.913802      0.379978      1.896108
  C      -2.246709      0.248334      2.170749
  C      -2.850676     -1.024516      2.432844
  C      -4.171610     -1.039157      2.875059
  O      -4.806836     -2.078523      3.358575
  C      -7.163419     -4.893963      3.875883
  C      -7.356233     -5.433423      5.163903
  C      -8.585045     -5.355717      5.825669
  C      -8.768179     -5.753593      7.252815
  O      -9.698309     -6.436914      7.643636
  C      -7.807284     -5.067899      8.236847
  O      -6.976579     -4.238283      7.975513
  F      -8.198107     -5.270673      9.526481
  C      -9.698274     -4.812839      5.158905
  C      -9.531696     -4.290440      3.888816
  C      -8.281786     -4.300573      3.238288
  C      -8.219653     -3.661279      1.905182
  O      -9.186494     -3.147616      1.355869
  C      -3.473760     -4.840050      6.601796
  C      -4.036127     -5.668550      7.568247
  C      -4.057626     -5.306825      8.928784
  C      -4.727942     -6.121611      9.953686
  O      -4.403849     -6.091019     11.153367
  C      -5.887210     -6.973845      9.509899
  O      -6.457938     -6.993704      8.436345
  F      -6.359673     -7.745584     10.524742
  C      -3.374453     -4.128133      9.330483
  C      -2.803138     -3.301340      8.389389
  C      -2.881983     -3.597136      7.000203
  C      -2.402003     -2.681692      6.032105
  O      -2.672732     -2.720762      4.783570
  H       0.014953     -2.901167      2.003518
  H      -0.485511      1.368493      1.720198
  H      -2.881879      1.134803      2.240488
  H      -4.769659     -0.120829      2.829694
  H      -6.508700     -5.913115      5.658746
  H     -10.667209     -4.783761      5.659591
  H     -10.369320     -3.838988      3.353297
  H      -7.236572     -3.664674      1.406834
  H      -4.495568     -6.605265      7.257192
  H      -3.336441     -3.886238     10.393172
  H      -2.309949     -2.376025      8.699047
  H      -1.753378     -1.853287      6.361431
  N      -5.429319     -3.253236      5.373753
  H      -6.354737     -3.019928      5.001354
  H      -5.047109     -2.399491      5.793073
  H      -5.601343     -3.894209      6.160635
  N      -4.871022     -3.617252      1.478408
  N      -5.092528     -3.434315      0.402549
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.978058698964
  N      -2.583282     -3.459834      2.329764
  C      -2.047311     -4.497340      1.457845
  C      -2.128484     -5.841686      2.135978
  N      -3.456904     -6.035630      2.767326
  C      -4.502876     -6.433148      1.791109
  C      -5.855450     -6.258781      2.462169
  N      -5.877767     -5.051783      3.294486
  Mo     -4.091426     -3.964850      3.735502
  N      -3.462994     -5.205688      5.254330
  C      -2.832021     -6.510244      5.051955
  C      -3.365017     -7.112724      3.785870
  H      -3.026995     -7.174142      5.905243
  H      -1.733493     -6.376930      5.000364
  H      -4.367100     -7.520268      3.956978
  H      -2.716331     -7.920618      3.408463
  H      -6.650737     -6.204569      1.695991
  H      -6.085604     -7.148608      3.082174
  H      -4.400781     -5.831861      0.884102
  H      -4.356464     -7.490691      1.514704
  H      -1.000601     -4.293415      1.198537
  H      -2.607205     -4.497354      0.503082
  H      -1.376108     -5.870500      2.935165
  H      -1.937119     -6.667451      1.430413
  C      -2.013925     -2.218699      2.270676
  C      -0.641029     -2.045304      2.004274
  C      -0.059925     -0.789277      1.847430
  C       1.381047     -0.726130      1.623437
  O       2.142285     -1.687769      1.500849
  C       2.035728      0.656901      1.519878
  O       2.570704      1.151143      0.580202
  F       2.024137      1.292406      2.746593
  C      -0.873920      0.383995      1.898559
  C      -2.201682      0.259890      2.194068
  C      -2.813237     -1.010707      2.455632
  C      -4.126179     -1.011626      2.910415
  O      -4.788613     -2.034516      3.385029
  C      -7.162228     -4.931825      3.894389
  C      -7.335553     -5.457251      5.193579
  C      -8.561806     -5.379798      5.863578
  C      -8.747949     -5.753238      7.298166
  O      -9.683563     -6.426516      7.694921
  C      -7.801609     -5.050116      8.282531
  O      -6.961386     -4.230523      8.020260
  F      -8.218392     -5.220391      9.566631
  C      -9.685128     -4.856836      5.196904
  C      -9.537697     -4.352053      3.918917
  C      -8.293830     -4.360570      3.259652
  C      -8.238771     -3.751106      1.914655
  O      -9.206475     -3.252492      1.353641
  C      -3.497719     -4.833237      6.605178
  C      -4.063228     -5.664614      7.565445
  C      -4.095268     -5.307332      8.924666
  C      -4.767111     -6.133111      9.936747
  O      -4.470286     -6.098487     11.142382
  C      -5.896847     -7.008282      9.460134
  O      -6.431274     -7.036776      8.369903
  F      -6.374284     -7.801001     10.456514
  C      -3.423484     -4.125477      9.337109
  C      -2.848862     -3.294907      8.402474
  C      -2.914178     -3.590871      7.012327
  C      -2.426176     -2.673804      6.053291
  O      -2.679559     -2.706089      4.804236
  H       0.028201     -2.905134      1.962832
  H      -0.440771      1.369976      1.723520
  H      -2.828817      1.150135      2.279268
  H      -4.706035     -0.080303      2.873115
  H      -6.475481     -5.914922      5.686949
  H     -10.648725     -4.828121      5.706815
  H     -10.383696     -3.916097      3.384462
  H      -7.254405     -3.766599      1.414585
  H      -4.520235     -6.600446      7.248806
  H      -3.397378     -3.885386     10.400057
  H      -2.363712     -2.367131      8.715971
  H      -1.788149     -1.841190      6.395358
  N      -5.445805     -3.228268      5.370144
  H      -6.358831     -2.979562      4.981413
  H      -5.045252     -2.379857      5.780514
  H      -5.638248     -3.859188      6.159461
  N      -4.896244     -3.534957      1.402813
  N      -5.080295     -3.325746      0.329508
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.986634920091
  N      -2.580740     -3.449389      2.346149
  C      -2.046336     -4.491276      1.479014
  C      -2.136994     -5.832024      2.154977
  N      -3.472303     -6.018369      2.768671
  C      -4.505152     -6.410180      1.778602
  C      -5.860823     -6.252271      2.433193
  N      -5.892664     -5.056859      3.271643
  Mo     -4.114884     -3.958369      3.726420
  N      -3.503054     -5.188150      5.266985
  C      -2.865318     -6.488112      5.062186
  C      -3.389939     -7.092056      3.793715
  H      -3.064623     -7.155293      5.912228
  H      -1.766226     -6.355875      5.019756
  H      -4.393874     -7.497341      3.958846
  H      -2.741527     -7.901258      3.419324
  H      -6.649761     -6.201434      1.659427
  H      -6.093291     -7.151532      3.039479
  H      -4.389236     -5.802043      0.877953
  H      -4.351636     -7.465463      1.494710
  H      -0.996370     -4.298354      1.224806
  H      -2.597834     -4.488260      0.519877
  H      -1.395650     -5.870094      2.964056
  H      -1.937724     -6.657209      1.450583
  C      -2.002430     -2.214429      2.279996
  C      -0.629944     -2.048849      1.993580
  C      -0.041992     -0.798397      1.832437
  C       1.396445     -0.745870      1.585465
  O       2.147624     -1.712684      1.449842
  C       2.061576      0.631545      1.469793
  O       2.584903      1.119257      0.520143
  F       2.080130      1.266995      2.695660
  C      -0.843712      0.382925      1.901444
  C      -2.167776      0.267417      2.212428
  C      -2.786948     -1.000043      2.474615
  C      -4.096029     -0.989436      2.935354
  O      -4.779542     -1.997462      3.400224
  C      -7.169376     -4.948997      3.883372
  C      -7.335862     -5.468840      5.183743
  C      -8.561261     -5.389876      5.852779
  C      -8.743420     -5.759189      7.287156
  O      -9.678237     -6.431651      7.691534
  C      -7.784290     -5.067098      8.260839
  O      -6.923438     -4.268177      7.997838
  F      -8.155480     -5.277255      9.551165
  C      -9.687682     -4.871397      5.187402
  C      -9.547552     -4.373449      3.905744
  C      -8.304396     -4.385743      3.245915
  C      -8.237220     -3.797119      1.894436
  O      -9.194750     -3.300118      1.314830
  C      -3.537136     -4.819798      6.617289
  C      -4.088634     -5.659941      7.581495
  C      -4.102664     -5.313141      8.944058
  C      -4.731533     -6.153046      9.976192
  O      -4.401603     -6.102915     11.171799
  C      -5.854646     -7.063794      9.546593
  O      -6.434491     -7.113618      8.481766
  F      -6.272457     -7.858913     10.568391
  C      -3.439043     -4.125981      9.354903
  C      -2.883329     -3.285611      8.419009
  C      -2.955744     -3.578523      7.029359
  C      -2.464243     -2.659185      6.075107
  O      -2.701765     -2.689894      4.826818
  H       0.031635     -2.913361      1.938406
  H      -0.404053      1.365608      1.725547
  H      -2.787838      1.161440      2.307275
  H      -4.659926     -0.046940      2.900718
  H      -6.471951     -5.918013      5.677012
  H     -10.648493     -4.841439      5.702285
  H     -10.395453     -3.941703      3.370997
  H      -7.245142     -3.830247      1.405417
  H      -4.538814     -6.598413      7.265504
  H      -3.401385     -3.892695     10.418840
  H      -2.400387     -2.356243      8.730719
  H      -1.832204     -1.824534      6.426696
  N      -5.486880     -3.209391      5.358056
  H      -6.385821     -2.947320      4.947325
  H      -5.072022     -2.365468      5.761443
  H      -5.701621     -3.831920      6.147594
  N      -4.923449     -3.449422      1.316299
  N      -5.055508     -3.213734      0.239166
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6721.994495148297
  N      -2.584057     -3.445172      2.368619
  C      -2.050602     -4.484178      1.496048
  C      -2.137375     -5.823369      2.170353
  N      -3.475111     -6.003029      2.776114
  C      -4.496584     -6.384854      1.772643
  C      -5.854377     -6.242096      2.415016
  N      -5.883516     -5.058994      3.264690
  Mo     -4.124827     -3.959340      3.732857
  N      -3.523205     -5.175661      5.284840
  C      -2.877138     -6.470805      5.074224
  C      -3.397741     -7.075407      3.804845
  H      -3.076359     -7.143433      5.920143
  H      -1.778081     -6.337222      5.037298
  H      -4.402416     -7.479577      3.968529
  H      -2.750597     -7.885364      3.430532
  H      -6.639235     -6.187319      1.636811
  H      -6.093352     -7.150142      3.005907
  H      -4.371453     -5.761717      0.882314
  H      -4.335657     -7.435291      1.473105
  H      -1.001823     -4.295043      1.235831
  H      -2.603918     -4.478057      0.538346
  H      -1.399330     -5.869286      2.981898
  H      -1.933930     -6.646176      1.464138
  C      -2.000112     -2.212367      2.288592
  C      -0.631825     -2.052253      1.971213
  C      -0.041143     -0.806048      1.799184
  C       1.392949     -0.763040      1.517750
  O       2.132739     -1.735148      1.365764
  C       2.062901      0.610315      1.382098
  O       2.564336      1.092910      0.417880
  F       2.118966      1.247121      2.604988
  C      -0.830967      0.381830      1.889676
  C      -2.149012      0.272871      2.226151
  C      -2.769519     -0.991994      2.494931
  C      -4.074387     -0.976442      2.968870
  O      -4.761110     -1.977453      3.429288
  C      -7.154280     -4.964071      3.894422
  C      -7.318447     -5.479808      5.194558
  C      -8.547756     -5.399922      5.857536
  C      -8.739058     -5.768063      7.290550
  O      -9.683620     -6.432823      7.691206
  C      -7.790201     -5.078566      8.266790
  O      -6.920839     -4.284511      8.011896
  F      -8.180199     -5.270859      9.553041
  C      -9.673132     -4.884666      5.188318
  C      -9.534294     -4.389354      3.905199
  C      -8.289153     -4.404840      3.251148
  C      -8.201418     -3.832463      1.896038
  O      -9.144082     -3.333166      1.294643
  C      -3.556936     -4.814057      6.635158
  C      -4.108218     -5.660903      7.595662
  C      -4.125526     -5.320991      8.958183
  C      -4.753572     -6.167410      9.987483
  O      -4.440407     -6.104759     11.186119
  C      -5.853937     -7.102313      9.548362
  O      -6.412434     -7.175906      8.474782
  F      -6.262443     -7.907010     10.567608
  C      -3.470169     -4.132771      9.378553
  C      -2.913454     -3.286447      8.448411
  C      -2.978658     -3.575372      7.058231
  C      -2.475605     -2.654624      6.107797
  O      -2.700378     -2.684773      4.860455
  H       0.024839     -2.918771      1.898849
  H      -0.387366      1.361341      1.707688
  H      -2.763724      1.168950      2.333544
  H      -4.628729     -0.027022      2.940410
  H      -6.454503     -5.923287      5.691515
  H     -10.633503     -4.854655      5.703828
  H     -10.381735     -3.959523      3.368332
  H      -7.198869     -3.882006      1.426680
  H      -4.560184     -6.596891      7.274649
  H      -3.440359     -3.904496     10.443587
  H      -2.434924     -2.356342      8.764061
  H      -1.848383     -1.819932      6.470504
  N      -5.506424     -3.209994      5.368367
  H      -6.394632     -2.935219      4.942728
  H      -5.078772     -2.370672      5.766124
  H      -5.735521     -3.829379      6.155754
  N      -4.946073     -3.364651      1.244526
  N      -5.019274     -3.103077      0.167635
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.001653241792
  N      -2.593954     -3.448479      2.394225
  C      -2.056939     -4.482374      1.514465
  C      -2.132989     -5.819949      2.190663
  N      -3.472671     -5.994164      2.791171
  C      -4.480717     -6.367253      1.772587
  C      -5.842619     -6.231426      2.401282
  N      -5.863164     -5.055964      3.261672
  Mo     -4.132486     -3.966394      3.747046
  N      -3.542012     -5.166191      5.306571
  C      -2.887071     -6.457812      5.093364
  C      -3.402470     -7.064643      3.823544
  H      -3.086740     -7.134772      5.935977
  H      -1.788253     -6.321611      5.062518
  H      -4.408736     -7.466654      3.984758
  H      -2.756358     -7.876763      3.452364
  H      -6.621894     -6.167891      1.618077
  H      -6.094578     -7.143763      2.979689
  H      -4.347172     -5.728553      0.893831
  H      -4.311808     -7.412079      1.457586
  H      -1.011766     -4.291011      1.244802
  H      -2.615324     -4.476945      0.560097
  H      -1.395349     -5.868164      3.002227
  H      -1.925867     -6.641697      1.484070
  C      -2.008173     -2.214372      2.297253
  C      -0.645705     -2.057340      1.950194
  C      -0.055211     -0.813666      1.764230
  C       1.374048     -0.778843      1.449583
  O       2.103894     -1.755846      1.285144
  C       2.044648      0.591719      1.290998
  O       2.522615      1.068598      0.311809
  F       2.135170      1.232518      2.508812
  C      -0.835267      0.378828      1.871360
  C      -2.147268      0.274059      2.232878
  C      -2.764995     -0.988699      2.510985
  C      -4.066872     -0.972244      2.997396
  O      -4.744738     -1.973827      3.457575
  C      -7.133009     -4.967224      3.902476
  C      -7.300494     -5.479361      5.200157
  C      -8.535490     -5.395562      5.854584
  C      -8.735492     -5.763261      7.286637
  O      -9.687285     -6.424850      7.682422
  C      -7.789892     -5.084082      8.265096
  O      -6.902718     -4.305273      8.017873
  F      -8.167185     -5.295238      9.552435
  C      -9.656049     -4.879798      5.178138
  C      -9.511639     -4.385174      3.894279
  C      -8.262253     -4.406039      3.249844
  C      -8.149013     -3.843146      1.893693
  O      -9.074705     -3.337352      1.271696
  C      -3.575901     -4.808400      6.657182
  C      -4.127740     -5.662760      7.611367
  C      -4.149671     -5.331326      8.973959
  C      -4.777252     -6.188670      9.995800
  O      -4.481819     -6.120291     11.198129
  C      -5.853448     -7.144333      9.539475
  O      -6.395030     -7.228203      8.458996
  F      -6.261870     -7.955617     10.554878
  C      -3.502211     -4.143204      9.405719
  C      -2.942256     -3.290264      8.482225
  C      -2.998938     -3.573540      7.091399
  C      -2.478723     -2.652736      6.144244
  O      -2.690610     -2.683993      4.897353
  H       0.009732     -2.923197      1.864077
  H      -0.389883      1.355798      1.680692
  H      -2.759116      1.170864      2.350359
  H      -4.617687     -0.020006      2.974350
  H      -6.440123     -5.921086      5.704620
  H     -10.617740     -4.847148      5.691114
  H     -10.355607     -3.953012      3.353821
  H      -7.135554     -3.906706      1.447080
  H      -4.580672     -6.596427      7.283858
  H      -3.480707     -3.921574     10.472287
  H      -2.466619     -2.360582      8.803624
  H      -1.853615     -1.820777      6.518954
  N      -5.521724     -3.216569      5.384892
  H      -6.400835     -2.930121      4.948281
  H      -5.083373     -2.380692      5.777423
  H      -5.762357     -3.833096      6.170678
  N      -4.966920     -3.286357      1.172704
  N      -4.970932     -3.003247      0.102744
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.007864391011
  N      -2.607563     -3.456488      2.419036
  C      -2.066987     -4.484490      1.530747
  C      -2.126628     -5.820379      2.210584
  N      -3.466069     -5.990929      2.810448
  C      -4.462720     -6.353858      1.778100
  C      -5.827888     -6.215707      2.394939
  N      -5.834175     -5.045307      3.266642
  Mo     -4.135012     -3.977749      3.769157
  N      -3.551399     -5.162595      5.329762
  C      -2.888825     -6.451736      5.113859
  C      -3.402240     -7.060369      3.844487
  H      -3.086933     -7.132135      5.954241
  H      -1.790578     -6.312051      5.085808
  H      -4.410270     -7.459141      4.004293
  H      -2.758166     -7.875401      3.476273
  H      -6.600980     -6.136511      1.607744
  H      -6.098079     -7.128089      2.963517
  H      -4.322937     -5.698766      0.911756
  H      -4.288664     -7.392553      1.447091
  H      -1.027629     -4.286511      1.247735
  H      -2.634838     -4.482880      0.582498
  H      -1.385623     -5.866688      3.019032
  H      -1.918691     -6.641947      1.504038
  C      -2.023544     -2.219210      2.304219
  C      -0.668396     -2.062714      1.928817
  C      -0.080596     -0.819890      1.727890
  C       1.342695     -0.791065      1.381630
  O       2.065013     -1.771532      1.206924
  C       2.010709      0.577746      1.199954
  O       2.463464      1.049747      0.206537
  F       2.131313      1.224048      2.411693
  C      -0.853542      0.374959      1.849094
  C      -2.158893      0.271623      2.235605
  C      -2.770550     -0.990030      2.524432
  C      -4.068006     -0.976099      3.024710
  O      -4.727866     -1.984149      3.489566
  C      -7.108598     -4.958215      3.908175
  C      -7.289410     -5.472750      5.199165
  C      -8.535686     -5.391910      5.835420
  C      -8.754011     -5.769919      7.262059
  O      -9.713284     -6.435186      7.639220
  C      -7.828140     -5.095200      8.255040
  O      -6.943537     -4.306802      8.025563
  F      -8.222401     -5.312658      9.536853
  C      -9.646354     -4.874603      5.144690
  C      -9.484966     -4.372312      3.864868
  C      -8.226283     -4.392258      3.239903
  C      -8.082301     -3.828199      1.887126
  O      -8.990281     -3.315325      1.245565
  C      -3.580896     -4.807584      6.682306
  C      -4.132815     -5.668202      7.630826
  C      -4.154944     -5.345561      8.995044
  C      -4.783623     -6.209323     10.012983
  O      -4.496282     -6.137268     11.216584
  C      -5.852139     -7.173922      9.552729
  O      -6.390481     -7.265612      8.472134
  F      -6.251948     -7.990509     10.568545
  C      -3.508348     -4.160585      9.434777
  C      -2.945908     -3.302723      8.516100
  C      -3.000323     -3.578403      7.124870
  C      -2.463029     -2.658233      6.180904
  O      -2.665344     -2.689252      4.935048
  H      -0.011139     -2.925525      1.830731
  H      -0.409084      1.350361      1.648947
  H      -2.769517      1.167898      2.362813
  H      -4.620919     -0.024942      3.009081
  H      -6.437725     -5.916625      5.716134
  H     -10.614332     -4.844672      5.645859
  H     -10.321654     -3.936343      3.316342
  H      -7.057023     -3.896532      1.467169
  H      -4.589588     -6.597336      7.297286
  H      -3.490176     -3.945185     10.502620
  H      -2.468736     -2.375605      8.842669
  H      -1.834527     -1.833168      6.566660
  N      -5.525004     -3.223174      5.411372
  H      -6.397674     -2.924741      4.969772
  H      -5.076071     -2.390523      5.798305
  H      -5.774510     -3.835462      6.197488
  N      -4.989982     -3.213459      1.106619
  N      -4.923134     -2.910914      0.043192
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.012984127641
  N      -2.616924     -3.469019      2.438619
  C      -2.070632     -4.494872      1.547830
  C      -2.115247     -5.827245      2.235648
  N      -3.455856     -5.995791      2.832910
  C      -4.441596     -6.350800      1.786379
  C      -5.811713     -6.201685      2.388723
  N      -5.805669     -5.031818      3.268356
  Mo     -4.136072     -3.991823      3.789600
  N      -3.562843     -5.163742      5.352024
  C      -2.893252     -6.451771      5.139146
  C      -3.402161     -7.063214      3.869133
  H      -3.092483     -7.133310      5.978419
  H      -1.795507     -6.308499      5.115665
  H      -4.413231     -7.456807      4.024442
  H      -2.759912     -7.882890      3.507766
  H      -6.575837     -6.104972      1.595815
  H      -6.103055     -7.109301      2.952681
  H      -4.294954     -5.682539      0.930974
  H      -4.264350     -7.384488      1.443536
  H      -1.036782     -4.288709      1.253849
  H      -2.646284     -4.502227      0.604756
  H      -1.372297     -5.865573      3.042680
  H      -1.905605     -6.651558      1.532811
  C      -2.038219     -2.227840      2.306841
  C      -0.689497     -2.069042      1.911282
  C      -0.106832     -0.825425      1.695258
  C       1.311042     -0.798804      1.326289
  O       2.031466     -1.780359      1.148352
  C       1.973215      0.569535      1.121707
  O       2.405301      1.034581      0.115968
  F       2.115827      1.224706      2.326382
  C      -0.878128      0.369107      1.822213
  C      -2.178127      0.264145      2.226991
  C      -2.781812     -0.997731      2.527288
  C      -4.075495     -0.988601      3.036034
  O      -4.714758     -2.005608      3.510447
  C      -7.085931     -4.941624      3.906446
  C      -7.274700     -5.464213      5.190218
  C      -8.524232     -5.378380      5.821652
  C      -8.748539     -5.771222      7.243531
  O      -9.721423     -6.424765      7.609599
  C      -7.805822     -5.135462      8.244275
  O      -6.891026     -4.378943      8.024315
  F      -8.186106     -5.382717      9.525849
  C      -9.626337     -4.845581      5.129192
  C      -9.454574     -4.334785      3.853223
  C      -8.193090     -4.361257      3.234178
  C      -8.034414     -3.787678      1.886233
  O      -8.932659     -3.260149      1.243094
  C      -3.595073     -4.806148      6.706295
  C      -4.151940     -5.669266      7.648850
  C      -4.185355     -5.348759      9.013708
  C      -4.818666     -6.218153     10.023895
  O      -4.559555     -6.131862     11.232957
  C      -5.849766     -7.216081      9.545947
  O      -6.352993     -7.339671      8.452390
  F      -6.247827     -8.035829     10.560770
  C      -3.547398     -4.161822      9.459092
  C      -2.975017     -3.304358      8.545065
  C      -3.014512     -3.579822      7.153948
  C      -2.452263     -2.664527      6.215363
  O      -2.636850     -2.696524      4.968691
  H      -0.026934     -2.927022      1.807853
  H      -0.437520      1.344358      1.612562
  H      -2.790329      1.158834      2.358737
  H      -4.635793     -0.042176      3.025479
  H      -6.430527     -5.918414      5.710880
  H     -10.596286     -4.810957      5.626502
  H     -10.285374     -3.886110      3.305905
  H      -7.005715     -3.861620      1.475103
  H      -4.608549     -6.596691      7.309970
  H      -3.540835     -3.945836     10.527062
  H      -2.500346     -2.377497      8.876595
  H      -1.821205     -1.846965      6.614284
  N      -5.527507     -3.222246      5.430840
  H      -6.394053     -2.911733      4.985298
  H      -5.069200     -2.392154      5.812437
  H      -5.788194     -3.826144      6.219718
  N      -5.003888     -3.153572      1.034007
  N      -4.866617     -2.837774     -0.016404
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.017133255131
  N      -2.620790     -3.476174      2.454973
  C      -2.075091     -4.499880      1.559460
  C      -2.104923     -5.830295      2.251813
  N      -3.444033     -5.999430      2.851737
  C      -4.426049     -6.341336      1.796356
  C      -5.797468     -6.179186      2.389721
  N      -5.779232     -5.012025      3.279224
  Mo     -4.128006     -4.005018      3.817138
  N      -3.556859     -5.175470      5.373866
  C      -2.885000     -6.462670      5.155691
  C      -3.397517     -7.069765      3.884318
  H      -3.081832     -7.147864      5.992606
  H      -1.787734     -6.317514      5.130235
  H      -4.411783     -7.456363      4.037868
  H      -2.760689     -7.893862      3.523129
  H      -6.553193     -6.060161      1.592985
  H      -6.109338     -7.081827      2.948891
  H      -4.275819     -5.658282      0.953178
  H      -4.250414     -7.369596      1.438934
  H      -1.047253     -4.285904      1.252115
  H      -2.661840     -4.514086      0.623822
  H      -1.357457     -5.862143      3.054905
  H      -1.897580     -6.655961      1.549975
  C      -2.048593     -2.232294      2.309992
  C      -0.707778     -2.069366      1.891576
  C      -0.131769     -0.823968      1.663092
  C       1.278273     -0.796048      1.267773
  O       1.998678     -1.776372      1.081111
  C       1.932789      0.572770      1.043049
  O       2.339920      1.034668      0.025762
  F       2.099870      1.233595      2.241903
  C      -0.902964      0.368812      1.802156
  C      -2.195565      0.260085      2.228797
  C      -2.790252     -1.003774      2.538624
  C      -4.076326     -1.001801      3.061211
  O      -4.694382     -2.028405      3.547292
  C      -7.070774     -4.920966      3.903214
  C      -7.274499     -5.444941      5.183337
  C      -8.537831     -5.377427      5.792412
  C      -8.784523     -5.780530      7.207470
  O      -9.752323     -6.457288      7.545883
  C      -7.888920     -5.119282      8.233267
  O      -7.003459     -4.322094      8.039406
  F      -8.295102     -5.383736      9.503884
  C      -9.633226     -4.859092      5.078926
  C      -9.442854     -4.339757      3.809537
  C      -8.170307     -4.349013      3.212740
  C      -7.999469     -3.771625      1.867496
  O      -8.895686     -3.253622      1.213948
  C      -3.580594     -4.819770      6.731639
  C      -4.140016     -5.683353      7.670942
  C      -4.168076     -5.369046      9.038684
  C      -4.809510     -6.234009     10.047281
  O      -4.553219     -6.146611     11.256755
  C      -5.854946     -7.220612      9.573079
  O      -6.375730     -7.330704      8.487094
  F      -6.265767     -8.024996     10.595419
  C      -3.519516     -4.189488      9.486179
  C      -2.943734     -3.332669      8.573662
  C      -2.988698     -3.600826      7.181851
  C      -2.410023     -2.687468      6.249476
  O      -2.585892     -2.712269      5.003305
  H      -0.040552     -2.922344      1.778037
  H      -0.468442      1.345244      1.585388
  H      -2.808623      1.152664      2.370444
  H      -4.646041     -0.061658      3.062853
  H      -6.436191     -5.891681      5.719663
  H     -10.613101     -4.838425      5.557206
  H     -10.269247     -3.898893      3.249404
  H      -6.964720     -3.831663      1.470135
  H      -4.607878     -6.603287      7.328049
  H      -3.510388     -3.975766     10.554612
  H      -2.461308     -2.410986      8.908705
  H      -1.769069     -1.882560      6.659767
  N      -5.510286     -3.221348      5.468569
  H      -6.372866     -2.895711      5.026149
  H      -5.039846     -2.396299      5.846392
  H      -5.779303     -3.818589      6.260683
  N      -5.020179     -3.083966      0.974052
  N      -4.822480     -2.753937     -0.059857
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.020758188201
  N      -2.617979     -3.485081      2.463443
  C      -2.068058     -4.513785      1.575591
  C      -2.091202     -5.838429      2.279534
  N      -3.432678     -6.007799      2.874587
  C      -4.410143     -6.340462      1.809499
  C      -5.786185     -6.162557      2.386891
  N      -5.763991     -4.993891      3.280061
  Mo     -4.122395     -4.016740      3.837262
  N      -3.560421     -5.186220      5.395604
  C      -2.887415     -6.473712      5.180191
  C      -3.399087     -7.078489      3.906258
  H      -3.086307     -7.159504      6.016314
  H      -1.790392     -6.327567      5.156077
  H      -4.417993     -7.455320      4.054763
  H      -2.767806     -7.909241      3.550191
  H      -6.528934     -6.025894      1.581886
  H      -6.118382     -7.057475      2.945506
  H      -4.252679     -5.648087      0.975231
  H      -4.237015     -7.365963      1.444641
  H      -1.043030     -4.294892      1.262901
  H      -2.658060     -4.540326      0.642724
  H      -1.346066     -5.857937      3.085161
  H      -1.880804     -6.669610      1.585173
  C      -2.053575     -2.239860      2.305434
  C      -0.717569     -2.071923      1.874606
  C      -0.149824     -0.824655      1.633012
  C       1.254575     -0.791969      1.222342
  O       1.980312     -1.768862      1.036549
  C       1.899472      0.577965      0.977032
  O       2.288171      1.033482     -0.050096
  F       2.082208      1.249042      2.168487
  C      -0.926139      0.364686      1.773317
  C      -2.213713      0.251346      2.212808
  C      -2.799320     -1.014830      2.533688
  C      -4.079720     -1.020715      3.063774
  O      -4.679223     -2.053507      3.565921
  C      -7.063888     -4.896460      3.891113
  C      -7.275406     -5.434345      5.164413
  C      -8.539819     -5.369344      5.771092
  C      -8.792615     -5.794548      7.178023
  O      -9.773287     -6.459007      7.503462
  C      -7.875662     -5.179631      8.215007
  O      -6.965286     -4.408511      8.034304
  F      -8.282251     -5.465739      9.480484
  C      -9.629668     -4.836029      5.059689
  C      -9.430927     -4.304109      3.797360
  C      -8.156783     -4.312739      3.202447
  C      -7.987593     -3.718104      1.864318
  O      -8.886256     -3.189660      1.222199
  C      -3.586381     -4.826231      6.754402
  C      -4.152576     -5.686580      7.691625
  C      -4.190186     -5.369052      9.059935
  C      -4.837697     -6.228961     10.068123
  O      -4.607381     -6.118071     11.281030
  C      -5.849679     -7.251048      9.592137
  O      -6.331290     -7.409777      8.494685
  F      -6.244844     -8.058495     10.618280
  C      -3.545240     -4.187156      9.506003
  C      -2.958681     -3.336433      8.594838
  C      -2.991039     -3.608939      7.203437
  C      -2.387905     -2.702436      6.278844
  O      -2.541812     -2.724276      5.030900
  H      -0.044185     -2.919998      1.760269
  H      -0.499031      1.342780      1.549081
  H      -2.829747      1.141494      2.356972
  H      -4.661738     -0.088868      3.072636
  H      -6.441659     -5.891839      5.698794
  H     -10.611878     -4.815605      5.533269
  H     -10.253036     -3.851743      3.240006
  H      -6.955122     -3.771872      1.461002
  H      -4.621484     -6.604994      7.346713
  H      -3.544879     -3.966864     10.573217
  H      -2.476332     -2.415305      8.931894
  H      -1.741164     -1.908400      6.702653
  N      -5.502148     -3.212436      5.492012
  H      -6.358908     -2.872553      5.048800
  H      -5.021188     -2.392412      5.867733
  H      -5.783523     -3.799808      6.287782
  N      -5.019356     -3.027100      0.897919
  N      -4.762320     -2.687325     -0.122851
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.023718967126
  N      -2.608920     -3.489312      2.468223
  C      -2.053251     -4.524083      1.591171
  C      -2.075270     -5.843427      2.305055
  N      -3.419922     -6.014714      2.892755
  C      -4.396144     -6.337139      1.820920
  C      -5.776629     -6.148562      2.384665
  N      -5.756204     -4.978152      3.279135
  Mo     -4.111681     -4.028123      3.857183
  N      -3.557353     -5.204837      5.414917
  C      -2.885952     -6.492490      5.197785
  C      -3.398870     -7.089182      3.919739
  H      -3.086566     -7.181319      6.031121
  H      -1.788965     -6.346742      5.173346
  H      -4.422692     -7.454904      4.063620
  H      -2.775155     -7.926112      3.564386
  H      -6.507234     -5.999405      1.571255
  H      -6.123284     -7.037560      2.943437
  H      -4.232628     -5.637563      0.993780
  H      -4.226848     -7.360821      1.449925
  H      -1.028660     -4.303033      1.278416
  H      -2.641780     -4.561276      0.657960
  H      -1.336322     -5.851312      3.116479
  H      -1.858608     -6.679464      1.618387
  C      -2.053293     -2.243181      2.300251
  C      -0.721754     -2.067623      1.857875
  C      -0.165564     -0.817506      1.604619
  C       1.233222     -0.775061      1.178941
  O       1.967118     -1.746061      0.993239
  C       1.864340      0.597811      0.914404
  O       2.234087      1.048731     -0.121766
  F       2.064341      1.276886      2.098919
  C      -0.950184      0.366460      1.747201
  C      -2.232439      0.246121      2.199218
  C      -2.806349     -1.023675      2.530518
  C      -4.080638     -1.040318      3.070608
  O      -4.661847     -2.077762      3.589324
  C      -7.062475     -4.874249      3.878997
  C      -7.277109     -5.413335      5.152975
  C      -8.541958     -5.352579      5.758338
  C      -8.800959     -5.785180      7.161668
  O      -9.787493     -6.444878      7.479042
  C      -7.884202     -5.183916      8.208728
  O      -6.964100     -4.421731      8.040185
  F      -8.290140     -5.492039      9.468788
  C      -9.631192     -4.820485      5.043889
  C      -9.429287     -4.287576      3.783377
  C      -8.154097     -4.292642      3.188902
  C      -7.993395     -3.696071      1.850847
  O      -8.900093     -3.172971      1.214510
  C      -3.583942     -4.843663      6.774120
  C      -4.158389     -5.700664      7.708609
  C      -4.202354     -5.382554      9.077042
  C      -4.859001     -6.237132     10.082162
  O      -4.653708     -6.110298     11.298257
  C      -5.848302     -7.278774      9.599473
  O      -6.319029     -7.446083      8.499032
  F      -6.270890     -8.061937     10.633237
  C      -3.556674     -4.201227      9.524054
  C      -2.959702     -3.355216      8.615307
  C      -2.982917     -3.629144      7.223494
  C      -2.358603     -2.726774      6.307899
  O      -2.491319     -2.741346      5.057821
  H      -0.042370     -2.910787      1.742133
  H      -0.532503      1.347265      1.516619
  H      -2.852707      1.132785      2.346943
  H      -4.676128     -0.117520      3.088948
  H      -6.442546     -5.869268      5.687467
  H     -10.615516     -4.802452      5.513269
  H     -10.250458     -3.835888      3.223970
  H      -6.965083     -3.745186      1.436958
  H      -4.631607     -6.616126      7.360696
  H      -3.562917     -3.976906     10.590475
  H      -2.475356     -2.436160      8.955457
  H      -1.706795     -1.944102      6.746222
  N      -5.486890     -3.214676      5.522932
  H      -6.338295     -2.859674      5.081375
  H      -4.995531     -2.402281      5.902161
  H      -5.778466     -3.798020      6.318233
  N      -5.005162     -2.969155      0.820739
  N      -4.695660     -2.621983     -0.179943
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.026106479398
  N      -2.599444     -3.492448      2.472346
  C      -2.036598     -4.535048      1.609857
  C      -2.062465     -5.848120      2.334438
  N      -3.410637     -6.018594      2.912824
  C      -4.385731     -6.329996      1.835592
  C      -5.770233     -6.133393      2.386327
  N      -5.753691     -4.961715      3.279916
  Mo     -4.099213     -4.035984      3.878964
  N      -3.551785     -5.221470      5.436107
  C      -2.885912     -6.510669      5.216502
  C      -3.402121     -7.097357      3.934655
  H      -3.089040     -7.202173      6.047049
  H      -1.788663     -6.368114      5.190899
  H      -4.430837     -7.450523      4.075722
  H      -2.787941     -7.940675      3.577761
  H      -6.489230     -5.977217      1.564075
  H      -6.127885     -7.018117      2.944758
  H      -4.214630     -5.626680      1.013059
  H      -4.222131     -7.353352      1.461099
  H      -1.010147     -4.316130      1.301462
  H      -2.619344     -4.581853      0.673546
  H      -1.332570     -5.845767      3.153945
  H      -1.837596     -6.689267      1.656662
  C      -2.051725     -2.246148      2.293301
  C      -0.724676     -2.063402      1.838377
  C      -0.181813     -0.810900      1.571193
  C       1.211546     -0.757336      1.129833
  O       1.953956     -1.721764      0.945818
  C       1.826037      0.618955      0.844724
  O       2.171659      1.067110     -0.201003
  F       2.038023      1.309276      2.020448
  C      -0.974996      0.367345      1.714191
  C      -2.251592      0.240773      2.179597
  C      -2.811984     -1.031733      2.524329
  C      -4.079720     -1.058700      3.077492
  O      -4.642413     -2.098258      3.612839
  C      -7.063362     -4.849999      3.869543
  C      -7.286994     -5.397610      5.139492
  C      -8.554714     -5.344435      5.736876
  C      -8.825943     -5.795063      7.131567
  O      -9.814822     -6.459315      7.432599
  C      -7.918477     -5.210536      8.196333
  O      -7.003749     -4.436603      8.051808
  F      -8.333114     -5.545249      9.445972
  C      -9.640060     -4.808251      5.018035
  C      -9.428971     -4.264252      3.764428
  C      -8.149560     -4.263248      3.177241
  C      -7.984577     -3.654437      1.845308
  O      -8.890745     -3.123940      1.213364
  C      -3.576429     -4.859926      6.794781
  C      -4.160774     -5.711835      7.728083
  C      -4.208243     -5.392261      9.095973
  C      -4.876267     -6.235870     10.102858
  O      -4.687627     -6.091823     11.319657
  C      -5.861347     -7.285098      9.625818
  O      -6.305111     -7.483734      8.519701
  F      -6.260713     -8.081356     10.658620
  C      -3.556385     -4.213925      9.542777
  C      -2.948755     -3.373903      8.635665
  C      -2.966759     -3.649296      7.243790
  C      -2.324495     -2.751351      6.334888
  O      -2.438844     -2.758901      5.083191
  H      -0.040641     -2.902529      1.721988
  H      -0.567037      1.350142      1.474871
  H      -2.876332      1.123804      2.329396
  H      -4.687915     -0.144505      3.103461
  H      -6.454156     -5.858408      5.672416
  H     -10.628304     -4.795734      5.479036
  H     -10.245470     -3.807993      3.202006
  H      -6.954891     -3.690444      1.433217
  H      -4.640418     -6.623192      7.378330
  H      -3.566575     -3.986005     10.608320
  H      -2.459098     -2.458408      8.977548
  H      -1.667677     -1.979532      6.785622
  N      -5.467387     -3.221785      5.559575
  H      -6.314042     -2.853003      5.120360
  H      -4.966193     -2.418078      5.944707
  H      -5.766027     -3.805387      6.351996
  N      -4.978880     -2.917568      0.742473
  N      -4.619804     -2.567023     -0.239977
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.028079731441
  N      -2.592599     -3.496841      2.478216
  C      -2.017249     -4.546028      1.632201
  C      -2.048930     -5.853095      2.366757
  N      -3.401487     -6.022550      2.932993
  C      -4.373244     -6.324269      1.849939
  C      -5.761934     -6.123481      2.389119
  N      -5.750695     -4.950731      3.280087
  Mo     -4.086537     -4.044767      3.900978
  N      -3.545844     -5.238211      5.456522
  C      -2.885822     -6.529412      5.234808
  C      -3.404498     -7.106110      3.949451
  H      -3.092268     -7.223472      6.062404
  H      -1.788176     -6.390728      5.209494
  H      -4.437393     -7.447943      4.088291
  H      -2.799248     -7.954645      3.589789
  H      -6.471385     -5.966529      1.558585
  H      -6.126335     -7.006049      2.946624
  H      -4.194132     -5.619825      1.030140
  H      -4.214492     -7.348021      1.473729
  H      -0.987229     -4.330265      1.333442
  H      -2.589188     -4.601539      0.689755
  H      -1.330270     -5.841449      3.196026
  H      -1.812396     -6.698553      1.698294
  C      -2.054624     -2.248743      2.287209
  C      -0.732652     -2.056589      1.819122
  C      -0.206664     -0.800979      1.536267
  C       1.181694     -0.734151      1.078783
  O       1.933269     -1.691206      0.896925
  C       1.774463      0.646803      0.771674
  O       2.100282      1.088943     -0.283037
  F       2.008772      1.344158      1.938356
  C      -1.010130      0.370042      1.677617
  C      -2.280816      0.235506      2.157047
  C      -2.823606     -1.039618      2.517187
  C      -4.084871     -1.077826      3.085482
  O      -4.625983     -2.119811      3.635697
  C      -7.060786     -4.830614      3.863312
  C      -7.295858     -5.385738      5.128483
  C      -8.564672     -5.325886      5.719989
  C      -8.847267     -5.788192      7.108034
  O      -9.850770     -6.434616      7.401427
  C      -7.930410     -5.237447      8.181553
  O      -6.999719     -4.479582      8.050413
  F      -8.358152     -5.574887      9.425719
  C      -9.642019     -4.773970      4.999728
  C      -9.420088     -4.222285      3.751489
  C      -8.137451     -4.228271      3.170335
  C      -7.957194     -3.606183      1.846469
  O      -8.856795     -3.068442      1.210611
  C      -3.570202     -4.877659      6.814222
  C      -4.164822     -5.726591      7.744323
  C      -4.220966     -5.405844      9.110688
  C      -4.899379     -6.243912     10.115930
  O      -4.734958     -6.082182     11.333877
  C      -5.852303     -7.321684      9.636108
  O      -6.286542     -7.533801      8.529085
  F      -6.284935     -8.085495     10.679902
  C      -3.569003     -4.228203      9.560385
  C      -2.948875     -3.392648      8.657239
  C      -2.955842     -3.670040      7.265465
  C      -2.297012     -2.775484      6.362536
  O      -2.393300     -2.777982      5.109333
  H      -0.042899     -2.890700      1.702659
  H      -0.613674      1.354755      1.427174
  H      -2.912266      1.113563      2.307336
  H      -4.705037     -0.171827      3.117200
  H      -6.467534     -5.857715      5.659132
  H     -10.632398     -4.756304      5.455787
  H     -10.228342     -3.752838      3.188035
  H      -6.926912     -3.650541      1.436679
  H      -4.646856     -6.635388      7.391223
  H      -3.587526     -3.997962     10.625242
  H      -2.457426     -2.479317      9.002090
  H      -1.639064     -2.011455      6.825246
  N      -5.449393     -3.239089      5.595137
  H      -6.291561     -2.858593      5.157211
  H      -4.940845     -2.444330      5.989411
  H      -5.753322     -3.827595      6.381250
  N      -4.937754     -2.878548      0.662438
  N      -4.528873     -2.527799     -0.303462
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.029765096385
  N      -2.587410     -3.502143      2.488342
  C      -1.996055     -4.556310      1.659045
  C      -2.036333     -5.858776      2.400986
  N      -3.394443     -6.025645      2.952890
  C      -4.361102     -6.315783      1.862775
  C      -5.752677     -6.111873      2.394147
  N      -5.744429     -4.939255      3.282756
  Mo     -4.071797     -4.053131      3.925546
  N      -3.537919     -5.255099      5.477066
  C      -2.887715     -6.550605      5.251363
  C      -3.410435     -7.115437      3.962675
  H      -3.099483     -7.247096      6.075527
  H      -1.789161     -6.419611      5.227202
  H      -4.447622     -7.445088      4.099423
  H      -2.815392     -7.969120      3.598294
  H      -6.456006     -5.956459      1.557668
  H      -6.121384     -6.994103      2.949589
  H      -4.173380     -5.610468      1.045987
  H      -4.207615     -7.339509      1.483579
  H      -0.961072     -4.344532      1.374822
  H      -2.552782     -4.618123      0.707947
  H      -1.329458     -5.840649      3.240232
  H      -1.787540     -6.707584      1.741091
  C      -2.059964     -2.251373      2.284270
  C      -0.744747     -2.049855      1.799524
  C      -0.236667     -0.791376      1.498588
  C       1.145576     -0.712592      1.021492
  O       1.905909     -1.662501      0.841737
  C       1.715420      0.672625      0.691053
  O       2.000800      1.115947     -0.374969
  F       1.952703      1.387317      1.845958
  C      -1.049187      0.372687      1.638975
  C      -2.312644      0.230511      2.136125
  C      -2.836306     -1.046417      2.513742
  C      -4.089481     -1.093341      3.101043
  O      -4.607866     -2.138085      3.665391
  C      -7.053639     -4.812662      3.862302
  C      -7.303529     -5.371360      5.123156
  C      -8.577504     -5.304445      5.702509
  C      -8.877227     -5.776347      7.083435
  O      -9.890405     -6.415224      7.362651
  C      -7.964930     -5.249332      8.171072
  O      -7.025005     -4.499050      8.059477
  F      -8.390280     -5.620362      9.406759
  C      -9.644045     -4.740744      4.974580
  C      -9.406839     -4.182754      3.731796
  C      -8.118645     -4.196516      3.163300
  C      -7.912585     -3.568212      1.846343
  O      -8.795207     -3.010162      1.203853
  C      -3.558359     -4.897216      6.834976
  C      -4.165732     -5.741549      7.761477
  C      -4.226807     -5.420753      9.126689
  C      -4.922770     -6.250054     10.127594
  O      -4.784533     -6.073469     11.346472
  C      -5.867344     -7.332345      9.640519
  O      -6.275756     -7.559968      8.527115
  F      -6.308747     -8.094417     10.682081
  C      -3.568166     -4.248422      9.580894
  C      -2.934524     -3.418332      8.681753
  C      -2.935488     -3.695347      7.289924
  C      -2.263989     -2.803423      6.391273
  O      -2.348627     -2.801033      5.137470
  H      -0.049225     -2.878595      1.681317
  H      -0.664751      1.358653      1.374751
  H      -2.950887      1.103477      2.287414
  H      -4.717469     -0.192948      3.139414
  H      -6.482109     -5.852359      5.657123
  H     -10.638423     -4.719175      5.421774
  H     -10.205431     -3.703257      3.162931
  H      -6.874349     -3.612200      1.456844
  H      -4.656428     -6.644368      7.404621
  H      -3.592893     -4.017852     10.645549
  H      -2.437162     -2.509266      9.029502
  H      -1.604113     -2.046504      6.863371
  N      -5.429213     -3.259954      5.630803
  H      -6.265570     -2.866517      5.193205
  H      -4.913628     -2.475999      6.037437
  H      -5.740086     -3.857085      6.407254
  N      -4.884238     -2.841692      0.585543
  N      -4.428895     -2.495320     -0.357792
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.031127747317
  N      -2.587827     -3.507025      2.502955
  C      -1.976308     -4.563803      1.690798
  C      -2.024724     -5.862384      2.438528
  N      -3.388997     -6.028129      2.974069
  C      -4.347451     -6.307746      1.874277
  C      -5.742305     -6.102198      2.397833
  N      -5.736833     -4.931574      3.285709
  Mo     -4.060439     -4.061040      3.950387
  N      -3.532393     -5.268761      5.497812
  C      -2.891489     -6.568937      5.269501
  C      -3.416968     -7.123884      3.977718
  H      -3.109719     -7.266706      6.090910
  H      -1.792065     -6.446019      5.248595
  H      -4.457503     -7.443700      4.111927
  H      -2.830206     -7.981330      3.608978
  H      -6.440913     -5.948900      1.556525
  H      -6.114492     -6.986039      2.948658
  H      -4.150216     -5.601147      1.060972
  H      -4.197216     -7.330789      1.491398
  H      -0.935909     -4.354203      1.425526
  H      -2.514225     -4.631271      0.729295
  H      -1.329586     -5.838121      3.287368
  H      -1.762367     -6.713741      1.787100
  C      -2.073195     -2.252548      2.284407
  C      -0.766152     -2.040763      1.781180
  C      -0.277096     -0.779652      1.460519
  C       1.098383     -0.691272      0.962456
  O       1.865128     -1.635607      0.782100
  C       1.643422      0.696981      0.604970
  O       1.921290      1.121834     -0.470492
  F       1.943202      1.406350      1.747927
  C      -1.098939      0.377119      1.599047
  C      -2.354211      0.226485      2.115418
  C      -2.857241     -1.051813      2.512200
  C      -4.101529     -1.105623      3.119124
  O      -4.596909     -2.153273      3.696723
  C      -7.045077     -4.794459      3.859902
  C      -7.314980     -5.361670      5.111523
  C      -8.594236     -5.280335      5.677351
  C      -8.912462     -5.769041      7.047791
  O      -9.941139     -6.391260      7.310358
  C      -7.992744     -5.287943      8.148883
  O      -7.043081     -4.546802      8.058366
  F      -8.430816     -5.676176      9.375205
  C      -9.644218     -4.691719      4.945160
  C      -9.386467     -4.122633      3.710850
  C      -8.092656     -4.152065      3.156863
  C      -7.849845     -3.511042      1.852607
  O      -8.711061     -2.938280      1.194230
  C      -3.549239     -4.913427      6.856824
  C      -4.165121     -5.755371      7.780626
  C      -4.229204     -5.435062      9.145645
  C      -4.935697     -6.257695     10.145976
  O      -4.813525     -6.066699     11.364010
  C      -5.868063     -7.353186      9.661851
  O      -6.257488     -7.604903      8.547350
  F      -6.299951     -8.115643     10.707394
  C      -3.566158     -4.266461      9.603031
  C      -2.923563     -3.439890      8.706886
  C      -2.920481     -3.716100      7.315267
  C      -2.241032     -2.825396      6.419583
  O      -2.317719     -2.821217      5.165869
  H      -0.063583     -2.862777      1.660747
  H      -0.728133      1.363820      1.318895
  H      -3.000223      1.093664      2.266837
  H      -4.734748     -0.209241      3.162646
  H      -6.506544     -5.862333      5.647474
  H     -10.642273     -4.660814      5.383606
  H     -10.171225     -3.623201      3.139781
  H      -6.806232     -3.579237      1.481443
  H      -4.661150     -6.653897      7.420894
  H      -3.594869     -4.036614     10.667726
  H      -2.421530     -2.534114      9.056600
  H      -1.580851     -2.072447      6.898063
  N      -5.417052     -3.283460      5.660487
  H      -6.247237     -2.879732      5.220708
  H      -4.898467     -2.509085      6.081144
  H      -5.735520     -3.890991      6.425477
  N      -4.821668     -2.816272      0.509719
  N      -4.321892     -2.476872     -0.411656
80
Coordinates from ORCA-job /scratch/magstr/orcajob__5668046-2cSW/orca E -6722.032482449312
  N      -2.587656     -3.515928      2.521179
  C      -1.954571     -4.574184      1.726464
  C      -2.012683     -5.869593      2.477873
  N      -3.383503     -6.034459      2.995906
  C      -4.332591     -6.304113      1.885264
  C      -5.730511     -6.096236      2.401361
  N      -5.726472     -4.928924      3.289516
  Mo     -4.048187     -4.071147      3.974786
  N      -3.525302     -5.283297      5.517861
  C      -2.894420     -6.588890      5.288457
  C      -3.422845     -7.135582      3.994106
  H      -3.120372     -7.286368      6.108073
  H      -1.794118     -6.475362      5.271961
  H      -4.466159     -7.446738      4.125774
  H      -2.843461     -7.996222      3.621392
  H      -6.425713     -5.944384      1.556514
  H      -6.106299     -6.982635      2.946053
  H      -4.124928     -5.596165      1.075681
  H      -4.185003     -7.326176      1.498434
  H      -0.908241     -4.366265      1.484436
  H      -2.470560     -4.645780      0.753256
  H      -1.328978     -5.840396      3.335760
  H      -1.737290     -6.723163      1.834689
  C      -2.086133     -2.257830      2.287070
  C      -0.788460     -2.036872      1.763541
  C      -0.317715     -0.774168      1.421343
  C       1.049935     -0.678215      0.901633
  O       1.824966     -1.616086      0.725286
  C       1.572662      0.711952      0.518399
  O       1.786688      1.142891     -0.569150
  F       1.849873      1.453377      1.646323
  C      -1.147412      0.376050      1.558045
  C      -2.393477      0.218105      2.095285
  C      -2.876800     -1.060517      2.512676
  C      -4.111392     -1.117110      3.139729
  O      -4.586571     -2.166400      3.730257
  C      -7.033619     -4.776620      3.856833
  C      -7.328200     -5.355506      5.095576
  C      -8.612092     -5.251562      5.647947
  C      -8.951277     -5.760588      7.005441
  O     -10.001944     -6.353590      7.249985
  C      -8.019038     -5.339192      8.119850
  O      -7.052328     -4.618218      8.050598
  F      -8.476354     -5.739185      9.335712
  C      -9.639661     -4.626594      4.914960
  C      -9.356621     -4.043821      3.691640
  C      -8.058135     -4.097216      3.152391
  C      -7.770914     -3.440523      1.865186
  O      -8.600127     -2.829971      1.199972
  C      -3.539475     -4.929859      6.878408
  C      -4.162158     -5.769892      7.799831
  C      -4.230562     -5.448867      9.164760
  C      -4.946389     -6.265693     10.164229
  O      -4.842132     -6.058902     11.380938
  C      -5.857178     -7.382812      9.684092
  O      -6.233559     -7.656633      8.571059
  F      -6.296693     -8.128710     10.738700
  C      -3.565889     -4.282153      9.624482
  C      -2.915621     -3.458921      8.730800
  C      -2.907570     -3.735519      7.339693
  C      -2.223223     -2.845738      6.446025
  O      -2.295310     -2.842898      5.192749
  H      -0.078924     -2.851838      1.639769
  H      -0.790222      1.362727      1.260498
  H      -3.046593      1.079920      2.246623
  H      -4.746291     -0.222365      3.186901
  H      -6.538455     -5.884302      5.632312
  H     -10.640678     -4.580024      5.345289
  H     -10.123552     -3.515974      3.121814
  H      -6.718921     -3.527974      1.522806
  H      -4.661639     -6.665391      7.438016
  H      -3.599395     -4.052349     10.689023
  H      -2.410877     -2.555054      9.081645
  H      -1.564089     -2.093669      6.927736
  N      -5.405718     -3.309126      5.685161
  H      -6.229297     -2.896171      5.241908
  H      -4.886760     -2.543771      6.121197
  H      -5.732630     -3.927782      6.437434
  N      -4.745746     -2.804468      0.434865
  N      -4.203662     -2.473681     -0.467673
