122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.721310082552
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  H      -4.272059      5.448203      2.168724
  H      -3.164618      4.643461      1.224064
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.744987213509
  N      -3.113256      4.137791      4.958463
  Mo     -3.730946      2.945199      3.418029
  N      -4.250814      1.228819      4.518282
  C      -3.105474      0.473089      5.004480
  C      -1.970464      1.417318      5.362731
  N      -1.614464      2.295326      4.224757
  C      -0.871610      3.483451      4.696393
  C      -1.816090      4.359442      5.526240
  C      -0.838064      1.565661      3.196609
  C      -1.477569      1.853967      1.836982
  N      -2.910537      1.671604      1.941912
  H      -1.517394      5.417231      5.441744
  H      -1.786074      4.090130      6.596339
  H      -0.545847      4.042756      3.810437
  H       0.012137      3.180619      5.278203
  H      -1.028346      1.226444      1.052064
  H      -1.289851      2.905276      1.571064
  H      -0.884409      0.490110      3.407630
  H       0.217802      1.868228      3.206688
  H      -3.355556     -0.081703      5.923992
  H      -2.785346     -0.279701      4.262092
  H      -2.322360      2.042298      6.191203
  H      -1.092132      0.845797      5.704373
  C     -13.080975      3.937558      9.534317
  C     -11.583516      4.097417      9.363484
  O     -11.017042      5.182744      9.351648
  N     -10.927692      2.890484      9.219264
  C      -9.559690      2.648987      9.027934
  C      -9.161162      1.358669      8.644712
  C      -7.821566      1.061041      8.431603
  C      -6.873681      2.053769      8.623300
  F      -5.569374      1.765376      8.369360
  C      -7.230344      3.346034      9.016185
  C      -6.181229      4.392080      9.233944
  O      -5.197623      4.195224      9.922641
  C      -6.368939      5.671781      8.416145
  C      -5.970229      5.238089      7.025986
  C      -6.944225      4.851378      6.085738
  C      -6.542110      4.288671      4.883884
  N      -5.254763      4.111419      4.585024
  C      -4.299409      4.493716      5.480685
  C      -4.622980      5.079302      6.711592
  C      -8.583964      3.636006      9.210661
  C       3.482635     -2.379959      6.876985
  C       2.286285     -2.524522      5.957503
  O       1.440535     -1.649241      5.810472
  N       2.258797     -3.738452      5.302717
  C       1.328055     -4.220175      4.370588
  C       1.653710     -5.375163      3.639472
  C       0.774062     -5.885641      2.694418
  C      -0.427274     -5.233706      2.456516
  F      -1.269386     -5.758321      1.531136
  C      -0.794350     -4.091825      3.175828
  C      -2.061237     -3.334614      2.983077
  O      -2.577722     -2.747485      3.925326
  C      -2.636131     -3.237793      1.567729
  C      -3.413324     -1.953949      1.430439
  C      -4.805515     -1.930812      1.282941
  C      -5.435787     -0.690954      1.297460
  N      -4.806064      0.465407      1.488469
  C      -3.460670      0.459573      1.662284
  C      -2.736166     -0.751844      1.563711
  C       0.093263     -3.607973      4.147415
  C      -8.621198     -6.819996     12.629822
  C      -8.369498     -7.166267     11.175470
  O      -8.338063     -8.312226     10.749836
  N      -8.180948     -6.047859     10.384696
  C      -7.928570     -5.967326      9.009913
  C      -7.855202     -7.093240      8.170299
  C      -7.602691     -6.926175      6.815417
  C      -7.422986     -5.656912      6.285094
  F      -7.180516     -5.575480      4.950764
  C      -7.489586     -4.506728      7.085893
  C      -7.317272     -3.095821      6.628192
  O      -7.407485     -2.175162      7.430741
  C      -7.027799     -2.836441      5.153521
  C      -6.861579     -1.371742      4.843168
  C      -7.979065     -0.552450      4.616741
  C      -7.744387      0.777466      4.287799
  N      -6.538667      1.336866      4.225174
  C      -5.446834      0.583861      4.512120
  C      -5.602113     -0.803683      4.795502
  C      -7.745668     -4.701269      8.452212
  H     -13.516435      3.443448      8.656387
  H     -13.301275      3.329851     10.420965
  H     -13.535063      4.924405      9.652411
  H     -11.514668      2.061568      9.183179
  H      -9.907451      0.576864      8.502995
  H      -7.507569      0.069484      8.114885
  H      -5.701635      6.449491      8.802739
  H      -7.411160      6.006403      8.430728
  H      -8.001916      4.975238      6.303249
  H      -7.273115      3.968571      4.143116
  H      -3.844833      5.341043      7.425951
  H      -8.886517      4.629572      9.524790
  H       4.415618     -2.437693      6.301912
  H       3.432753     -1.412126      7.381754
  H       3.486636     -3.179482      7.628373
  H       3.053312     -4.351417      5.465515
  H       2.604115     -5.879684      3.812540
  H       1.012645     -6.785424      2.130927
  H      -1.817558     -3.283846      0.837732
  H      -3.283961     -4.109548      1.399085
  H      -5.377743     -2.849901      1.174987
  H      -6.515819     -0.612605      1.155051
  H      -1.653499     -0.768336      1.683558
  H      -0.194456     -2.727765      4.713089
  H      -8.763727     -7.742616     13.197685
  H      -7.768413     -6.268247     13.045505
  H      -9.518834     -6.195714     12.724317
  H      -8.218048     -5.150125     10.860068
  H      -7.994882     -8.085909      8.584999
  H      -7.542632     -7.786470      6.151550
  H      -7.850926     -3.261930      4.563177
  H      -6.114031     -3.384324      4.884445
  H      -8.991618     -0.951326      4.671890
  H      -8.577556      1.447454      4.054899
  H      -4.731411     -1.444455      4.925112
  H      -7.795580     -3.807085      9.074066
  N      -3.736965      4.508308      2.049691
  H      -4.289403      5.362581      2.134063
  H      -3.201143      4.543570      1.180533
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.756033087915
  N      -3.080999      4.164063      4.956084
  Mo     -3.696021      2.958157      3.442616
  N      -4.222928      1.285149      4.556753
  C      -3.088412      0.506737      5.057378
  C      -1.947076      1.436794      5.405119
  N      -1.590676      2.305158      4.246424
  C      -0.839949      3.505049      4.697457
  C      -1.780343      4.386864      5.518028
  C      -0.821977      1.556271      3.212753
  C      -1.461662      1.855207      1.860771
  N      -2.898986      1.697996      1.993225
  H      -1.480275      5.444547      5.424141
  H      -1.752639      4.127936      6.591746
  H      -0.513362      4.046875      3.799144
  H       0.046896      3.202515      5.275945
  H      -1.035598      1.219312      1.068245
  H      -1.252505      2.902779      1.587441
  H      -0.881623      0.482371      3.437295
  H       0.238476      1.848461      3.226150
  H      -3.353112     -0.035353      5.980300
  H      -2.788501     -0.260692      4.321283
  H      -2.280942      2.081566      6.227561
  H      -1.066605      0.866343      5.745273
  C     -13.118196      3.903790      9.259734
  C     -11.613211      4.071193      9.152449
  O     -11.053518      5.167386      9.143923
  N     -10.933489      2.869767      9.063650
  C      -9.551637      2.649208      8.937209
  C      -9.115771      1.355217      8.597442
  C      -7.760359      1.072076      8.449569
  C      -6.834915      2.084023      8.663603
  F      -5.517796      1.808916      8.471069
  C      -7.229326      3.380894      9.010848
  C      -6.207628      4.454350      9.235596
  O      -5.237708      4.294142      9.957107
  C      -6.387709      5.718315      8.378155
  C      -5.971297      5.276068      6.995549
  C      -6.937866      4.873594      6.052117
  C      -6.527371      4.293497      4.857391
  N      -5.230263      4.127820      4.578407
  C      -4.281978      4.526750      5.477518
  C      -4.613662      5.121186      6.697978
  C      -8.597894      3.658323      9.138212
  C       3.478592     -2.460088      6.853619
  C       2.268724     -2.594109      5.946647
  O       1.422504     -1.708705      5.816027
  N       2.217240     -3.804988      5.281364
  C       1.264055     -4.266464      4.357074
  C       1.570046     -5.420607      3.609418
  C       0.673390     -5.917186      2.668114
  C      -0.526940     -5.249602      2.453332
  F      -1.387297     -5.753553      1.530590
  C      -0.875341     -4.111849      3.189867
  C      -2.142190     -3.338404      3.020534
  O      -2.632276     -2.753885      3.980777
  C      -2.750664     -3.217141      1.616637
  C      -3.505218     -1.918616      1.492107
  C      -4.898195     -1.857550      1.365775
  C      -5.504417     -0.597307      1.390742
  N      -4.841617      0.547803      1.574433
  C      -3.494759      0.491640      1.718750
  C      -2.795356     -0.726908      1.614404
  C       0.029800     -3.638992      4.155706
  C      -8.484467     -7.000042     12.630806
  C      -8.252690     -7.287674     11.158129
  O      -8.219038     -8.423184     10.688464
  N      -8.084371     -6.141953     10.398356
  C      -7.853240     -6.020806      9.019340
  C      -7.783878     -7.125743      8.144747
  C      -7.551920     -6.916059      6.788372
  C      -7.389567     -5.627097      6.294340
  F      -7.166011     -5.498861      4.958607
  C      -7.453189     -4.499513      7.129964
  C      -7.295747     -3.069439      6.708485
  O      -7.381815     -2.173709      7.542724
  C      -7.026113     -2.759846      5.236943
  C      -6.865721     -1.292757      4.936138
  C      -7.976121     -0.463773      4.719931
  C      -7.738011      0.869983      4.372177
  N      -6.524145      1.419351      4.284185
  C      -5.449231      0.649541      4.572077
  C      -5.596532     -0.726738      4.871368
  C      -7.687979     -4.735737      8.495724
  H     -13.515942      3.385464      8.373124
  H     -13.379943      3.311025     10.149945
  H     -13.582160      4.892759      9.335980
  H     -11.508280      2.031819      9.021284
  H      -9.847447      0.558154      8.436277
  H      -7.418758      0.077164      8.162206
  H      -5.735523      6.509195      8.770009
  H      -7.436162      6.044915      8.369533
  H      -8.001067      4.994469      6.261408
  H      -7.243180      3.952941      4.109861
  H      -3.840205      5.393801      7.418146
  H      -8.931102      4.658177      9.410101
  H       4.410053     -2.520849      6.269096
  H       3.437447     -1.491805      7.363308
  H       3.492158     -3.264842      7.604799
  H       3.008230     -4.427258      5.429138
  H       2.522296     -5.935456      3.765573
  H       0.898544     -6.816263      2.091548
  H      -1.945910     -3.278945      0.868369
  H      -3.414065     -4.082275      1.454868
  H      -5.496217     -2.764945      1.262057
  H      -6.585434     -0.498166      1.257189
  H      -1.708497     -0.763447      1.719508
  H      -0.241555     -2.756832      4.732372
  H      -8.610036     -7.948753     13.163008
  H      -7.629242     -6.454658     13.059638
  H      -9.387542     -6.385182     12.768929
  H      -8.121393     -5.260107     10.903974
  H      -7.910635     -8.133085      8.535898
  H      -7.494877     -7.758466      6.096297
  H      -7.854323     -3.184391      4.647424
  H      -6.115921     -3.306394      4.942428
  H      -8.995617     -0.853170      4.794349
  H      -8.575399      1.540392      4.145711
  H      -4.721785     -1.367669      4.998265
  H      -7.735266     -3.857740      9.146228
  N      -3.738808      4.427316      2.071859
  H      -4.303604      5.272467      2.151601
  H      -3.231067      4.433280      1.186834
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.761050142389
  N      -3.065455      4.198991      4.983538
  Mo     -3.670247      2.978867      3.491457
  N      -4.200681      1.333069      4.618224
  C      -3.072393      0.543366      5.127261
  C      -1.925941      1.465691      5.468236
  N      -1.574025      2.326329      4.298152
  C      -0.824058      3.536272      4.733244
  C      -1.764784      4.423323      5.546143
  C      -0.807618      1.564123      3.266627
  C      -1.443132      1.866891      1.915393
  N      -2.881285      1.731493      2.061727
  H      -1.464096      5.480621      5.447841
  H      -1.740798      4.171589      6.621815
  H      -0.497677      4.063122      3.825982
  H       0.064868      3.238039      5.310734
  H      -1.033502      1.224013      1.119793
  H      -1.217210      2.909544      1.635836
  H      -0.877452      0.493235      3.501559
  H       0.254789      1.849509      3.289902
  H      -3.346244      0.008919      6.051309
  H      -2.784476     -0.231692      4.394339
  H      -2.245126      2.122029      6.287034
  H      -1.041435      0.898297      5.802679
  C     -13.128306      3.808369      8.904035
  C     -11.623694      4.000088      8.880517
  O     -11.085089      5.107983      8.888704
  N     -10.915609      2.813292      8.847938
  C      -9.524040      2.623040      8.802267
  C      -9.043943      1.334662      8.501701
  C      -7.677273      1.076199      8.434962
  C      -6.785676      2.108947      8.691590
  F      -5.455578      1.858626      8.577226
  C      -7.224955      3.401634      8.998246
  C      -6.238936      4.501402      9.248539
  O      -5.290447      4.372788     10.004026
  C      -6.413449      5.755676      8.371953
  C      -5.979323      5.312851      6.996771
  C      -6.935296      4.904438      6.047491
  C      -6.515482      4.313295      4.860593
  N      -5.214097      4.152872      4.598041
  C      -4.275372      4.562364      5.501032
  C      -4.616137      5.160313      6.714969
  C      -8.603958      3.654869      9.042231
  C       3.461460     -2.589481      6.790028
  C       2.238563     -2.693826      5.898797
  O       1.404140     -1.793124      5.793025
  N       2.155274     -3.893492      5.217610
  C       1.180153     -4.322928      4.300641
  C       1.460049     -5.469293      3.530468
  C       0.545253     -5.939951      2.593290
  C      -0.648792     -5.252231      2.407756
  F      -1.529398     -5.726746      1.487911
  C      -0.972480     -4.124092      3.168426
  C      -2.233766     -3.332901      3.030258
  O      -2.696913     -2.754354      4.007288
  C      -2.867239     -3.180289      1.640792
  C      -3.590300     -1.863928      1.539082
  C      -4.981426     -1.761002      1.433470
  C      -5.556157     -0.485084      1.477917
  N      -4.859950      0.641739      1.660362
  C      -3.514467      0.539705      1.777964
  C      -2.845396     -0.690488      1.660441
  C      -0.047947     -3.674883      4.127820
  C      -8.378291     -7.082489     12.658912
  C      -8.152123     -7.341687     11.181339
  O      -8.110510     -8.470489     10.693889
  N      -7.998672     -6.184682     10.437132
  C      -7.775326     -6.042877      9.058407
  C      -7.698046     -7.135231      8.167994
  C      -7.473800     -6.902981      6.813614
  C      -7.327379     -5.604908      6.339066
  F      -7.110150     -5.452282      5.004456
  C      -7.399816     -4.490291      7.190877
  C      -7.258561     -3.050973      6.790966
  O      -7.351960     -2.170786      7.641314
  C      -6.995963     -2.712029      5.325984
  C      -6.847149     -1.243593      5.039362
  C      -7.956738     -0.417599      4.824290
  C      -7.725167      0.916329      4.468825
  N      -6.511857      1.467087      4.368124
  C      -5.441154      0.698587      4.659653
  C      -5.576869     -0.671698      4.970126
  C      -7.626173     -4.748512      8.553693
  H     -13.468351      3.270233      8.005079
  H     -13.434090      3.223091      9.785375
  H     -13.610247      4.790983      8.938810
  H     -11.470542      1.963253      8.786356
  H      -9.750374      0.522897      8.305175
  H      -7.302247      0.085529      8.173435
  H      -5.777115      6.554188      8.773983
  H      -7.464794      6.073711      8.345883
  H      -8.000586      5.024703      6.246982
  H      -7.217547      3.960500      4.107190
  H      -3.850227      5.438349      7.440845
  H      -8.973099      4.651643      9.274700
  H       4.385698     -2.657343      6.194566
  H       3.439830     -1.626882      7.311405
  H       3.476025     -3.403589      7.531308
  H       2.937630     -4.530853      5.345741
  H       2.408121     -5.997794      3.664721
  H       0.751256     -6.832290      1.999654
  H      -2.077801     -3.256660      0.877206
  H      -3.549752     -4.031129      1.480619
  H      -5.606250     -2.650165      1.328844
  H      -6.636195     -0.360471      1.359435
  H      -1.759198     -0.753547      1.753451
  H      -0.297466     -2.797567      4.720765
  H      -8.491386     -8.042635     13.172927
  H      -7.527444     -6.535668     13.095014
  H      -9.285668     -6.478201     12.815412
  H      -8.042349     -5.311316     10.956516
  H      -7.812657     -8.148356      8.546910
  H      -7.410694     -7.734537      6.109176
  H      -7.820118     -3.140463      4.732553
  H      -6.085473     -3.251689      5.018735
  H      -8.975733     -0.806489      4.904467
  H      -8.568299      1.579503      4.244103
  H      -4.700006     -1.307514      5.097410
  H      -7.680174     -3.880810      9.217332
  N      -3.762178      4.372663      2.103433
  H      -4.342253      5.208517      2.179526
  H      -3.296917      4.347307      1.195525
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.764625656703
  N      -3.060562      4.235869      5.013017
  Mo     -3.657097      3.000715      3.540578
  N      -4.189042      1.370233      4.679818
  C      -3.062314      0.576006      5.190507
  C      -1.911381      1.494592      5.526735
  N      -1.565773      2.349324      4.350401
  C      -0.819228      3.567573      4.771389
  C      -1.760314      4.460164      5.577913
  C      -0.799136      1.577369      3.323967
  C      -1.428850      1.878493      1.969954
  N      -2.865672      1.760884      2.124523
  H      -1.457867      5.516582      5.477219
  H      -1.739220      4.213480      6.654710
  H      -0.494518      4.082225      3.856892
  H       0.072009      3.276189      5.348800
  H      -1.031181      1.227048      1.175590
  H      -1.190102      2.915995      1.682448
  H      -0.877525      0.509127      3.565937
  H       0.264229      1.857506      3.358129
  H      -3.339967      0.044935      6.114703
  H      -2.780571     -0.201581      4.457571
  H      -2.219061      2.156415      6.345041
  H      -1.022824      0.929460      5.853366
  C     -13.096374      3.697986      8.551384
  C     -11.597648      3.914821      8.610215
  O     -11.081393      5.031998      8.639519
  N     -10.867105      2.743074      8.627380
  C      -9.472010      2.582563      8.661146
  C      -8.949337      1.304189      8.393271
  C      -7.577437      1.073497      8.406631
  C      -6.724053      2.125601      8.710521
  F      -5.385418      1.902737      8.674793
  C      -7.206409      3.410301      8.983243
  C      -6.257967      4.534050      9.265112
  O      -5.331734      4.430750     10.050544
  C      -6.432069      5.784844      8.382891
  C      -5.986482      5.347337      7.011448
  C      -6.935045      4.939950      6.056845
  C      -6.509618      4.341607      4.876084
  N      -5.207077      4.181227      4.623579
  C      -4.274748      4.597490      5.527823
  C      -4.620931      5.195509      6.739316
  C      -8.589975      3.634736      8.945835
  C       3.440848     -2.698231      6.721508
  C       2.206131     -2.775897      5.846485
  O       1.383935     -1.863114      5.762800
  N       2.095306     -3.965200      5.153741
  C       1.101860     -4.367048      4.245358
  C       1.356921     -5.505104      3.455615
  C       0.424895     -5.951768      2.524986
  C      -0.762499     -5.246815      2.367144
  F      -1.661772     -5.695902      1.452670
  C      -1.062103     -4.127261      3.148639
  C      -2.316147     -3.320559      3.040087
  O      -2.756410     -2.748676      4.030943
  C      -2.970951     -3.143464      1.664884
  C      -3.663492     -1.810988      1.584180
  C      -5.052375     -1.671953      1.501728
  C      -5.597234     -0.385039      1.564881
  N      -4.871586      0.723670      1.741622
  C      -3.527875      0.586093      1.831808
  C      -2.887677     -0.656445      1.701077
  C      -0.119336     -3.701210      4.100044
  C      -8.300169     -7.137240     12.688278
  C      -8.078471     -7.377178     11.208258
  O      -8.032462     -8.499678     10.709190
  N      -7.934620     -6.212650     10.476484
  C      -7.716685     -6.055140      9.099333
  C      -7.634074     -7.137019      8.198136
  C      -7.415247     -6.888909      6.846327
  C      -7.279657     -5.585471      6.385868
  F      -7.067057     -5.415956      5.052545
  C      -7.357981     -4.480938      7.248878
  C      -7.227825     -3.037063      6.864131
  O      -7.326754     -2.166528      7.723664
  C      -6.970762     -2.680500      5.404603
  C      -6.830706     -1.210415      5.134119
  C      -7.942024     -0.388389      4.923493
  C      -7.717884      0.945031      4.569584
  N      -6.507207      1.498470      4.459401
  C      -5.434112      0.735027      4.746802
  C      -5.561917     -0.633736      5.062203
  C      -7.578482     -4.754633      8.608850
  H     -13.378119      3.147146      7.640860
  H     -13.442863      3.114589      9.417905
  H     -13.594206      4.672616      8.550662
  H     -11.401168      1.881888      8.542999
  H      -9.626233      0.478810      8.157804
  H      -7.170510      0.090032      8.167334
  H      -5.808367      6.587176      8.795329
  H      -7.484933      6.096155      8.348347
  H      -8.000733      5.061912      6.249415
  H      -7.203427      3.982205      4.119368
  H      -3.860428      5.474626      7.469165
  H      -8.993758      4.624291      9.145061
  H       4.356442     -2.773051      6.114953
  H       3.438567     -1.741376      7.252603
  H       3.455428     -3.519841      7.453423
  H       2.869405     -4.615594      5.264432
  H       2.300058     -6.045329      3.568932
  H       0.612039     -6.837303      1.916765
  H      -2.197974     -3.234133      0.886676
  H      -3.672222     -3.979314      1.509116
  H      -5.700666     -2.543650      1.400618
  H      -6.676127     -0.237288      1.467982
  H      -1.803109     -0.743793      1.781234
  H      -0.347951     -2.829404      4.707816
  H      -8.405447     -8.104237     13.189721
  H      -7.452329     -6.590574     13.128625
  H      -9.209208     -6.540010     12.856763
  H      -7.982472     -5.345640     11.005642
  H      -7.740494     -8.153663      8.567837
  H      -7.348237     -7.712047      6.133703
  H      -7.791823     -3.110475      4.808135
  H      -6.061197     -3.214807      5.086431
  H      -8.959030     -0.778551      5.006846
  H      -8.565865      1.603131      4.351346
  H      -4.684933     -1.267031      5.187321
  H      -7.637129     -3.895220      9.281425
  N      -3.808724      4.335814      2.120205
  H      -4.404048      5.162138      2.194226
  H      -3.394108      4.277444      1.189431
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.767822870897
  N      -3.064181      4.273832      5.032608
  Mo     -3.651326      3.021684      3.580064
  N      -4.185290      1.400709      4.729885
  C      -3.057844      0.607550      5.243147
  C      -1.904984      1.525868      5.578434
  N      -1.562527      2.374201      4.398137
  C      -0.822002      3.600519      4.806026
  C      -1.765582      4.498792      5.602807
  C      -0.790297      1.594564      3.380960
  C      -1.409679      1.890262      2.020546
  N      -2.844219      1.786054      2.176831
  H      -1.461383      5.554216      5.500072
  H      -1.749238      4.257176      6.680670
  H      -0.498048      4.103938      3.885305
  H       0.070591      3.319349      5.386580
  H      -1.018193      1.229116      1.231609
  H      -1.161274      2.922813      1.724093
  H      -0.876159      0.528353      3.627664
  H       0.273217      1.871209      3.429059
  H      -3.338896      0.078137      6.166658
  H      -2.774911     -0.169966      4.510529
  H      -2.206983      2.190702      6.396179
  H      -1.013712      0.962993      5.900814
  C     -13.032591      3.547888      8.261545
  C     -11.544648      3.800461      8.386475
  O     -11.058188      4.929493      8.420906
  N     -10.788783      2.648157      8.456000
  C      -9.393534      2.523273      8.557148
  C      -8.827243      1.257457      8.324460
  C      -7.453747      1.061428      8.404955
  C      -6.642780      2.136791      8.741436
  F      -5.299428      1.946950      8.772216
  C      -7.168853      3.411382      8.978755
  C      -6.262014      4.562839      9.280330
  O      -5.353444      4.490572     10.088779
  C      -6.450031      5.807703      8.392609
  C      -5.998633      5.376369      7.022345
  C      -6.941826      4.969842      6.063590
  C      -6.511739      4.367250      4.887454
  N      -5.208819      4.207331      4.641088
  C      -4.281351      4.631348      5.544519
  C      -4.631975      5.227465      6.755359
  C      -8.553555      3.599249      8.872836
  C       3.418454     -2.784516      6.663682
  C       2.174714     -2.839386      5.801503
  O       1.363692     -1.916953      5.735362
  N       2.042450     -4.019868      5.099509
  C       1.035814     -4.399398      4.197311
  C       1.271436     -5.529212      3.391080
  C       0.326201     -5.955687      2.465644
  C      -0.855469     -5.237645      2.330218
  F      -1.768763     -5.666400      1.420087
  C      -1.136121     -4.125915      3.128853
  C      -2.383370     -3.307405      3.043799
  O      -2.807396     -2.741880      4.044806
  C      -3.051367     -3.109086      1.679372
  C      -3.715577     -1.762301      1.616745
  C      -5.101996     -1.592934      1.553400
  C      -5.620449     -0.298249      1.634312
  N      -4.870019      0.793621      1.807682
  C      -3.528351      0.628298      1.875649
  C      -2.913899     -0.625744      1.731318
  C      -0.179476     -3.720010      4.074353
  C      -8.275088     -7.146710     12.716174
  C      -8.051382     -7.380007     11.236353
  O      -8.002621     -8.499542     10.734203
  N      -7.909382     -6.213056     10.509970
  C      -7.689925     -6.049142      9.134682
  C      -7.601641     -7.126331      8.230190
  C      -7.381667     -6.872424      6.880411
  C      -7.250572     -5.567505      6.425431
  F      -7.036778     -5.391998      5.093116
  C      -7.334654     -4.466961      7.292011
  C      -7.209919     -3.022291      6.913091
  O      -7.314579     -2.154484      7.774705
  C      -6.952587     -2.658669      5.457452
  C      -6.818582     -1.187017      5.200472
  C      -7.932773     -0.369555      4.991941
  C      -7.714908      0.963631      4.644584
  N      -6.507196      1.520783      4.532136
  C      -5.429302      0.763614      4.814516
  C      -5.552338     -0.606342      5.129783
  C      -7.556034     -4.746328      8.650096
  H     -13.259991      2.976752      7.349163
  H     -13.406754      2.970287      9.119422
  H     -13.550751      4.510422      8.221628
  H     -11.297517      1.773109      8.361009
  H      -9.470458      0.414697      8.061459
  H      -7.015784      0.086045      8.189880
  H      -5.839298      6.616887      8.809497
  H      -7.505726      6.108141      8.357636
  H      -8.007574      5.092184      6.251504
  H      -7.200205      4.001605      4.129429
  H      -3.875554      5.507815      7.487816
  H      -8.992056      4.578957      9.039553
  H       4.326674     -2.865185      6.048239
  H       3.432830     -1.833016      7.203040
  H       3.431543     -3.612443      7.387372
  H       2.809287     -4.680753      5.196465
  H       2.210319     -6.078267      3.487536
  H       0.498377     -6.834772      1.845290
  H      -2.292175     -3.211848      0.889855
  H      -3.769781     -3.930190      1.526227
  H      -5.769832     -2.449058      1.454668
  H      -6.697550     -0.130117      1.557810
  H      -1.831203     -0.733645      1.801016
  H      -0.391579     -2.853719      4.694586
  H      -8.378758     -8.115777     13.212742
  H      -7.430067     -6.600051     13.160059
  H      -9.184550     -6.552050     12.886669
  H      -7.960785     -5.348556     11.042543
  H      -7.704932     -8.143849      8.596538
  H      -7.310558     -7.692215      6.165537
  H      -7.769864     -3.089735      4.857015
  H      -6.043537     -3.189547      5.133446
  H      -8.947749     -0.762623      5.073660
  H      -8.566365      1.618468      4.432402
  H      -4.676253     -1.239195      5.254177
  H      -7.619522     -3.890511      9.325488
  N      -3.874342      4.299883      2.117584
  H      -4.488482      5.113230      2.189147
  H      -3.510305      4.207017      1.169003
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.770684998870
  N      -3.075952      4.312536      5.036234
  Mo     -3.652460      3.043297      3.601871
  N      -4.188758      1.428254      4.757407
  C      -3.060703      0.640306      5.278165
  C      -1.909578      1.561186      5.617276
  N      -1.563881      2.403057      4.434829
  C      -0.831328      3.636650      4.833070
  C      -1.780901      4.539293      5.615978
  C      -0.780013      1.618929      3.430030
  C      -1.383863      1.908828      2.060548
  N      -2.816846      1.812572      2.209825
  H      -1.475659      5.594062      5.512447
  H      -1.773232      4.302072      6.694798
  H      -0.505586      4.130861      3.908012
  H       0.060695      3.367957      5.420707
  H      -0.991270      1.238967      1.279919
  H      -1.128368      2.937559      1.757162
  H      -0.871914      0.553486      3.677631
  H       0.282874      1.894039      3.494926
  H      -3.347672      0.112482      6.200576
  H      -2.769101     -0.136278      4.548137
  H      -2.213515      2.228010      6.432815
  H      -1.018253      1.000094      5.942321
  C     -12.924308      3.284285      8.058991
  C     -11.452890      3.598775      8.228542
  O     -11.012139      4.746259      8.240591
  N     -10.657696      2.479866      8.364431
  C      -9.263265      2.412106      8.519027
  C      -8.640970      1.165018      8.337081
  C      -7.265784      1.024761      8.470225
  C      -6.508984      2.138870      8.807780
  F      -5.161344      2.001152      8.888314
  C      -7.091628      3.397992      8.996570
  C      -6.241028      4.592046      9.294895
  O      -5.342013      4.569940     10.116847
  C      -6.469838      5.821562      8.394239
  C      -6.018418      5.395346      7.023235
  C      -6.958283      4.985743      6.062776
  C      -6.523583      4.384703      4.888154
  N      -5.220079      4.229657      4.644455
  C      -4.296399      4.663514      5.545233
  C      -4.650898      5.255783      6.756478
  C      -8.477872      3.526747      8.838067
  C       3.386154     -2.848586      6.635809
  C       2.139341     -2.883694      5.777322
  O       1.338211     -1.952945      5.721328
  N       1.993266     -4.057083      5.066708
  C       0.981039     -4.418569      4.163685
  C       1.205135     -5.541007      3.344449
  C       0.253774     -5.950326      2.418171
  C      -0.922556     -5.221902      2.294994
  F      -1.842243     -5.634200      1.383784
  C      -1.192037     -4.116797      3.106413
  C      -2.433093     -3.288932      3.033143
  O      -2.852380     -2.730433      4.040045
  C      -3.102871     -3.073393      1.672879
  C      -3.743058     -1.714745      1.622896
  C      -5.127357     -1.522376      1.570244
  C      -5.624957     -0.222292      1.667373
  N      -4.855448      0.855338      1.843280
  C      -3.515493      0.670050      1.897357
  C      -2.921828     -0.593488      1.739947
  C      -0.229076     -3.728412      4.052633
  C      -8.329127     -7.075770     12.746090
  C      -8.095022     -7.319548     11.269682
  O      -8.045033     -8.441866     10.775856
  N      -7.945304     -6.157451     10.537439
  C      -7.715304     -6.001795      9.163382
  C      -7.620459     -7.084136      8.266660
  C      -7.390253     -6.839228      6.917275
  C      -7.255435     -5.537727      6.454882
  F      -7.031897     -5.371078      5.123022
  C      -7.345701     -4.431745      7.313597
  C      -7.218154     -2.990835      6.925784
  O      -7.329401     -2.115155      7.779520
  C      -6.950926     -2.635236      5.470943
  C      -6.817346     -1.163142      5.220317
  C      -7.933046     -0.348709      5.006654
  C      -7.716473      0.984949      4.668711
  N      -6.509851      1.544035      4.564339
  C      -5.429197      0.790499      4.846390
  C      -5.552704     -0.581370      5.158106
  C      -7.577265     -4.702086      8.671683
  H     -13.096092      2.673852      7.160418
  H     -13.308459      2.722201      8.922307
  H     -13.476190      4.223910      7.966245
  H     -11.129152      1.583105      8.280872
  H      -9.240108      0.292122      8.070295
  H      -6.789300      0.060131      8.291116
  H      -5.877161      6.647475      8.803843
  H      -7.532013      6.098773      8.367630
  H      -8.024436      5.104154      6.249052
  H      -7.208621      4.012080      4.130417
  H      -3.897190      5.539747      7.489942
  H      -8.960588      4.491167      8.964711
  H       4.291436     -2.934179      6.017316
  H       3.412344     -1.901826      7.182601
  H       3.393058     -3.682139      7.352638
  H       2.753323     -4.726670      5.156282
  H       2.140221     -6.097318      3.431917
  H       0.416930     -6.823879      1.788230
  H      -2.351375     -3.185513      0.877699
  H      -3.835797     -3.881100      1.518528
  H      -5.809732     -2.366365      1.470053
  H      -6.700024     -0.037305      1.605883
  H      -1.840696     -0.717265      1.804833
  H      -0.431309     -2.866765      4.682210
  H      -8.438673     -8.041031     13.248296
  H      -7.486667     -6.527929     13.192562
  H      -9.238020     -6.477870     12.905918
  H      -7.999751     -5.289626     11.064147
  H      -7.727030     -8.098916      8.639057
  H      -7.314188     -7.663592      6.208671
  H      -7.763200     -3.067736      4.864929
  H      -6.041464     -3.167201      5.150505
  H      -8.947230     -0.744254      5.080801
  H      -8.568156      1.639980      4.458156
  H      -4.678725     -1.216278      5.286797
  H      -7.645935     -3.842255      9.340902
  N      -3.951159      4.263878      2.098436
  H      -4.586253      5.061120      2.168119
  H      -3.634893      4.134848      1.137849
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.773186480190
  N      -3.090207      4.342654      5.057491
  Mo     -3.667459      3.062567      3.638237
  N      -4.206373      1.448863      4.793278
  C      -3.078930      0.663001      5.318286
  C      -1.928555      1.582837      5.664253
  N      -1.575837      2.420269      4.482019
  C      -0.845692      3.656110      4.875113
  C      -1.797505      4.563429      5.647312
  C      -0.784013      1.633358      3.486333
  C      -1.373003      1.923622      2.109897
  N      -2.805922      1.836949      2.250124
  H      -1.487012      5.616768      5.546532
  H      -1.800448      4.326528      6.726213
  H      -0.517238      4.144759      3.947792
  H       0.045006      3.395226      5.468636
  H      -0.979536      1.245856      1.336690
  H      -1.108439      2.949053      1.802848
  H      -0.884441      0.567574      3.729427
  H       0.279294      1.903196      3.565072
  H      -3.372420      0.134582      6.238266
  H      -2.778967     -0.111196      4.589211
  H      -2.234928      2.249805      6.479206
  H      -1.040756      1.018202      5.993003
  C     -12.807607      3.150930      7.761792
  C     -11.352474      3.494560      8.004559
  O     -10.932360      4.650091      8.021682
  N     -10.547196      2.391541      8.199442
  C      -9.161536      2.350375      8.427372
  C      -8.506896      1.115723      8.281159
  C      -7.137543      1.004149      8.481771
  C      -6.418882      2.133622      8.849326
  F      -5.073467      2.021395      8.990342
  C      -7.034870      3.381913      9.006101
  C      -6.224493      4.596219      9.328908
  O      -5.339437      4.593992     10.167031
  C      -6.473312      5.826159      8.434032
  C      -6.029339      5.415414      7.056137
  C      -6.971735      5.016255      6.093157
  C      -6.539364      4.417334      4.916285
  N      -5.236467      4.257444      4.671216
  C      -4.311022      4.691542      5.568930
  C      -4.662583      5.276384      6.784535
  C      -8.414859      3.480526      8.781325
  C       3.343665     -2.909052      6.609362
  C       2.093731     -2.927835      5.753966
  O       1.298033     -1.991561      5.709268
  N       1.938807     -4.093703      5.031985
  C       0.922449     -4.438998      4.126815
  C       1.138097     -5.551438      3.291490
  C       0.181034     -5.943431      2.363257
  C      -0.991983     -5.207232      2.253687
  F      -1.916886     -5.603347      1.340499
  C      -1.252859     -4.111029      3.080413
  C      -2.489235     -3.275506      3.020432
  O      -2.904410     -2.726969      4.034706
  C      -3.160819     -3.039680      1.663867
  C      -3.780374     -1.670277      1.628997
  C      -5.163303     -1.459823      1.591334
  C      -5.643012     -0.155210      1.709408
  N      -4.856688      0.910028      1.887565
  C      -3.517812      0.709346      1.923657
  C      -2.943075     -0.562109      1.747937
  C      -0.284667     -3.741228      4.028973
  C      -8.291117     -7.053443     12.791271
  C      -8.062452     -7.300377     11.313959
  O      -8.011883     -8.423587     10.821982
  N      -7.918313     -6.138608     10.578964
  C      -7.694172     -5.984383      9.203672
  C      -7.598320     -7.068259      8.308557
  C      -7.373974     -6.825698      6.957564
  C      -7.245836     -5.524603      6.491632
  F      -7.028032     -5.359964      5.158588
  C      -7.337273     -4.416988      7.348510
  C      -7.216409     -2.977698      6.955767
  O      -7.327715     -2.099407      7.806948
  C      -6.953621     -2.623840      5.498774
  C      -6.825572     -1.149576      5.248619
  C      -7.945853     -0.339796      5.035229
  C      -7.733715      0.996991      4.706113
  N      -6.529064      1.561547      4.606097
  C      -5.443610      0.811797      4.881646
  C      -5.564139     -0.563077      5.187282
  C      -7.562952     -4.685079      8.708366
  H     -12.919749      2.522762      6.865882
  H     -13.227751      2.595759      8.612976
  H     -13.370123      4.078779      7.623566
  H     -10.997766      1.485259      8.102894
  H      -9.071939      0.229597      7.985377
  H      -6.641191      0.046976      8.325199
  H      -5.885251      6.654597      8.845980
  H      -7.537917      6.095695      8.419668
  H      -8.037576      5.136797      6.281622
  H      -7.226866      4.047769      4.158969
  H      -3.907000      5.554481      7.518763
  H      -8.922201      4.435861      8.878831
  H       4.246592     -2.994436      5.987056
  H       3.377968     -1.967872      7.165599
  H       3.347086     -3.749795      7.318120
  H       2.694629     -4.769236      5.112630
  H       2.071105     -6.113304      3.368485
  H       0.337261     -6.809698      1.721169
  H      -2.416986     -3.157659      0.862407
  H      -3.908307     -3.833809      1.508080
  H      -5.857530     -2.294322      1.490947
  H      -6.716565      0.044500      1.668416
  H      -1.862691     -0.699235      1.804712
  H      -0.479984     -2.886644      4.670591
  H      -8.396793     -8.017632     13.296705
  H      -7.447689     -6.502705     13.232820
  H      -9.200724     -6.456797     12.953071
  H      -7.973350     -5.269854     11.104199
  H      -7.699648     -8.082885      8.683607
  H      -7.297331     -7.651633      6.250483
  H      -7.765944     -3.058799      4.894379
  H      -6.043760     -3.153235      5.174980
  H      -8.958329     -0.741037      5.104937
  H      -8.587282      1.651597      4.499928
  H      -4.688860     -1.197572      5.315004
  H      -7.632570     -3.823833      9.376063
  N      -4.039102      4.230520      2.105916
  H      -4.691228      5.013055      2.178642
  H      -3.770837      4.064207      1.137423
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.775288518598
  N      -3.108695      4.368463      5.046492
  Mo     -3.682481      3.072122      3.643517
  N      -4.219631      1.460619      4.797556
  C      -3.093494      0.681882      5.335770
  C      -1.948388      1.605533      5.688880
  N      -1.585208      2.436576      4.506096
  C      -0.861758      3.676848      4.895132
  C      -1.821339      4.587470      5.651221
  C      -0.781182      1.648923      3.522354
  C      -1.351619      1.938080      2.137608
  N      -2.785911      1.854912      2.260749
  H      -1.508168      5.640158      5.552809
  H      -1.839958      4.352464      6.730377
  H      -0.528779      4.160046      3.966278
  H       0.026082      3.427206      5.497929
  H      -0.950782      1.253709      1.374123
  H      -1.080330      2.961144      1.828346
  H      -0.887469      0.582428      3.760122
  H       0.281597      1.916265      3.615600
  H      -3.395593      0.157043      6.255139
  H      -2.780601     -0.093130      4.613022
  H      -2.263581      2.274859      6.498863
  H      -1.065270      1.040013      6.028958
  C     -12.705051      3.016455      7.662638
  C     -11.257657      3.382426      7.922344
  O     -10.845168      4.541356      7.898413
  N     -10.449320      2.295390      8.183303
  C      -9.068601      2.277629      8.443434
  C      -8.395343      1.048563      8.347779
  C      -7.028157      0.963668      8.576382
  C      -6.330245      2.113158      8.922513
  F      -4.985833      2.021840      9.087544
  C      -6.967113      3.356910      9.035173
  C      -6.187943      4.594889      9.344572
  O      -5.307028      4.626665     10.187382
  C      -6.477007      5.815554      8.446854
  C      -6.046915      5.418139      7.060583
  C      -6.992515      5.021526      6.098992
  C      -6.561482      4.427300      4.918501
  N      -5.258528      4.270532      4.668325
  C      -4.331739      4.712180      5.559915
  C      -4.680917      5.289263      6.779326
  C      -8.344473      3.426833      8.780778
  C       3.300572     -2.941626      6.625882
  C       2.055697     -2.950318      5.762112
  O       1.263289     -2.010578      5.717804
  N       1.901477     -4.111578      5.031514
  C       0.890556     -4.446627      4.115799
  C       1.109104     -5.551176      3.270338
  C       0.156315     -5.931494      2.332351
  C      -1.014446     -5.191395      2.222500
  F      -1.934509     -5.576936      1.299906
  C      -1.277923     -4.102118      3.058141
  C      -2.511743     -3.262814      2.995981
  O      -2.935051     -2.722060      4.011440
  C      -3.172977     -3.015596      1.635267
  C      -3.780253     -1.639880      1.603669
  C      -5.162774     -1.421873      1.568805
  C      -5.634212     -0.115453      1.700663
  N      -4.840201      0.942827      1.887271
  C      -3.501697      0.736509      1.916600
  C      -2.935884     -0.538396      1.727455
  C      -0.314831     -3.745239      4.017101
  C      -8.324534     -6.982150     12.811605
  C      -8.087390     -7.242624     11.337430
  O      -8.031471     -8.370327     10.855292
  N      -7.941917     -6.086567     10.592524
  C      -7.710861     -5.944385      9.216834
  C      -7.605874     -7.036869      8.332420
  C      -7.374851     -6.806896      6.980055
  C      -7.248817     -5.509616      6.501938
  F      -7.024320     -5.357119      5.168684
  C      -7.349116     -4.393825      7.347793
  C      -7.230751     -2.958605      6.940668
  O      -7.350876     -2.071242      7.781707
  C      -6.959334     -2.617047      5.481043
  C      -6.834170     -1.143003      5.223215
  C      -7.955947     -0.338454      4.994275
  C      -7.744337      1.001580      4.673227
  N      -6.540686      1.572093      4.592534
  C      -5.454957      0.824693      4.875611
  C      -5.575085     -0.552094      5.175351
  C      -7.581647     -4.649461      8.709242
  H     -12.791832      2.348104      6.793012
  H     -13.139601      2.496006      8.528731
  H     -13.271713      3.932420      7.470750
  H     -10.889366      1.381448      8.113585
  H      -8.938672      0.144557      8.066224
  H      -6.523201      0.005800      8.455362
  H      -5.896434      6.655154      8.847475
  H      -7.546095      6.068122      8.454072
  H      -8.058360      5.136925      6.292622
  H      -7.251913      4.054369      4.164929
  H      -3.922923      5.567462      7.511619
  H      -8.867439      4.376751      8.843972
  H       4.206989     -3.026639      6.008122
  H       3.335404     -2.003930      7.188349
  H       3.295732     -3.786854      7.329733
  H       2.654181     -4.790607      5.112417
  H       2.040791     -6.115867      3.347486
  H       0.314269     -6.792054      1.682492
  H      -2.428217     -3.138601      0.835514
  H      -3.930019     -3.800076      1.475500
  H      -5.861558     -2.252384      1.464517
  H      -6.706709      0.092238      1.669545
  H      -1.855903     -0.681850      1.784485
  H      -0.512432     -2.896600      4.666125
  H      -8.431113     -7.941623     13.326194
  H      -7.484016     -6.425498     13.251969
  H      -9.236552     -6.385782     12.962336
  H      -8.002340     -5.213037     11.109320
  H      -7.705559     -8.048532      8.716591
  H      -7.291193     -7.639681      6.281393
  H      -7.766514     -3.057614      4.873685
  H      -6.044892     -3.145110      5.167841
  H      -8.967322     -0.745734      5.048921
  H      -8.596868      1.655351      4.459069
  H      -4.699150     -1.185142      5.310732
  H      -7.658225     -3.781701      9.368203
  N      -4.124581      4.185500      2.091065
  H      -4.795028      4.951596      2.166220
  H      -3.899953      3.979635      1.119677
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.777028458298
  N      -3.130988      4.387857      5.060109
  Mo     -3.720268      3.079787      3.674633
  N      -4.251291      1.470838      4.827961
  C      -3.127001      0.690557      5.367267
  C      -1.981106      1.611755      5.722382
  N      -1.612477      2.438842      4.539521
  C      -0.886629      3.678240      4.924501
  C      -1.844610      4.594532      5.673834
  C      -0.810414      1.650322      3.557185
  C      -1.373686      1.945201      2.170486
  N      -2.809430      1.869711      2.287667
  H      -1.522918      5.645019      5.579720
  H      -1.875242      4.357894      6.752365
  H      -0.552818      4.157946      3.993897
  H       0.000997      3.432192      5.529227
  H      -0.974216      1.254856      1.411679
  H      -1.094479      2.965607      1.859452
  H      -0.925406      0.583179      3.787738
  H       0.254195      1.909345      3.653824
  H      -3.432186      0.166664      6.286252
  H      -2.812294     -0.084725      4.645464
  H      -2.296797      2.282805      6.530983
  H      -1.103347      1.040187      6.066816
  C     -12.543816      2.940001      7.366750
  C     -11.113870      3.317316      7.698547
  O     -10.707044      4.479239      7.688083
  N     -10.313294      2.237694      8.009330
  C      -8.947336      2.233858      8.340424
  C      -8.253279      1.014982      8.268998
  C      -6.897141      0.948683      8.564574
  C      -6.231111      2.105271      8.949261
  F      -4.894369      2.030926      9.173017
  C      -6.890801      3.339407      9.040863
  C      -6.150948      4.591439      9.388219
  O      -5.276516      4.628859     10.238041
  C      -6.458433      5.818539      8.504182
  C      -6.048396      5.435814      7.108250
  C      -7.005390      5.051342      6.153103
  C      -6.587454      4.457388      4.967468
  N      -5.287592      4.293707      4.704799
  C      -4.350771      4.734476      5.585053
  C      -4.685405      5.304278      6.811474
  C      -8.256804      3.389233      8.723362
  C       3.241122     -2.960437      6.647213
  C       1.999358     -2.964115      5.778511
  O       1.203943     -2.025972      5.740021
  N       1.851059     -4.118844      5.035715
  C       0.845230     -4.446021      4.111140
  C       1.070853     -5.538111      3.251147
  C       0.121930     -5.908697      2.304850
  C      -1.050949     -5.170840      2.200350
  F      -1.966472     -5.547683      1.269688
  C      -1.320572     -4.092735      3.049028
  C      -2.556090     -3.255061      2.991727
  O      -2.984383     -2.726151      4.011479
  C      -3.215062     -2.996355      1.630970
  C      -3.816958     -1.617476      1.607414
  C      -5.200108     -1.398667      1.590003
  C      -5.667813     -0.092437      1.739999
  N      -4.869285      0.963064      1.924924
  C      -3.530310      0.757178      1.933035
  C      -2.969545     -0.518074      1.726382
  C      -0.362494     -3.747582      4.017323
  C      -8.238103     -6.987182     12.841423
  C      -8.029735     -7.243025     11.361859
  O      -7.986712     -8.369279     10.873761
  N      -7.894267     -6.084281     10.618386
  C      -7.689075     -5.938034      9.238722
  C      -7.603076     -7.028265      8.348597
  C      -7.397261     -6.794458      6.992588
  C      -7.277512     -5.495540      6.516220
  F      -7.078245     -5.338991      5.179644
  C      -7.359360     -4.382152      7.367712
  C      -7.245343     -2.945875      6.962346
  O      -7.347066     -2.060380      7.808169
  C      -6.997604     -2.600312      5.498337
  C      -6.871319     -1.125496      5.243632
  C      -7.992438     -0.316174      5.027191
  C      -7.778446      1.027088      4.715603
  N      -6.573455      1.595857      4.633953
  C      -5.489160      0.841073      4.903027
  C      -5.611217     -0.537644      5.190748
  C      -7.566759     -4.641821      8.732670
  H     -12.581069      2.265135      6.498198
  H     -13.018554      2.422714      8.213722
  H     -13.106163      3.850676      7.139163
  H     -10.741116      1.319618      7.920150
  H      -8.764933      0.103653      7.953375
  H      -6.377482     -0.003823      8.460720
  H      -5.874790      6.658217      8.901014
  H      -7.527935      6.067818      8.532844
  H      -8.069193      5.170143      6.357363
  H      -7.288005      4.088291      4.221008
  H      -3.918745      5.574912      7.538084
  H      -8.796179      4.330866      8.769631
  H       4.149883     -3.036966      6.031342
  H       3.271611     -2.027932      7.218841
  H       3.235466     -3.812427      7.343258
  H       2.605191     -4.796847      5.112293
  H       2.004402     -6.100875      3.323736
  H       0.284676     -6.760234      1.643897
  H      -2.472834     -3.120324      0.829167
  H      -3.979483     -3.773928      1.471311
  H      -5.900280     -2.228840      1.490448
  H      -6.740545      0.117788      1.730967
  H      -1.888979     -0.663700      1.771620
  H      -0.565994     -2.909431      4.678106
  H      -8.338691     -7.948100     13.354908
  H      -7.386720     -6.435389     13.267410
  H      -9.145255     -6.388002     13.010983
  H      -7.942350     -5.212367     11.139311
  H      -7.697626     -8.041281      8.730990
  H      -7.328621     -7.625289      6.289577
  H      -7.816294     -3.035008      4.902252
  H      -6.088492     -3.128987      5.170523
  H      -9.004194     -0.722763      5.081629
  H      -8.629519      1.685985      4.511038
  H      -4.735357     -1.173770      5.314024
  H      -7.629053     -3.775794      9.395859
  N      -4.225831      4.149110      2.117210
  H      -4.907368      4.904102      2.199760
  H      -4.047050      3.904588      1.145591
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.778531781901
  N      -3.145935      4.405944      5.039914
  Mo     -3.748290      3.078016      3.677314
  N      -4.277420      1.475587      4.834350
  C      -3.159667      0.697257      5.387948
  C      -2.013323      1.617737      5.743815
  N      -1.634431      2.432629      4.556789
  C      -0.905902      3.672565      4.932819
  C      -1.863039      4.600578      5.667065
  C      -0.834790      1.636227      3.582310
  C      -1.385404      1.932864      2.191125
  N      -2.823635      1.867492      2.294725
  H      -1.529995      5.647522      5.573096
  H      -1.910591      4.368288      6.745906
  H      -0.567512      4.142644      3.998834
  H      -0.020972      3.431035      5.543395
  H      -0.984982      1.234471      1.440294
  H      -1.095239      2.949068      1.876887
  H      -0.961623      0.570098      3.811175
  H       0.232041      1.884601      3.683420
  H      -3.474498      0.181810      6.308981
  H      -2.841071     -0.084573      4.674954
  H      -2.332042      2.296629      6.544748
  H      -1.142447      1.042651      6.100344
  C     -12.464556      2.975818      7.260678
  C     -11.036320      3.343352      7.609621
  O     -10.608507      4.497063      7.557669
  N     -10.262031      2.265502      7.985583
  C      -8.903379      2.255622      8.347114
  C      -8.219552      1.029410      8.319043
  C      -6.868238      0.961069      8.638232
  C      -6.198124      2.119710      9.003680
  F      -4.865112      2.039468      9.244243
  C      -6.849183      3.359542      9.058942
  C      -6.108874      4.612908      9.393936
  O      -5.238140      4.658489     10.247223
  C      -6.430346      5.841993      8.516502
  C      -6.042642      5.468543      7.111310
  C      -7.009523      5.094449      6.161596
  C      -6.603694      4.493940      4.974176
  N      -5.307099      4.318365      4.702597
  C      -4.362107      4.760876      5.571730
  C      -4.683622      5.331642      6.801041
  C      -8.209897      3.412468      8.718322
  C       3.159981     -2.980000      6.725603
  C       1.931084     -2.980718      5.838918
  O       1.132253     -2.045447      5.797228
  N       1.798389     -4.129007      5.083240
  C       0.808847     -4.450408      4.139150
  C       1.054612     -5.529503      3.268377
  C       0.122107     -5.893331      2.303211
  C      -1.053622     -5.161354      2.190123
  F      -1.952423     -5.532409      1.241118
  C      -1.342643     -4.095353      3.048056
  C      -2.581901     -3.263432      2.981487
  O      -3.027632     -2.746762      3.999991
  C      -3.224414     -2.996314      1.614002
  C      -3.826411     -1.617252      1.591706
  C      -5.210341     -1.402626      1.578332
  C      -5.680207     -0.098259      1.738267
  N      -4.883481      0.957849      1.927199
  C      -3.544085      0.756927      1.928482
  C      -2.981358     -0.516378      1.712548
  C      -0.401888     -3.758416      4.035976
  C      -8.125406     -7.032651     12.824752
  C      -7.943729     -7.278792     11.340149
  O      -7.908839     -8.401882     10.843744
  N      -7.822173     -6.115291     10.601537
  C      -7.642478     -5.960658      9.219131
  C      -7.570874     -7.045658      8.320979
  C      -7.390267     -6.803455      6.962827
  C      -7.281316     -5.501427      6.492013
  F      -7.106756     -5.336414      5.153199
  C      -7.349334     -4.393299      7.351598
  C      -7.244574     -2.954483      6.952466
  O      -7.330356     -2.075581      7.805052
  C      -7.019352     -2.602341      5.485923
  C      -6.896982     -1.127051      5.225553
  C      -8.018610     -0.319577      5.005417
  C      -7.806526      1.026174      4.698154
  N      -6.602777      1.600572      4.625966
  C      -5.518997      0.846600      4.897992
  C      -5.637809     -0.534023      5.178497
  C      -7.531478     -4.661412      8.718552
  H     -12.493674      2.263855      6.421827
  H     -12.967120      2.504890      8.118633
  H     -13.005625      3.884597      6.979859
  H     -10.701310      1.350740      7.921363
  H      -8.729340      0.112797      8.017757
  H      -6.355129      0.002399      8.567616
  H      -5.838258      6.679382      8.905800
  H      -7.498339      6.094531      8.565970
  H      -8.071415      5.218862      6.373215
  H      -7.313472      4.126311      4.235624
  H      -3.909398      5.597063      7.521686
  H      -8.741805      4.358832      8.736502
  H       4.077643     -3.047216      6.121853
  H       3.178431     -2.052461      7.305857
  H       3.147425     -3.838127      7.414062
  H       2.554406     -4.804430      5.164056
  H       1.990536     -6.087565      3.347327
  H       0.299937     -6.735303      1.633804
  H      -2.474957     -3.118614      0.819062
  H      -3.990839     -3.770369      1.446352
  H      -5.907834     -2.234922      1.477508
  H      -6.753369      0.110221      1.738056
  H      -1.900491     -0.660946      1.754917
  H      -0.621484     -2.931400      4.705497
  H      -8.216555     -7.996834     13.333960
  H      -7.266184     -6.483545     13.238445
  H      -9.029678     -6.434964     13.014172
  H      -7.861623     -5.246635     11.128643
  H      -7.656787     -8.061233      8.698608
  H      -7.333098     -7.629961      6.253628
  H      -7.846130     -3.037059      4.901348
  H      -6.111847     -3.127744      5.148340
  H      -9.029458     -0.730003      5.051012
  H      -8.658262      1.683560      4.491386
  H      -4.758911     -1.165940      5.303089
  H      -7.583045     -3.799335      9.387915
  N      -4.299539      4.106142      2.114140
  H      -4.987932      4.854534      2.197203
  H      -4.160346      3.820052      1.147541
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.779804328784
  N      -3.173784      4.418951      5.047408
  Mo     -3.789439      3.078875      3.699557
  N      -4.313314      1.480155      4.852802
  C      -3.202633      0.697656      5.413639
  C      -2.054021      1.613433      5.771489
  N      -1.668109      2.425401      4.586384
  C      -0.937498      3.662828      4.962736
  C      -1.894369      4.596146      5.689593
  C      -0.874437      1.631057      3.608449
  C      -1.416698      1.942520      2.216412
  N      -2.856559      1.881904      2.310388
  H      -1.550138      5.640208      5.604754
  H      -1.958420      4.359317      6.766513
  H      -0.595154      4.130567      4.029021
  H      -0.054682      3.420903      5.576313
  H      -1.015122      1.246083      1.464669
  H      -1.119579      2.958487      1.908972
  H      -1.011501      0.564093      3.826641
  H       0.194742      1.868545      3.712138
  H      -3.524371      0.185471      6.334251
  H      -2.884984     -0.087094      4.703492
  H      -2.373776      2.295273      6.569389
  H      -1.188736      1.033593      6.134427
  C     -12.281548      2.886503      7.031087
  C     -10.870426      3.262539      7.434049
  O     -10.436628      4.413060      7.363594
  N     -10.117745      2.196673      7.880104
  C      -8.776112      2.199637      8.300767
  C      -8.081128      0.980421      8.309022
  C      -6.741369      0.929243      8.676367
  C      -6.094448      2.099360      9.053984
  F      -4.769318      2.035856      9.334855
  C      -6.761937      3.332857      9.081376
  C      -6.059551      4.604397      9.435024
  O      -5.193377      4.668078     10.291704
  C      -6.417738      5.832594      8.567697
  C      -6.049520      5.472595      7.153908
  C      -7.027449      5.104653      6.214109
  C      -6.633990      4.508686      5.020848
  N      -5.341035      4.333252      4.733718
  C      -4.386661      4.776918      5.589791
  C      -4.693487      5.340186      6.826197
  C      -8.110581      3.364743      8.693000
  C       3.070865     -2.992823      6.783670
  C       1.853906     -2.988750      5.881232
  O       1.052521     -2.056087      5.838477
  N       1.735440     -4.129089      5.111888
  C       0.761590     -4.442328      4.149291
  C       1.027259     -5.506062      3.265963
  C       0.111320     -5.860730      2.282010
  C      -1.067120     -5.134507      2.162549
  F      -1.949162     -5.497190      1.194948
  C      -1.375516     -4.083233      3.031963
  C      -2.618518     -3.257302      2.959025
  O      -3.081007     -2.755224      3.977214
  C      -3.244673     -2.977793      1.586608
  C      -3.849153     -1.600002      1.572784
  C      -5.234079     -1.391438      1.566571
  C      -5.707977     -0.090786      1.740435
  N      -4.914348      0.966117      1.937359
  C      -3.574248      0.771855      1.931466
  C      -3.007497     -0.497120      1.699477
  C      -0.451948     -3.756762      4.039179
  C      -8.036886     -6.982808     12.845208
  C      -7.887970     -7.236048     11.358504
  O      -7.869281     -8.361212     10.866497
  N      -7.775740     -6.076762     10.612361
  C      -7.624831     -5.929375      9.225863
  C      -7.577003     -7.018562      8.331534
  C      -7.423924     -6.783084      6.969055
  C      -7.318789     -5.483858      6.490025
  F      -7.171165     -5.326135      5.147248
  C      -7.363527     -4.371699      7.345751
  C      -7.259142     -2.934396      6.939374
  O      -7.325165     -2.050101      7.789824
  C      -7.061434     -2.588998      5.467455
  C      -6.937803     -1.115498      5.211333
  C      -8.055863     -0.303340      4.993350
  C      -7.840864      1.044153      4.698329
  N      -6.636178      1.616960      4.638047
  C      -5.557793      0.855022      4.905977
  C      -5.677753     -0.525874      5.172264
  C      -7.518405     -4.633075      8.717172
  H     -12.273482      2.146043      6.217125
  H     -12.825272      2.446981      7.880316
  H     -12.805471      3.785899      6.693769
  H     -10.552618      1.279677      7.818445
  H      -8.567266      0.055367      7.996304
  H      -6.216012     -0.025530      8.632735
  H      -5.832867      6.679259      8.947230
  H      -7.488046      6.068526      8.642700
  H      -8.087455      5.224690      6.437753
  H      -7.352922      4.139426      4.291785
  H      -3.911378      5.601191      7.539618
  H      -8.653838      4.304081      8.687102
  H       3.996214     -3.050647      6.191125
  H       3.078380     -2.071117      7.373156
  H       3.052378     -3.857572      7.463339
  H       2.493312     -4.802101      5.194934
  H       1.965386     -6.059319      3.349435
  H       0.304183     -6.691050      1.602586
  H      -2.487324     -3.093241      0.798789
  H      -4.010810     -3.749440      1.406993
  H      -5.927746     -2.226133      1.461591
  H      -6.782264      0.113825      1.748739
  H      -1.926586     -0.640514      1.735885
  H      -0.687460     -2.942940      4.719067
  H      -8.122543     -7.944240     13.360262
  H      -7.166018     -6.437108     13.238043
  H      -8.933589     -6.379497     13.051021
  H      -7.799654     -5.205667     11.136281
  H      -7.659486     -8.031998      8.715073
  H      -7.385324     -7.612791      6.262639
  H      -7.899118     -3.020361      4.896657
  H      -6.159912     -3.116831      5.117805
  H      -9.067110     -0.711936      5.029261
  H      -8.690450      1.704811      4.494382
  H      -4.799081     -1.158526      5.292736
  H      -7.551702     -3.767960      9.383461
  N      -4.385435      4.086627      2.143276
  H      -5.080637      4.827807      2.233255
  H      -4.280832      3.772320      1.181006
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.780881072530
  N      -3.182225      4.430069      5.019396
  Mo     -3.816097      3.067801      3.698973
  N      -4.337494      1.482244      4.863332
  C      -3.233577      0.696626      5.433030
  C      -2.078223      1.607695      5.782891
  N      -1.689085      2.407956      4.592687
  C      -0.953113      3.644910      4.956787
  C      -1.904925      4.590870      5.672264
  C      -0.906387      1.605664      3.615590
  C      -1.444039      1.922911      2.223206
  N      -2.884979      1.869545      2.312141
  H      -1.546700      5.630286      5.588771
  H      -1.982316      4.357280      6.748947
  H      -0.608774      4.101768      4.018454
  H      -0.071044      3.405214      5.572488
  H      -1.044289      1.224645      1.472417
  H      -1.139928      2.936717      1.916304
  H      -1.055386      0.540211      3.832811
  H       0.165911      1.830464      3.717378
  H      -3.560837      0.195445      6.357729
  H      -2.921170     -0.096947      4.730380
  H      -2.393900      2.298170      6.574863
  H      -1.216901      1.025472      6.151761
  C     -12.196401      2.894318      6.934742
  C     -10.791035      3.271598      7.354706
  O     -10.344710      4.414847      7.251833
  N     -10.059272      2.216386      7.856279
  C      -8.724751      2.223877      8.299449
  C      -8.029067      1.005987      8.330554
  C      -6.694043      0.961857      8.715381
  C      -6.053281      2.137489      9.084217
  F      -4.730772      2.080370      9.374896
  C      -6.722494      3.369880      9.091022
  C      -6.025283      4.645185      9.439345
  O      -5.152891      4.710815     10.289370
  C      -6.380463      5.873178      8.568976
  C      -6.031369      5.512621      7.149290
  C      -7.020309      5.150764      6.218423
  C      -6.641808      4.541442      5.027137
  N      -5.353371      4.354156      4.728847
  C      -4.388633      4.799448      5.570780
  C      -4.679601      5.369595      6.808613
  C      -8.067638      3.393292      8.690452
  C       2.986401     -2.979721      6.880126
  C       1.782410     -2.982436      5.960770
  O       0.974677     -2.056112      5.909284
  N       1.683504     -4.121088      5.186689
  C       0.727573     -4.436328      4.207346
  C       1.017593     -5.489687      3.319561
  C       0.120734     -5.844869      2.318642
  C      -1.062554     -5.128965      2.186612
  F      -1.925227     -5.491813      1.201847
  C      -1.394764     -4.088016      3.059638
  C      -2.643695     -3.272496      2.973803
  O      -3.125325     -2.780431      3.987901
  C      -3.254369     -2.992667      1.594754
  C      -3.864536     -1.617698      1.579364
  C      -5.250367     -1.416053      1.581801
  C      -5.729087     -0.118003      1.756806
  N      -4.939550      0.942660      1.947555
  C      -3.599101      0.755720      1.934248
  C      -3.027266     -0.510646      1.699661
  C      -0.490736     -3.762058      4.084456
  C      -7.864027     -7.063620     12.796858
  C      -7.779922     -7.295322     11.301769
  O      -7.799194     -8.412574     10.792758
  N      -7.679972     -6.126515     10.569321
  C      -7.584247     -5.959732      9.180272
  C      -7.589893     -7.035137      8.268666
  C      -7.489868     -6.780458      6.904875
  C      -7.384878     -5.475839      6.441291
  F      -7.290556     -5.299651      5.096014
  C      -7.377268     -4.376802      7.314598
  C      -7.267437     -2.934731      6.926791
  O      -7.282041     -2.064510      7.792957
  C      -7.120613     -2.571145      5.453495
  C      -6.984984     -1.096666      5.208818
  C      -8.095380     -0.271210      5.003193
  C      -7.870071      1.076317      4.718121
  N      -6.660598      1.639380      4.658013
  C      -5.589208      0.864644      4.914613
  C      -5.719091     -0.517532      5.169243
  C      -7.479174     -4.657355      8.687092
  H     -12.177452      2.121717      6.151721
  H     -12.763922      2.494562      7.787785
  H     -12.702693      3.784539      6.549971
  H     -10.498593      1.300557      7.812291
  H      -8.508164      0.076603      8.020780
  H      -6.161821      0.010623      8.691892
  H      -5.782527      6.713677      8.941502
  H      -7.446611      6.122212      8.658138
  H      -8.078047      5.276339      6.449558
  H      -7.370668      4.169417      4.309204
  H      -3.889351      5.627588      7.513802
  H      -8.613636      4.330200      8.672654
  H       3.920309     -3.028944      6.300691
  H       2.978489     -2.059524      7.471759
  H       2.965252     -3.846092      7.557383
  H       2.445723     -4.788099      5.277719
  H       1.959660     -6.034304      3.412475
  H       0.332247     -6.667239      1.635390
  H      -2.488142     -3.103978      0.815437
  H      -4.016302     -3.766496      1.406803
  H      -5.940219     -2.254426      1.482801
  H      -6.804105      0.081160      1.773573
  H      -1.946099     -0.651529      1.728826
  H      -0.745429     -2.957609      4.768383
  H      -7.944057     -8.031742     13.299898
  H      -6.969296     -6.538028     13.162082
  H      -8.741561     -6.450009     13.048846
  H      -7.668842     -5.263578     11.106944
  H      -7.671771     -8.053079      8.639833
  H      -7.493157     -7.599344      6.185162
  H      -7.983054     -2.985432      4.908113
  H      -6.237673     -3.105564      5.067951
  H      -9.110487     -0.670625      5.036028
  H      -8.715030      1.745250      4.522896
  H      -4.844969     -1.157432      5.279734
  H      -7.471753     -3.802483      9.366962
  N      -4.447231      4.053130      2.141834
  H      -5.145066      4.791505      2.232720
  H      -4.377519      3.706213      1.187517
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.781775872418
  N      -3.181976      4.439577      4.995338
  Mo     -3.828770      3.060240      3.695620
  N      -4.354161      1.486368      4.864998
  C      -3.260046      0.692081      5.441604
  C      -2.097813      1.594045      5.791934
  N      -1.702768      2.388599      4.601512
  C      -0.961402      3.622735      4.960852
  C      -1.909894      4.578658      5.665344
  C      -0.928895      1.581557      3.622776
  C      -1.457446      1.914000      2.229983
  N      -2.899587      1.867266      2.310443
  H      -1.535705      5.613125      5.590582
  H      -2.004922      4.343005      6.740160
  H      -0.610553      4.071766      4.021123
  H      -0.082774      3.381628      5.581171
  H      -1.056803      1.221057      1.474800
  H      -1.146230      2.928487      1.932897
  H      -1.092455      0.516965      3.833933
  H       0.146445      1.791058      3.727982
  H      -3.596482      0.195454      6.365044
  H      -2.952940     -0.105689      4.741452
  H      -2.410036      2.288795      6.581667
  H      -1.240956      1.007472      6.164527
  C     -12.143037      2.838821      6.926503
  C     -10.741620      3.235928      7.340953
  O     -10.306936      4.381778      7.219866
  N     -10.002175      2.197488      7.865076
  C      -8.664736      2.223678      8.300379
  C      -7.953808      1.015044      8.329758
  C      -6.618994      0.987578      8.715626
  C      -5.992855      2.172119      9.084249
  F      -4.670599      2.131683      9.377022
  C      -6.675964      3.397377      9.086485
  C      -5.991670      4.681439      9.428807
  O      -5.125823      4.761590     10.284398
  C      -6.359185      5.904659      8.556379
  C      -6.016384      5.545910      7.134597
  C      -7.010971      5.188829      6.208505
  C      -6.640971      4.572001      5.019078
  N      -5.355334      4.376266      4.715506
  C      -4.384670      4.819984      5.549744
  C      -4.666350      5.395347      6.788198
  C      -8.022575      3.401857      8.689290
  C       2.871899     -2.978138      6.990124
  C       1.687207     -2.982141      6.046083
  O       0.876114     -2.059683      5.982802
  N       1.610198     -4.117152      5.264262
  C       0.678161     -4.429991      4.261394
  C       0.997115     -5.470768      3.368822
  C       0.125789     -5.823043      2.344707
  C      -1.060920     -5.116337      2.194629
  F      -1.898396     -5.476412      1.187309
  C      -1.421958     -4.088513      3.071698
  C      -2.676606     -3.283901      2.969572
  O      -3.181061     -2.805311      3.978995
  C      -3.263749     -2.994139      1.582338
  C      -3.876676     -1.620532      1.571086
  C      -5.262689     -1.420419      1.578577
  C      -5.742577     -0.123670      1.757465
  N      -4.953333      0.937502      1.947728
  C      -3.612731      0.751934      1.931695
  C      -3.039817     -0.512903      1.692634
  C      -0.543592     -3.765860      4.119817
  C      -7.739314     -7.094263     12.760456
  C      -7.700963     -7.315655     11.261890
  O      -7.749578     -8.428841     10.746228
  N      -7.606088     -6.142940     10.535205
  C      -7.548522     -5.966948      9.145191
  C      -7.595441     -7.035050      8.226470
  C      -7.532855     -6.771123      6.862199
  C      -7.424466     -5.464695      6.405080
  F      -7.368788     -5.279519      5.058700
  C      -7.375766     -4.372651      7.285522
  C      -7.258220     -2.929067      6.905338
  O      -7.237599     -2.064980      7.777862
  C      -7.155287     -2.556784      5.430333
  C      -7.013545     -1.082128      5.193416
  C      -8.119097     -0.250295      4.988642
  C      -7.888470      1.097347      4.711209
  N      -6.676303      1.655028      4.657298
  C      -5.610104      0.873105      4.910622
  C      -5.744892     -0.508405      5.159470
  C      -7.440379     -4.662269      8.658420
  H     -12.116149      2.049547      6.160451
  H     -12.709197      2.452323      7.786455
  H     -12.655675      3.716579      6.522155
  H     -10.432778      1.276967      7.835950
  H      -8.422309      0.079982      8.020274
  H      -6.070746      0.045755      8.695956
  H      -5.763025      6.748009      8.925507
  H      -7.425883      6.149794      8.653711
  H      -8.067636      5.316425      6.442415
  H      -7.375088      4.198215      4.307461
  H      -3.872009      5.649404      7.490082
  H      -8.581767      4.331306      8.676140
  H       3.818052     -3.019946      6.430332
  H       2.846978     -2.060919      7.585886
  H       2.841640     -3.847898      7.662656
  H       2.374811     -4.779816      5.366658
  H       1.941921     -6.007893      3.476129
  H       0.359688     -6.635841      1.657363
  H      -2.483815     -3.096097      0.815646
  H      -4.019646     -3.768824      1.374413
  H      -5.951905     -2.259327      1.479462
  H      -6.818160      0.073492      1.777478
  H      -1.958812     -0.655292      1.716242
  H      -0.821410     -2.972588      4.807848
  H      -7.817808     -8.065274     13.258133
  H      -6.827773     -6.583302     13.104234
  H      -8.600840     -6.471204     13.042726
  H      -7.568088     -5.284372     11.078646
  H      -7.680027     -8.054610      8.592515
  H      -7.568835     -7.584357      6.136994
  H      -8.035888     -2.961488      4.907792
  H      -6.288299     -3.096141      5.015732
  H      -9.136186     -0.644839      5.014033
  H      -8.731006      1.769982      4.517889
  H      -4.873146     -1.151211      5.271156
  H      -7.401445     -3.812697      9.343749
  N      -4.479058      4.035190      2.137816
  H      -5.180203      4.770205      2.227605
  H      -4.432698      3.665433      1.190453
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.782519356135
  N      -3.184051      4.442842      4.971031
  Mo     -3.848199      3.049121      3.691858
  N      -4.373543      1.484440      4.866541
  C      -3.285407      0.680168      5.441417
  C      -2.114340      1.572136      5.788542
  N      -1.720032      2.365558      4.598166
  C      -0.972438      3.596757      4.952074
  C      -1.914805      4.560135      5.652262
  C      -0.956944      1.557426      3.612795
  C      -1.482499      1.908120      2.223157
  N      -2.925178      1.864093      2.300869
  H      -1.526111      5.590001      5.587742
  H      -2.021927      4.319287      6.724825
  H      -0.619664      4.040261      4.010376
  H      -0.094323      3.354504      5.572913
  H      -1.082008      1.224633      1.459205
  H      -1.168668      2.925465      1.939164
  H      -1.132885      0.493197      3.815288
  H       0.121274      1.752571      3.718349
  H      -3.626201      0.185703      6.364299
  H      -2.986886     -0.119339      4.739748
  H      -2.418920      2.267484      6.581023
  H      -1.259725      0.979856      6.157424
  C     -12.064954      2.800984      6.889083
  C     -10.670419      3.213093      7.313230
  O     -10.242268      4.360169      7.182066
  N      -9.928530      2.186159      7.856027
  C      -8.590577      2.225728      8.289564
  C      -7.866884      1.024599      8.316334
  C      -6.533133      1.010352      8.705502
  C      -5.920967      2.200662      9.080248
  F      -4.599886      2.172440      9.381492
  C      -6.616731      3.419116      9.082520
  C      -5.944550      4.708368      9.426590
  O      -5.080949      4.796330     10.283834
  C      -6.324208      5.927724      8.555554
  C      -5.995037      5.567037      7.131771
  C      -6.999873      5.210170      6.216879
  C      -6.643286      4.588819      5.025860
  N      -5.361130      4.389714      4.709799
  C      -4.381036      4.831671      5.533045
  C      -4.649106      5.410993      6.773112
  C      -7.962108      3.410344      8.681153
  C       2.742890     -2.951667      7.118452
  C       1.581003     -2.961338      6.146327
  O       0.765726     -2.043888      6.065417
  N       1.530093     -4.095506      5.360843
  C       0.625866     -4.410259      4.333157
  C       0.977885     -5.439581      3.439704
  C       0.135752     -5.792182      2.391474
  C      -1.054993     -5.097238      2.218764
  F      -1.863267     -5.456840      1.187672
  C      -1.449293     -4.082170      3.096272
  C      -2.711041     -3.292024      2.972931
  O      -3.243733     -2.829014      3.975178
  C      -3.273572     -2.998429      1.575852
  C      -3.893257     -1.627807      1.564387
  C      -5.279874     -1.432978      1.579227
  C      -5.763723     -0.138174      1.761048
  N      -4.977108      0.925778      1.947788
  C      -3.635773      0.745374      1.925626
  C      -3.059617     -0.517090      1.682284
  C      -0.599923     -3.759029      4.168173
  C      -7.590673     -7.143025     12.714177
  C      -7.607993     -7.349384     11.212858
  O      -7.688691     -8.456647     10.688436
  N      -7.524077     -6.170283     10.495002
  C      -7.514336     -5.980523      9.105600
  C      -7.608852     -7.038379      8.178643
  C      -7.592915     -6.761225      6.815542
  C      -7.484335     -5.451682      6.367621
  F      -7.475388     -5.253406      5.021867
  C      -7.388864     -4.369462      7.256348
  C      -7.266669     -2.923870      6.886072
  O      -7.193459     -2.069945      7.765558
  C      -7.212195     -2.537702      5.411620
  C      -7.056593     -1.062438      5.185068
  C      -8.154306     -0.219352      4.984218
  C      -7.911799      1.128580      4.717684
  N      -6.694279      1.675002      4.668708
  C      -5.635171      0.881272      4.914790
  C      -5.782544     -0.500116      5.155663
  C      -7.406480     -4.672334      8.627915
  H     -12.025149      2.000392      6.135171
  H     -12.638047      2.423207      7.748400
  H     -12.578683      3.669551      6.466641
  H     -10.352074      1.262217      7.833571
  H      -8.325969      0.086369      8.002218
  H      -5.971445      0.076806      8.687512
  H      -5.726729      6.772792      8.919280
  H      -7.390715      6.170208      8.663511
  H      -8.054285      5.337174      6.460439
  H      -7.385479      4.212200      4.323968
  H      -3.847752      5.662909      7.467791
  H      -8.530303      4.335088      8.668413
  H       3.702610     -2.986663      6.581623
  H       2.698042     -2.035704      7.715070
  H       2.702343     -3.822876      7.788679
  H       2.297623     -4.752206      5.478907
  H       1.925892     -5.967202      3.565137
  H       0.395408     -6.595969      1.702691
  H      -2.478404     -3.089240      0.823613
  H      -4.019553     -3.777103      1.347867
  H      -5.966650     -2.274388      1.483657
  H      -6.839965      0.054477      1.786823
  H      -1.978089     -0.657275      1.698341
  H      -0.904063     -2.975980      4.856862
  H      -7.663332     -8.118306     13.204469
  H      -6.661451     -6.646438     13.030850
  H      -8.433922     -6.512837     13.033653
  H      -7.456158     -5.318005     11.045449
  H      -7.693426     -8.060565      8.537533
  H      -7.666132     -7.566510      6.084188
  H      -8.115645     -2.925470      4.916453
  H      -6.368310     -3.085142      4.960754
  H      -9.175229     -0.604722      5.003999
  H      -8.748536      1.810069      4.530065
  H      -4.917091     -1.151870      5.264420
  H      -7.331238     -3.830241      9.319503
  N      -4.520972      4.019552      2.136196
  H      -5.225569      4.750526      2.228927
  H      -4.495215      3.633953      1.194249
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.783128565391
  N      -3.175251      4.441223      4.941695
  Mo     -3.851189      3.037535      3.676063
  N      -4.380693      1.478011      4.850169
  C      -3.298941      0.663084      5.423721
  C      -2.121145      1.544717      5.774192
  N      -1.725086      2.340824      4.586924
  C      -0.972656      3.568373      4.941396
  C      -1.911485      4.536134      5.637866
  C      -0.967815      1.534233      3.596039
  C      -1.485430      1.905967      2.208888
  N      -2.928849      1.863683      2.278890
  H      -1.509321      5.561727      5.588329
  H      -2.033432      4.286415      6.706883
  H      -0.615343      4.009297      4.000160
  H      -0.096922      3.323823      5.564885
  H      -1.081941      1.234654      1.435611
  H      -1.169142      2.927238      1.942469
  H      -1.156618      0.470186      3.786849
  H       0.112494      1.715183      3.707066
  H      -3.645703      0.166815      6.343046
  H      -3.006431     -0.134923      4.718056
  H      -2.420252      2.237435      6.571323
  H      -1.269468      0.945696      6.138985
  C     -12.048613      2.726319      6.996837
  C     -10.652858      3.163134      7.392483
  O     -10.246780      4.316868      7.250489
  N      -9.884208      2.150937      7.925798
  C      -8.535788      2.212693      8.323586
  C      -7.791002      1.024011      8.326409
  C      -6.449804      1.030417      8.688128
  C      -5.850784      2.229226      9.058641
  F      -4.524160      2.221344      9.337590
  C      -6.565868      3.436301      9.078706
  C      -5.906261      4.733960      9.416318
  O      -5.035636      4.831890     10.265473
  C      -6.296597      5.943615      8.537092
  C      -5.973590      5.578157      7.112989
  C      -6.984012      5.223445      6.203415
  C      -6.635164      4.600432      5.010946
  N      -5.354852      4.399143      4.687769
  C      -4.369385      4.836395      5.506385
  C      -4.630080      5.417477      6.747770
  C      -7.919023      3.406950      8.705041
  C       2.608129     -2.914257      7.245671
  C       1.474461     -2.931717      6.240742
  O       0.655705     -2.019566      6.136208
  N       1.453486     -4.066482      5.454415
  C       0.582131     -4.384959      4.399525
  C       0.971483     -5.402736      3.508322
  C       0.163192     -5.756919      2.434146
  C      -1.030950     -5.075001      2.233766
  F      -1.805611     -5.435512      1.177516
  C      -1.462705     -4.072905      3.108538
  C      -2.731954     -3.299634      2.958877
  O      -3.296106     -2.852170      3.950955
  C      -3.262576     -2.999036      1.550222
  C      -3.888063     -1.630894      1.537733
  C      -5.275126     -1.440589      1.555655
  C      -5.762700     -0.147477      1.741142
  N      -4.978729      0.918567      1.928572
  C      -3.636669      0.742574      1.903469
  C      -3.057434     -0.517621      1.655947
  C      -0.647091     -3.748159      4.206100
  C      -7.514998     -7.148701     12.676570
  C      -7.569813     -7.350060     11.175285
  O      -7.678506     -8.454506     10.649698
  N      -7.485074     -6.169819     10.459068
  C      -7.505080     -5.975840      9.070282
  C      -7.639035     -7.029360      8.142971
  C      -7.651085     -6.748678      6.780435
  C      -7.531858     -5.439689      6.333523
  F      -7.551203     -5.237519      4.988418
  C      -7.396747     -4.361775      7.222496
  C      -7.258587     -2.917789      6.852265
  O      -7.152256     -2.066816      7.731511
  C      -7.246648     -2.526356      5.377709
  C      -7.081394     -1.051584      5.153776
  C      -8.172885     -0.202326      4.945486
  C      -7.920451      1.145536      4.684810
  N      -6.699133      1.683891      4.645948
  C      -5.646143      0.882842      4.894728
  C      -5.803920     -0.497344      5.132683
  C      -7.386906     -4.668175      8.593469
  H     -12.010916      1.921975      6.246651
  H     -12.599190      2.344205      7.869054
  H     -12.584179      3.584377      6.579918
  H     -10.292837      1.220113      7.914965
  H      -8.242085      0.080733      8.015681
  H      -5.871072      0.107636      8.655425
  H      -5.701776      6.793902      8.893482
  H      -7.363848      6.180720      8.649822
  H      -8.037090      5.352242      6.451160
  H      -7.381922      4.225063      4.313181
  H      -3.824853      5.666840      7.439025
  H      -8.501906      4.322821      8.708762
  H       3.583174     -2.943276      6.736626
  H       2.540452     -1.998485      7.840526
  H       2.554220     -3.785672      7.914838
  H       2.223307     -4.716554      5.592582
  H       1.922244     -5.919772      3.655900
  H       0.451778     -6.551731      1.746325
  H      -2.448700     -3.077018      0.816804
  H      -3.997075     -3.780689      1.296722
  H      -5.959735     -2.283838      1.459869
  H      -6.839607      0.041524      1.769103
  H      -1.975371     -0.655199      1.667790
  H      -0.980847     -2.975590      4.892987
  H      -7.589996     -8.124528     13.165585
  H      -6.571857     -6.666059     12.973380
  H      -8.341745     -6.507909     13.017658
  H      -7.392071     -5.320434     11.010336
  H      -7.731909     -8.051110      8.501323
  H      -7.754853     -7.550651      6.049014
  H      -8.168407     -2.902717      4.908263
  H      -6.423335     -3.080821      4.897899
  H      -9.196179     -0.581885      4.955689
  H      -8.751703      1.832763      4.493688
  H      -4.944026     -1.155456      5.247550
  H      -7.280950     -3.829261      9.285027
  N      -4.535027      4.007966      2.121562
  H      -5.243677      4.734500      2.215983
  H      -4.520846      3.612480      1.183419
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.783687418792
  N      -3.176228      4.442307      4.930167
  Mo     -3.869931      3.029956      3.681121
  N      -4.401601      1.476273      4.858333
  C      -3.324270      0.650951      5.426778
  C      -2.137948      1.521985      5.775040
  N      -1.744190      2.319001      4.587910
  C      -0.983824      3.542482      4.938731
  C      -1.915120      4.516074      5.634820
  C      -0.996150      1.511247      3.590700
  C      -1.510206      1.901803      2.207356
  N      -2.954107      1.863785      2.275673
  H      -1.499844      5.536972      5.596864
  H      -2.046925      4.259245      6.701035
  H      -0.625529      3.979320      3.995972
  H      -0.108175      3.295255      5.561417
  H      -1.108080      1.240525      1.424687
  H      -1.190999      2.925835      1.955593
  H      -1.198632      0.448227      3.772546
  H       0.086463      1.677083      3.703970
  H      -3.673441      0.154732      6.345363
  H      -3.041581     -0.146589      4.716754
  H      -2.426831      2.213352      6.577228
  H      -1.288604      0.915276      6.132391
  C     -11.936702      2.682444      6.899578
  C     -10.552416      3.132658      7.320121
  O     -10.153908      4.289700      7.183404
  N      -9.785238      2.128860      7.871622
  C      -8.442936      2.203986      8.287582
  C      -7.683044      1.024745      8.289274
  C      -6.346224      1.045673      8.665928
  C      -5.766811      2.249043      9.052003
  F      -4.442542      2.254741      9.343655
  C      -6.497352      3.446876      9.072717
  C      -5.855470      4.751941      9.418177
  O      -4.996984      4.860554     10.278273
  C      -6.265220      5.959118      8.544480
  C      -5.954337      5.594365      7.118091
  C      -6.973668      5.242654      6.217247
  C      -6.636531      4.618659      5.021959
  N      -5.359040      4.414118      4.688756
  C      -4.365643      4.845461      5.500138
  C      -4.614917      5.428893      6.742608
  C      -7.846228      3.403250      8.685228
  C       2.466948     -2.861869      7.348553
  C       1.355563     -2.891164      6.319386
  O       0.533103     -1.984933      6.193198
  N       1.358861     -4.029329      5.537537
  C       0.513062     -4.355152      4.463968
  C       0.933248     -5.363163      3.575701
  C       0.151044     -5.721891      2.483726
  C      -1.047455     -5.053884      2.262916
  F      -1.796280     -5.417964      1.189475
  C      -1.510056     -4.062903      3.134593
  C      -2.787001     -3.306742      2.964599
  O      -3.376945     -2.874175      3.948275
  C      -3.291638     -2.998424      1.547597
  C      -3.918288     -1.630833      1.536217
  C      -5.305048     -1.440893      1.564150
  C      -5.791432     -0.147879      1.755145
  N      -5.006143      0.917918      1.939098
  C      -3.664303      0.742045      1.904287
  C      -3.086762     -0.517484      1.650174
  C      -0.720681     -3.734014      4.249973
  C      -7.380255     -7.204966     12.636456
  C      -7.484115     -7.389771     11.135622
  O      -7.620879     -8.487478     10.602289
  N      -7.409137     -6.202871     10.429162
  C      -7.470791     -5.994174      9.043671
  C      -7.648144     -7.036450      8.110658
  C      -7.699648     -6.742001      6.751901
  C      -7.577379     -5.430038      6.314498
  F      -7.635835     -5.213568      4.972814
  C      -7.399668     -4.363084      7.209292
  C      -7.253607     -2.917909      6.847824
  O      -7.103333     -2.077318      7.730633
  C      -7.293156     -2.510640      5.377798
  C      -7.119511     -1.035419      5.161198
  C      -8.205763     -0.179432      4.954301
  C      -7.944343      1.168415      4.698414
  N      -6.719566      1.698345      4.660242
  C      -5.671368      0.890043      4.905669
  C      -5.838528     -0.488981      5.141961
  C      -7.350488     -4.683347      8.576292
  H     -11.878751      1.875113      6.153899
  H     -12.500806      2.299713      7.762993
  H     -12.471161      3.534438      6.468863
  H     -10.183738      1.193767      7.852953
  H      -8.118673      0.079375      7.963316
  H      -5.754337      0.130941      8.632599
  H      -5.675727      6.815142      8.896216
  H      -7.333702      6.185968      8.666851
  H      -8.024393      5.374128      6.473866
  H      -7.389685      4.245950      4.329769
  H      -3.803735      5.674196      7.428443
  H      -8.438919      4.312677      8.685619
  H       3.453085     -2.886619      6.860983
  H       2.380370     -1.944108      7.937909
  H       2.404252     -3.730921      8.020106
  H       2.131535     -4.672128      5.692582
  H       1.887670     -5.868563      3.739482
  H       0.463415     -6.509192      1.797578
  H      -2.463332     -3.066799      0.829578
  H      -4.018204     -3.780341      1.273165
  H      -5.990482     -2.283865      1.471613
  H      -6.868211      0.040994      1.790254
  H      -2.004486     -0.654552      1.652717
  H      -1.078681     -2.970318      4.934593
  H      -7.449648     -8.185204     13.117509
  H      -6.423506     -6.734567     12.908577
  H      -8.189525     -6.559952     13.010109
  H      -7.289800     -5.360393     10.985919
  H      -7.743100     -8.060469      8.462008
  H      -7.836945     -7.535189      6.016387
  H      -8.235819     -2.872342      4.939284
  H      -6.495344     -3.068967      4.860594
  H      -9.231280     -0.552978      4.961635
  H      -8.770981      1.861922      4.509998
  H      -4.983780     -1.153832      5.256660
  H      -7.211185     -3.852843      9.272157
  N      -4.566297      3.994715      2.128279
  H      -5.279732      4.716053      2.224943
  H      -4.558034      3.592284      1.193028
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.784171930752
  N      -3.164331      4.434360      4.913789
  Mo     -3.871796      3.016902      3.675502
  N      -4.414635      1.469142      4.854171
  C      -3.345201      0.632993      5.423319
  C      -2.150656      1.492087      5.772185
  N      -1.752687      2.288778      4.586162
  C      -0.983413      3.506596      4.937648
  C      -1.908467      4.487518      5.630315
  C      -1.009879      1.477902      3.587539
  C      -1.513164      1.884867      2.205258
  N      -2.957658      1.854712      2.265340
  H      -1.479719      5.503213      5.603982
  H      -2.053349      4.224875      6.693447
  H      -0.619533      3.939337      3.995225
  H      -0.111089      3.254251      5.562983
  H      -1.110358      1.230774      1.416932
  H      -1.187630      2.910092      1.967209
  H      -1.228001      0.416806      3.761413
  H       0.074331      1.627868      3.707846
  H      -3.700054      0.139596      6.341223
  H      -3.070841     -0.166108      4.711878
  H      -2.431098      2.183256      6.577482
  H      -1.306281      0.876327      6.125679
  C     -11.888081      2.631274      6.928663
  C     -10.508015      3.101147      7.340919
  O     -10.123731      4.261672      7.194224
  N      -9.725904      2.109601      7.893896
  C      -8.380609      2.201890      8.296507
  C      -7.606620      1.031882      8.291339
  C      -6.267242      1.068836      8.657651
  C      -5.699515      2.279005      9.039499
  F      -4.373043      2.300095      9.321268
  C      -6.444030      3.467755      9.065964
  C      -5.814860      4.780816      9.408037
  O      -4.958763      4.900172     10.268733
  C      -6.236483      5.979943      8.528932
  C      -5.931599      5.608440      7.102885
  C      -6.955423      5.258299      6.206554
  C      -6.624589      4.631957      5.010978
  N      -5.348735      4.423547      4.672659
  C      -4.350940      4.847989      5.481910
  C      -4.594615      5.435470      6.723811
  C      -7.795255      3.408478      8.689209
  C       2.312004     -2.799729      7.460412
  C       1.226607     -2.846093      6.404712
  O       0.400099     -1.947637      6.251356
  N       1.257633     -3.990103      5.632054
  C       0.440684     -4.327458      4.539722
  C       0.894124     -5.326919      3.658270
  C       0.140348     -5.693373      2.548837
  C      -1.061957     -5.040838      2.303938
  F      -1.782533     -5.410494      1.213340
  C      -1.557077     -4.059378      3.168427
  C      -2.839364     -3.319381      2.971381
  O      -3.461464     -2.904273      3.942651
  C      -3.311399     -3.006843      1.543827
  C      -3.933765     -1.637578      1.526596
  C      -5.319765     -1.443635      1.557465
  C      -5.801525     -0.149064      1.749209
  N      -5.012562      0.913983      1.932484
  C      -3.671434      0.734263      1.894856
  C      -3.098238     -0.526737      1.638168
  C      -0.797030     -3.723894      4.301681
  C      -7.236060     -7.241742     12.575776
  C      -7.385511     -7.414319     11.077440
  O      -7.541510     -8.507344     10.539852
  N      -7.328508     -6.222069     10.378319
  C      -7.431190     -6.002184      8.997004
  C      -7.643146     -7.036178      8.061935
  C      -7.733947     -6.731226      6.707631
  C      -7.617134     -5.416588      6.276796
  F      -7.713882     -5.189407      4.939229
  C      -7.406672     -4.357526      7.173942
  C      -7.263442     -2.910752      6.818517
  O      -7.061707     -2.079856      7.700508
  C      -7.342732     -2.492348      5.353376
  C      -7.156192     -1.018236      5.140880
  C      -8.233639     -0.153618      4.924958
  C      -7.958334      1.192617      4.672531
  N      -6.729079      1.711748      4.644343
  C      -5.689562      0.894478      4.897244
  C      -5.870619     -0.482457      5.132967
  C      -7.317459     -4.688511      8.536322
  H     -11.823700      1.818855      6.189121
  H     -12.444474      2.249059      7.797239
  H     -12.434071      3.473583      6.493351
  H     -10.112417      1.169435      7.880041
  H      -8.034132      0.081762      7.968578
  H      -5.665092      0.160778      8.621062
  H      -5.652097      6.842895      8.872161
  H      -7.306131      6.199312      8.655238
  H      -8.004564      5.393669      6.467323
  H      -7.381374      4.261978      4.321300
  H      -3.780449      5.677096      7.407408
  H      -8.398326      4.311014      8.694484
  H       3.309903     -2.820261      6.997265
  H       2.203658     -1.878216      8.040173
  H       2.239610     -3.664093      8.136942
  H       2.032914     -4.624229      5.807984
  H       1.852014     -5.818996      3.841032
  H       0.478197     -6.474158      1.867378
  H      -2.466431     -3.071636      0.845275
  H      -4.032111     -3.786644      1.249042
  H      -6.008129     -2.284303      1.466593
  H      -6.877628      0.043430      1.786314
  H      -2.016346     -0.666433      1.637632
  H      -1.180592     -2.967829      4.980735
  H      -7.292964     -8.225582     13.051034
  H      -6.270623     -6.775246     12.822651
  H      -8.032511     -6.598353     12.978555
  H      -7.189854     -5.384355     10.937742
  H      -7.733318     -8.062211      8.408487
  H      -7.897837     -7.517997      5.970745
  H      -8.303164     -2.838301      4.941675
  H      -6.569036     -3.056768      4.806731
  H      -9.261984     -0.519063      4.922393
  H      -8.777086      1.893479      4.477377
  H      -5.023376     -1.155420      5.254986
  H      -7.152072     -3.864197      9.233780
  N      -4.564836      3.981190      2.120763
  H      -5.279871      4.700906      2.216621
  H      -4.557549      3.574828      1.187260
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.784635047903
  N      -3.153976      4.424268      4.894911
  Mo     -3.876203      3.001074      3.669199
  N      -4.423196      1.458952      4.854753
  C      -3.356937      0.615851      5.420853
  C      -2.154895      1.466625      5.763129
  N      -1.759007      2.262598      4.575348
  C      -0.981984      3.476652      4.924445
  C      -1.900406      4.463395      5.616625
  C      -1.021594      1.448586      3.575593
  C      -1.520151      1.864169      2.195003
  N      -2.964570      1.839664      2.252958
  H      -1.462155      5.475159      5.597166
  H      -2.052199      4.197110      6.677933
  H      -0.617003      3.905719      3.980872
  H      -0.110361      3.221006      5.549344
  H      -1.118792      1.213513      1.403150
  H      -1.191062      2.889750      1.963945
  H      -1.250962      0.389564      3.745804
  H       0.063780      1.587184      3.698952
  H      -3.710975      0.126901      6.341414
  H      -3.092464     -0.185960      4.708759
  H      -2.424913      2.158134      6.571579
  H      -1.312900      0.843763      6.109711
  C     -11.820709      2.568699      6.939226
  C     -10.446735      3.058197      7.348087
  O     -10.076958      4.222480      7.195002
  N      -9.651998      2.079334      7.905720
  C      -8.306624      2.189608      8.302893
  C      -7.518938      1.028875      8.299396
  C      -6.178351      1.083609      8.660025
  C      -5.623926      2.301780      9.034473
  F      -4.296251      2.340387      9.309746
  C      -6.382997      3.480558      9.061729
  C      -5.768767      4.802281      9.401051
  O      -4.914238      4.932019     10.261233
  C      -6.202704      5.993722      8.517586
  C      -5.907076      5.617132      7.090443
  C      -6.936693      5.266254      6.200710
  C      -6.613670      4.637264      5.004772
  N      -5.339975      4.426801      4.658473
  C      -4.336666      4.846770      5.463365
  C      -4.573079      5.439087      6.704750
  C      -7.734570      3.404426      8.690053
  C       2.212008     -2.676251      7.520510
  C       1.141661     -2.754324      6.451668
  O       0.303785     -1.870616      6.274664
  N       1.199815     -3.908372      5.695678
  C       0.402237     -4.270056      4.596518
  C       0.886801     -5.260864      3.722038
  C       0.151302     -5.647385      2.606907
  C      -1.062605     -5.022243      2.349106
  F      -1.765069     -5.409076      1.252832
  C      -1.587740     -4.050329      3.206599
  C      -2.882013     -3.337173      2.991165
  O      -3.529669     -2.939660      3.952817
  C      -3.331833     -3.025222      1.556009
  C      -3.950306     -1.654357      1.531674
  C      -5.335766     -1.458381      1.572263
  C      -5.813677     -0.162520      1.762844
  N      -5.021763      0.899465      1.937513
  C      -3.681378      0.718252      1.890095
  C      -3.111776     -0.544491      1.632037
  C      -0.847043     -3.696609      4.346573
  C      -7.178493     -7.294396     12.520741
  C      -7.369382     -7.450608     11.025437
  O      -7.561971     -8.535279     10.482954
  N      -7.305854     -6.253718     10.334930
  C      -7.439267     -6.019445      8.958655
  C      -7.700427     -7.039877      8.021209
  C      -7.819856     -6.721217      6.672412
  C      -7.683699     -5.405860      6.249476
  F      -7.811388     -5.164640      4.917144
  C      -7.423942     -4.360053      7.149332
  C      -7.255182     -2.914343      6.801562
  O      -7.013791     -2.095575      7.684951
  C      -7.385550     -2.478356      5.345655
  C      -7.186544     -1.005059      5.138768
  C      -8.256030     -0.131037      4.921378
  C      -7.967964      1.213258      4.671065
  N      -6.734517      1.721480      4.645139
  C      -5.702395      0.894963      4.899741
  C      -5.896198     -0.480095      5.135437
  C      -7.306700     -4.704838      8.506097
  H     -11.746690      1.752224      6.205150
  H     -12.372145      2.186090      7.810671
  H     -12.377061      3.401245      6.498290
  H     -10.025654      1.133986      7.894132
  H      -7.936464      0.072229      7.983051
  H      -5.566977      0.181743      8.626259
  H      -5.623042      6.863530      8.851227
  H      -7.273208      6.205426      8.650020
  H      -7.983617      5.403457      6.468880
  H      -7.375077      4.268502      4.319479
  H      -3.754669      5.678792      7.383919
  H      -8.348652      4.299610      8.695380
  H       3.215967     -2.688138      7.070497
  H       2.082001     -1.748353      8.085355
  H       2.143407     -3.531905      8.208276
  H       1.983808     -4.526890      5.887310
  H       1.854220     -5.729807      3.914766
  H       0.512869     -6.422082      1.930773
  H      -2.475731     -3.089565      0.871379
  H      -4.049536     -3.803300      1.250063
  H      -6.026069     -2.298170      1.489810
  H      -6.888979      0.032403      1.807417
  H      -2.030071     -0.684656      1.623136
  H      -1.254347     -2.948933      5.020695
  H      -7.243018     -8.280958     12.989235
  H      -6.198025     -6.849300     12.746783
  H      -7.951769     -6.639096     12.948550
  H      -7.135449     -5.423914     10.897331
  H      -7.805746     -8.066378      8.361897
  H      -8.021990     -7.497397      5.933900
  H      -8.366348     -2.805831      4.968124
  H      -6.641770     -3.046982      4.763087
  H      -9.287288     -0.488181      4.915357
  H      -8.779726      1.921806      4.474651
  H      -5.055799     -1.161098      5.258396
  H      -7.103294     -3.890879      9.205549
  N      -4.568778      3.961991      2.112816
  H      -5.284999      4.680322      2.209645
  H      -4.562608      3.553095      1.180568
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.785075730066
  N      -3.137334      4.407112      4.892723
  Mo     -3.872728      2.984517      3.672385
  N      -4.434843      1.449314      4.863242
  C      -3.376974      0.596328      5.430138
  C      -2.166586      1.434980      5.770946
  N      -1.764767      2.228707      4.582738
  C      -0.976900      3.435601      4.934470
  C      -1.888286      4.431047      5.622785
  C      -1.030089      1.407977      3.586588
  C      -1.517020      1.829149      2.204416
  N      -2.961455      1.817923      2.255715
  H      -1.438592      5.437836      5.609099
  H      -2.050391      4.163662      6.682379
  H      -0.604633      3.860653      3.991992
  H      -0.110235      3.171517      5.562575
  H      -1.117814      1.176142      1.413429
  H      -1.178100      2.852206      1.976487
  H      -1.273510      0.352084      3.754895
  H       0.055960      1.533546      3.717519
  H      -3.734675      0.112587      6.352061
  H      -3.122316     -0.209240      4.718629
  H      -2.427512      2.128197      6.580834
  H      -1.330527      0.802305      6.114137
  C     -11.753047      2.507768      6.921983
  C     -10.386957      3.016130      7.333470
  O     -10.034857      4.186523      7.186110
  N      -9.579128      2.047965      7.890750
  C      -8.236213      2.176770      8.289923
  C      -7.433345      1.026710      8.288714
  C      -6.093292      1.100236      8.649379
  C      -5.555408      2.326173      9.021822
  F      -4.227750      2.384317      9.294287
  C      -6.330812      3.493817      9.049520
  C      -5.735673      4.824515      9.391852
  O      -4.887837      4.964552     10.256560
  C      -6.178476      6.009316      8.504003
  C      -5.884688      5.629533      7.076877
  C      -6.915608      5.283933      6.186154
  C      -6.595206      4.651752      4.991750
  N      -5.322387      4.432698      4.646569
  C      -4.317298      4.843954      5.453896
  C      -4.551603      5.441878      6.693237
  C      -7.680883      3.399350      8.677333
  C       2.124816     -2.539709      7.546456
  C       1.061767     -2.652343      6.473676
  O       0.214349     -1.782198      6.274763
  N       1.138385     -3.819817      5.740486
  C       0.351872     -4.210678      4.642742
  C       0.862226     -5.194719      3.775618
  C       0.137895     -5.606655      2.662031
  C      -1.089574     -5.012066      2.397883
  F      -1.781294     -5.421693      1.303210
  C      -1.639737     -4.047740      3.248318
  C      -2.947138     -3.363236      3.019223
  O      -3.616163     -2.983256      3.972916
  C      -3.376468     -3.047473      1.578188
  C      -3.979987     -1.670051      1.548850
  C      -5.363634     -1.461510      1.595953
  C      -5.828623     -0.161088      1.784682
  N      -5.026037      0.893804      1.952522
  C      -3.687662      0.700755      1.898833
  C      -3.130230     -0.567945      1.641154
  C      -0.911478     -3.670980      4.388564
  C      -7.103417     -7.344287     12.466281
  C      -7.330754     -7.485570     10.974680
  O      -7.548944     -8.563217     10.428035
  N      -7.269059     -6.283924     10.292537
  C      -7.431560     -6.036246      8.921789
  C      -7.730003     -7.044638      7.982648
  C      -7.878357     -6.712532      6.640085
  C      -7.735041     -5.395371      6.225163
  F      -7.893320     -5.140694      4.898729
  C      -7.438096     -4.361329      7.127128
  C      -7.258434     -2.914916      6.787929
  O      -6.971527     -2.109774      7.670397
  C      -7.431300     -2.462671      5.341969
  C      -7.219413     -0.990795      5.139021
  C      -8.280257     -0.107895      4.915981
  C      -7.979782      1.233606      4.665380
  N      -6.742327      1.731502      4.643622
  C      -5.718419      0.896137      4.903903
  C      -5.924444     -0.476342      5.141597
  C      -7.291329     -4.719732      8.477403
  H     -11.666336      1.694038      6.186322
  H     -12.300045      2.115880      7.792028
  H     -12.320856      3.332948      6.481813
  H      -9.937460      1.096792      7.873051
  H      -7.837589      0.063606      7.974576
  H      -5.471393      0.205571      8.617661
  H      -5.605865      6.885864      8.831813
  H      -7.250469      6.212739      8.638244
  H      -7.961366      5.428039      6.454724
  H      -7.358090      4.288929      4.304996
  H      -3.732185      5.675810      7.373171
  H      -8.308004      4.285449      8.683009
  H       3.131239     -2.547808      7.102021
  H       1.979852     -1.602579      8.092051
  H       2.062762     -3.382445      8.250500
  H       1.931169     -4.422842      5.944595
  H       1.840826     -5.637674      3.972906
  H       0.519308     -6.377100      1.992029
  H      -2.512105     -3.118568      0.905203
  H      -4.099152     -3.817181      1.263464
  H      -6.061733     -2.295269      1.519466
  H      -6.901774      0.044400      1.833613
  H      -2.049832     -0.716744      1.626355
  H      -1.338977     -2.931285      5.058718
  H      -7.168040     -8.333957     12.928069
  H      -6.113188     -6.911821     12.673260
  H      -7.859618     -6.684356     12.916783
  H      -7.075458     -5.460844     10.857313
  H      -7.840976     -8.072504      8.317327
  H      -8.109492     -7.479275      5.900291
  H      -8.428985     -2.772685      4.995159
  H      -6.715405     -3.035484      4.729214
  H      -9.314288     -0.456880      4.905575
  H      -8.784743      1.948834      4.465024
  H      -5.090177     -1.163735      5.269550
  H      -7.059282     -3.915040      9.178543
  N      -4.545918      3.946683      2.109916
  H      -5.258520      4.669102      2.203359
  H      -4.533893      3.539328      1.177162
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.785533734899
  N      -3.120519      4.387703      4.889640
  Mo     -3.865487      2.967420      3.671362
  N      -4.442385      1.439680      4.868985
  C      -3.392606      0.578482      5.437810
  C      -2.174940      1.406416      5.776899
  N      -1.766909      2.197260      4.587749
  C      -0.969783      3.397513      4.943220
  C      -1.875745      4.400826      5.626954
  C      -1.032639      1.369628      3.596983
  C      -1.507823      1.792333      2.211866
  N      -2.952014      1.794931      2.256705
  H      -1.417076      5.403568      5.616061
  H      -2.046674      4.134634      6.685547
  H      -0.589524      3.819191      4.002401
  H      -0.108824      3.124449      5.575082
  H      -1.111080      1.133653      1.424309
  H      -1.158408      2.811657      1.982758
  H      -1.287100      0.316592      3.765291
  H       0.053450      1.485371      3.735920
  H      -3.753484      0.100717      6.361622
  H      -3.146545     -0.231927      4.728438
  H      -2.428602      2.102187      6.586837
  H      -1.344189      0.765822      6.117873
  C     -11.681645      2.427205      6.899689
  C     -10.326782      2.958603      7.318881
  O      -9.991811      4.133496      7.168018
  N      -9.507124      2.005304      7.884042
  C      -8.168232      2.155172      8.288615
  C      -7.351718      1.015070      8.303802
  C      -6.013453      1.109386      8.667276
  C      -5.491636      2.345889      9.026673
  F      -4.164810      2.425195      9.298534
  C      -6.282250      3.503329      9.042051
  C      -5.706165      4.844149      9.379395
  O      -4.868948      4.999876     10.251555
  C      -6.160322      6.018966      8.484949
  C      -5.865940      5.635982      7.058675
  C      -6.896330      5.293760      6.165748
  C      -6.576174      4.659198      4.973077
  N      -5.303562      4.433284      4.630730
  C      -4.298454      4.838248      5.441713
  C      -4.532794      5.441419      6.678784
  C      -7.629469      3.388512      8.666166
  C       2.052068     -2.398807      7.556394
  C       0.997264     -2.544271      6.479544
  O       0.143069     -1.686111      6.256791
  N       1.087848     -3.726348      5.772718
  C       0.310755     -4.145464      4.678240
  C       0.844198     -5.122513      3.817640
  C       0.128491     -5.560253      2.708040
  C      -1.112755     -4.996819      2.441227
  F      -1.796838     -5.430037      1.350989
  C      -1.684872     -4.039690      3.285443
  C      -3.005804     -3.384418      3.047610
  O      -3.695747     -3.029598      3.995506
  C      -3.423925     -3.069832      1.602395
  C      -4.009916     -1.684933      1.569160
  C      -5.391222     -1.461292      1.625946
  C      -5.840713     -0.155598      1.812505
  N      -5.024936      0.890826      1.969917
  C      -3.689040      0.683352      1.907277
  C      -3.146686     -0.592510      1.650641
  C      -0.966224     -3.639279      4.423227
  C      -7.051827     -7.387864     12.415676
  C      -7.313563     -7.514729     10.928421
  O      -7.561328     -8.584724     10.379448
  N      -7.247290     -6.309565     10.253278
  C      -7.436128     -6.049025      8.888325
  C      -7.774067     -7.044598      7.949185
  C      -7.948784     -6.699081      6.613234
  C      -7.793686     -5.381139      6.205084
  F      -7.980566     -5.113247      4.884979
  C      -7.456516     -4.359817      7.107334
  C      -7.260253     -2.913625      6.776006
  O      -6.927553     -2.123670      7.656219
  C      -7.477668     -2.443951      5.342090
  C      -7.250150     -0.974224      5.141919
  C      -8.301338     -0.080417      4.917207
  C      -7.987728      1.257339      4.664553
  N      -6.745503      1.743053      4.643329
  C      -5.730411      0.897195      4.906217
  C      -5.949637     -0.472625      5.145428
  C      -7.282825     -4.731732      8.450683
  H     -11.576746      1.611072      6.169034
  H     -12.229417      2.031744      7.767555
  H     -12.258653      3.241056      6.450521
  H      -9.849599      1.048312      7.864922
  H      -7.742179      0.043064      7.999531
  H      -5.381017      0.221802      8.647224
  H      -5.597282      6.903832      8.806851
  H      -7.234351      6.211521      8.620240
  H      -7.941526      5.442683      6.433415
  H      -7.339088      4.300616      4.284186
  H      -3.713461      5.671135      7.360186
  H      -8.268880      4.265842      8.661932
  H       3.061354     -2.407097      7.118602
  H       1.894847     -1.451630      8.080849
  H       1.992990     -3.226839      8.277846
  H       1.887117     -4.316151      5.989907
  H       1.833649     -5.539428      4.017145
  H       0.527615     -6.326764      2.043925
  H      -2.556710     -3.151693      0.935032
  H      -4.156078     -3.830031      1.286899
  H      -6.098408     -2.288069      1.558689
  H      -6.911042      0.062166      1.869200
  H      -2.068111     -0.752567      1.628311
  H      -1.412092     -2.908302      5.091106
  H      -7.121689     -8.379780     12.871773
  H      -6.050979     -6.971949     12.604461
  H      -7.788233     -6.719911     12.886630
  H      -7.027754     -5.493704     10.819069
  H      -7.894395     -8.073095      8.278676
  H      -8.210526     -7.455735      5.873274
  H      -8.492127     -2.734911      5.029075
  H      -6.793211     -3.022000      4.698878
  H      -9.338763     -0.419240      4.906536
  H      -8.785790      1.979909      4.462877
  H      -5.121760     -1.166961      5.275430
  H      -7.019747     -3.937133      9.152263
  N      -4.513376      3.934991      2.102554
  H      -5.220392      4.663430      2.192526
  H      -4.494206      3.532394      1.167953
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.786029190629
  N      -3.103681      4.367526      4.888868
  Mo     -3.857763      2.951299      3.670813
  N      -4.450498      1.433320      4.877669
  C      -3.410041      0.563687      5.448727
  C      -2.184403      1.379814      5.785901
  N      -1.768941      2.166338      4.595327
  C      -0.962406      3.359485      4.954552
  C      -1.862807      4.371689      5.632644
  C      -1.034955      1.330566      3.610948
  C      -1.498259      1.752575      2.221838
  N      -2.942055      1.771195      2.260467
  H      -1.395514      5.370444      5.621356
  H      -2.041758      4.109593      6.690984
  H      -0.573245      3.777474      4.015621
  H      -0.107976      3.076145      5.590488
  H      -1.105252      1.085016      1.439779
  H      -1.136451      2.766608      1.988080
  H      -1.299018      0.280259      3.780644
  H       0.050971      1.437714      3.757315
  H      -3.774612      0.092439      6.374542
  H      -3.173494     -0.252372      4.742185
  H      -2.431423      2.079328      6.594635
  H      -1.359372      0.731582      6.125763
  C     -11.596428      2.327862      6.855046
  C     -10.256958      2.886888      7.287993
  O      -9.944271      4.068068      7.138293
  N      -9.423940      1.950866      7.861715
  C      -8.091223      2.125197      8.276130
  C      -7.258768      0.997353      8.309367
  C      -5.923818      1.115179      8.678409
  C      -5.421729      2.362794      9.027096
  F      -4.096937      2.466322      9.301443
  C      -6.230323      3.508109      9.029427
  C      -5.678016      4.859049      9.365666
  O      -4.851636      5.030213     10.245466
  C      -6.144200      6.024682      8.466859
  C      -5.848012      5.642792      7.040811
  C      -6.876928      5.306170      6.143942
  C      -6.556259      4.669404      4.952940
  N      -5.283780      4.434279      4.615639
  C      -4.279395      4.833172      5.431085
  C      -4.514346      5.441345      6.665867
  C      -7.572981      3.370069      8.645763
  C       1.968945     -2.264497      7.569694
  C       0.925234     -2.436626      6.485942
  O       0.069813     -1.586271      6.237149
  N       1.026240     -3.632184      5.805071
  C       0.260292     -4.075689      4.711709
  C       0.818202     -5.043174      3.856546
  C       0.113284     -5.505701      2.749862
  C      -1.141565     -4.975013      2.480512
  F      -1.816174     -5.431772      1.394112
  C      -1.737219     -4.027274      3.319254
  C      -3.073356     -3.405076      3.074606
  O      -3.780602     -3.073538      4.017475
  C      -3.482989     -3.090539      1.626030
  C      -4.047822     -1.696579      1.591598
  C      -5.426055     -1.453974      1.657605
  C      -5.856747     -0.142192      1.843180
  N      -5.024748      0.893265      1.990560
  C      -3.691997      0.667479      1.919026
  C      -3.168346     -0.616722      1.663429
  C      -1.029794     -3.603655      4.455475
  C      -6.997283     -7.430653     12.367706
  C      -7.292794     -7.542481     10.885451
  O      -7.569206     -8.604481     10.334597
  N      -7.222263     -6.333724     10.217507
  C      -7.437681     -6.059884      8.859093
  C      -7.813357     -7.042314      7.920722
  C      -8.014644     -6.682667      6.592199
  C      -7.849667     -5.363833      6.190881
  F      -8.065078     -5.082263      4.877855
  C      -7.473758     -4.355667      7.092480
  C      -7.262366     -2.909524      6.769347
  O      -6.884196     -2.135941      7.645768
  C      -7.523345     -2.421911      5.348886
  C      -7.280509     -0.954491      5.151183
  C      -8.322305     -0.049656      4.927172
  C      -7.996773      1.284405      4.672430
  N      -6.749756      1.758193      4.650268
  C      -5.743143      0.901670      4.913408
  C      -5.974695     -0.465707      5.153041
  C      -7.272944     -4.741728      8.428042
  H     -11.466969      1.512185      6.127638
  H     -12.146236      1.923503      7.717520
  H     -12.184379      3.128894      6.397141
  H      -9.746712      0.987108      7.837879
  H      -7.631583      0.016177      8.012430
  H      -5.277734      0.237100      8.670175
  H      -5.591061      6.916922      8.785821
  H      -7.220217      6.205679      8.603913
  H      -7.921958      5.460164      6.409051
  H      -7.318784      4.315659      4.261159
  H      -3.695607      5.665776      7.349685
  H      -8.226532      4.236834      8.630028
  H       2.982507     -2.277323      7.141977
  H       1.802709     -1.307574      8.073368
  H       1.906363     -3.077998      8.307168
  H       1.828915     -4.212010      6.036693
  H       1.817932     -5.433441      4.058538
  H       0.531453     -6.266690      2.091129
  H      -2.615822     -3.185763      0.961230
  H      -4.228494     -3.838193      1.312382
  H      -6.144172     -2.271927      1.599020
  H      -6.923438      0.090466      1.908318
  H      -2.092314     -0.791817      1.633593
  H      -1.495895     -2.884715      5.123000
  H      -7.071919     -8.424985     12.817761
  H      -5.986761     -7.030617     12.538370
  H      -7.713780     -6.755760     12.859086
  H      -6.977429     -5.525464     10.783872
  H      -7.941522     -8.071652      8.244742
  H      -8.305497     -7.428910      5.852478
  H      -8.552364     -2.695253      5.069369
  H      -6.870111     -3.004361      4.677477
  H      -9.363149     -0.378213      4.917965
  H      -8.788770      2.013823      4.471421
  H      -5.152219     -1.166178      5.282557
  H      -6.979699     -3.957668      9.129473
  N      -4.473459      3.929649      2.095504
  H      -5.172592      4.666241      2.181466
  H      -4.446985      3.533877      1.158224
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.786528980720
  N      -3.085410      4.346419      4.884834
  Mo     -3.845249      2.935345      3.664469
  N      -4.451530      1.426757      4.880201
  C      -3.420612      0.550482      5.454594
  C      -2.187724      1.355754      5.791387
  N      -1.765282      2.137433      4.599365
  C      -0.951562      3.324784      4.961335
  C      -1.847518      4.345256      5.633576
  C      -1.031762      1.293473      3.620950
  C      -1.484233      1.714730      2.227498
  N      -2.927620      1.750042      2.260160
  H      -1.373456      5.340833      5.618306
  H      -2.032202      4.089877      6.692550
  H      -0.554140      3.739555      4.024246
  H      -0.103333      3.031564      5.600899
  H      -1.095643      1.037383      1.451432
  H      -1.109196      2.722678      1.987901
  H      -1.302421      0.245007      3.792772
  H       0.053960      1.394263      3.772940
  H      -3.790062      0.084688      6.381472
  H      -3.192286     -0.270798      4.750982
  H      -2.430550      2.059285      6.597962
  H      -1.367135      0.702108      6.131265
  C     -11.530425      2.241662      6.837236
  C     -10.204030      2.826279      7.277852
  O      -9.910893      4.011957      7.123240
  N      -9.359431      1.907878      7.861935
  C      -8.030632      2.103224      8.278816
  C      -7.186591      0.984833      8.330671
  C      -5.853484      1.121925      8.699612
  C      -5.365215      2.379166      9.032097
  F      -4.041689      2.502290      9.305203
  C      -6.186844      3.515582      9.018738
  C      -5.651983      4.873368      9.348418
  O      -4.833701      5.058832     10.233707
  C      -6.127584      6.029492      8.445032
  C      -5.829267      5.647590      7.020074
  C      -6.856036      5.315426      6.119400
  C      -6.534425      4.675731      4.929885
  N      -5.261979      4.431236      4.598199
  C      -4.259077      4.826413      5.417949
  C      -4.495075      5.439431      6.650348
  C      -7.526239      3.358966      8.631560
  C       1.856425     -2.161374      7.605162
  C       0.832486     -2.347429      6.504778
  O      -0.019527     -1.500804      6.230819
  N       0.945814     -3.549993      5.840283
  C       0.198839     -4.006840      4.738503
  C       0.786973     -4.958263      3.886399
  C       0.101618     -5.438402      2.774855
  C      -1.164722     -4.939975      2.497854
  F      -1.821312     -5.414944      1.408322
  C      -1.789879     -4.007530      3.332526
  C      -3.141474     -3.420951      3.079365
  O      -3.866728     -3.115407      4.016726
  C      -3.543391     -3.103346      1.628121
  C      -4.086270     -1.699936      1.598125
  C      -5.460719     -1.435660      1.671182
  C      -5.870622     -0.117904      1.861029
  N      -5.020479      0.904262      2.003017
  C      -3.691479      0.657172      1.923341
  C      -3.188979     -0.635007      1.666297
  C      -1.101480     -3.566591      4.474220
  C      -6.958719     -7.463625     12.336976
  C      -7.272508     -7.565741     10.857497
  O      -7.564722     -8.622853     10.305150
  N      -7.199063     -6.354571     10.194411
  C      -7.430046     -6.072328      8.840182
  C      -7.826089     -7.046839      7.902054
  C      -8.042926     -6.677807      6.578354
  C      -7.873910     -5.358103      6.181717
  F      -8.105627     -5.067974      4.873046
  C      -7.476526     -4.357996      7.082892
  C      -7.256672     -2.911419      6.765850
  O      -6.850811     -2.149519      7.639677
  C      -7.547292     -2.412385      5.354604
  C      -7.294769     -0.946775      5.154569
  C      -8.330656     -0.035858      4.928104
  C      -7.999354      1.295891      4.670277
  N      -6.749316      1.763546      4.649425
  C      -5.747790      0.901198      4.914245
  C      -5.985909     -0.464988      5.154743
  C      -7.259822     -4.753287      8.413382
  H     -11.380086      1.423224      6.116626
  H     -12.081235      1.832930      7.697170
  H     -12.127889      3.029364      6.368651
  H      -9.666186      0.938775      7.839708
  H      -7.546473     -0.004325      8.044267
  H      -5.194323      0.253176      8.703781
  H      -5.580814      6.926576      8.762295
  H      -7.204930      6.202421      8.583692
  H      -7.901543      5.473762      6.380334
  H      -7.296383      4.325280      4.235868
  H      -3.677151      5.659974      7.336387
  H      -8.189538      4.218123      8.601532
  H       2.877787     -2.177195      7.196258
  H       1.679962     -1.199337      8.095647
  H       1.782172     -2.967068      8.350149
  H       1.747909     -4.124160      6.088459
  H       1.794806     -5.323308      4.095467
  H       0.543624     -6.189054      2.119726
  H      -2.677961     -3.210517      0.963714
  H      -4.302988     -3.836813      1.315353
  H      -6.191016     -2.243159      1.616748
  H      -6.933000      0.130902      1.934571
  H      -2.116208     -0.828525      1.630610
  H      -1.592428     -2.864378      5.142496
  H      -7.035923     -8.459921     12.782390
  H      -5.943260     -7.072159     12.498456
  H      -7.664032     -6.785773     12.840519
  H      -6.940099     -5.551132     10.761398
  H      -7.957465     -8.077150      8.221970
  H      -8.349197     -7.417648      5.838237
  H      -8.584494     -2.676911      5.098047
  H      -6.914134     -2.998395      4.666804
  H      -9.373801     -0.358198      4.919750
  H      -8.788760      2.027830      4.468236
  H      -5.165258     -1.167083      5.285663
  H      -6.949313     -3.975957      9.114958
  N      -4.419531      3.933272      2.083284
  H      -5.109487      4.679210      2.163416
  H      -4.382705      3.548194      1.141811
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.787040276744
  N      -3.073827      4.334701      4.887126
  Mo     -3.828927      2.921109      3.667599
  N      -4.446481      1.423132      4.893695
  C      -3.422278      0.547186      5.478904
  C      -2.188397      1.349404      5.818119
  N      -1.758305      2.122006      4.622614
  C      -0.943383      3.309077      4.982694
  C      -1.840483      4.336389      5.643338
  C      -1.020785      1.267837      3.655040
  C      -1.458683      1.683843      2.254696
  N      -2.901540      1.732215      2.275738
  H      -1.363884      5.330711      5.622070
  H      -2.031463      4.090161      6.703299
  H      -0.537893      3.717699      4.046327
  H      -0.100990      3.014460      5.629253
  H      -1.069952      0.997552      1.486464
  H      -1.072676      2.686528      2.010780
  H      -1.296277      0.221324      3.831671
  H       0.064052      1.365194      3.815365
  H      -3.798724      0.087118      6.405987
  H      -3.193142     -0.279226      4.781276
  H      -2.433940      2.058971      6.618598
  H      -1.370753      0.696174      6.164681
  C     -11.490854      2.178782      6.839209
  C     -10.174496      2.787595      7.278017
  O      -9.903825      3.978715      7.123554
  N      -9.312679      1.884830      7.860923
  C      -7.985940      2.102407      8.272694
  C      -7.125813      0.996536      8.331478
  C      -5.794711      1.154979      8.699459
  C      -5.324743      2.420925      9.024951
  F      -4.003388      2.565130      9.298863
  C      -6.162649      3.545566      9.002397
  C      -5.649359      4.911567      9.326353
  O      -4.838938      5.114344     10.215777
  C      -6.134595      6.053636      8.412081
  C      -5.828820      5.661198      6.992132
  C      -6.849829      5.323310      6.087673
  C      -6.521536      4.675285      4.903969
  N      -5.247232      4.426103      4.581827
  C      -4.249301      4.824933      5.406744
  C      -4.492842      5.447522      6.632744
  C      -7.498922      3.368093      8.614195
  C       1.766308     -2.101391      7.611060
  C       0.756322     -2.297666      6.499684
  O      -0.087345     -1.450495      6.201804
  N       0.870084     -3.509348      5.853897
  C       0.133107     -3.974441      4.748327
  C       0.735915     -4.920016      3.900539
  C       0.060703     -5.411101      2.787716
  C      -1.210923     -4.929040      2.505804
  F      -1.858448     -5.416625      1.416567
  C      -1.850844     -4.002391      3.335863
  C      -3.211335     -3.437219      3.077060
  O      -3.951831     -3.156952      4.010381
  C      -3.606256     -3.110605      1.625128
  C      -4.120078     -1.695443      1.602167
  C      -5.489143     -1.404527      1.678369
  C      -5.873925     -0.080597      1.876391
  N      -5.003266      0.923940      2.020818
  C      -3.679107      0.651623      1.936885
  C      -3.201272     -0.648841      1.674719
  C      -1.171263     -3.549080      4.478413
  C      -6.929713     -7.496704     12.315893
  C      -7.246527     -7.592540     10.836527
  O      -7.541230     -8.647249     10.280781
  N      -7.173030     -6.378837     10.178055
  C      -7.408496     -6.091146      8.825667
  C      -7.808219     -7.061841      7.885072
  C      -8.029685     -6.687048      6.563661
  C      -7.861761     -5.365847      6.171759
  F      -8.098354     -5.070513      4.865000
  C      -7.460092     -4.369503      7.075200
  C      -7.239391     -2.921600      6.763575
  O      -6.822470     -2.165781      7.637179
  C      -7.545389     -2.415376      5.357755
  C      -7.291637     -0.949986      5.158575
  C      -8.325818     -0.039953      4.921651
  C      -7.993913      1.291613      4.662926
  N      -6.743639      1.759779      4.650078
  C      -5.743804      0.898398      4.923984
  C      -5.983218     -0.467503      5.167109
  C      -7.238781     -4.770523      8.403306
  H     -11.326029      1.362382      6.119461
  H     -12.033747      1.760286      7.699581
  H     -12.102736      2.955248      6.370492
  H      -9.602040      0.910352      7.838436
  H      -7.471145      0.000628      8.050181
  H      -5.119697      0.298044      8.709799
  H      -5.596620      6.958197      8.723741
  H      -7.213815      6.217560      8.547385
  H      -7.897167      5.483883      6.340194
  H      -7.279698      4.321339      4.207634
  H      -3.678823      5.671485      7.322326
  H      -8.173935      4.217807      8.575797
  H       2.793172     -2.127998      7.216593
  H       1.588624     -1.131935      8.086300
  H       1.678195     -2.896647      8.365726
  H       1.666770     -4.084253      6.117571
  H       1.747420     -5.272222      4.114039
  H       0.514242     -6.158040      2.136203
  H      -2.743977     -3.231805      0.959545
  H      -4.382300     -3.826042      1.311579
  H      -6.234625     -2.197818      1.620980
  H      -6.930982      0.187818      1.954482
  H      -2.132622     -0.863898      1.637167
  H      -1.672771     -2.850442      5.142939
  H      -7.006192     -8.495100     12.756801
  H      -5.913943     -7.105929     12.477434
  H      -7.633703     -6.820999     12.824226
  H      -6.911840     -5.577918     10.747546
  H      -7.938842     -8.093470      8.201011
  H      -8.338624     -7.423658      5.821354
  H      -8.585180     -2.679205      5.111325
  H      -6.919779     -3.000173      4.661775
  H      -9.369018     -0.362331      4.906405
  H      -8.782750      2.021792      4.452813
  H      -5.162456     -1.168207      5.304316
  H      -6.924501     -3.996581      9.107002
  N      -4.361810      3.931858      2.077170
  H      -5.047854      4.682592      2.146923
  H      -4.310585      3.553447      1.133621
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.787584793095
  N      -3.066097      4.324712      4.886710
  Mo     -3.809772      2.905886      3.667908
  N      -4.433595      1.417674      4.904452
  C      -3.412531      0.546717      5.502919
  C      -2.182251      1.352370      5.845582
  N      -1.745259      2.113821      4.645889
  C      -0.934394      3.305113      4.999967
  C      -1.836487      4.335945      5.648697
  C      -1.002438      1.250015      3.690245
  C      -1.426575      1.656746      2.282530
  N      -2.868505      1.715285      2.291733
  H      -1.361959      5.331125      5.619995
  H      -2.030843      4.098711      6.709962
  H      -0.523757      3.707491      4.063271
  H      -0.095372      3.016798      5.653895
  H      -1.036848      0.960286      1.523979
  H      -1.031650      2.654369      2.033156
  H      -1.279271      0.204761      3.873549
  H       0.081465      1.347461      3.857047
  H      -3.796005      0.090636      6.429136
  H      -3.174941     -0.283108      4.812158
  H      -2.435953      2.068446      6.637666
  H      -1.366039      0.703984      6.202758
  C     -11.471504      2.130730      6.862252
  C     -10.160941      2.758125      7.292453
  O      -9.905110      3.951571      7.130080
  N      -9.286994      1.869008      7.878751
  C      -7.960960      2.104069      8.282612
  C      -7.088346      1.007935      8.349503
  C      -5.759430      1.184569      8.717615
  C      -5.304148      2.458116      9.033678
  F      -3.985470      2.617940      9.311488
  C      -6.153352      3.573621      8.997289
  C      -5.656042      4.947558      9.308096
  O      -4.851082      5.168735     10.198700
  C      -6.149473      6.074022      8.378759
  C      -5.835945      5.666730      6.964728
  C      -6.850770      5.319493      6.057653
  C      -6.514562      4.663080      4.879793
  N      -5.238219      4.412806      4.566314
  C      -4.245301      4.818825      5.395378
  C      -4.498230      5.450402      6.614505
  C      -7.487255      3.378567      8.609535
  C       1.687078     -2.064554      7.604448
  C       0.691148     -2.268764      6.482270
  O      -0.144964     -1.421722      6.163290
  N       0.806748     -3.486723      5.850105
  C       0.079402     -3.954907      4.739009
  C       0.693787     -4.895210      3.893878
  C       0.027368     -5.392216      2.778717
  C      -1.247900     -4.921775      2.492786
  F      -1.886966     -5.417691      1.402449
  C      -1.899586     -4.000851      3.319832
  C      -3.269014     -3.458058      3.058523
  O      -4.020166     -3.199592      3.989884
  C      -3.659746     -3.117025      1.608860
  C      -4.143344     -1.690033      1.597042
  C      -5.506371     -1.373095      1.675559
  C      -5.866476     -0.044756      1.889591
  N      -4.976353      0.941025      2.041596
  C      -3.657281      0.645678      1.949159
  C      -3.203790     -0.661603      1.678602
  C      -1.226481     -3.538545      4.463086
  C      -6.933641     -7.508986     12.312877
  C      -7.236518     -7.604680     10.830616
  O      -7.519055     -8.660566     10.270758
  N      -7.164797     -6.389347     10.174536
  C      -7.391779     -6.101552      8.820638
  C      -7.776122     -7.074503      7.875601
  C      -7.989209     -6.700126      6.552700
  C      -7.827714     -5.377358      6.163505
  F      -8.055090     -5.082785      4.855021
  C      -7.441484     -4.378539      7.071132
  C      -7.228047     -2.928918      6.761851
  O      -6.818713     -2.171252      7.637091
  C      -7.530185     -2.423626      5.354455
  C      -7.278009     -0.958065      5.156936
  C      -8.312391     -0.050783      4.910159
  C      -7.980340      1.282067      4.654946
  N      -6.730632      1.751906      4.651493
  C      -5.730863      0.893119      4.932137
  C      -5.971380     -0.473251      5.175973
  C      -7.228874     -4.779294      8.400805
  H     -11.298603      1.310860      6.148663
  H     -12.006966      1.711817      7.727101
  H     -12.093639      2.896711      6.389821
  H      -9.564953      0.891056      7.862907
  H      -7.423353      0.006221      8.075176
  H      -5.070939      0.338466      8.738206
  H      -5.617995      6.985345      8.682213
  H      -7.229905      6.232445      8.509013
  H      -7.900501      5.479721      6.301081
  H      -7.268823      4.302634      4.182606
  H      -3.688743      5.681616      7.307174
  H      -8.169796      4.221569      8.559986
  H       2.718955     -2.098585      7.223817
  H       1.507307     -1.089974      8.068151
  H       1.586660     -2.852330      8.365401
  H       1.596693     -4.063709      6.128741
  H       1.707545     -5.238727      4.110855
  H       0.489583     -6.134805      2.128363
  H      -2.803118     -3.250920      0.938401
  H      -4.452860     -3.812725      1.294695
  H      -6.266799     -2.151294      1.610172
  H      -6.917848      0.242302      1.973494
  H      -2.139343     -0.897065      1.640341
  H      -1.734702     -2.839332      5.121867
  H      -7.006134     -8.508848     12.751171
  H      -5.922434     -7.110467     12.484038
  H      -7.647056     -6.839836     12.816678
  H      -6.914346     -5.587637     10.747610
  H      -7.901887     -8.107392      8.189056
  H      -8.286098     -7.438239      5.807004
  H      -8.567562     -2.692276      5.103459
  H      -6.898671     -3.006172      4.661731
  H      -9.354956     -0.374589      4.886645
  H      -8.768230      2.010993      4.437563
  H      -5.151171     -1.173531      5.318308
  H      -6.926133     -4.003818      9.107939
  N      -4.305945      3.933572      2.071396
  H      -4.991395      4.685768      2.131826
  H      -4.244229      3.559674      1.126622
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.788095754553
  N      -3.060998      4.315756      4.884145
  Mo     -3.800303      2.890038      3.672137
  N      -4.426690      1.410411      4.921138
  C      -3.404786      0.543209      5.526538
  C      -2.177614      1.353323      5.867017
  N      -1.738475      2.104199      4.661904
  C      -0.928842      3.299597      5.005668
  C      -1.832237      4.334314      5.646624
  C      -0.994675      1.231065      3.715525
  C      -1.409934      1.627955      2.302998
  N      -2.850621      1.695945      2.306426
  H      -1.358894      5.329844      5.612125
  H      -2.026027      4.103053      6.709307
  H      -0.517615      3.693977      4.066138
  H      -0.089730      3.021051      5.663949
  H      -1.022194      0.922481      1.551975
  H      -1.008323      2.621446      2.048636
  H      -1.275320      0.188012      3.906432
  H       0.088962      1.326288      3.885751
  H      -3.789876      0.090253      6.453519
  H      -3.161147     -0.288112      4.839833
  H      -2.434243      2.074837      6.652972
  H      -1.362549      0.707629      6.230770
  C     -11.420854      2.096455      6.838781
  C     -10.119125      2.739368      7.271150
  O      -9.874710      3.934590      7.105277
  N      -9.237509      1.860378      7.862611
  C      -7.914897      2.110409      8.268833
  C      -7.030116      1.023968      8.338486
  C      -5.705228      1.216729      8.713682
  C      -5.266256      2.495594      9.031405
  F      -3.951151      2.667868      9.317764
  C      -6.126678      3.601270      8.989130
  C      -5.646469      4.984211      9.295917
  O      -4.845349      5.219090     10.185788
  C      -6.150031      6.099081      8.355037
  C      -5.835502      5.676121      6.945074
  C      -6.849043      5.321911      6.039572
  C      -6.510617      4.656213      4.867303
  N      -5.234099      4.403273      4.557562
  C      -4.241678      4.813083      5.386200
  C      -4.498041      5.454771      6.598559
  C      -7.457112      3.390469      8.596704
  C       1.594754     -2.006812      7.613192
  C       0.610325     -2.226365      6.484625
  O      -0.229691     -1.388251      6.152816
  N       0.738935     -3.447858      5.861433
  C       0.021204     -3.924264      4.747117
  C       0.648773     -4.856623      3.902468
  C      -0.009896     -5.360778      2.786085
  C      -1.290298     -4.905480      2.498878
  F      -1.921674     -5.408168      1.407238
  C      -1.954382     -3.993193      3.325082
  C      -3.331230     -3.474159      3.059284
  O      -4.097508     -3.245691      3.986811
  C      -3.717217     -3.126816      1.610892
  C      -4.174028     -1.691239      1.604022
  C      -5.531333     -1.353271      1.687838
  C      -5.870034     -0.021746      1.915381
  N      -4.963993      0.947449      2.071324
  C      -3.649979      0.633833      1.965997
  C      -3.217106     -0.678245      1.688417
  C      -1.288252     -3.522886      4.468915
  C      -6.920076     -7.547371     12.293085
  C      -7.218892     -7.637181     10.809992
  O      -7.497175     -8.691104     10.244588
  N      -7.148901     -6.418507     10.159551
  C      -7.373818     -6.124903      8.806595
  C      -7.753501     -7.094678      7.856132
  C      -7.964553     -6.715643      6.534490
  C      -7.805385     -5.390656      6.151754
  F      -8.031044     -5.090866      4.844590
  C      -7.424279     -4.394625      7.064957
  C      -7.214465     -2.943640      6.761002
  O      -6.807273     -2.187256      7.638737
  C      -7.518864     -2.431750      5.357017
  C      -7.270215     -0.964722      5.169538
  C      -8.306275     -0.059089      4.922579
  C      -7.972932      1.275390      4.673644
  N      -6.724127      1.745521      4.672210
  C      -5.723132      0.888316      4.952003
  C      -5.965045     -0.478319      5.195432
  C      -7.214020     -4.800502      8.393310
  H     -11.236376      1.275458      6.129789
  H     -11.954768      1.676198      7.703757
  H     -12.049115      2.853994      6.360874
  H      -9.504673      0.879459      7.846960
  H      -7.354396      0.018839      8.062871
  H      -5.007423      0.378774      8.740938
  H      -5.625022      7.017823      8.646508
  H      -7.231145      6.252263      8.483532
  H      -7.899094      5.484844      6.279452
  H      -7.264189      4.292171      4.171277
  H      -3.690149      5.691884      7.291326
  H      -8.147588      4.226429      8.542732
  H       2.629677     -2.034385      7.240656
  H       1.403373     -1.031094      8.069525
  H       1.494675     -2.791055      8.377739
  H       1.529076     -4.019027      6.150340
  H       1.666365     -5.187681      4.120337
  H       0.461539     -6.096431      2.134609
  H      -2.863786     -3.273131      0.938633
  H      -4.523192     -3.807000      1.296303
  H      -6.304549     -2.118066      1.618343
  H      -6.916148      0.281145      2.007038
  H      -2.155929     -0.927743      1.647764
  H      -1.804105     -2.824956      5.122658
  H      -6.989355     -8.549339     12.726911
  H      -5.910906     -7.145469     12.467905
  H      -7.637571     -6.883624     12.798020
  H      -6.902793     -5.618815     10.737216
  H      -7.877761     -8.129057      8.164744
  H      -8.258192     -7.451237      5.785236
  H      -8.556174     -2.700789      5.105965
  H      -6.886970     -3.007183      4.658950
  H      -9.347990     -0.384373      4.894685
  H      -8.759226      2.006114      4.456388
  H      -5.146779     -1.181469      5.337428
  H      -6.915668     -4.027133      9.104563
  N      -4.276258      3.923741      2.071832
  H      -4.962753      4.675450      2.126328
  H      -4.209816      3.547889      1.128078
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.788531471629
  N      -3.068776      4.326875      4.892860
  Mo     -3.781990      2.888461      3.683907
  N      -4.401995      1.413537      4.946474
  C      -3.374290      0.564939      5.569538
  C      -2.162251      1.396156      5.911740
  N      -1.719772      2.129828      4.698716
  C      -0.924291      3.338480      5.026467
  C      -1.840534      4.371467      5.654215
  C      -0.966593      1.245961      3.769211
  C      -1.370044      1.622292      2.346869
  N      -2.810183      1.696528      2.338334
  H      -1.379536      5.372240      5.606319
  H      -2.029314      4.151430      6.720186
  H      -0.514745      3.724307      4.082803
  H      -0.083251      3.082285      5.691778
  H      -0.980239      0.903080      1.610202
  H      -0.962494      2.610716      2.082379
  H      -1.242708      0.203623      3.973631
  H       0.115726      1.348368      3.944387
  H      -3.763192      0.113867      6.495584
  H      -3.107508     -0.267459      4.892865
  H      -2.436385      2.127019      6.682824
  H      -1.344727      0.765146      6.294298
  C     -11.417054      2.069626      6.812300
  C     -10.123233      2.728058      7.243867
  O      -9.885435      3.922302      7.063108
  N      -9.241082      1.863086      7.856392
  C      -7.923424      2.127683      8.270013
  C      -7.030053      1.048808      8.355439
  C      -5.711637      1.257140      8.744236
  C      -5.287347      2.542185      9.056980
  F      -3.977674      2.723892      9.360848
  C      -6.154318      3.640386      8.993770
  C      -5.686995      5.032077      9.287243
  O      -4.889420      5.284012     10.174851
  C      -6.192618      6.131155      8.325920
  C      -5.867338      5.688349      6.923885
  C      -6.872778      5.318822      6.016232
  C      -6.522064      4.642291      4.852866
  N      -5.242962      4.392682      4.554270
  C      -4.257555      4.816722      5.384735
  C      -4.527097      5.469562      6.587414
  C      -7.479485      3.414657      8.589772
  C       1.537728     -2.106030      7.587126
  C       0.562869     -2.297344      6.445987
  O      -0.267545     -1.446875      6.121221
  N       0.687972     -3.507986      5.800824
  C      -0.026031     -3.956378      4.672000
  C       0.600831     -4.877339      3.813967
  C      -0.056359     -5.360573      2.687871
  C      -1.335029     -4.896988      2.405379
  F      -1.965887     -5.384387      1.306392
  C      -1.997727     -3.994763      3.243398
  C      -3.378606     -3.484769      2.986951
  O      -4.147965     -3.282887      3.918763
  C      -3.766265     -3.103748      1.549390
  C      -4.188824     -1.657980      1.576462
  C      -5.539149     -1.294324      1.663056
  C      -5.853082      0.036957      1.926707
  N      -4.927466      0.982223      2.105314
  C      -3.619290      0.646425      1.987322
  C      -3.210777     -0.667143      1.688432
  C      -1.331446     -3.542633      4.394518
  C      -6.995912     -7.525090     12.360238
  C      -7.236332     -7.631024     10.867862
  O      -7.470678     -8.694162     10.299895
  N      -7.167050     -6.415063     10.211671
  C      -7.347381     -6.134573      8.849292
  C      -7.667890     -7.118830      7.891577
  C      -7.836356     -6.753809      6.560037
  C      -7.692341     -5.427823      6.174227
  F      -7.874088     -5.141397      4.857654
  C      -7.370200     -4.417416      7.094566
  C      -7.182542     -2.964944      6.786372
  O      -6.832939     -2.190982      7.673793
  C      -7.440088     -2.469453      5.367257
  C      -7.213815     -0.998290      5.181753
  C      -8.263003     -0.109872      4.925043
  C      -7.945498      1.230163      4.682017
  N      -6.704269      1.718419      4.690872
  C      -5.690973      0.877976      4.975773
  C      -5.917001     -0.492210      5.219060
  C      -7.202817     -4.809589      8.432991
  H     -11.221085      1.238336      6.118637
  H     -11.954264      1.660235      7.680442
  H     -12.046622      2.815342      6.317740
  H      -9.502047      0.880396      7.852432
  H      -7.345311      0.040002      8.081739
  H      -5.005382      0.427445      8.788305
  H      -5.673186      7.056519      8.606169
  H      -7.274827      6.282773      8.444081
  H      -7.925717      5.478203      6.245655
  H      -7.269801      4.267186      4.156372
  H      -3.725831      5.721301      7.283109
  H      -8.173835      4.246055      8.518992
  H       2.575626     -2.132470      7.222841
  H       1.348598     -1.138477      8.061385
  H       1.426214     -2.905088      8.334552
  H       1.467716     -4.093234      6.089621
  H       1.615908     -5.217332      4.029627
  H       0.412580     -6.087205      2.024557
  H      -2.923404     -3.256265      0.865038
  H      -4.591878     -3.756787      1.229354
  H      -6.327991     -2.040333      1.570931
  H      -6.893084      0.357216      2.028749
  H      -2.153685     -0.934044      1.648378
  H      -1.845153     -2.847359      5.052892
  H      -7.058700     -8.525380     12.798896
  H      -6.003197     -7.099092     12.569021
  H      -7.746675     -6.874692     12.833156
  H      -6.961124     -5.606813     10.793121
  H      -7.781010     -8.153785      8.202490
  H      -8.084440     -7.500887      5.805761
  H      -8.461596     -2.760758      5.078580
  H      -6.770312     -3.034857      4.697271
  H      -9.299020     -0.450910      4.887368
  H      -8.738968      1.951965      4.460177
  H      -5.092079     -1.187292      5.367299
  H      -6.950660     -4.024529      9.149445
  N      -4.230327      3.933098      2.079138
  H      -4.923530      4.679280      2.121143
  H      -4.148368      3.556795      1.136368
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.788989497885
  N      -3.056000      4.311814      4.890551
  Mo     -3.761018      2.871425      3.679684
  N      -4.386207      1.400835      4.952534
  C      -3.360873      0.557230      5.583592
  C      -2.151298      1.392856      5.923729
  N      -1.703593      2.118119      4.706701
  C      -0.910077      3.328311      5.032402
  C      -1.830014      4.362782      5.654126
  C      -0.944690      1.227123      3.788537
  C      -1.336485      1.591541      2.359662
  N      -2.775810      1.676602      2.343203
  H      -1.370752      5.364188      5.603181
  H      -2.020434      4.146728      6.720810
  H      -0.497971      3.710843      4.088301
  H      -0.071130      3.075289      5.701385
  H      -0.948094      0.860752      1.633746
  H      -0.920057      2.574132      2.086213
  H      -1.224363      0.187277      3.998833
  H       0.136342      1.328596      3.971953
  H      -3.751257      0.111545      6.511379
  H      -3.090287     -0.279584      4.913613
  H      -2.428890      2.130050      6.687357
  H      -1.335675      0.763884      6.314195
  C     -11.387686      1.997172      6.833537
  C     -10.100391      2.673788      7.256882
  O      -9.874420      3.867856      7.061856
  N      -9.211228      1.826318      7.883070
  C      -7.897388      2.109039      8.296111
  C      -6.995566      1.038943      8.400736
  C      -5.679998      1.265242      8.788784
  C      -5.266688      2.558797      9.081403
  F      -3.958428      2.757345      9.382217
  C      -6.142518      3.648256      8.999776
  C      -5.686166      5.048073      9.274616
  O      -4.898774      5.318191     10.165252
  C      -6.196061      6.131302      8.298757
  C      -5.864323      5.680640      6.900702
  C      -6.865447      5.305621      5.990295
  C      -6.508600      4.626297      4.830922
  N      -5.228556      4.376969      4.538044
  C      -4.246970      4.803699      5.371979
  C      -4.521888      5.462585      6.570787
  C      -7.464786      3.404744      8.596363
  C       1.484701     -2.018279      7.553228
  C       0.515155     -2.222719      6.409692
  O      -0.320310     -1.379454      6.078048
  N       0.654038     -3.434311      5.769858
  C      -0.051733     -3.896646      4.640979
  C       0.594828     -4.803329      3.782946
  C      -0.052973     -5.303290      2.658619
  C      -1.342085     -4.869549      2.377289
  F      -1.964963     -5.375888      1.282262
  C      -2.023583     -3.979970      3.214636
  C      -3.417205     -3.505845      2.957796
  O      -4.192200     -3.326367      3.888686
  C      -3.802525     -3.107848      1.524089
  C      -4.200004     -1.655173      1.569794
  C      -5.545115     -1.273567      1.671618
  C      -5.839289      0.058297      1.954167
  N      -4.897660      0.988018      2.131064
  C      -3.595169      0.635779      1.994288
  C      -3.206318     -0.680868      1.684082
  C      -1.367371     -3.513189      4.365539
  C      -7.069888     -7.522891     12.376704
  C      -7.291939     -7.632791     10.881614
  O      -7.521265     -8.697003     10.313641
  N      -7.211820     -6.419054     10.223022
  C      -7.374642     -6.141043      8.858020
  C      -7.685398     -7.126080      7.898421
  C      -7.838182     -6.762735      6.564477
  C      -7.688616     -5.437369      6.178112
  F      -7.856134     -5.152535      4.859333
  C      -7.374756     -4.426583      7.100643
  C      -7.182447     -2.974853      6.793317
  O      -6.839306     -2.201666      7.684495
  C      -7.428332     -2.480059      5.372499
  C      -7.199512     -1.009001      5.186371
  C      -8.247247     -0.119107      4.927816
  C      -7.928365      1.219383      4.683426
  N      -6.686790      1.706952      4.693836
  C      -5.673842      0.864988      4.979557
  C      -5.901247     -0.504358      5.223872
  C      -7.222492     -4.816969      8.441321
  H     -11.182917      1.157283      6.152605
  H     -11.922333      1.596437      7.707317
  H     -12.023593      2.729200      6.326826
  H      -9.461829      0.840916      7.889894
  H      -7.301574      0.023298      8.141566
  H      -4.967830      0.441736      8.846235
  H      -5.686095      7.064644      8.570047
  H      -7.280130      6.274638      8.412794
  H      -7.919141      5.463395      6.216690
  H      -7.253324      4.248246      4.132630
  H      -3.723697      5.717711      7.268723
  H      -8.166817      4.228696      8.511399
  H       2.523777     -2.035760      7.191709
  H       1.284668     -1.051064      8.023896
  H       1.378758     -2.815982      8.302848
  H       1.439582     -4.010107      6.062736
  H       1.617379     -5.120008      3.998494
  H       0.430783     -6.021186      1.996379
  H      -2.965536     -3.268608      0.835620
  H      -4.643756     -3.739758      1.203205
  H      -6.344836     -2.007735      1.578701
  H      -6.873479      0.391017      2.074165
  H      -2.152944     -0.959998      1.634138
  H      -1.897871     -2.833232      5.027160
  H      -7.138587     -8.521810     12.817557
  H      -6.079717     -7.096669     12.596630
  H      -7.826602     -6.870877     12.837853
  H      -7.011843     -5.609540     10.804905
  H      -7.803480     -8.160522      8.209769
  H      -8.078788     -7.510694      5.808596
  H      -8.449590     -2.767983      5.079034
  H      -6.756323     -3.047037      4.706067
  H      -9.283457     -0.459410      4.889955
  H      -8.721107      1.942321      4.461881
  H      -5.077519     -1.199927      5.375093
  H      -6.977242     -4.031190      9.159326
  N      -4.179278      3.925582      2.073177
  H      -4.874006      4.670604      2.110403
  H      -4.091539      3.549826      1.130621
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.789515743776
  N      -3.055057      4.312338      4.888892
  Mo     -3.742020      2.866386      3.674828
  N      -4.366468      1.402616      4.965110
  C      -3.340909      0.569868      5.605319
  C      -2.136969      1.415737      5.942085
  N      -1.686201      2.130550      4.719067
  C      -0.901539      3.347627      5.038380
  C      -1.830115      4.380807      5.651645
  C      -0.917560      1.233002      3.814830
  C      -1.298995      1.578434      2.377491
  N      -2.737561      1.670995      2.353190
  H      -1.378548      5.385207      5.590517
  H      -2.018148      4.174082      6.720669
  H      -0.490138      3.727158      4.092436
  H      -0.062543      3.102195      5.709921
  H      -0.910665      0.832522      1.667136
  H      -0.875251      2.553573      2.088376
  H      -1.193898      0.194825      4.034581
  H       0.161585      1.340544      4.005562
  H      -3.731572      0.128403      6.535282
  H      -3.063032     -0.271854      4.944191
  H      -2.423700      2.161170      6.694043
  H      -1.319767      0.795555      6.344629
  C     -11.342478      1.877848      6.820442
  C     -10.073565      2.588016      7.246610
  O      -9.876258      3.786403      7.047066
  N      -9.166601      1.765691      7.879169
  C      -7.859932      2.079191      8.292090
  C      -6.936819      1.028167      8.403783
  C      -5.627430      1.282577      8.793860
  C      -5.240310      2.586071      9.081806
  F      -3.936761      2.814586      9.384601
  C      -6.137848      3.657993      8.989538
  C      -5.706955      5.066766      9.253391
  O      -4.931703      5.358521     10.148320
  C      -6.225781      6.131761      8.265747
  C      -5.882021      5.678792      6.872217
  C      -6.875247      5.293608      5.957468
  C      -6.507760      4.610522      4.803906
  N      -5.225197      4.364569      4.520827
  C      -4.251039      4.801342      5.358483
  C      -4.535438      5.466766      6.552544
  C      -7.453732      3.385261      8.583767
  C       1.411031     -2.053628      7.558786
  C       0.453933     -2.237384      6.400475
  O      -0.385978     -1.392775      6.081934
  N       0.608617     -3.431467      5.733830
  C      -0.084204     -3.875787      4.589941
  C       0.580578     -4.751716      3.714842
  C      -0.054572     -5.237877      2.577023
  C      -1.350140     -4.820254      2.300412
  F      -1.961501     -5.313904      1.193230
  C      -2.048486     -3.958488      3.153795
  C      -3.451431     -3.504946      2.906202
  O      -4.231628     -3.368216      3.839146
  C      -3.847793     -3.088331      1.479687
  C      -4.217933     -1.628728      1.555766
  C      -5.555752     -1.225832      1.680334
  C      -5.824950      0.104471      1.993567
  N      -4.862977      1.014363      2.170217
  C      -3.568394      0.642830      2.005114
  C      -3.205288     -0.675691      1.674061
  C      -1.404667     -3.506158      4.317116
  C      -7.151323     -7.506143     12.422783
  C      -7.346038     -7.622146     10.923879
  O      -7.560948     -8.689210     10.355357
  N      -7.257592     -6.410668     10.262804
  C      -7.396719     -6.137628      8.894230
  C      -7.684694     -7.126913      7.932380
  C      -7.814859     -6.767729      6.594678
  C      -7.665054     -5.442838      6.206623
  F      -7.810120     -5.162793      4.883989
  C      -7.372441     -4.428139      7.131561
  C      -7.181475     -2.975991      6.824295
  O      -6.859803     -2.199127      7.720948
  C      -7.396346     -2.488723      5.396356
  C      -7.170931     -1.016919      5.210305
  C      -8.221177     -0.128602      4.956879
  C      -7.908975      1.210136      4.712298
  N      -6.668310      1.701959      4.718017
  C      -5.651238      0.861220      4.997906
  C      -5.873342     -0.508675      5.242966
  C      -7.242860     -4.813816      8.476144
  H     -11.113579      1.038916      6.145613
  H     -11.872037      1.469248      7.693831
  H     -11.993536      2.590768      6.305827
  H      -9.394254      0.774690      7.889484
  H      -7.220995      0.005453      8.147429
  H      -4.898972      0.473295      8.855359
  H      -5.729992      7.074184      8.532949
  H      -7.312565      6.260848      8.375465
  H      -7.931063      5.445882      6.177447
  H      -7.246759      4.224550      4.103649
  H      -3.742743      5.728403      7.254100
  H      -8.172691      4.193942      8.490842
  H       2.453633     -2.050952      7.206839
  H       1.196707     -1.101335      8.053219
  H       1.306910     -2.871900      8.286230
  H       1.395893     -4.008381      6.020576
  H       1.607292     -5.056107      3.928606
  H       0.443665     -5.933535      1.901750
  H      -3.024712     -3.255492      0.777138
  H      -4.708434     -3.696822      1.165808
  H      -6.368512     -1.945188      1.584530
  H      -6.850919      0.450794      2.139210
  H      -2.157551     -0.971747      1.608340
  H      -1.949630     -2.852122      4.993840
  H      -7.222378     -8.504127     12.865504
  H      -6.167833     -7.073417     12.659443
  H      -7.920069     -6.857003     12.868065
  H      -7.071275     -5.598337     10.845354
  H      -7.803187     -8.161189      8.244731
  H      -8.037681     -7.519168      5.836603
  H      -8.410030     -2.781544      5.081687
  H      -6.707549     -3.055936      4.747242
  H      -9.256793     -0.472065      4.922447
  H      -8.705936      1.929826      4.495120
  H      -5.046323     -1.200360      5.391745
  H      -7.013835     -4.024855      9.195998
  N      -4.124553      3.935926      2.066948
  H      -4.821808      4.679104      2.097300
  H      -4.026530      3.564516      1.123633
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.790094820427
  N      -3.059852      4.320914      4.907835
  Mo     -3.715746      2.860677      3.692343
  N      -4.341163      1.400815      4.997610
  C      -3.314412      0.585753      5.655821
  C      -2.123946      1.449022      5.994392
  N      -1.666942      2.152618      4.766289
  C      -0.897744      3.381000      5.080648
  C      -1.842041      4.409781      5.678721
  C      -0.880134      1.249389      3.882750
  C      -1.239531      1.576040      2.434334
  N      -2.676990      1.672568      2.389363
  H      -1.400222      5.418296      5.613217
  H      -2.034891      4.210061      6.748342
  H      -0.484473      3.756768      4.133879
  H      -0.060642      3.150194      5.759619
  H      -0.842981      0.818985      1.740684
  H      -0.809181      2.545832      2.136965
  H      -1.155945      0.213115      4.109756
  H       0.195148      1.363297      4.091029
  H      -3.708787      0.148684      6.586614
  H      -3.018293     -0.260172      5.007980
  H      -2.426214      2.201966      6.732336
  H      -1.305452      0.841941      6.414484
  C     -11.305795      1.763053      6.788907
  C     -10.057695      2.506885      7.220459
  O      -9.887874      3.708310      7.013786
  N      -9.134357      1.710942      7.862050
  C      -7.837665      2.058564      8.278889
  C      -6.890855      1.030192      8.403089
  C      -5.591044      1.317057      8.802255
  C      -5.236169      2.631235      9.085432
  F      -3.940882      2.893187      9.399199
  C      -6.158221      3.681492      8.977902
  C      -5.760152      5.101381      9.232669
  O      -5.004165      5.418956     10.135367
  C      -6.286975      6.141618      8.226236
  C      -5.922861      5.677124      6.842258
  C      -6.901784      5.274313      5.919610
  C      -6.514082      4.586734      4.775870
  N      -5.225959      4.350831      4.509201
  C      -4.266251      4.801136      5.355998
  C      -4.570524      5.474965      6.541386
  C      -7.464075      3.375344      8.564099
  C       1.394679     -2.104821      7.479224
  C       0.432464     -2.273562      6.322044
  O      -0.415944     -1.429302      6.024383
  N       0.591819     -3.453584      5.633114
  C      -0.105712     -3.884008      4.487374
  C       0.556004     -4.744226      3.594900
  C      -0.085676     -5.215431      2.454059
  C      -1.384862     -4.798781      2.193446
  F      -2.003688     -5.277243      1.083920
  C      -2.079493     -3.951802      3.065223
  C      -3.486793     -3.500142      2.836299
  O      -4.263722     -3.396286      3.775500
  C      -3.893224     -3.050773      1.421904
  C      -4.224603     -1.583350      1.535943
  C      -5.551962     -1.154433      1.689229
  C      -5.789376      0.172027      2.040247
  N      -4.803126      1.054654      2.224547
  C      -3.518913      0.660117      2.029932
  C      -3.188052     -0.657617      1.663401
  C      -1.428954     -3.514141      4.229521
  C      -7.267111     -7.463729     12.500630
  C      -7.422935     -7.595443     10.998201
  O      -7.621080     -8.668631     10.434933
  N      -7.320693     -6.390554     10.327651
  C      -7.424790     -6.131111      8.953379
  C      -7.685426     -7.130252      7.994220
  C      -7.782244     -6.784149      6.650189
  C      -7.626067     -5.462685      6.253053
  F      -7.738901     -5.195597      4.924734
  C      -7.359317     -4.438573      7.175455
  C      -7.165746     -2.988591      6.858950
  O      -6.874007     -2.201113      7.757406
  C      -7.341048     -2.516956      5.421598
  C      -7.125006     -1.044116      5.230794
  C      -8.180149     -0.164682      4.968605
  C      -7.879149      1.175460      4.723379
  N      -6.642842      1.678709      4.735535
  C      -5.619559      0.846596      5.023936
  C      -5.831432     -0.524525      5.270998
  C      -7.263137     -4.810693      8.526785
  H     -11.051955      0.924708      6.122111
  H     -11.832663      1.348982      7.661368
  H     -11.969816      2.455839      6.263375
  H      -9.337588      0.714689      7.876677
  H      -7.150248     -0.000547      8.152256
  H      -4.848012      0.521745      8.873841
  H      -5.812632      7.097706      8.484268
  H      -7.377341      6.251052      8.325311
  H      -7.960983      5.418873      6.128140
  H      -7.241354      4.189336      4.069638
  H      -3.788713      5.748050      7.250537
  H      -8.202310      4.165625      8.461450
  H       2.435107     -2.084950      7.121327
  H       1.174053     -1.164895      7.994217
  H       1.302681     -2.938452      8.190755
  H       1.383189     -4.031644      5.905706
  H       1.585359     -5.047351      3.797770
  H       0.410227     -5.899303      1.765054
  H      -3.084595     -3.224836      0.704746
  H      -4.776256     -3.627946      1.112054
  H      -6.381315     -1.853356      1.585711
  H      -6.804713      0.535586      2.212795
  H      -2.147513     -0.972720      1.577605
  H      -1.969777     -2.871063      4.920114
  H      -7.344711     -8.457588     12.951524
  H      -6.292336     -7.023364     12.758205
  H      -8.050706     -6.814296     12.918968
  H      -7.151485     -5.571810     10.906459
  H      -7.809231     -8.161726      8.313944
  H      -7.983934     -7.543572      5.894056
  H      -8.344385     -2.817915      5.081671
  H      -6.631554     -3.084136      4.795318
  H      -9.212209     -0.518102      4.927072
  H      -8.681539      1.887005      4.499379
  H      -4.999232     -1.208272      5.428817
  H      -7.054550     -4.014080      9.244366
  N      -4.064989      3.930431      2.075778
  H      -4.768384      4.668439      2.091940
  H      -3.944352      3.559026      1.134953
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.790679514005
  N      -3.064567      4.328097      4.907047
  Mo     -3.691627      2.851699      3.691859
  N      -4.310701      1.398226      5.019803
  C      -3.278076      0.599720      5.687707
  C      -2.100441      1.480723      6.022102
  N      -1.645493      2.175675      4.788459
  C      -0.893208      3.417784      5.093601
  C      -1.851455      4.440534      5.680203
  C      -0.842940      1.268908      3.923023
  C      -1.187317      1.572763      2.466768
  N      -2.623062      1.669021      2.407057
  H      -1.421173      5.453593      5.606764
  H      -2.043036      4.248966      6.751612
  H      -0.483055      3.790091      4.144266
  H      -0.054494      3.204598      5.776433
  H      -0.784382      0.803440      1.790623
  H      -0.753766      2.537179      2.157354
  H      -1.113355      0.233120      4.161175
  H       0.229179      1.393669      4.141853
  H      -3.669860      0.165565      6.621275
  H      -2.966386     -0.248504      5.050452
  H      -2.414553      2.238140      6.750159
  H      -1.277295      0.888059      6.452861
  C     -11.317976      1.705542      6.837417
  C     -10.073563      2.468118      7.246632
  O      -9.922345      3.670383      7.029285
  N      -9.131689      1.689340      7.882610
  C      -7.836284      2.059955      8.283770
  C      -6.873242      1.047160      8.414618
  C      -5.576319      1.357399      8.807438
  C      -5.240699      2.679272      9.076344
  F      -3.949761      2.964397      9.389075
  C      -6.178970      3.713785      8.958833
  C      -5.801219      5.141504      9.198187
  O      -5.058004      5.481054     10.103882
  C      -6.336007      6.158250      8.174031
  C      -5.956552      5.676963      6.799531
  C      -6.923989      5.254877      5.873107
  C      -6.520198      4.560680      4.738676
  N      -5.227393      4.333676      4.484312
  C      -4.279339      4.798619      5.337459
  C      -4.600833      5.483133      6.512715
  C      -7.481037      3.384791      8.552146
  C       1.357240     -2.174205      7.450226
  C       0.393945     -2.324296      6.291024
  O      -0.471989     -1.487613      6.024102
  N       0.573970     -3.477667      5.563478
  C      -0.119772     -3.887178      4.408000
  C       0.548300     -4.721236      3.495413
  C      -0.090957     -5.171978      2.344841
  C      -1.394567     -4.762164      2.096267
  F      -2.011549     -5.219762      0.977179
  C      -2.095069     -3.941655      2.988121
  C      -3.508406     -3.500934      2.772693
  O      -4.285713     -3.432667      3.714698
  C      -3.922688     -3.024538      1.369401
  C      -4.222599     -1.552229      1.513644
  C      -5.540126     -1.102938      1.691244
  C      -5.751437      0.218157      2.075684
  N      -4.745594      1.076527      2.269033
  C      -3.470957      0.665789      2.044211
  C      -3.167266     -0.648351      1.645191
  C      -1.445977     -3.522019      4.159512
  C      -7.384690     -7.456196     12.554058
  C      -7.497722     -7.595599     11.048524
  O      -7.675625     -8.672230     10.484882
  N      -7.382669     -6.393230     10.375506
  C      -7.448943     -6.140706      8.997536
  C      -7.678079     -7.145885      8.036347
  C      -7.738154     -6.807129      6.688399
  C      -7.576137     -5.487126      6.289119
  F      -7.652590     -5.227201      4.957153
  C      -7.340338     -4.456956      7.213609
  C      -7.145876     -3.007514      6.893591
  O      -6.890707     -2.211595      7.795751
  C      -7.276603     -2.546861      5.448955
  C      -7.072429     -1.072340      5.257228
  C      -8.135255     -0.202898      4.994850
  C      -7.847447      1.141119      4.754363
  N      -6.615846      1.656425      4.765335
  C      -5.583784      0.833682      5.052016
  C      -5.784061     -0.539640      5.300279
  C      -7.281101     -4.821527      8.569232
  H     -11.063831      0.864685      6.174300
  H     -11.828407      1.293426      7.720461
  H     -11.997242      2.385784      6.314826
  H      -9.320683      0.690526      7.908364
  H      -7.121192      0.009779      8.179095
  H      -4.823917      0.571797      8.886595
  H      -5.878234      7.125872      8.418803
  H      -7.428575      6.252093      8.264794
  H      -7.985875      5.393494      6.072524
  H      -7.238204      4.151804      4.029656
  H      -3.827680      5.769111      7.226215
  H      -8.231798      4.162638      8.444668
  H       2.395291     -2.119159      7.089172
  H       1.118262     -1.257326      7.997505
  H       1.286718     -3.032951      8.133845
  H       1.374118     -4.051433      5.817878
  H       1.580611     -5.019473      3.690652
  H       0.410160     -5.835226      1.639643
  H      -3.124873     -3.202332      0.640537
  H      -4.821922     -3.577336      1.063005
  H      -6.382849     -1.784283      1.580729
  H      -6.756916      0.594481      2.271669
  H      -2.132933     -0.977210      1.538470
  H      -1.988660     -2.895199      4.863175
  H      -7.467429     -8.448541     13.007389
  H      -6.420972     -7.006924     12.836476
  H      -8.184933     -6.811161     12.946952
  H      -7.233217     -5.571014     10.954767
  H      -7.806668     -8.176009      8.358138
  H      -7.915366     -7.571271      5.930913
  H      -8.266748     -2.857500      5.079929
  H      -6.543432     -3.109796      4.847107
  H      -9.163176     -0.567671      4.948756
  H      -8.656563      1.844930      4.530486
  H      -4.944727     -1.215700      5.457998
  H      -7.096749     -4.020108      9.288115
  N      -4.001163      3.927864      2.067894
  H      -4.709053      4.661822      2.069039
  H      -3.863769      3.554606      1.129838
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.791185302522
  N      -3.061462      4.324712      4.903771
  Mo     -3.669309      2.831810      3.694544
  N      -4.288190      1.394513      5.047812
  C      -3.253097      0.605906      5.723700
  C      -2.081249      1.495801      6.052494
  N      -1.628393      2.180534      4.813003
  C      -0.886691      3.432499      5.107394
  C      -1.853715      4.453575      5.681966
  C      -0.814477      1.267403      3.964563
  C      -1.144068      1.551564      2.501512
  N      -2.577479      1.651383      2.427908
  H      -1.429397      5.468635      5.600568
  H      -2.047167      4.271464      6.754744
  H      -0.477533      3.798926      4.155552
  H      -0.047769      3.232097      5.793922
  H      -0.738662      0.769433      1.841533
  H      -0.703541      2.509085      2.181067
  H      -1.083017      0.232553      4.213118
  H       0.255080      1.399434      4.192347
  H      -3.643333      0.177559      6.660592
  H      -2.933598     -0.245737      5.095437
  H      -2.399948      2.257593      6.774119
  H      -1.254878      0.912565      6.488465
  C     -11.302774      1.644412      6.849163
  C     -10.067799      2.426580      7.248154
  O      -9.928332      3.626224      7.008608
  N      -9.119667      1.668363      7.900021
  C      -7.829561      2.059887      8.298796
  C      -6.857475      1.059637      8.457289
  C      -5.565181      1.391537      8.849391
  C      -5.244928      2.721588      9.090630
  F      -3.959365      3.025659      9.405219
  C      -6.192692      3.743608      8.947075
  C      -5.832007      5.179354      9.166135
  O      -5.100615      5.539871     10.073804
  C      -6.368519      6.175681      8.122092
  C      -5.975817      5.677958      6.756324
  C      -6.933002      5.242646      5.825207
  C      -6.516461      4.540000      4.700185
  N      -5.220369      4.315987      4.458330
  C      -4.282315      4.792861      5.317170
  C      -4.617842      5.487614      6.482229
  C      -7.488795      3.394099      8.539809
  C       1.313423     -2.181220      7.416835
  C       0.348727     -2.330477      6.259268
  O      -0.532326     -1.505308      6.008912
  N       0.547046     -3.467362      5.511152
  C      -0.143321     -3.870629      4.351064
  C       0.535289     -4.684281      3.427758
  C      -0.098527     -5.129767      2.272674
  C      -1.407683     -4.735107      2.030023
  F      -2.019240     -5.191252      0.907430
  C      -2.119099     -3.935008      2.931192
  C      -3.539913     -3.514446      2.720762
  O      -4.319068     -3.470832      3.662978
  C      -3.954740     -3.010850      1.327542
  C      -4.224558     -1.535573      1.498078
  C      -5.532986     -1.066058      1.688379
  C      -5.721577      0.250377      2.097447
  N      -4.699196      1.085021      2.303882
  C      -3.432001      0.657948      2.062048
  C      -3.152302     -0.652784      1.638499
  C      -1.474752     -3.519958      4.107455
  C      -7.442035     -7.468878     12.577532
  C      -7.536409     -7.607273     11.070960
  O      -7.703623     -8.684074     10.504557
  N      -7.417037     -6.403801     10.400363
  C      -7.466636     -6.150731      9.021677
  C      -7.681640     -7.156269      8.057193
  C      -7.724480     -6.817519      6.708779
  C      -7.559150     -5.497279      6.312136
  F      -7.616945     -5.237697      4.979429
  C      -7.338004     -4.466440      7.239883
  C      -7.141518     -3.016465      6.922103
  O      -6.901686     -2.219450      7.826831
  C      -7.250651     -2.556594      5.475579
  C      -7.046288     -1.082135      5.287879
  C      -8.111068     -0.214585      5.027454
  C      -7.825827      1.131584      4.793826
  N      -6.595118      1.648611      4.804675
  C      -5.560525      0.828206      5.086994
  C      -5.759474     -0.546705      5.333949
  C      -7.296060     -4.831241      8.595986
  H     -11.038644      0.793819      6.202983
  H     -11.812432      1.244125      7.737961
  H     -11.986430      2.308426      6.311681
  H      -9.298266      0.668263      7.943419
  H      -7.096000      0.014983      8.244452
  H      -4.804925      0.616221      8.950317
  H      -5.921554      7.151103      8.355279
  H      -7.462134      6.261455      8.203832
  H      -7.997118      5.380081      6.013728
  H      -7.226722      4.123151      3.988255
  H      -3.851535      5.783009      7.199382
  H      -8.246188      4.161828      8.411099
  H       2.348498     -2.098988      7.052718
  H       1.058467     -1.278869      7.980639
  H       1.263210     -3.052548      8.086039
  H       1.356708     -4.032256      5.754934
  H       1.571552     -4.971087      3.618717
  H       0.411094     -5.777976      1.559834
  H      -3.164220     -3.191457      0.591424
  H      -4.866668     -3.540764      1.019493
  H      -6.387770     -1.729953      1.566716
  H      -6.718924      0.640529      2.303949
  H      -2.124082     -0.996092      1.518644
  H      -2.023919     -2.907206      4.817946
  H      -7.523331     -8.462276     13.028667
  H      -6.485050     -7.013010     12.871723
  H      -8.251332     -6.830065     12.961668
  H      -7.276462     -5.581789     10.982017
  H      -7.812673     -8.186436      8.377157
  H      -7.890172     -7.581721      5.948924
  H      -8.234767     -2.868596      5.092232
  H      -6.508491     -3.117750      4.883705
  H      -9.137715     -0.581881      4.976957
  H      -8.636332      1.835020      4.574142
  H      -4.918209     -1.221612      5.488798
  H      -7.122544     -4.029671      9.317391
  N      -3.944569      3.908201      2.060107
  H      -4.656697      4.638179      2.044820
  H      -3.785621      3.535729      1.124918
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.791547402701
  N      -3.056261      4.313514      4.896656
  Mo     -3.657904      2.810396      3.689208
  N      -4.279837      1.391140      5.064127
  C      -3.243918      0.602979      5.741828
  C      -2.071485      1.493637      6.064969
  N      -1.622813      2.171738      4.820583
  C      -0.883652      3.428224      5.106290
  C      -1.852002      4.448652      5.677885
  C      -0.804064      1.252928      3.982509
  C      -1.123829      1.520377      2.515705
  N      -2.554783      1.627861      2.435245
  H      -1.428784      5.463995      5.592660
  H      -2.045219      4.270978      6.751583
  H      -0.477418      3.790832      4.151909
  H      -0.042851      3.232818      5.792001
  H      -0.722712      0.723687      1.870227
  H      -0.673557      2.469057      2.182419
  H      -1.073321      0.219883      4.239259
  H       0.264333      1.388470      4.214734
  H      -3.632290      0.177364      6.680612
  H      -2.922253     -0.249881      5.116755
  H      -2.386076      2.256835      6.787243
  H      -1.242447      0.912635      6.497958
  C     -11.307562      1.627620      6.920711
  C     -10.068814      2.416917      7.290379
  O      -9.938533      3.614999      7.037869
  N      -9.108543      1.668218      7.936299
  C      -7.816936      2.070362      8.319613
  C      -6.839842      1.076755      8.486384
  C      -5.545662      1.420648      8.863419
  C      -5.230894      2.754935      9.083749
  F      -3.945053      3.067609      9.384788
  C      -6.183628      3.770519      8.933355
  C      -5.833678      5.212378      9.138397
  O      -5.105609      5.586340     10.043166
  C      -6.375880      6.194699      8.081651
  C      -5.978203      5.681810      6.722132
  C      -6.930628      5.240712      5.788616
  C      -6.508617      4.531684      4.669125
  N      -5.211395      4.305158      4.433873
  C      -4.277967      4.785925      5.297439
  C      -4.620202      5.487672      6.455399
  C      -7.480092      3.410354      8.537684
  C       1.225775     -2.187246      7.445170
  C       0.269104     -2.342652      6.282809
  O      -0.647096     -1.549325      6.057418
  N       0.517931     -3.444727      5.497575
  C      -0.154506     -3.839159      4.323871
  C       0.552801     -4.608800      3.383942
  C      -0.062426     -5.045139      2.215788
  C      -1.382077     -4.684526      1.976008
  F      -1.973678     -5.135197      0.840259
  C      -2.120693     -3.926999      2.891080
  C      -3.552136     -3.542551      2.685837
  O      -4.331160     -3.532420      3.628894
  C      -3.977248     -3.017840      1.305017
  C      -4.233130     -1.543297      1.497982
  C      -5.535638     -1.065223      1.704818
  C      -5.711456      0.247300      2.131629
  N      -4.679450      1.068938      2.339950
  C      -3.415717      0.637422      2.076241
  C      -3.151907     -0.670006      1.636921
  C      -1.494421     -3.523058      4.081207
  C      -7.470649     -7.473848     12.579199
  C      -7.548599     -7.614068     11.072326
  O      -7.697524     -8.693133     10.505434
  N      -7.437752     -6.409287     10.402055
  C      -7.475800     -6.157881      9.022572
  C      -7.671036     -7.166458      8.056616
  C      -7.700976     -6.829772      6.707499
  C      -7.541843     -5.508546      6.311549
  F      -7.584109     -5.251150      4.978019
  C      -7.341997     -4.474477      7.240711
  C      -7.152161     -3.023532      6.923653
  O      -6.936066     -2.222689      7.830314
  C      -7.237069     -2.565925      5.473902
  C      -7.033273     -1.091286      5.290894
  C      -8.100570     -0.225862      5.031070
  C      -7.816605      1.122179      4.803484
  N      -6.587207      1.640459      4.819855
  C      -5.551298      0.823352      5.101046
  C      -5.748982     -0.553077      5.342821
  C      -7.313328     -4.837639      8.597332
  H     -11.052621      0.771011      6.279028
  H     -11.801295      1.235144      7.821869
  H     -12.001476      2.285057      6.388371
  H      -9.281926      0.667844      7.992366
  H      -7.077093      0.028650      8.289241
  H      -4.778931      0.652851      8.969347
  H      -5.935470      7.175775      8.302655
  H      -7.469681      6.275560      8.160700
  H      -7.995684      5.382070      5.969318
  H      -7.215759      4.113715      3.954804
  H      -3.856278      5.785436      7.174375
  H      -8.240198      4.173244      8.399400
  H       2.255690     -2.044686      7.085244
  H       0.929174     -1.316862      8.038057
  H       1.216693     -3.081423      8.085274
  H       1.349472     -3.983679      5.726580
  H       1.596143     -4.869910      3.572736
  H       0.469664     -5.660736      1.490734
  H      -3.194468     -3.192476      0.559204
  H      -4.894758     -3.538350      0.998629
  H      -6.397009     -1.719815      1.579620
  H      -6.703905      0.645164      2.346983
  H      -2.127969     -1.019616      1.500102
  H      -2.064600     -2.945479      4.803785
  H      -7.539130     -8.468422     13.029725
  H      -6.524601     -7.001259     12.882095
  H      -8.294272     -6.849187     12.955856
  H      -7.311249     -5.585740     10.984707
  H      -7.796601     -8.197317      8.376194
  H      -7.850829     -7.596063      5.946629
  H      -8.212236     -2.882732      5.072564
  H      -6.483148     -3.124617      4.895099
  H      -9.126085     -0.594590      4.977417
  H      -8.627713      1.826692      4.589518
  H      -4.906299     -1.225192      5.500175
  H      -7.155485     -4.033847      9.319949
  N      -3.895035      3.890995      2.046365
  H      -4.608605      4.619279      2.016337
  H      -3.719921      3.519918      1.113356
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.791827527019
  N      -3.045721      4.306022      4.889195
  Mo     -3.643043      2.795092      3.685405
  N      -4.269942      1.388497      5.072280
  C      -3.236986      0.599794      5.752667
  C      -2.063092      1.489638      6.073620
  N      -1.612522      2.163508      4.826669
  C      -0.874127      3.421022      5.109952
  C      -1.844962      4.443050      5.676150
  C      -0.788771      1.241777      3.995832
  C      -1.098106      1.504581      2.524936
  N      -2.528487      1.617688      2.434816
  H      -1.421049      5.458071      5.589906
  H      -2.043189      4.268301      6.749492
  H      -0.466942      3.781151      4.154804
  H      -0.034340      3.226124      5.796885
  H      -0.697512      0.701525      1.887063
  H      -0.640040      2.448527      2.188098
  H      -1.061349      0.210240      4.252301
  H       0.278036      1.377170      4.235410
  H      -3.626821      0.177323      6.692144
  H      -2.916357     -0.255282      5.130201
  H      -2.375510      2.255222      6.794242
  H      -1.234768      0.907428      6.507653
  C     -11.276052      1.562641      6.948842
  C     -10.043457      2.368849      7.303150
  O      -9.929605      3.566630      7.042140
  N      -9.070512      1.636855      7.948316
  C      -7.783232      2.057144      8.326108
  C      -6.795890      1.075464      8.500652
  C      -5.505916      1.436855      8.875341
  C      -5.205003      2.776668      9.083999
  F      -3.921855      3.105706      9.379781
  C      -6.167677      3.781473      8.923524
  C      -5.833247      5.229210      9.115785
  O      -5.114140      5.618427     10.020722
  C      -6.381040      6.198370      8.049875
  C      -5.977317      5.680854      6.694452
  C      -6.924599      5.234396      5.758306
  C      -6.496016      4.522023      4.644147
  N      -5.197852      4.296886      4.414426
  C      -4.269197      4.782186      5.280051
  C      -4.617302      5.487058      6.434805
  C      -7.460308      3.403183      8.531445
  C       1.085714     -2.204560      7.505958
  C       0.150370     -2.350244      6.325055
  O      -0.778136     -1.569587      6.104821
  N       0.433961     -3.427770      5.517760
  C      -0.211572     -3.809917      4.325149
  C       0.527262     -4.547238      3.383676
  C      -0.058126     -4.972056      2.196249
  C      -1.380080     -4.632187      1.938882
  F      -1.940902     -5.072797      0.783399
  C      -2.149616     -3.905361      2.853828
  C      -3.583316     -3.539909      2.628643
  O      -4.379492     -3.557166      3.557266
  C      -3.992043     -3.001286      1.247894
  C      -4.231340     -1.527341      1.457859
  C      -5.530416     -1.038218      1.662472
  C      -5.695442      0.271313      2.101915
  N      -4.655636      1.077638      2.325578
  C      -3.394181      0.635706      2.066794
  C      -3.141052     -0.668640      1.613940
  C      -1.553080     -3.514494      4.063864
  C      -7.450149     -7.475782     12.590275
  C      -7.529669     -7.615880     11.083269
  O      -7.673853     -8.695479     10.516198
  N      -7.426666     -6.410366     10.413302
  C      -7.467465     -6.158443      9.034079
  C      -7.660509     -7.166793      8.067851
  C      -7.693617     -6.828901      6.718951
  C      -7.539497     -5.506718      6.323499
  F      -7.585591     -5.247985      4.990157
  C      -7.341881     -4.473114      7.253145
  C      -7.156203     -3.021468      6.938243
  O      -6.946642     -2.220967      7.847037
  C      -7.235933     -2.563366      5.487694
  C      -7.028286     -1.088820      5.305872
  C      -8.094731     -0.220468      5.049251
  C      -7.808587      1.126479      4.821046
  N      -6.577603      1.641878      4.834749
  C      -5.542396      0.822090      5.110908
  C      -5.742181     -0.554077      5.353758
  C      -7.310310     -4.837379      8.609369
  H     -11.016059      0.703517      6.312069
  H     -11.759020      1.171638      7.856564
  H     -11.981162      2.207933      6.416372
  H      -9.231136      0.634743      8.011610
  H      -7.021079      0.023381      8.310360
  H      -4.729406      0.679876      8.987091
  H      -5.948949      7.184593      8.264673
  H      -7.475820      6.272139      8.127246
  H      -7.990730      5.374215      5.933135
  H      -7.199722      4.100525      3.928079
  H      -3.856218      5.786877      7.155908
  H      -8.228726      4.156369      8.384920
  H       2.117668     -2.030119      7.166151
  H       0.760710     -1.356664      8.116490
  H       1.087122     -3.115145      8.122618
  H       1.273151     -3.954835      5.747464
  H       1.571723     -4.792918      3.586639
  H       0.498946     -5.563771      1.469944
  H      -3.206782     -3.178573      0.505915
  H      -4.914191     -3.506871      0.930758
  H      -6.397748     -1.682542      1.524544
  H      -6.684406      0.679139      2.314172
  H      -2.120628     -1.027919      1.477322
  H      -2.148568     -2.966164      4.789175
  H      -7.508336     -8.471300     13.040236
  H      -6.508224     -6.994265     12.892141
  H      -8.279119     -6.859291     12.968916
  H      -7.302713     -5.586528     10.996203
  H      -7.782060     -8.198584      8.386776
  H      -7.842306     -7.595018      5.957548
  H      -8.209615     -2.879594      5.082293
  H      -6.480774     -3.123957      4.911652
  H      -9.121772     -0.586839      4.999018
  H      -8.618925      1.833286      4.611163
  H      -4.900485     -1.226966      5.512796
  H      -7.154437     -4.033714      9.332555
  N      -3.873158      3.871804      2.038416
  H      -4.593215      4.593539      2.002743
  H      -3.687472      3.503018      1.106677
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.791967388572
  N      -3.040591      4.294603      4.887601
  Mo     -3.638993      2.779967      3.688525
  N      -4.271969      1.386030      5.084159
  C      -3.243524      0.597468      5.769656
  C      -2.067430      1.486530      6.087997
  N      -1.612025      2.150977      4.836585
  C      -0.870599      3.407565      5.113381
  C      -1.840340      4.434084      5.674485
  C      -0.787511      1.221427      4.014370
  C      -1.089666      1.475573      2.539205
  N      -2.519472      1.597892      2.445610
  H      -1.415294      5.448201      5.583626
  H      -2.039667      4.264186      6.748321
  H      -0.462891      3.762111      4.156163
  H      -0.031309      3.213552      5.801041
  H      -0.694023      0.663208      1.910355
  H      -0.623327      2.412595      2.194480
  H      -1.066158      0.192925      4.274248
  H       0.278431      1.354329      4.258768
  H      -3.636793      0.179417      6.709503
  H      -2.923474     -0.261178      5.151838
  H      -2.378125      2.258217      6.802411
  H      -1.242441      0.902660      6.527188
  C     -11.221239      1.500921      6.930048
  C     -10.002527      2.327766      7.287160
  O      -9.902510      3.524310      7.016086
  N      -9.023034      1.613845      7.941344
  C      -7.743373      2.051221      8.324354
  C      -6.748384      1.079680      8.511490
  C      -5.466002      1.455608      8.895425
  C      -5.178407      2.799945      9.098905
  F      -3.900298      3.142622      9.404722
  C      -6.148257      3.795323      8.922983
  C      -5.827395      5.247013      9.106769
  O      -5.116755      5.649031     10.012262
  C      -6.379657      6.203704      8.033507
  C      -5.973576      5.682315      6.681325
  C      -6.919329      5.233480      5.745095
  C      -6.488910      4.516401      4.635147
  N      -5.191130      4.289415      4.408061
  C      -4.262858      4.776737      5.273048
  C      -4.612271      5.485874      6.425572
  C      -7.434341      3.401616      8.522865
  C       1.017678     -2.191252      7.512571
  C       0.094474     -2.335274      6.321453
  O      -0.847783     -1.569123      6.106514
  N       0.407031     -3.392204      5.498355
  C      -0.223258     -3.770047      4.296572
  C       0.540499     -4.468068      3.345490
  C      -0.027504     -4.887271      2.147694
  C      -1.357808     -4.580840      1.889987
  F      -1.899536     -5.018628      0.724277
  C      -2.152311     -3.892936      2.814747
  C      -3.595606     -3.563808      2.591185
  O      -4.394680     -3.624614      3.515058
  C      -4.015367     -3.005139      1.221243
  C      -4.244061     -1.532795      1.458529
  C      -5.539215     -1.041490      1.685863
  C      -5.693629      0.262990      2.145283
  N      -4.647456      1.063704      2.360249
  C      -3.391377      0.620972      2.079160
  C      -3.148097     -0.681525      1.614377
  C      -1.571743     -3.508579      4.034644
  C      -7.485113     -7.470978     12.602904
  C      -7.549439     -7.612262     11.094884
  O      -7.675699     -8.693433     10.526469
  N      -7.453146     -6.406038     10.425652
  C      -7.483474     -6.154795      9.046244
  C      -7.658230     -7.164893      8.078890
  C      -7.682654     -6.827464      6.729515
  C      -7.537447     -5.503939      6.334605
  F      -7.576121     -5.245440      5.000869
  C      -7.357163     -4.468760      7.265544
  C      -7.181546     -3.016025      6.952016
  O      -6.993704     -2.212493      7.863716
  C      -7.240690     -2.561075      5.499416
  C      -7.032687     -1.085995      5.317654
  C      -8.097598     -0.216509      5.056535
  C      -7.809861      1.128743      4.825941
  N      -6.578019      1.642679      4.840738
  C      -5.544228      0.821609      5.120746
  C      -5.745957     -0.552953      5.367664
  C      -7.334641     -4.832300      8.622319
  H     -10.943615      0.639487      6.303455
  H     -11.705987      1.111206      7.837417
  H     -11.931137      2.131039      6.385922
  H      -9.171025      0.610022      8.009294
  H      -6.961633      0.024839      8.322967
  H      -4.682381      0.707552      9.018643
  H      -5.953598      7.193936      8.242812
  H      -7.475173      6.272125      8.111136
  H      -7.985678      5.373888      5.916959
  H      -7.192233      4.092423      3.919890
  H      -3.852141      5.787134      7.146916
  H      -8.208615      4.146691      8.364087
  H       2.047866     -1.986263      7.184318
  H       0.668569     -1.363540      8.137422
  H       1.036180     -3.113786      8.110925
  H       1.256996     -3.903540      5.724258
  H       1.590762     -4.687488      3.548729
  H       0.549007     -5.449761      1.413253
  H      -3.241376     -3.175954      0.466784
  H      -4.945446     -3.498649      0.908779
  H      -6.410564     -1.681153      1.551593
  H      -6.677899      0.671577      2.378128
  H      -2.130926     -1.043264      1.461915
  H      -2.187355     -2.995548      4.769238
  H      -7.531213     -8.467346     13.052481
  H      -6.553858     -6.974359     12.913413
  H      -8.327343     -6.867991     12.974159
  H      -7.343187     -5.580814     11.009455
  H      -7.773116     -8.197916      8.396916
  H      -7.818040     -7.595093      5.967029
  H      -8.207603     -2.880548      5.080291
  H      -6.476527     -3.122328      4.935474
  H      -9.125294     -0.581325      5.007197
  H      -8.618777      1.836099      4.612032
  H      -4.906004     -1.225627      5.534571
  H      -7.192865     -4.027113      9.346626
  N      -3.862644      3.855089      2.039352
  H      -4.588763      4.570609      2.000088
  H      -3.671104      3.487465      1.108409
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.792082570891
  N      -3.041593      4.299085      4.881281
  Mo     -3.652033      2.775312      3.688473
  N      -4.284577      1.398604      5.095442
  C      -3.254178      0.603377      5.776123
  C      -2.073594      1.487588      6.085430
  N      -1.624359      2.149849      4.830114
  C      -0.877140      3.406029      5.100593
  C      -1.840436      4.433874      5.666333
  C      -0.802483      1.217976      4.010281
  C      -1.103836      1.467845      2.536771
  N      -2.533427      1.589569      2.440124
  H      -1.412584      5.447029      5.577882
  H      -2.037933      4.260847      6.739806
  H      -0.476707      3.758222      4.139806
  H      -0.032936      3.211464      5.782121
  H      -0.710602      0.650906      1.912598
  H      -0.634986      2.401546      2.188082
  H      -1.088137      0.191381      4.269479
  H       0.263569      1.349305      4.255561
  H      -3.643706      0.188578      6.718652
  H      -2.938029     -0.256906      5.159319
  H      -2.371921      2.259414      6.804572
  H      -1.248742      0.898841      6.517018
  C     -11.236316      1.532285      6.985630
  C     -10.005606      2.351292      7.318425
  O      -9.896994      3.543411      7.030836
  N      -9.022018      1.634130      7.963260
  C      -7.739251      2.067454      8.340297
  C      -6.750780      1.091196      8.539427
  C      -5.467420      1.463338      8.925147
  C      -5.172764      2.806975      9.116550
  F      -3.894625      3.142871      9.430859
  C      -6.135058      3.806113      8.929891
  C      -5.808803      5.257098      9.112134
  O      -5.095299      5.656350     10.016141
  C      -6.362984      6.215427      8.040340
  C      -5.963599      5.691422      6.686744
  C      -6.913672      5.245027      5.752975
  C      -6.488467      4.527314      4.641354
  N      -5.191535      4.300350      4.407114
  C      -4.258713      4.785394      5.270066
  C      -4.604256      5.492468      6.425206
  C      -7.422365      3.417526      8.528687
  C       0.972124     -2.196626      7.524416
  C       0.058664     -2.368818      6.329547
  O      -0.926049     -1.653425      6.128910
  N       0.433562     -3.387052      5.482255
  C      -0.177647     -3.774999      4.275408
  C       0.609920     -4.439535      3.318649
  C       0.058426     -4.854496      2.111647
  C      -1.278481     -4.578496      1.850120
  F      -1.798493     -5.013516      0.673457
  C      -2.096061     -3.928591      2.781984
  C      -3.544257     -3.617477      2.564092
  O      -4.339154     -3.697475      3.490116
  C      -3.977575     -3.042295      1.206334
  C      -4.223175     -1.571546      1.448150
  C      -5.523465     -1.098295      1.680073
  C      -5.693727      0.205961      2.135611
  N      -4.659208      1.020318      2.352966
  C      -3.396739      0.598210      2.073819
  C      -3.139042     -0.701146      1.601919
  C      -1.530052     -3.548789      4.009215
  C      -7.503006     -7.473318     12.595560
  C      -7.554477     -7.610542     11.086848
  O      -7.654118     -8.692106     10.513930
  N      -7.479743     -6.400258     10.421871
  C      -7.503487     -6.146344      9.042912
  C      -7.657385     -7.157114      8.072296
  C      -7.676272     -6.818156      6.723397
  C      -7.545076     -5.492174      6.331914
  F      -7.578913     -5.231441      4.998850
  C      -7.386819     -4.455845      7.265795
  C      -7.227679     -3.000958      6.954231
  O      -7.080677     -2.191821      7.867900
  C      -7.251786     -2.548345      5.499540
  C      -7.045472     -1.072286      5.320358
  C      -8.111349     -0.203775      5.059142
  C      -7.823247      1.143175      4.834650
  N      -6.591311      1.656954      4.849259
  C      -5.558297      0.836877      5.130431
  C      -5.760318     -0.537729      5.376312
  C      -7.370786     -4.821194      8.622383
  H     -10.976437      0.661459      6.365029
  H     -11.712713      1.157331      7.903361
  H     -11.946943      2.163888      6.444044
  H      -9.176346      0.632022      8.042293
  H      -6.973182      0.036131      8.363513
  H      -4.688233      0.713441      9.062820
  H      -5.934398      7.204952      8.247377
  H      -7.457882      6.286841      8.121137
  H      -7.979151      5.389520      5.927154
  H      -7.195513      4.106140      3.928221
  H      -3.840106      5.791103      7.143381
  H      -8.191375      4.166246      8.362451
  H       1.987120     -1.919384      7.201959
  H       0.571941     -1.408008      8.168702
  H       1.049039     -3.130374      8.100225
  H       1.311222     -3.853173      5.697716
  H       1.664982     -4.633910      3.522712
  H       0.653118     -5.390151      1.371737
  H      -3.206513     -3.197429      0.444438
  H      -4.901932     -3.547443      0.895914
  H      -6.386539     -1.749291      1.548007
  H      -6.682881      0.605168      2.363026
  H      -2.118229     -1.048368      1.440506
  H      -2.162358     -3.063963      4.747120
  H      -7.521844     -8.472302     13.041287
  H      -6.589257     -6.949932     12.913997
  H      -8.365512     -6.897797     12.963684
  H      -7.388029     -5.575070     11.008763
  H      -7.760976     -8.191954      8.387604
  H      -7.796933     -7.586002      5.958787
  H      -8.205846     -2.873562      5.056396
  H      -6.472605     -3.107895      4.955111
  H      -9.138456     -0.569445      5.008321
  H      -8.630934      1.851463      4.619847
  H      -4.919122     -1.208145      5.547022
  H      -7.247260     -4.015250      9.349126
  N      -3.903012      3.827256      2.028579
  H      -4.639497      4.532216      1.989664
  H      -3.714215      3.453673      1.099356
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.792257394746
  N      -3.040179      4.301913      4.878341
  Mo     -3.647988      2.771241      3.693785
  N      -4.280619      1.402986      5.104495
  C      -3.252404      0.615806      5.796271
  C      -2.073874      1.503067      6.104264
  N      -1.622574      2.153662      4.843857
  C      -0.874971      3.411487      5.105300
  C      -1.838663      4.444037      5.662228
  C      -0.801178      1.212363      4.033010
  C      -1.096382      1.456289      2.556333
  N      -2.525335      1.584799      2.455339
  H      -1.411674      5.456667      5.564393
  H      -2.035936      4.280320      6.737266
  H      -0.473053      3.756558      4.142522
  H      -0.031915      3.220285      5.789176
  H      -0.704777      0.634204      1.937722
  H      -0.621721      2.385696      2.203865
  H      -1.091664      0.187587      4.297965
  H       0.264498      1.341665      4.280722
  H      -3.646482      0.206379      6.739269
  H      -2.932575     -0.248393      5.187284
  H      -2.375145      2.281230      6.815419
  H      -1.249694      0.919051      6.542735
  C     -11.205564      1.516126      6.993399
  C      -9.975646      2.340390      7.316284
  O      -9.880900      3.536884      7.041548
  N      -8.983625      1.628004      7.953511
  C      -7.705485      2.071877      8.333111
  C      -6.708904      1.104158      8.535636
  C      -5.430228      1.487799      8.925103
  C      -5.148455      2.834548      9.118891
  F      -3.874729      3.182371      9.437657
  C      -6.118767      3.825314      8.926084
  C      -5.808002      5.279749      9.105152
  O      -5.096612      5.689444     10.006853
  C      -6.367879      6.227209      8.026769
  C      -5.965928      5.697174      6.676537
  C      -6.914606      5.243668      5.745198
  C      -6.487308      4.522138      4.636341
  N      -5.189519      4.297676      4.404021
  C      -4.257962      4.790062      5.264428
  C      -4.605814      5.501402      6.415962
  C      -7.400647      3.424680      8.519446
  C       0.908189     -2.222255      7.553237
  C       0.000633     -2.374269      6.351261
  O      -0.966690     -1.638151      6.143874
  N       0.359246     -3.399880      5.506852
  C      -0.251223     -3.777647      4.295491
  C       0.539703     -4.437843      3.338612
  C      -0.005577     -4.843080      2.125935
  C      -1.340385     -4.563130      1.859454
  F      -1.853580     -4.984529      0.674977
  C      -2.163222     -3.921203      2.791357
  C      -3.610775     -3.612584      2.562340
  O      -4.420147     -3.717383      3.473897
  C      -4.028735     -3.024479      1.205249
  C      -4.249958     -1.552247      1.456424
  C      -5.544647     -1.061732      1.684331
  C      -5.699489      0.243503      2.140592
  N      -4.654283      1.042906      2.362067
  C      -3.396698      0.602467      2.088652
  C      -3.153644     -0.698999      1.617405
  C      -1.603182     -3.547990      4.024382
  C      -7.509166     -7.464321     12.589723
  C      -7.524067     -7.610473     11.081090
  O      -7.590616     -8.696988     10.512648
  N      -7.461149     -6.402228     10.410992
  C      -7.463530     -6.155910      9.030328
  C      -7.579194     -7.174429      8.062298
  C      -7.579858     -6.842441      6.711536
  C      -7.468089     -5.516149      6.315527
  F      -7.483138     -5.263157      4.980635
  C      -7.347133     -4.472050      7.246634
  C      -7.210871     -3.015536      6.931149
  O      -7.102534     -2.198478      7.843555
  C      -7.212107     -2.569603      5.474133
  C      -7.020291     -1.092279      5.295944
  C      -8.089471     -0.235629      5.011832
  C      -7.812093      1.114066      4.790742
  N      -6.586036      1.640933      4.827702
  C      -5.550570      0.831623      5.128696
  C      -5.742626     -0.544494      5.375545
  C      -7.348888     -4.830505      8.605219
  H     -10.947363      0.649249      6.366890
  H     -11.670235      1.134308      7.914441
  H     -11.925207      2.146220      6.462077
  H      -9.128704      0.624031      8.028109
  H      -6.922174      0.047306      8.358248
  H      -4.642610      0.746889      9.065678
  H      -5.944902      7.220460      8.228166
  H      -7.462933      6.293029      8.108283
  H      -7.980939      5.384468      5.918313
  H      -7.192944      4.094758      3.925708
  H      -3.842518      5.807510      7.132036
  H      -8.174936      4.166434      8.347072
  H       1.930681     -1.963564      7.239077
  H       0.518503     -1.427791      8.196797
  H       0.963553     -3.158840      8.126944
  H       1.228030     -3.880563      5.726940
  H       1.593474     -4.635267      3.546456
  H       0.592208     -5.373567      1.384792
  H      -3.258516     -3.189099      0.443978
  H      -4.961710     -3.510164      0.889876
  H      -6.415734     -1.701139      1.548128
  H      -6.684582      0.655458      2.364470
  H      -2.137392     -1.060840      1.458188
  H      -2.239919     -3.067407      4.761881
  H      -7.513199     -8.461364     13.040224
  H      -6.616101     -6.916724     12.925710
  H      -8.393566     -6.908651     12.935833
  H      -7.398375     -5.572370     10.995113
  H      -7.667758     -8.209625      8.380761
  H      -7.671008     -7.616219      5.948778
  H      -8.152536     -2.909572      5.013247
  H      -6.415419     -3.121617      4.947475
  H      -9.111319     -0.611651      4.942338
  H      -8.623555      1.813309      4.561520
  H      -4.897395     -1.206072      5.562452
  H      -7.254646     -4.018830      9.330070
  N      -3.898403      3.819063      2.031038
  H      -4.638417      4.520003      1.988637
  H      -3.703011      3.448130      1.102040
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.792383752027
  N      -3.047751      4.285918      4.886395
  Mo     -3.647478      2.752940      3.704243
  N      -4.288596      1.386025      5.114252
  C      -3.266270      0.604875      5.818037
  C      -2.089448      1.494639      6.129415
  N      -1.626863      2.138530      4.869441
  C      -0.881442      3.396982      5.129342
  C      -1.848740      4.434052      5.673396
  C      -0.799503      1.195528      4.065316
  C      -1.084465      1.440385      2.584273
  N      -2.513305      1.568774      2.474028
  H      -1.421697      5.446053      5.570372
  H      -2.050357      4.278033      6.749050
  H      -0.472858      3.736299      4.167093
  H      -0.042971      3.210594      5.820049
  H      -0.687917      0.619382      1.967394
  H      -0.608226      2.371053      2.236539
  H      -1.090257      0.170728      4.329331
  H       0.264176      1.325041      4.320879
  H      -3.668276      0.201209      6.760584
  H      -2.943598     -0.263628      5.216799
  H      -2.398450      2.278409      6.831039
  H      -1.269700      0.913155      6.580998
  C     -11.180123      1.455660      7.019096
  C      -9.962229      2.298041      7.341426
  O      -9.888864      3.498036      7.076163
  N      -8.957948      1.599262      7.973767
  C      -7.686100      2.061847      8.350999
  C      -6.675667      1.107988      8.552982
  C      -5.402926      1.509348      8.942152
  C      -5.139481      2.860717      9.136663
  F      -3.869806      3.226524      9.452206
  C      -6.122978      3.838646      8.937857
  C      -5.826125      5.297894      9.100358
  O      -5.124164      5.725924     10.001211
  C      -6.389989      6.227439      8.009870
  C      -5.982028      5.687547      6.665994
  C      -6.927485      5.225650      5.735854
  C      -6.495356      4.500287      4.631587
  N      -5.196623      4.277366      4.405629
  C      -4.268207      4.774786      5.265312
  C      -4.620521      5.492314      6.411922
  C      -7.399256      3.418764      8.532227
  C       0.961560     -2.226859      7.487549
  C       0.058290     -2.363998      6.280190
  O      -0.910213     -1.627483      6.080162
  N       0.420744     -3.378687      5.425301
  C      -0.184985     -3.744638      4.207398
  C       0.617837     -4.368605      3.236617
  C       0.078906     -4.763258      2.017452
  C      -1.262123     -4.508088      1.759109
  F      -1.770426     -4.914149      0.567338
  C      -2.096352     -3.902495      2.704894
  C      -3.552017     -3.632250      2.482423
  O      -4.358452     -3.783989      3.388823
  C      -3.984361     -3.022250      1.140316
  C      -4.216178     -1.558693      1.429157
  C      -5.514528     -1.082100      1.669748
  C      -5.677733      0.212352      2.153502
  N      -4.637124      1.015968      2.384692
  C      -3.378665      0.587844      2.098218
  C      -3.126468     -0.703669      1.607324
  C      -1.543051     -3.540016      3.944148
  C      -7.621052     -7.415248     12.643410
  C      -7.617922     -7.573830     11.135837
  O      -7.681039     -8.664689     10.575404
  N      -7.545228     -6.371041     10.457228
  C      -7.534236     -6.134513      9.074910
  C      -7.644077     -7.159206      8.113025
  C      -7.633132     -6.836417      6.760049
  C      -7.515596     -5.513177      6.355657
  F      -7.521124     -5.269484      5.019080
  C      -7.399008     -4.463259      7.280892
  C      -7.259015     -3.009209      6.957082
  O      -7.163911     -2.185524      7.866055
  C      -7.237337     -2.573205      5.498164
  C      -7.039680     -1.097280      5.316743
  C      -8.104661     -0.236023      5.032474
  C      -7.821462      1.110891      4.806712
  N      -6.592819      1.632907      4.841235
  C      -5.559709      0.818658      5.141194
  C      -5.758584     -0.555323      5.392880
  C      -7.412343     -4.812222      8.641840
  H     -10.909415      0.593944      6.390476
  H     -11.636795      1.065324      7.940664
  H     -11.910694      2.075212      6.490396
  H      -9.087318      0.592885      8.045741
  H      -6.875512      0.048507      8.375253
  H      -4.606095      0.778220      9.081913
  H      -5.974599      7.225900      8.201624
  H      -7.485849      6.286361      8.088884
  H      -7.994446      5.363895      5.906411
  H      -7.198034      4.067285      3.921464
  H      -3.860893      5.805305      7.128841
  H      -8.183471      4.149377      8.356436
  H       1.983566     -1.958485      7.180071
  H       0.566592     -1.444299      8.142442
  H       1.019715     -3.172145      8.046471
  H       1.291495     -3.858303      5.641111
  H       1.676019     -4.546341      3.439408
  H       0.685941     -5.266052      1.264583
  H      -3.218398     -3.163371      0.370455
  H      -4.917600     -3.505424      0.822324
  H      -6.381448     -1.724598      1.522003
  H      -6.664770      0.610576      2.391359
  H      -2.107494     -1.054100      1.440838
  H      -2.190871     -3.089706      4.692599
  H      -7.628053     -8.408471     13.102204
  H      -6.733649     -6.862465     12.985612
  H      -8.511308     -6.859275     12.973719
  H      -7.487689     -5.536725     11.035578
  H      -7.737400     -8.192100      8.437833
  H      -7.720059     -7.615300      6.001987
  H      -8.174578     -2.909993      5.027843
  H      -6.437559     -3.131081      4.982811
  H      -9.128504     -0.607976      4.965123
  H      -8.630315      1.813698      4.579209
  H      -4.917361     -1.221112      5.579894
  H      -7.322211     -3.995662      9.361674
  N      -3.891367      3.802007      2.041125
  H      -4.629480      4.504599      1.998333
  H      -3.701301      3.425823      1.113115
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.792577095190
  N      -3.055299      4.297450      4.879443
  Mo     -3.657559      2.763137      3.699383
  N      -4.289287      1.393802      5.107613
  C      -3.263824      0.619518      5.815589
  C      -2.089068      1.513134      6.122370
  N      -1.629989      2.153801      4.860052
  C      -0.885610      3.413738      5.114664
  C      -1.852389      4.450486      5.659494
  C      -0.804858      1.211064      4.054144
  C      -1.092616      1.458438      2.574718
  N      -2.522237      1.583943      2.466048
  H      -1.428377      5.463189      5.551391
  H      -2.048233      4.297189      6.736685
  H      -0.480659      3.751539      4.150387
  H      -0.044575      3.230599      5.803129
  H      -0.694496      0.640223      1.955261
  H      -0.619047      2.391265      2.229320
  H      -1.094609      0.186207      4.317746
  H       0.259524      1.340430      4.306965
  H      -3.665202      0.219116      6.759911
  H      -2.938630     -0.251113      5.218806
  H      -2.399604      2.299122      6.821027
  H      -1.267734      0.935509      6.575912
  C     -11.114484      1.403037      6.992613
  C      -9.912819      2.260657      7.334301
  O      -9.851716      3.462206      7.072277
  N      -8.902009      1.569945      7.965473
  C      -7.638795      2.045936      8.354868
  C      -6.621040      1.101553      8.567040
  C      -5.356170      1.514893      8.968709
  C      -5.107100      2.868974      9.164893
  F      -3.844634      3.245990      9.494146
  C      -6.097777      3.837739      8.956063
  C      -5.813750      5.299838      9.117328
  O      -5.115812      5.734813     10.018327
  C      -6.385803      6.224866      8.026812
  C      -5.982321      5.687230      6.680383
  C      -6.932193      5.224120      5.755374
  C      -6.504822      4.501809      4.647064
  N      -5.206756      4.283502      4.413905
  C      -4.274154      4.782459      5.268000
  C      -4.621709      5.497201      6.417785
  C      -7.366537      3.405469      8.539342
  C       0.832782     -2.286507      7.546678
  C      -0.036869     -2.407428      6.313139
  O      -0.997616     -1.665769      6.093787
  N       0.344728     -3.414237      5.457612
  C      -0.230553     -3.759626      4.219264
  C       0.591980     -4.371359      3.257267
  C       0.077007     -4.751629      2.023017
  C      -1.258698     -4.492412      1.741041
  F      -1.744885     -4.888003      0.536648
  C      -2.110312     -3.895434      2.676674
  C      -3.563744     -3.630135      2.434451
  O      -4.382446     -3.796095      3.326769
  C      -3.981023     -3.004411      1.095712
  C      -4.214357     -1.543717      1.398906
  C      -5.514530     -1.073015      1.641769
  C      -5.682105      0.216767      2.135836
  N      -4.644182      1.022189      2.374270
  C      -3.384144      0.600784      2.085198
  C      -3.127474     -0.686443      1.584952
  C      -1.581502     -3.548300      3.930351
  C      -7.628779     -7.383627     12.660094
  C      -7.602832     -7.550363     11.153711
  O      -7.636851     -8.645358     10.598814
  N      -7.542207     -6.350181     10.469192
  C      -7.518102     -6.121510      9.085672
  C      -7.601664     -7.153539      8.128797
  C      -7.580222     -6.838822      6.774079
  C      -7.477543     -5.516492      6.362933
  F      -7.472674     -5.280633      5.025135
  C      -7.387082     -4.459383      7.283048
  C      -7.266009     -3.005712      6.950892
  O      -7.206213     -2.172763      7.854714
  C      -7.217255     -2.580213      5.489597
  C      -7.027855     -1.103978      5.304582
  C      -8.096076     -0.248896      5.015058
  C      -7.819541      1.099558      4.790551
  N      -6.593895      1.628453      4.829074
  C      -5.557662      0.819586      5.131887
  C      -5.750066     -0.554800      5.384934
  C      -7.410783     -4.800164      8.645948
  H     -10.823745      0.546281      6.366135
  H     -11.578318      1.004812      7.907164
  H     -11.845832      2.014222      6.455288
  H      -9.018825      0.561444      8.029863
  H      -6.812026      0.040504      8.388506
  H      -4.553605      0.792226      9.118385
  H      -5.974454      7.225433      8.216363
  H      -7.481509      6.279016      8.110627
  H      -7.998584      5.358472      5.932517
  H      -7.210411      4.067915      3.940559
  H      -3.859073      5.813292      7.130173
  H      -8.155922      4.128577      8.356766
  H       1.862503     -2.013316      7.270692
  H       0.419627     -1.512917      8.200994
  H       0.876496     -3.239319      8.093937
  H       1.206224     -3.901869      5.691858
  H       1.645160     -4.554459      3.480223
  H       0.697571     -5.248038      1.276935
  H      -3.210119     -3.137918      0.329524
  H      -4.913519     -3.481490      0.766951
  H      -6.379225     -1.717197      1.488343
  H      -6.671091      0.609529      2.375486
  H      -2.107493     -1.032202      1.415225
  H      -2.244323     -3.105725      4.670321
  H      -7.614967     -8.374155     13.124548
  H      -6.761320     -6.804983     13.010582
  H      -8.538217     -6.850518     12.975541
  H      -7.506618     -5.511754     11.043349
  H      -7.683029     -8.185820      8.458723
  H      -7.647276     -7.623411      6.019904
  H      -8.143495     -2.926145      5.004023
  H      -6.404909     -3.135837      4.992197
  H      -9.117325     -0.626508      4.943227
  H      -8.631427      1.797971      4.560426
  H      -4.905752     -1.215362      5.576575
  H      -7.341474     -3.977899      9.361600
  N      -3.921973      3.811699      2.039286
  H      -4.661633      4.512976      2.004549
  H      -3.742406      3.434761      1.109419
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.792829511110
  N      -3.069390      4.308259      4.888505
  Mo     -3.677098      2.778370      3.703411
  N      -4.300614      1.396713      5.096082
  C      -3.273775      0.630095      5.812897
  C      -2.101707      1.525603      6.120700
  N      -1.642739      2.166983      4.860338
  C      -0.897251      3.426318      5.115166
  C      -1.861740      4.463855      5.660965
  C      -0.821409      1.227809      4.049170
  C      -1.109508      1.488736      2.573879
  N      -2.539920      1.608515      2.461693
  H      -1.439326      5.476630      5.547694
  H      -2.051930      4.313821      6.739579
  H      -0.492607      3.764523      4.151128
  H      -0.055767      3.242718      5.803090
  H      -0.705253      0.680394      1.945684
  H      -0.639997      2.427995      2.241400
  H      -1.111649      0.201678      4.306603
  H       0.243995      1.353957      4.300074
  H      -3.678975      0.233894      6.757544
  H      -2.944821     -0.242685      5.222177
  H      -2.415301      2.311328      6.818695
  H      -1.280358      0.950724      6.576638
  C     -11.055047      1.354056      6.990382
  C      -9.864534      2.220650      7.345828
  O      -9.820037      3.427543      7.103832
  N      -8.840783      1.529838      7.957159
  C      -7.586224      2.015341      8.362497
  C      -6.563822      1.077825      8.585697
  C      -5.306843      1.498618      9.005145
  C      -5.069462      2.853219      9.207912
  F      -3.815928      3.236674      9.559458
  C      -6.065094      3.814540      8.992335
  C      -5.794034      5.277335      9.163931
  O      -5.098360      5.711989     10.067388
  C      -6.376206      6.206112      8.080947
  C      -5.982500      5.678504      6.726541
  C      -6.939945      5.218159      5.807448
  C      -6.521238      4.503512      4.689801
  N      -5.224178      4.291102      4.444881
  C      -4.285191      4.788340      5.292806
  C      -4.624455      5.495587      6.449217
  C      -7.325773      3.375733      8.558493
  C       0.776513     -2.287076      7.530806
  C      -0.067103     -2.411706      6.279958
  O      -1.006202     -1.653818      6.024628
  N       0.314903     -3.436857      5.446810
  C      -0.238167     -3.778053      4.196842
  C       0.594932     -4.395315      3.247530
  C       0.095933     -4.771211      2.005232
  C      -1.233451     -4.501529      1.703328
  F      -1.705814     -4.894196      0.492600
  C      -2.094387     -3.899467      2.626641
  C      -3.544534     -3.631347      2.366181
  O      -4.375896     -3.811442      3.243833
  C      -3.945204     -2.986564      1.032481
  C      -4.190727     -1.529045      1.344703
  C      -5.497808     -1.074516      1.580273
  C      -5.683719      0.209687      2.080665
  N      -4.657967      1.024394      2.339228
  C      -3.390235      0.619757      2.061633
  C      -3.115476     -0.659416      1.547478
  C      -1.582147     -3.556269      3.887493
  C      -7.732413     -7.299144     12.710413
  C      -7.646943     -7.486665     11.208980
  O      -7.626790     -8.590148     10.670433
  N      -7.599221     -6.295197     10.507893
  C      -7.537534     -6.087942      9.122020
  C      -7.566146     -7.137711      8.180705
  C      -7.510881     -6.845285      6.822035
  C      -7.427380     -5.527882      6.391574
  F      -7.388403     -5.313363      5.051122
  C      -7.391910     -4.453551      7.295643
  C      -7.297767     -3.004046      6.939459
  O      -7.309501     -2.151281      7.825927
  C      -7.190478     -2.605420      5.473103
  C      -7.014940     -1.129778      5.269742
  C      -8.087691     -0.289445      4.956010
  C      -7.823777      1.062614      4.732842
  N      -6.605276      1.606762      4.787850
  C      -5.564912      0.810673      5.106958
  C      -5.745182     -0.564673      5.364624
  C      -7.449547     -4.771848      8.663027
  H     -10.753115      0.507175      6.356521
  H     -11.517058      0.941790      7.899576
  H     -11.791146      1.963450      6.457379
  H      -8.944134      0.518673      8.003022
  H      -6.750876      0.016651      8.404816
  H      -4.501924      0.782264      9.167661
  H      -5.966764      7.206928      8.272932
  H      -7.471198      6.255934      8.173280
  H      -8.005131      5.347751      5.995930
  H      -7.231649      4.072022      3.987011
  H      -3.856643      5.812622      7.155732
  H      -8.118423      4.093964      8.372963
  H       1.815069     -2.029238      7.273690
  H       0.359246     -1.500343      8.166516
  H       0.796328     -3.233891      8.089551
  H       1.160717     -3.938560      5.706272
  H       1.643101     -4.586370      3.486803
  H       0.723463     -5.272212      1.268064
  H      -3.164551     -3.107164      0.273658
  H      -4.872937     -3.462886      0.689487
  H      -6.353719     -1.727249      1.414180
  H      -6.680341      0.590106      2.309400
  H      -2.090513     -0.992772      1.382545
  H      -2.252913     -3.105459      4.614622
  H      -7.689638     -8.281094     13.191098
  H      -6.906043     -6.675167     13.081811
  H      -8.676723     -6.805321     12.984762
  H      -7.607725     -5.447473     11.069239
  H      -7.631600     -8.166154      8.525579
  H      -7.535916     -7.643604      6.079837
  H      -8.092693     -2.972132      4.957909
  H      -6.353164     -3.159357      5.018544
  H      -9.102525     -0.679840      4.867389
  H      -8.640285      1.750299      4.487357
  H      -4.894638     -1.213089      5.572992
  H      -7.423609     -3.936098      9.365918
  N      -3.972575      3.828668      2.050414
  H      -4.718087      4.524161      2.028045
  H      -3.807972      3.452116      1.117576
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.793148619411
  N      -3.084678      4.316341      4.896671
  Mo     -3.684416      2.791294      3.700197
  N      -4.299216      1.391984      5.077067
  C      -3.268674      0.633083      5.798458
  C      -2.101699      1.533385      6.110512
  N      -1.644306      2.184301      4.855611
  C      -0.905917      3.446430      5.117230
  C      -1.875572      4.477183      5.666076
  C      -0.818307      1.256818      4.037373
  C      -1.104510      1.532012      2.565093
  N      -2.535169      1.641233      2.451435
  H      -1.458935      5.492479      5.553813
  H      -2.062324      4.325199      6.745004
  H      -0.501698      3.790621      4.155270
  H      -0.064001      3.264465      5.805144
  H      -0.691368      0.735457      1.927873
  H      -0.642139      2.479212      2.245495
  H      -1.104333      0.227018      4.285047
  H       0.246475      1.384588      4.291308
  H      -3.674964      0.236666      6.742540
  H      -2.934421     -0.238350      5.209435
  H      -2.419987      2.313910      6.812554
  H      -1.277521      0.961767      6.565424
  C     -10.990340      1.239687      7.010745
  C      -9.816308      2.126184      7.370266
  O      -9.804817      3.339031      7.155278
  N      -8.771076      1.447839      7.958790
  C      -7.529221      1.955815      8.374139
  C      -6.493506      1.035381      8.606793
  C      -5.246548      1.475024      9.036753
  C      -5.031754      2.833057      9.240182
  F      -3.788237      3.235652      9.603326
  C      -6.042056      3.777881      9.018705
  C      -5.795433      5.244458      9.195584
  O      -5.109920      5.687087     10.103002
  C      -6.391274      6.168870      8.116063
  C      -5.999049      5.650551      6.757382
  C      -6.957558      5.186531      5.841058
  C      -6.539100      4.483246      4.716189
  N      -5.241120      4.284773      4.463716
  C      -4.302472      4.783814      5.309903
  C      -4.641348      5.481967      6.471874
  C      -7.292223      3.320128      8.575171
  C       0.711230     -2.363607      7.532796
  C      -0.111093     -2.464091      6.265934
  O      -1.048942     -1.703973      6.012619
  N       0.288720     -3.469948      5.417309
  C      -0.238750     -3.781172      4.147829
  C       0.614922     -4.365078      3.196089
  C       0.139690     -4.711732      1.935929
  C      -1.186931     -4.445532      1.620017
  F      -1.637963     -4.807831      0.391850
  C      -2.067591     -3.875901      2.545143
  C      -3.516160     -3.614149      2.267046
  O      -4.359248     -3.818805      3.127952
  C      -3.900209     -2.941265      0.942678
  C      -4.157535     -1.491429      1.280430
  C      -5.468464     -1.051990      1.523691
  C      -5.665728      0.222207      2.044042
  N      -4.647524      1.041088      2.318450
  C      -3.376390      0.652003      2.034258
  C      -3.090465     -0.615260      1.496885
  C      -1.579558     -3.562445      3.822932
  C      -7.865677     -7.165515     12.794156
  C      -7.730834     -7.384372     11.300877
  O      -7.675960     -8.498789     10.788192
  N      -7.683691     -6.208114     10.574467
  C      -7.587816     -6.031622      9.186263
  C      -7.577975     -7.103237      8.269368
  C      -7.489762     -6.841821      6.906203
  C      -7.410183     -5.533893      6.447305
  F      -7.338007     -5.349537      5.104016
  C      -7.413474     -4.438510      7.326621
  C      -7.328877     -2.997207      6.938013
  O      -7.393872     -2.122738      7.800824
  C      -7.162653     -2.631400      5.468374
  C      -6.993210     -1.158275      5.243311
  C      -8.069762     -0.329089      4.913959
  C      -7.815980      1.024135      4.686641
  N      -6.602898      1.579258      4.748883
  C      -5.558294      0.793476      5.078901
  C      -5.728518     -0.582139      5.342499
  C      -7.504551     -4.725509      8.699086
  H     -10.675268      0.406615      6.365729
  H     -11.438546      0.808125      7.917846
  H     -11.741782      1.840347      6.489387
  H      -8.850116      0.433681      7.987621
  H      -6.668097     -0.027994      8.428206
  H      -4.435036      0.768251      9.208004
  H      -5.993599      7.174155      8.308729
  H      -7.486377      6.204997      8.213468
  H      -8.022290      5.306928      6.037683
  H      -7.248538      4.050191      4.013571
  H      -3.873033      5.801641      7.176501
  H      -8.096140      4.024995      8.387246
  H       1.750246     -2.087314      7.298146
  H       0.275416     -1.597918      8.181563
  H       0.733135     -3.324207      8.067121
  H       1.130516     -3.975979      5.680825
  H       1.660677     -4.552546      3.447977
  H       0.784053     -5.186536      1.196081
  H      -3.106915     -3.041207      0.193937
  H      -4.820419     -3.414954      0.576740
  H      -6.318593     -1.708899      1.345302
  H      -6.666103      0.590597      2.275129
  H      -2.062574     -0.935205      1.324186
  H      -2.265117     -3.135541      4.549895
  H      -7.806358     -8.134383     13.298920
  H      -7.071853     -6.506211     13.175015
  H      -8.833589     -6.697421     13.028333
  H      -7.722118     -5.348230     11.115620
  H      -7.639293     -8.124003      8.636789
  H      -7.485298     -7.657393      6.182724
  H      -8.043208     -3.014161      4.927515
  H      -6.307052     -3.189020      5.056151
  H      -9.080090     -0.729125      4.817912
  H      -8.636934      1.702957      4.431769
  H      -4.873301     -1.220631      5.563834
  H      -7.509079     -3.873297      9.382299
  N      -4.006064      3.843891      2.054463
  H      -4.759240      4.531672      2.041244
  H      -3.839347      3.475563      1.118724
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.793762077694
  N      -3.109157      4.315021      4.923519
  Mo     -3.691665      2.810688      3.693025
  N      -4.293146      1.367132      5.029886
  C      -3.257262      0.615086      5.753150
  C      -2.099896      1.521732      6.081942
  N      -1.642964      2.200599      4.844117
  C      -0.918829      3.464815      5.130973
  C      -1.900106      4.476800      5.693833
  C      -0.808528      1.301525      4.005475
  C      -1.091903      1.614322      2.540393
  N      -2.522474      1.705048      2.426164
  H      -1.492894      5.497514      5.595378
  H      -2.084624      4.310323      6.770858
  H      -0.512926      3.829270      4.177358
  H      -0.077629      3.279703      5.819219
  H      -0.663169      0.844892      1.880631
  H      -0.642696      2.577653      2.251125
  H      -1.085516      0.262469      4.228196
  H       0.255521      1.429763      4.264840
  H      -3.665293      0.211085      6.693027
  H      -2.913938     -0.248265      5.158304
  H      -2.427786      2.285906      6.798031
  H      -1.270877      0.952201      6.530705
  C     -10.893634      0.990156      7.071508
  C      -9.747049      1.910524      7.432705
  O      -9.797241      3.131307      7.276739
  N      -8.660219      1.255443      7.969219
  C      -7.437465      1.800332      8.390468
  C      -6.375159      0.909854      8.615544
  C      -5.139877      1.378791      9.048093
  C      -4.962842      2.740112      9.261973
  F      -3.730664      3.174228      9.624676
  C      -6.002623      3.656436      9.054592
  C      -5.799031      5.127148      9.255975
  O      -5.128232      5.572194     10.172598
  C      -6.422129      6.057054      8.195726
  C      -6.031267      5.572004      6.824493
  C      -6.988535      5.108180      5.907081
  C      -6.567393      4.434493      4.766071
  N      -5.267766      4.260838      4.502026
  C      -4.332504      4.756670      5.351415
  C      -4.673780      5.432507      6.525860
  C      -7.240113      3.169607      8.608452
  C       0.681660     -2.445610      7.503031
  C      -0.121517     -2.506861      6.222081
  O      -1.064504     -1.747455      5.986905
  N       0.297414     -3.481444      5.345551
  C      -0.202660     -3.746428      4.052689
  C       0.675497     -4.280005      3.094906
  C       0.229126     -4.584245      1.813253
  C      -1.095380     -4.326052      1.484628
  F      -1.522207     -4.645142      0.235923
  C      -2.000494     -3.803767      2.414536
  C      -3.446539     -3.549325      2.112785
  O      -4.303490     -3.777463      2.954648
  C      -3.807958     -2.848793      0.795805
  C      -4.094665     -1.413201      1.164238
  C      -5.412503     -0.999562      1.415524
  C      -5.630394      0.257876      1.967621
  N      -4.626013      1.083280      2.269653
  C      -3.348835      0.719640      1.977010
  C      -3.042581     -0.526412      1.404507
  C      -1.541448     -3.532348      3.712663
  C      -8.123407     -6.858906     12.959640
  C      -7.930619     -7.146755     11.484937
  O      -7.853427     -8.283477     11.027762
  N      -7.862469     -6.005992     10.705287
  C      -7.720136     -5.896118      9.314162
  C      -7.677926     -7.010662      8.450898
  C      -7.540734     -6.815287      7.080754
  C      -7.442722     -5.530973      6.562341
  F      -7.320483     -5.410952      5.215589
  C      -7.479396     -4.394545      7.387251
  C      -7.380938     -2.974215      6.933242
  O      -7.491498     -2.059646      7.748775
  C      -7.139565     -2.674971      5.457879
  C      -6.964825     -1.210557      5.184858
  C      -8.042651     -0.395378      4.825186
  C      -7.797829      0.957353      4.586841
  N      -6.591616      1.523913      4.663844
  C      -5.544241      0.751094      5.014789
  C      -5.704708     -0.624346      5.288144
  C      -7.620803     -4.615114      8.767666
  H     -10.561998      0.189237      6.395803
  H     -11.304741      0.516089      7.975014
  H     -11.679113      1.576795      6.585573
  H      -8.694005      0.237804      7.960294
  H      -6.528093     -0.155424      8.433087
  H      -4.314619      0.685844      9.212718
  H      -6.046522      7.067823      8.402230
  H      -7.517166      6.065441      8.301973
  H      -8.052637      5.209708      6.116856
  H      -7.272922      4.002826      4.058737
  H      -3.906454      5.749212      7.232707
  H      -8.066851      3.851595      8.434001
  H       1.717763     -2.140888      7.292853
  H       0.223977     -1.714360      8.176040
  H       0.713950     -3.426574      7.998079
  H       1.136137     -3.994005      5.605608
  H       1.719230     -4.459903      3.359877
  H       0.895794     -5.018587      1.068527
  H      -2.989178     -2.915074      0.071284
  H      -4.707809     -3.329037      0.389729
  H      -6.252186     -1.663563      1.215671
  H      -6.636946      0.605186      2.202584
  H      -2.008986     -0.823428      1.224815
  H      -2.243318     -3.139351      4.442172
  H      -8.062599     -7.800671     13.513058
  H      -7.359830     -6.162796     13.336270
  H      -9.109982     -6.403990     13.134585
  H      -7.923491     -5.121477     11.202750
  H      -7.751808     -8.012220      8.865542
  H      -7.510978     -7.664955      6.398416
  H      -7.996559     -3.078760      4.894340
  H      -6.268717     -3.248843      5.107734
  H      -9.047635     -0.805989      4.717596
  H      -8.622179      1.624916      4.313873
  H      -4.846346     -1.251441      5.530897
  H      -7.651000     -3.730890      9.408135
  N      -4.041377      3.887197      2.070189
  H      -4.806823      4.562040      2.073032
  H      -3.869569      3.538899      1.127776
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.794539730404
  N      -3.139061      4.305975      4.949407
  Mo     -3.707405      2.827363      3.681630
  N      -4.298413      1.340676      4.975795
  C      -3.258636      0.588152      5.695249
  C      -2.109020      1.497130      6.044583
  N      -1.651393      2.207882      4.826986
  C      -0.939555      3.471196      5.143646
  C      -1.931168      4.463223      5.723292
  C      -0.809348      1.339229      3.966815
  C      -1.088784      1.693348      2.510553
  N      -2.518677      1.768348      2.396259
  H      -1.531345      5.488720      5.644090
  H      -2.115784      4.277583      6.796939
  H      -0.531131      3.858296      4.200189
  H      -0.099506      3.278937      5.831645
  H      -0.647210      0.951434      1.828225
  H      -0.650310      2.670553      2.252593
  H      -1.080271      0.291808      4.160035
  H       0.253878      1.464702      4.233422
  H      -3.667811      0.172997      6.629305
  H      -2.908959     -0.264228      5.089110
  H      -2.443659      2.241828      6.778254
  H      -1.276463      0.925068      6.483838
  C     -10.755845      0.688914      7.151398
  C      -9.644908      1.652748      7.509937
  O      -9.771655      2.875087      7.428832
  N      -8.506002      1.034465      7.975105
  C      -7.304788      1.623970      8.393012
  C      -6.207470      0.772215      8.591318
  C      -4.983786      1.275900      9.015059
  C      -4.851860      2.638738      9.247725
  F      -3.630293      3.111387      9.597430
  C      -5.929681      3.518109      9.073600
  C      -5.780877      4.990998      9.309240
  O      -5.120961      5.437558     10.232043
  C      -6.449211      5.924581      8.279585
  C      -6.065941      5.480865      6.892887
  C      -7.022807      5.019612      5.974035
  C      -6.600224      4.380917      4.814614
  N      -5.299584      4.232873      4.537077
  C      -4.366975      4.722901      5.390623
  C      -4.709621      5.373600      6.578682
  C      -7.155148      2.996483      8.635380
  C       0.650581     -2.506220      7.493589
  C      -0.140282     -2.536062      6.204435
  O      -1.099580     -1.790108      5.993725
  N       0.310677     -3.465581      5.294449
  C      -0.162569     -3.685954      3.981283
  C       0.743708     -4.158302      3.019038
  C       0.327869     -4.422652      1.718284
  C      -0.996935     -4.185750      1.377636
  F      -1.396671     -4.465505      0.110556
  C      -1.930596     -3.720260      2.310545
  C      -3.375642     -3.482406      1.985478
  O      -4.243809     -3.737238      2.808887
  C      -3.720099     -2.762686      0.672682
  C      -4.039577     -1.340881      1.062728
  C      -5.364127     -0.952618      1.318820
  C      -5.603162      0.290597      1.894954
  N      -4.613476      1.124745      2.218573
  C      -3.330742      0.786490      1.918978
  C      -3.003325     -0.441319      1.320805
  C      -1.501493     -3.488993      3.626937
  C      -8.381289     -6.536448     13.099601
  C      -8.140045     -6.890883     11.647082
  O      -8.049973     -8.046928     11.244843
  N      -8.049002     -5.787232     10.817669
  C      -7.866354     -5.742383      9.427819
  C      -7.802092     -6.895876      8.618935
  C      -7.622358     -6.765088      7.246035
  C      -7.502501     -5.506594      6.671653
  F      -7.335967     -5.448702      5.325664
  C      -7.561637     -4.333186      7.441488
  C      -7.443371     -2.937080      6.925862
  O      -7.580105     -1.986217      7.695556
  C      -7.147034     -2.703087      5.447168
  C      -6.958556     -1.250040      5.125640
  C      -8.033850     -0.444774      4.735622
  C      -7.791619      0.905413      4.483329
  N      -6.589768      1.477400      4.573321
  C      -5.543200      0.712991      4.944789
  C      -5.699892     -0.660760      5.229807
  C      -7.747146     -4.488718      8.825563
  H     -10.410146     -0.065818      6.431820
  H     -11.108160      0.158796      8.048630
  H     -11.588170      1.253249      6.720145
  H      -8.482605      0.017272      7.916344
  H      -6.331059     -0.293338      8.397217
  H      -4.140267      0.599614      9.156308
  H      -6.103506      6.942361      8.502006
  H      -7.542365      5.894389      8.402967
  H      -8.085516      5.100686      6.198559
  H      -7.302143      3.952652      4.101610
  H      -3.942138      5.684437      7.287740
  H      -8.010806      3.649114      8.487060
  H       1.677184     -2.158982      7.304663
  H       0.164811     -1.819277      8.193077
  H       0.711024     -3.505856      7.946486
  H       1.155776     -3.971939      5.545100
  H       1.786938     -4.320516      3.296667
  H       1.020351     -4.808674      0.970771
  H      -2.878195     -2.797214     -0.026794
  H      -4.596210     -3.254377      0.229974
  H      -6.192786     -1.624948      1.102062
  H      -6.615602      0.617163      2.132732
  H      -1.964147     -0.715221      1.136767
  H      -2.221668     -3.139685      4.359513
  H      -8.325509     -7.450094     13.698652
  H      -7.641106     -5.810781     13.466336
  H      -9.379813     -6.090254     13.221177
  H      -8.125570     -4.880648     11.271328
  H      -7.892193     -7.876285      9.078278
  H      -7.575476     -7.645839      6.605504
  H      -7.989478     -3.123427      4.873560
  H      -6.270831     -3.295717      5.147777
  H      -9.035385     -0.861063      4.619094
  H      -8.615988      1.564686      4.191239
  H      -4.841822     -1.280061      5.493486
  H      -7.794908     -3.575786      9.422963
  N      -4.080583      3.930444      2.084501
  H      -4.856275      4.594103      2.104113
  H      -3.901329      3.606276      1.134890
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.794406614566
  N      -3.165126      4.286938      4.961002
  Mo     -3.728020      2.835550      3.659235
  N      -4.310987      1.315142      4.918878
  C      -3.267630      0.553674      5.625298
  C      -2.122094      1.461055      5.993509
  N      -1.663917      2.201207      4.794859
  C      -0.959556      3.460424      5.138895
  C      -1.957274      4.435052      5.737147
  C      -0.818654      1.358708      3.914362
  C      -1.096756      1.750081      2.467120
  N      -2.526404      1.817071      2.356247
  H      -1.561684      5.463683      5.677595
  H      -2.141518      4.229217      6.806988
  H      -0.550089      3.868510      4.204759
  H      -0.119476      3.258321      5.824276
  H      -0.650175      1.029207      1.765768
  H      -0.663206      2.735747      2.233941
  H      -1.088224      0.305686      4.078584
  H       0.244494      1.478007      4.185768
  H      -3.673768      0.124003      6.553199
  H      -2.915789     -0.285909      5.002840
  H      -2.459128      2.186835      6.744898
  H      -1.287775      0.882108      6.421558
  C     -10.611394      0.411321      7.261405
  C      -9.530044      1.414277      7.604216
  O      -9.723916      2.630507      7.594917
  N      -8.342093      0.835436      7.985003
  C      -7.158304      1.464779      8.386880
  C      -6.025303      0.652206      8.541167
  C      -4.809479      1.189084      8.941661
  C      -4.718628      2.550517      9.197314
  F      -3.503771      3.061277      9.517747
  C      -5.832664      3.391890      9.071448
  C      -5.733863      4.863222      9.342109
  O      -5.074491      5.309665     10.264201
  C      -6.455401      5.798179      8.350205
  C      -6.088006      5.395774      6.947420
  C      -7.047506      4.942591      6.027504
  C      -6.627822      4.335857      4.850735
  N      -5.327906      4.204996      4.558749
  C      -4.394229      4.686394      5.414961
  C      -4.734019      5.314199      6.616050
  C      -7.051042      2.837403      8.655006
  C       0.580935     -2.534570      7.530136
  C      -0.192727     -2.544167      6.230430
  O      -1.187855     -1.839665      6.044075
  N       0.314546     -3.409872      5.286976
  C      -0.127105     -3.595631      3.956525
  C       0.814454     -3.998941      2.997923
  C       0.435136     -4.233522      1.680261
  C      -0.890720     -4.035338      1.320654
  F      -1.253755     -4.289024      0.036903
  C      -1.859738     -3.632307      2.248239
  C      -3.304998     -3.425276      1.899806
  O      -4.179725     -3.708881      2.707214
  C      -3.644275     -2.703741      0.584922
  C      -3.999170     -1.294194      0.984061
  C      -5.329990     -0.928832      1.239919
  C      -5.589558      0.305113      1.829308
  N      -4.614235      1.151527      2.163766
  C      -3.326843      0.836351      1.859739
  C      -2.978614     -0.380244      1.252341
  C      -1.465776     -3.433092      3.581150
  C      -8.589851     -6.282626     13.192139
  C      -8.316333     -6.685911     11.758388
  O      -8.219036     -7.854651     11.397212
  N      -8.208596     -5.610972     10.893666
  C      -7.998212     -5.612929      9.507452
  C      -7.920283     -6.792413      8.738264
  C      -7.713180     -6.707846      7.365515
  C      -7.578895     -5.469399      6.752116
  F      -7.384143     -5.455292      5.408867
  C      -7.650676     -4.271495      7.481828
  C      -7.516868     -2.895383      6.924046
  O      -7.663031     -1.921751      7.664419
  C      -7.190423     -2.707150      5.443883
  C      -6.980975     -1.264880      5.083357
  C      -8.049934     -0.460600      4.671961
  C      -7.800292      0.884510      4.403554
  N      -6.597138      1.451865      4.497797
  C      -5.555076      0.687320      4.881938
  C      -5.718045     -0.683322      5.180296
  C      -7.864936     -4.380427      8.866459
  H     -10.267274     -0.299504      6.498033
  H     -10.894046     -0.167364      8.153362
  H     -11.489820      0.950439      6.893990
  H      -8.265222     -0.176901      7.870581
  H      -6.118833     -0.411925      8.331855
  H      -3.946975      0.530441      9.045038
  H      -6.137350      6.821297      8.588295
  H      -7.544361      5.730058      8.496590
  H      -8.108142      5.007761      6.265929
  H      -7.329427      3.914620      4.133118
  H      -3.963285      5.616350      7.325260
  H      -7.934546      3.460524      8.543627
  H       1.587581     -2.120428      7.371471
  H       0.049260     -1.911287      8.255407
  H       0.694283     -3.549943      7.935283
  H       1.177718     -3.888815      5.529422
  H       1.857257     -4.131033      3.292616
  H       1.158482     -4.566711      0.936775
  H      -2.787042     -2.711128     -0.095857
  H      -4.496025     -3.214913      0.117333
  H      -6.147715     -1.611413      1.014007
  H      -6.607178      0.612248      2.070184
  H      -1.934319     -0.634745      1.069756
  H      -2.210047     -3.137991      4.312837
  H      -8.540202     -7.174176     13.824024
  H      -7.864635     -5.537337     13.548800
  H      -9.594644     -5.841804     13.276013
  H      -8.295596     -4.689652     11.315009
  H      -8.022696     -7.756445      9.228649
  H      -7.656502     -7.609593      6.755818
  H      -8.028090     -3.135659      4.869204
  H      -6.316092     -3.318134      5.178067
  H      -9.052363     -0.873557      4.553926
  H      -8.620377      1.542223      4.096588
  H      -4.864325     -1.302509      5.456255
  H      -7.923236     -3.448503      9.432313
  N      -4.115113      3.969702      2.090499
  H      -4.896300      4.626714      2.126918
  H      -3.932585      3.669549      1.133664
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.795455794238
  N      -3.155581      4.288091      4.918193
  Mo     -3.736158      2.819733      3.644881
  N      -4.322806      1.327642      4.938918
  C      -3.280750      0.566707      5.645220
  C      -2.126399      1.472739      5.992571
  N      -1.670648      2.189139      4.777839
  C      -0.954928      3.448127      5.096202
  C      -1.942175      4.440670      5.684206
  C      -0.836264      1.323087      3.908845
  C      -1.120862      1.688380      2.455261
  N      -2.551567      1.768562      2.353479
  H      -1.539602      5.465107      5.603522
  H      -2.121417      4.254474      6.758620
  H      -0.548092      3.837334      4.152599
  H      -0.112475      3.249576      5.779478
  H      -0.688017      0.947268      1.766358
  H      -0.677730      2.663806      2.197649
  H      -1.114456      0.276358      4.092711
  H       0.228962      1.439232      4.172020
  H      -3.681106      0.151287      6.581954
  H      -2.939550     -0.283845      5.031259
  H      -2.452458      2.213565      6.733467
  H      -1.293791      0.893168      6.424942
  C     -10.664480      0.628077      7.304465
  C      -9.558029      1.608169      7.635794
  O      -9.720652      2.828809      7.609500
  N      -8.382181      1.004351      8.012166
  C      -7.180469      1.607629      8.397913
  C      -6.062337      0.772781      8.546818
  C      -4.831785      1.289800      8.926833
  C      -4.709386      2.651100      9.167600
  F      -3.478596      3.141461      9.460590
  C      -5.805743      3.513021      9.044560
  C      -5.680587      4.984900      9.290097
  O      -5.005785      5.440081     10.196169
  C      -6.408191      5.905298      8.291320
  C      -6.057757      5.472633      6.893113
  C      -7.025765      5.014193      5.984817
  C      -6.616956      4.375947      4.820112
  N      -5.320218      4.221358      4.524652
  C      -4.377534      4.710830      5.367725
  C      -4.705899      5.366387      6.557213
  C      -7.040574      2.978823      8.650260
  C       0.557641     -2.488193      7.587522
  C      -0.218181     -2.516241      6.288824
  O      -1.222095     -1.825407      6.098384
  N       0.297821     -3.382796      5.351572
  C      -0.145896     -3.591795      4.026339
  C       0.800708     -3.995006      3.072454
  C       0.424093     -4.249257      1.757833
  C      -0.903943     -4.070231      1.395186
  F      -1.260210     -4.344307      0.113520
  C      -1.878366     -3.667333      2.317786
  C      -3.325736     -3.476804      1.970373
  O      -4.196442     -3.764491      2.779936
  C      -3.675921     -2.773019      0.648765
  C      -4.032653     -1.361702      1.038051
  C      -5.363067     -0.993080      1.291291
  C      -5.621356      0.248732      1.866275
  N      -4.644704      1.101811      2.181828
  C      -3.358670      0.781537      1.878683
  C      -3.011157     -0.446270      1.295639
  C      -1.486597     -3.451253      3.649057
  C      -8.526196     -6.559527     13.089457
  C      -8.246898     -6.910252     11.642752
  O      -8.127678     -8.064462     11.243087
  N      -8.157353     -5.805363     10.814741
  C      -7.944716     -5.755874      9.430043
  C      -7.843145     -6.905910      8.620500
  C      -7.637384     -6.769549      7.251566
  C      -7.528160     -5.508211      6.681260
  F      -7.335298     -5.443716      5.339030
  C      -7.622464     -4.338313      7.452257
  C      -7.515839     -2.941437      6.944159
  O      -7.680610     -2.001445      7.721466
  C      -7.196024     -2.697296      5.471364
  C      -6.998521     -1.244297      5.138335
  C      -8.071727     -0.436284      4.742954
  C      -7.823616      0.908946      4.474461
  N      -6.617599      1.475019      4.551886
  C      -5.572729      0.708815      4.925080
  C      -5.735438     -0.661244      5.229797
  C      -7.834550     -4.499453      8.832296
  H     -10.338520     -0.099620      6.548241
  H     -10.959632      0.065406      8.202603
  H     -11.530195      1.184175      6.932244
  H      -8.330007     -0.011037      7.903405
  H      -6.175471     -0.291263      8.346798
  H      -3.978888      0.619336      9.025155
  H      -6.079547      6.930587      8.505179
  H      -7.495728      5.848838      8.453481
  H      -8.085050      5.095998      6.223200
  H      -7.327122      3.948432      4.114585
  H      -3.927910      5.674963      7.255725
  H      -7.911377      3.619672      8.540275
  H       1.559117     -2.062718      7.425101
  H       0.019083     -1.867427      8.309944
  H       0.685255     -3.499384      7.999199
  H       1.169564     -3.845693      5.595938
  H       1.845257     -4.111795      3.367703
  H       1.151065     -4.583190      1.018107
  H      -2.825150     -2.785870     -0.039286
  H      -4.529246     -3.291294      0.191865
  H      -6.181477     -1.678840      1.077275
  H      -6.638405      0.557569      2.108888
  H      -1.967420     -0.705287      1.116779
  H      -2.236481     -3.164455      4.379771
  H      -8.459707     -7.470426     13.691544
  H      -7.813712     -5.813749     13.470194
  H      -9.538315     -6.139088     13.189007
  H      -8.261370     -4.900631     11.267251
  H      -7.927292     -7.888513      9.076754
  H      -7.563227     -7.648350      6.610872
  H      -8.028203     -3.121769      4.885853
  H      -6.313350     -3.291290      5.191497
  H      -9.076038     -0.846780      4.633130
  H      -8.646537      1.567873      4.177539
  H      -4.880248     -1.282081      5.492596
  H      -7.911074     -3.589262      9.430352
  N      -4.105800      3.940451      2.064381
  H      -4.876790      4.609446      2.092121
  H      -3.926929      3.628868      1.110612
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.795968878178
  N      -3.159691      4.298422      4.916136
  Mo     -3.734664      2.819105      3.651560
  N      -4.301436      1.330409      4.951323
  C      -3.251703      0.584427      5.663627
  C      -2.102307      1.499487      6.000468
  N      -1.657191      2.210717      4.779328
  C      -0.950463      3.477914      5.086923
  C      -1.942497      4.465814      5.673154
  C      -0.820556      1.347266      3.909826
  C      -1.112614      1.710948      2.457599
  N      -2.545471      1.777975      2.356622
  H      -1.550456      5.493464      5.584621
  H      -2.112645      4.283038      6.749837
  H      -0.551991      3.865234      4.139201
  H      -0.103206      3.292914      5.768132
  H      -0.673173      0.975757      1.766978
  H      -0.680396      2.691618      2.203249
  H      -1.092938      0.299743      4.093204
  H       0.244417      1.470587      4.168998
  H      -3.647932      0.172682      6.603989
  H      -2.903817     -0.269780      5.059192
  H      -2.431814      2.243621      6.736376
  H      -1.265434      0.929234      6.436029
  C     -10.683392      0.650003      7.253903
  C      -9.577921      1.624638      7.601741
  O      -9.723464      2.846548      7.536455
  N      -8.421016      1.014954      8.029586
  C      -7.227194      1.614596      8.448585
  C      -6.121980      0.772694      8.664721
  C      -4.903265      1.292581      9.084514
  C      -4.783471      2.660361      9.296517
  F      -3.564858      3.149990      9.634193
  C      -5.866388      3.527968      9.107673
  C      -5.733091      5.005137      9.325652
  O      -5.070657      5.470955     10.237338
  C      -6.426036      5.918483      8.293690
  C      -6.061257      5.467530      6.903911
  C      -7.029441      5.004084      5.998104
  C      -6.621967      4.362123      4.834717
  N      -5.326063      4.213603      4.538314
  C      -4.382035      4.710077      5.376359
  C      -4.708474      5.362720      6.568342
  C      -7.087006      2.990682      8.673495
  C       0.612744     -2.515818      7.500968
  C      -0.165940     -2.549792      6.203601
  O      -1.153466     -1.840412      5.998829
  N       0.336110     -3.433341      5.275056
  C      -0.113788     -3.644162      3.953816
  C       0.820249     -4.068533      2.994819
  C       0.429154     -4.318455      1.683623
  C      -0.897941     -4.114977      1.328841
  F      -1.266689     -4.385337      0.050190
  C      -1.858296     -3.696966      2.257512
  C      -3.306682     -3.489782      1.927660
  O      -4.171922     -3.779288      2.741442
  C      -3.669774     -2.768560      0.621686
  C      -4.018584     -1.356601      1.022023
  C      -5.347928     -0.996219      1.291857
  C      -5.606695      0.241588      1.872582
  N      -4.631578      1.097126      2.186522
  C      -3.346145      0.784915      1.876339
  C      -2.998736     -0.436389      1.276191
  C      -1.452341     -3.482315      3.583945
  C      -8.613814     -6.525228     13.101390
  C      -8.291500     -6.882854     11.665414
  O      -8.138677     -8.037968     11.279528
  N      -8.202497     -5.783211     10.830123
  C      -7.957592     -5.742458      9.450253
  C      -7.818867     -6.899025      8.654849
  C      -7.582495     -6.772996      7.290239
  C      -7.479043     -5.515751      6.710364
  F      -7.258942     -5.462683      5.372256
  C      -7.610477     -4.338837      7.466505
  C      -7.516463     -2.944615      6.943483
  O      -7.737352     -1.994194      7.695615
  C      -7.141500     -2.711774      5.484492
  C      -6.959786     -1.259209      5.155223
  C      -8.038471     -0.460658      4.759985
  C      -7.799009      0.886284      4.490884
  N      -6.596393      1.460613      4.565058
  C      -5.546782      0.703258      4.940632
  C      -5.702430     -0.666184      5.251002
  C      -7.852817     -4.489938      8.842761
  H     -10.336195     -0.107577      6.537932
  H     -11.024628      0.122519      8.156908
  H     -11.523472      1.205117      6.825473
  H      -8.380526     -0.003188      7.950132
  H      -6.237538     -0.297836      8.487971
  H      -4.052568      0.627219      9.240367
  H      -6.086752      6.941931      8.500790
  H      -7.516616      5.880784      8.435447
  H      -8.089750      5.084966      6.234193
  H      -7.333498      3.933062      4.132014
  H      -3.930362      5.682012      7.262199
  H      -7.946542      3.634599      8.513112
  H       1.618815     -2.103274      7.332589
  H       0.082644     -1.881107      8.217354
  H       0.729764     -3.523951      7.923086
  H       1.200314     -3.907616      5.523904
  H       1.864733     -4.204610      3.282278
  H       1.142586     -4.668076      0.937799
  H      -2.831371     -2.778806     -0.082529
  H      -4.534892     -3.278186      0.177644
  H      -6.165402     -1.684503      1.082328
  H      -6.623673      0.546012      2.121218
  H      -1.955963     -0.691247      1.086160
  H      -2.194058     -3.175978      4.315522
  H      -8.530582     -7.426450     13.715961
  H      -7.934590     -5.751982     13.488414
  H      -9.641278     -6.137774     13.173971
  H      -8.333312     -4.876822     11.271664
  H      -7.897544     -7.878641      9.118276
  H      -7.479615     -7.656697      6.660344
  H      -7.943354     -3.153749      4.869920
  H      -6.239809     -3.292425      5.241823
  H      -9.040037     -0.878920      4.652269
  H      -8.625660      1.541415      4.196113
  H      -4.843456     -1.281184      5.519779
  H      -7.958257     -3.574966      9.429349
  N      -4.147469      3.926152      2.069682
  H      -4.927074      4.583379      2.105099
  H      -3.981253      3.609512      1.115302
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.796342992970
  N      -3.164463      4.283858      4.890068
  Mo     -3.754893      2.804157      3.630525
  N      -4.320882      1.331786      4.946684
  C      -3.273479      0.571823      5.644462
  C      -2.116283      1.479509      5.977874
  N      -1.671358      2.188441      4.752405
  C      -0.959632      3.452563      5.059102
  C      -1.947934      4.440277      5.649993
  C      -0.841082      1.320339      3.881122
  C      -1.135770      1.688480      2.428633
  N      -2.571038      1.762191      2.330537
  H      -1.553184      5.467478      5.570964
  H      -2.121555      4.245147      6.724034
  H      -0.563483      3.841738      4.111034
  H      -0.111281      3.266283      5.738658
  H      -0.704734      0.947911      1.738717
  H      -0.697988      2.665280      2.172221
  H      -1.128159      0.275540      4.051550
  H       0.224253      1.433852      4.138814
  H      -3.662448      0.153987      6.585541
  H      -2.931241     -0.280950      5.033858
  H      -2.438181      2.224785      6.714879
  H      -1.285585      0.898603      6.411444
  C     -10.603453      0.580813      7.273385
  C      -9.504853      1.566783      7.615643
  O      -9.656240      2.787852      7.533430
  N      -8.342029      0.965812      8.038884
  C      -7.149098      1.576963      8.444347
  C      -6.024330      0.749343      8.641375
  C      -4.806527      1.292635      9.038142
  C      -4.710279      2.662511      9.249786
  F      -3.491464      3.173728      9.561212
  C      -5.807647      3.515032      9.079837
  C      -5.685933      4.994227      9.300209
  O      -5.003434      5.459986     10.198080
  C      -6.399510      5.912750      8.285571
  C      -6.048265      5.471446      6.890599
  C      -7.023721      5.025101      5.983026
  C      -6.625160      4.383552      4.815865
  N      -5.333274      4.217595      4.517461
  C      -4.380816      4.706144      5.353807
  C      -4.696720      5.355913      6.549472
  C      -7.026220      2.956136      8.662924
  C       0.645200     -2.380552      7.539749
  C      -0.152225     -2.470769      6.254845
  O      -1.177185     -1.817508      6.053355
  N       0.390853     -3.320605      5.319439
  C      -0.068892     -3.574034      4.012948
  C       0.868181     -3.997929      3.054097
  C       0.469502     -4.281082      1.752664
  C      -0.864653     -4.111645      1.403619
  F      -1.226232     -4.420557      0.131727
  C      -1.828528     -3.697382      2.330301
  C      -3.283921     -3.517388      2.019382
  O      -4.134314     -3.797092      2.851382
  C      -3.680823     -2.835839      0.701243
  C      -4.033532     -1.414633      1.068005
  C      -5.363224     -1.053446      1.330927
  C      -5.624486      0.199185      1.878480
  N      -4.653072      1.068663      2.162817
  C      -3.367870      0.753692      1.866825
  C      -3.015361     -0.484080      1.300525
  C      -1.411834     -3.448766      3.648568
  C      -8.589410     -6.630550     13.052611
  C      -8.316618     -6.956215     11.598244
  O      -8.206947     -8.103871     11.175668
  N      -8.219051     -5.834925     10.792430
  C      -8.006181     -5.758466      9.409312
  C      -7.914841     -6.893417      8.576223
  C      -7.712010     -6.732048      7.210105
  C      -7.598191     -5.460380      6.664950
  F      -7.414396     -5.373065      5.323011
  C      -7.678978     -4.303340      7.458666
  C      -7.564108     -2.896400      6.973763
  O      -7.709753     -1.963315      7.767711
  C      -7.261995     -2.635050      5.505424
  C      -7.048301     -1.185721      5.188016
  C      -8.108277     -0.363532      4.792746
  C      -7.830115      0.971113      4.500396
  N      -6.610460      1.511799      4.562200
  C      -5.579316      0.733804      4.947581
  C      -5.774112     -0.628261      5.275110
  C      -7.887326     -4.490494      8.836641
  H     -10.246351     -0.185970      6.571374
  H     -10.945410      0.063254      8.181910
  H     -11.444939      1.123986      6.832068
  H      -8.290720     -0.053416      7.951148
  H      -6.111487     -0.325559      8.461476
  H      -3.929799      0.655272      9.179195
  H      -6.055291      6.933647      8.500451
  H      -7.488399      5.878426      8.437994
  H      -8.084863      5.112690      6.215961
  H      -7.345326      3.966831      4.114200
  H      -3.911509      5.668255      7.239179
  H      -7.895532      3.587764      8.508864
  H       1.623447     -1.911170      7.353715
  H       0.090300     -1.774336      8.262008
  H       0.829932     -3.377117      7.965952
  H       1.287076     -3.737727      5.557693
  H       1.918765     -4.109173      3.331625
  H       1.182071     -4.632661      1.006515
  H      -2.862671     -2.861414     -0.026447
  H      -4.550597     -3.365371      0.290959
  H      -6.179271     -1.750360      1.144579
  H      -6.640702      0.506907      2.126324
  H      -1.972508     -0.745775      1.120291
  H      -2.155546     -3.151131      4.383224
  H      -8.521068     -7.551553     13.639426
  H      -7.872364     -5.893076     13.442117
  H      -9.599792     -6.209073     13.165410
  H      -8.314167     -4.939205     11.264100
  H      -8.005439     -7.885100      9.011374
  H      -7.645958     -7.598556      6.551622
  H      -8.098066     -3.051245      4.919762
  H      -6.381203     -3.230592      5.217589
  H      -9.123359     -0.753905      4.701302
  H      -8.636446      1.647488      4.198046
  H      -4.934937     -1.268267      5.547274
  H      -7.954314     -3.592168      9.453867
  N      -4.163497      3.926984      2.057017
  H      -4.934850      4.591609      2.096377
  H      -4.011382      3.610200      1.100172
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.796962358679
  N      -3.186774      4.275882      4.904897
  Mo     -3.774771      2.808730      3.630769
  N      -4.336080      1.314213      4.922496
  C      -3.291702      0.555387      5.623624
  C      -2.137884      1.462593      5.970794
  N      -1.688527      2.182752      4.755037
  C      -0.979575      3.444490      5.074944
  C      -1.970942      4.428719      5.667244
  C      -0.857284      1.326309      3.875156
  C      -1.146894      1.717998      2.427181
  N      -2.582314      1.787477      2.323533
  H      -1.577026      5.456702      5.594646
  H      -2.147342      4.228126      6.739952
  H      -0.578084      3.840793      4.131940
  H      -0.134842      3.253966      5.757776
  H      -0.708737      0.991731      1.726522
  H      -0.712899      2.701475      2.189844
  H      -1.147451      0.279219      4.029036
  H       0.207719      1.433399      4.137671
  H      -3.686092      0.131317      6.560142
  H      -2.945786     -0.294500      5.010507
  H      -2.465592      2.201747      6.712080
  H      -1.309370      0.879405      6.405355
  C     -10.558903      0.519920      7.387761
  C      -9.461821      1.518233      7.696634
  O      -9.637804      2.737649      7.639388
  N      -8.269685      0.929855      8.051135
  C      -7.076025      1.552403      8.435110
  C      -5.937515      0.738057      8.594821
  C      -4.719688      1.289958      8.977245
  C      -4.634932      2.656483      9.215512
  F      -3.417100      3.176235      9.516266
  C      -5.747004      3.496030      9.082968
  C      -5.651013      4.972487      9.324111
  O      -4.969855      5.443908     10.219954
  C      -6.401276      5.878353      8.327161
  C      -6.063271      5.444071      6.926800
  C      -7.043523      4.998473      6.024826
  C      -6.649605      4.367606      4.849112
  N      -5.358372      4.207431      4.541233
  C      -4.402649      4.692556      5.375462
  C      -4.714338      5.334113      6.576172
  C      -6.965143      2.927810      8.678086
  C       0.544150     -2.443545      7.566409
  C      -0.214360     -2.498876      6.256326
  O      -1.246001     -1.857414      6.049706
  N       0.355356     -3.325536      5.315942
  C      -0.071591     -3.552458      3.993373
  C       0.890834     -3.946774      3.047024
  C       0.523965     -4.207240      1.731468
  C      -0.803865     -4.044423      1.356186
  F      -1.136052     -4.330404      0.070836
  C      -1.791406     -3.658062      2.269416
  C      -3.241798     -3.493151      1.930354
  O      -4.105188     -3.791146      2.741907
  C      -3.618466     -2.794189      0.615653
  C      -3.993409     -1.385214      1.002584
  C      -5.331643     -1.045803      1.252930
  C      -5.616514      0.193542      1.817866
  N      -4.659162      1.070940      2.129192
  C      -3.366085      0.776465      1.842732
  C      -2.990727     -0.446939      1.262736
  C      -1.407349     -3.432223      3.601560
  C      -8.701927     -6.501973     13.098196
  C      -8.385371     -6.858966     11.660277
  O      -8.239997     -8.014312     11.271007
  N      -8.287059     -5.756913     10.828389
  C      -8.040182     -5.712091      9.449523
  C      -7.908892     -6.866163      8.648738
  C      -7.673938     -6.736183      7.284237
  C      -7.567018     -5.477134      6.709074
  F      -7.350219     -5.420547      5.370411
  C      -7.687190     -4.302127      7.470654
  C      -7.584357     -2.907312      6.953231
  O      -7.772129     -1.959596      7.720111
  C      -7.240009     -2.674620      5.489274
  C      -7.038511     -1.228607      5.143725
  C      -8.100306     -0.422473      4.720587
  C      -7.834787      0.914186      4.425589
  N      -6.622877      1.470719      4.502793
  C      -5.589138      0.706165      4.908774
  C      -5.772435     -0.655496      5.242991
  C      -7.927354     -4.457381      8.847383
  H     -10.216333     -0.243322      6.675363
  H     -10.864727     -0.000457      8.307623
  H     -11.420811      1.053222      6.974698
  H      -8.201754     -0.085735      7.931771
  H      -6.015995     -0.333974      8.403808
  H      -3.835250      0.662255      9.090384
  H      -6.075000      6.906450      8.535288
  H      -7.486193      5.821270      8.501285
  H      -8.103194      5.079334      6.266484
  H      -7.373109      3.953491      4.149270
  H      -3.926624      5.645544      7.263125
  H      -7.847117      3.549372      8.557579
  H       1.517912     -1.950166      7.425104
  H      -0.041860     -1.873795      8.293969
  H       0.735506     -3.451723      7.961340
  H       1.247676     -3.744176      5.566678
  H       1.935674     -4.054830      3.346243
  H       1.255781     -4.537500      0.994197
  H      -2.786124     -2.799071     -0.095828
  H      -4.476562     -3.322953      0.180406
  H      -6.135767     -1.750136      1.043831
  H      -6.640698      0.483605      2.055658
  H      -1.942614     -0.692063      1.089305
  H      -2.171634     -3.158275      4.324650
  H      -8.616833     -7.403322     13.712700
  H      -8.019884     -5.729512     13.482664
  H      -9.728646     -6.113017     13.175197
  H      -8.410842     -4.851257     11.273836
  H      -7.993284     -7.847889      9.107338
  H      -7.576442     -7.617956      6.650368
  H      -8.052243     -3.115522      4.887960
  H      -6.343177     -3.264089      5.243167
  H      -9.108136     -0.825596      4.613959
  H      -8.644954      1.578177      4.105899
  H      -4.930350     -1.283165      5.533569
  H      -8.024736     -3.544894      9.439437
  N      -4.195376      3.944914      2.072486
  H      -4.970200      4.605704      2.120258
  H      -4.043656      3.637459      1.112457
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797241646465
  N      -3.198179      4.273221      4.911205
  Mo     -3.787060      2.805196      3.640730
  N      -4.343346      1.306603      4.930474
  C      -3.297917      0.554383      5.636522
  C      -2.142926      1.462401      5.979024
  N      -1.697010      2.181567      4.762426
  C      -0.988618      3.444480      5.078796
  C      -1.979834      4.430440      5.669077
  C      -0.867051      1.326647      3.880746
  C      -1.157228      1.723456      2.434636
  N      -2.592237      1.788509      2.332289
  H      -1.587268      5.458549      5.591263
  H      -2.153088      4.234835      6.743191
  H      -0.587290      3.838098      4.134645
  H      -0.143636      3.255785      5.761784
  H      -0.715619      1.003526      1.729669
  H      -0.728159      2.710542      2.202636
  H      -1.157854      0.279450      4.034221
  H       0.198314      1.431900      4.143655
  H      -3.691486      0.136463      6.576001
  H      -2.954981     -0.300089      5.028259
  H      -2.469119      2.203048      6.719806
  H      -1.312419      0.881097      6.412253
  C     -10.496212      0.526655      7.298754
  C      -9.413764      1.530203      7.638421
  O      -9.602025      2.748137      7.598224
  N      -8.226413      0.947867      8.017416
  C      -7.048382      1.574078      8.440499
  C      -5.915281      0.762654      8.638602
  C      -4.709943      1.317722      9.053141
  C      -4.631443      2.685339      9.283030
  F      -3.422656      3.206133      9.613296
  C      -5.740282      3.522379      9.116106
  C      -5.652781      5.000279      9.345454
  O      -4.986597      5.483013     10.245983
  C      -6.404610      5.891591      8.337697
  C      -6.069188      5.447562      6.938883
  C      -7.051606      4.997097      6.042642
  C      -6.661184      4.360444      4.868669
  N      -5.370698      4.201927      4.556070
  C      -4.413072      4.689832      5.385208
  C      -4.721527      5.335621      6.584858
  C      -6.946295      2.949994      8.683360
  C       0.565773     -2.465120      7.528829
  C      -0.196109     -2.508707      6.220945
  O      -1.219542     -1.852538      6.018856
  N       0.363559     -3.338287      5.276603
  C      -0.065031     -3.554069      3.951625
  C       0.897537     -3.937638      3.001403
  C       0.531785     -4.187572      1.683665
  C      -0.796477     -4.025904      1.310424
  F      -1.130835     -4.298351      0.022610
  C      -1.784670     -3.651905      2.227761
  C      -3.235060     -3.493832      1.884973
  O      -4.100271     -3.815335      2.685876
  C      -3.609286     -2.778596      0.578154
  C      -3.988496     -1.376602      0.984258
  C      -5.328803     -1.047324      1.239254
  C      -5.620550      0.183671      1.817697
  N      -4.667494      1.062333      2.138881
  C      -3.372664      0.776975      1.848435
  C      -2.990758     -0.437257      1.254702
  C      -1.402323     -3.435793      3.562303
  C      -8.783561     -6.487196     13.121256
  C      -8.430599     -6.850506     11.693658
  O      -8.260626     -8.006474     11.317073
  N      -8.333725     -5.754300     10.854184
  C      -8.062759     -5.717638      9.479500
  C      -7.901137     -6.876234      8.691223
  C      -7.642213     -6.754010      7.330222
  C      -7.540462     -5.498386      6.746643
  F      -7.297718     -5.449195      5.412083
  C      -7.691474     -4.319410      7.496063
  C      -7.597564     -2.927958      6.969913
  O      -7.819799     -1.979503      7.725080
  C      -7.221620     -2.700147      5.512498
  C      -7.029330     -1.253843      5.157157
  C      -8.094337     -0.457287      4.723223
  C      -7.837565      0.879698      4.422354
  N      -6.630328      1.445732      4.500674
  C      -5.593305      0.690900      4.916538
  C      -5.767735     -0.669844      5.259251
  C      -7.955594     -4.466628      8.869064
  H     -10.128676     -0.238155      6.600716
  H     -10.828963      0.009224      8.211014
  H     -11.346721      1.055047      6.857029
  H      -8.149228     -0.066167      7.889659
  H      -5.989379     -0.310008      8.454877
  H      -3.828567      0.693080      9.196245
  H      -6.084552      6.923668      8.534656
  H      -7.489069      5.830646      8.514927
  H      -8.109846      5.078305      6.288179
  H      -7.386676      3.942455      4.173117
  H      -3.932397      5.650857      7.268052
  H      -7.825839      3.569408      8.534866
  H       1.540787     -1.974457      7.387691
  H      -0.015865     -1.897198      8.261339
  H       0.753845     -3.476467      7.916613
  H       1.252344     -3.766236      5.524309
  H       1.942448     -4.044679      3.300012
  H       1.264204     -4.508526      0.943008
  H      -2.774311     -2.772183     -0.129925
  H      -4.466742     -3.300930      0.133956
  H      -6.128893     -1.753460      1.021349
  H      -6.646663      0.465820      2.056786
  H      -1.941669     -0.673473      1.075770
  H      -2.168038     -3.169282      4.286310
  H      -8.684376     -7.379099     13.747195
  H      -8.131910     -5.691100     13.509773
  H      -9.822515     -6.127957     13.174408
  H      -8.479374     -4.846763     11.289046
  H      -7.980112     -7.855093      9.156698
  H      -7.520472     -7.639379      6.705803
  H      -8.016399     -3.153311      4.896990
  H      -6.314783     -3.282549      5.288744
  H      -9.098523     -0.868244      4.612742
  H      -8.651241      1.535105      4.094228
  H      -4.922690     -1.289164      5.558937
  H      -8.076172     -3.550817      9.451482
  N      -4.223937      3.933788      2.083608
  H      -5.003577      4.589184      2.135521
  H      -4.074677      3.626250      1.123332
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797408683973
  N      -3.201091      4.250454      4.896854
  Mo     -3.783415      2.775797      3.632584
  N      -4.343911      1.287065      4.936124
  C      -3.299468      0.530615      5.638661
  C      -2.142885      1.437556      5.979564
  N      -1.697679      2.156839      4.762893
  C      -0.992744      3.422278      5.076995
  C      -1.987549      4.407822      5.662129
  C      -0.863477      1.301655      3.885400
  C      -1.145988      1.697340      2.437122
  N      -2.579643      1.763307      2.329687
  H      -1.594578      5.436076      5.588398
  H      -2.167047      4.211215      6.734988
  H      -0.589928      3.813164      4.132407
  H      -0.148829      3.238116      5.762566
  H      -0.703243      0.975413      1.734951
  H      -0.715600      2.683914      2.204692
  H      -1.157535      0.255533      4.038360
  H       0.200347      1.405266      4.156156
  H      -3.690249      0.112084      6.578387
  H      -2.959332     -0.324325      5.028907
  H      -2.466564      2.178654      6.720921
  H      -1.311793      0.854865      6.410080
  C     -10.494856      0.517125      7.441537
  C      -9.397886      1.526650      7.707901
  O      -9.581879      2.742469      7.624829
  N      -8.208247      0.955787      8.096284
  C      -7.028779      1.597393      8.490561
  C      -5.889849      0.798482      8.694554
  C      -4.687119      1.369779      9.091195
  C      -4.617016      2.741543      9.297796
  F      -3.410059      3.274240      9.614624
  C      -5.731587      3.568545      9.119149
  C      -5.656234      5.051395      9.318134
  O      -4.993897      5.558304     10.206960
  C      -6.418320      5.912482      8.292570
  C      -6.079951      5.444304      6.902240
  C      -7.059213      4.984099      6.008837
  C      -6.664418      4.337567      4.841740
  N      -5.373342      4.179128      4.531360
  C      -4.418550      4.671345      5.360404
  C      -4.731444      5.326214      6.554106
  C      -6.934460      2.978559      8.703342
  C       0.681483     -2.366771      7.465094
  C      -0.107522     -2.443220      6.175737
  O      -1.148433     -1.808837      5.989111
  N       0.457910     -3.261586      5.223734
  C       0.009446     -3.500500      3.909335
  C       0.961035     -3.885562      2.948603
  C       0.577984     -4.157051      1.640219
  C      -0.758132     -4.016433      1.285819
  F      -1.110408     -4.310558      0.007317
  C      -1.735330     -3.642045      2.214817
  C      -3.192728     -3.506957      1.895836
  O      -4.038966     -3.848123      2.708842
  C      -3.601230     -2.807810      0.590287
  C      -3.979843     -1.405515      0.996897
  C      -5.319058     -1.077313      1.259594
  C      -5.609178      0.152958      1.841507
  N      -4.653935      1.031464      2.157386
  C      -3.360850      0.748670      1.854358
  C      -2.981427     -0.464987      1.259542
  C      -1.335018     -3.404648      3.540258
  C      -8.894402     -6.527824     13.091448
  C      -8.537820     -6.884646     11.663313
  O      -8.381749     -8.039722     11.278793
  N      -8.421850     -5.783788     10.832738
  C      -8.140267     -5.739729      9.460451
  C      -7.985094     -6.893447      8.664359
  C      -7.713433     -6.762954      7.306479
  C      -7.592659     -5.503740      6.734144
  F      -7.335191     -5.445655      5.402455
  C      -7.737239     -4.329894      7.491995
  C      -7.622064     -2.935577      6.979750
  O      -7.829898     -1.993199      7.746431
  C      -7.251131     -2.696959      5.522337
  C      -7.050482     -1.248126      5.178253
  C      -8.111801     -0.440660      4.754570
  C      -7.845470      0.895178      4.458893
  N      -6.632464      1.448475      4.527849
  C      -5.598797      0.683119      4.933874
  C      -5.783241     -0.674940      5.277618
  C      -8.014578     -4.485301      8.861230
  H     -10.143657     -0.298622      6.794881
  H     -10.828274      0.067762      8.389022
  H     -11.341577      1.026488      6.971292
  H      -8.137581     -0.063646      8.007980
  H      -5.954843     -0.277002      8.532317
  H      -3.798329      0.756371      9.238085
  H      -6.110889      6.952358      8.466767
  H      -7.502067      5.843741      8.473365
  H      -8.117805      5.067192      6.250401
  H      -7.388254      3.912154      4.148635
  H      -3.944535      5.646488      7.237220
  H      -7.819513      3.588569      8.545375
  H       1.637611     -1.847813      7.298871
  H       0.099218     -1.811016      8.206356
  H       0.908657     -3.368734      7.855775
  H       1.362346     -3.664310      5.456746
  H       2.011394     -3.977140      3.232169
  H       1.301767     -4.479639      0.891990
  H      -2.782350     -2.801592     -0.135889
  H      -4.465344     -3.338037      0.169256
  H      -6.119632     -1.783941      1.045835
  H      -6.633416      0.434544      2.087449
  H      -1.933155     -0.699419      1.075015
  H      -2.092822     -3.137755      4.271677
  H      -8.805164     -7.424463     13.711915
  H      -8.238446     -5.739507     13.487998
  H      -9.930654     -6.160860     13.142273
  H      -8.557706     -4.877598     11.273682
  H      -8.079081     -7.874837      9.121424
  H      -7.595615     -7.644349      6.675947
  H      -8.049936     -3.140005      4.905172
  H      -6.348726     -3.282913      5.288176
  H      -9.120182     -0.842159      4.649577
  H      -8.655142      1.559550      4.139381
  H      -4.943835     -1.303476      5.571508
  H      -8.129418     -3.573300      9.450365
  N      -4.217244      3.895338      2.069776
  H      -5.000895      4.547033      2.116144
  H      -4.060120      3.585339      1.111441
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797558906507
  N      -3.206161      4.227767      4.927617
  Mo     -3.784660      2.753569      3.660554
  N      -4.361623      1.270013      4.963562
  C      -3.325110      0.509850      5.674193
  C      -2.167375      1.412049      6.022296
  N      -1.710846      2.128667      4.807964
  C      -1.003102      3.391651      5.126163
  C      -1.998208      4.381698      5.702332
  C      -0.872233      1.269789      3.937938
  C      -1.140677      1.665852      2.487553
  N      -2.573094      1.735956      2.367962
  H      -1.600366      5.408207      5.629725
  H      -2.186708      4.188147      6.774211
  H      -0.591285      3.779842      4.184426
  H      -0.165297      3.204218      5.818366
  H      -0.693748      0.942614      1.789319
  H      -0.705270      2.650974      2.258627
  H      -1.170188      0.224614      4.090464
  H       0.189669      1.370278      4.217425
  H      -3.725189      0.093272      6.610885
  H      -2.984034     -0.346555      5.067367
  H      -2.493271      2.154616      6.761143
  H      -1.340975      0.826651      6.458064
  C     -10.422084      0.429310      7.425178
  C      -9.349627      1.461584      7.703706
  O      -9.556618      2.673375      7.616162
  N      -8.147110      0.915446      8.089073
  C      -6.981058      1.582003      8.483110
  C      -5.822932      0.809009      8.679520
  C      -4.634057      1.405375      9.082744
  C      -4.596946      2.777069      9.301695
  F      -3.404089      3.336918      9.626317
  C      -5.730388      3.579042      9.124391
  C      -5.686815      5.062673      9.328577
  O      -5.031351      5.579402     10.217029
  C      -6.444960      5.914485      8.291893
  C      -6.095137      5.442256      6.905670
  C      -7.068987      4.981385      6.006357
  C      -6.667779      4.329897      4.844619
  N      -5.375060      4.165726      4.544825
  C      -4.425076      4.656767      5.379600
  C      -4.744183      5.318261      6.568261
  C      -6.918949      2.964071      8.703464
  C       0.823599     -2.226591      7.330129
  C       0.011343     -2.336883      6.057827
  O      -1.037183     -1.713337      5.876982
  N       0.560663     -3.178244      5.116620
  C       0.085607     -3.453054      3.818573
  C       1.019500     -3.849234      2.845420
  C       0.611421     -4.148166      1.550659
  C      -0.733097     -4.024743      1.222381
  F      -1.110115     -4.344350     -0.042758
  C      -1.693806     -3.643475      2.165916
  C      -3.159045     -3.525939      1.875341
  O      -3.984312     -3.864553      2.710823
  C      -3.599210     -2.819098      0.584613
  C      -3.976945     -1.421609      1.010530
  C      -5.314803     -1.096019      1.282914
  C      -5.602940      0.130942      1.873504
  N      -4.646984      1.007204      2.192170
  C      -3.354866      0.725790      1.884911
  C      -2.977649     -0.483306      1.279006
  C      -1.267657     -3.377945      3.477693
  C      -9.016602     -6.484384     13.114889
  C      -8.657370     -6.851418     11.689960
  O      -8.516122     -8.010131     11.310449
  N      -8.520266     -5.755419     10.856193
  C      -8.229941     -5.720843      9.485338
  C      -8.085693     -6.879943      8.694962
  C      -7.804281     -6.758612      7.338285
  C      -7.663131     -5.503458      6.761639
  F      -7.398199     -5.454648      5.431031
  C      -7.796788     -4.324336      7.513472
  C      -7.661330     -2.932808      6.995675
  O      -7.858719     -1.982970      7.756115
  C      -7.280827     -2.705597      5.538803
  C      -7.074083     -1.259342      5.191229
  C      -8.130689     -0.451609      4.756849
  C      -7.858973      0.882206      4.456174
  N      -6.645816      1.433657      4.534158
  C      -5.617238      0.667996      4.951720
  C      -5.806783     -0.688516      5.297862
  C      -8.084115     -4.470651      8.881694
  H     -10.044731     -0.383696      6.790172
  H     -10.762521     -0.019822      8.370168
  H     -11.270686      0.919434      6.937913
  H      -8.057120     -0.101799      8.000112
  H      -5.862614     -0.267198      8.507651
  H      -3.730429      0.811430      9.225196
  H      -6.144322      6.956927      8.463228
  H      -7.529611      5.840569      8.464502
  H      -8.129221      5.068379      6.240139
  H      -7.387580      3.904404      4.147616
  H      -3.961125      5.637140      7.256709
  H      -7.817474      3.554228      8.547903
  H       1.772970     -1.705580      7.134129
  H       0.251704     -1.657557      8.069347
  H       1.064432     -3.218025      7.739276
  H       1.472176     -3.569829      5.340375
  H       2.076789     -3.924227      3.107705
  H       1.322482     -4.477080      0.793018
  H      -2.794327     -2.802142     -0.157037
  H      -4.468042     -3.351183      0.176034
  H      -6.116155     -1.800711      1.065533
  H      -6.626344      0.411832      2.123777
  H      -1.929917     -0.715832      1.088664
  H      -2.011891     -3.103816      4.220178
  H      -8.940599     -7.379461     13.739436
  H      -8.353705     -5.701831     13.511414
  H     -10.048914     -6.105609     13.159248
  H      -8.644843     -4.845661     11.292913
  H      -8.195999     -7.858076      9.155344
  H      -7.695075     -7.644103      6.711865
  H      -8.077471     -3.148733      4.918912
  H      -6.379314     -3.295770      5.312730
  H      -9.139388     -0.851354      4.646703
  H      -8.665219      1.547058      4.129007
  H      -4.970838     -1.316968      5.601897
  H      -8.190959     -3.554766      9.466326
  N      -4.199713      3.871908      2.091206
  H      -4.981459      4.525820      2.129368
  H      -4.034897      3.560042      1.134817
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.796669969007
  N      -3.204478      4.219186      4.919845
  Mo     -3.811549      2.735322      3.674403
  N      -4.388888      1.272496      4.995446
  C      -3.358770      0.518816      5.718589
  C      -2.194045      1.416371      6.054832
  N      -1.730648      2.106884      4.826552
  C      -1.008326      3.365241      5.126747
  C      -1.992166      4.373162      5.688008
  C      -0.904896      1.226714      3.966374
  C      -1.171887      1.617410      2.513825
  N      -2.607312      1.694711      2.389781
  H      -1.586605      5.395121      5.597470
  H      -2.180787      4.195429      6.762837
  H      -0.591836      3.737748      4.180587
  H      -0.173704      3.178218      5.822947
  H      -0.727489      0.887946      1.820477
  H      -0.730483      2.598043      2.281345
  H      -1.220358      0.186962      4.120404
  H       0.158296      1.314607      4.240739
  H      -3.763696      0.116995      6.661243
  H      -3.020974     -0.349721      5.127267
  H      -2.516231      2.173650      6.779757
  H      -1.377359      0.827847      6.503741
  C     -10.464303      0.611928      7.393802
  C      -9.391530      1.627654      7.730219
  O      -9.577273      2.844367      7.639631
  N      -8.196204      1.055333      8.102323
  C      -7.018030      1.694217      8.508144
  C      -5.871108      0.897675      8.714256
  C      -4.671311      1.476952      9.121951
  C      -4.612657      2.849754      9.335220
  F      -3.410232      3.394222      9.659770
  C      -5.728659      3.672143      9.144298
  C      -5.648366      5.157268      9.324498
  O      -4.980456      5.671547     10.207784
  C      -6.389896      6.014844      8.280217
  C      -6.056006      5.519767      6.898528
  C      -7.043735      5.067419      6.007733
  C      -6.662046      4.385761      4.855972
  N      -5.375518      4.185537      4.555890
  C      -4.410613      4.676140      5.376303
  C      -4.708518      5.361455      6.556752
  C      -6.927885      3.076278      8.720939
  C       0.849698     -2.166730      7.299441
  C       0.041175     -2.299404      6.024626
  O      -1.016889     -1.699232      5.832499
  N       0.591957     -3.153135      5.099381
  C       0.109575     -3.462657      3.814965
  C       1.042915     -3.867228      2.843058
  C       0.628532     -4.186440      1.555778
  C      -0.718417     -4.075609      1.231851
  F      -1.090654     -4.414131     -0.029192
  C      -1.679925     -3.693259      2.173594
  C      -3.148295     -3.588349      1.891229
  O      -3.968982     -3.904662      2.739354
  C      -3.595419     -2.879493      0.604071
  C      -3.980406     -1.483042      1.030324
  C      -5.322776     -1.162914      1.282970
  C      -5.623309      0.070561      1.852435
  N      -4.677805      0.956630      2.173135
  C      -3.380493      0.674404      1.904794
  C      -2.987977     -0.539835      1.314160
  C      -1.245815     -3.404558      3.478969
  C      -8.976739     -6.652480     13.070562
  C      -8.619024     -6.988383     11.636787
  O      -8.475070     -8.138896     11.231761
  N      -8.484142     -5.873260     10.827237
  C      -8.196828     -5.807679      9.457088
  C      -8.052382     -6.949369      8.640501
  C      -7.778896     -6.797901      7.285471
  C      -7.648198     -5.530088      6.735100
  F      -7.396196     -5.453384      5.403344
  C      -7.779502     -4.366329      7.512545
  C      -7.654459     -2.962528      7.020811
  O      -7.834629     -2.026348      7.804019
  C      -7.292563     -2.713547      5.565364
  C      -7.094894     -1.267978      5.217721
  C      -8.147654     -0.475615      4.749995
  C      -7.873490      0.851171      4.417420
  N      -6.664146      1.412555      4.509995
  C      -5.641645      0.665039      4.972168
  C      -5.833291     -0.689181      5.337602
  C      -8.057272     -4.543576      8.879965
  H     -10.065185     -0.208014      6.781293
  H     -10.856944      0.168973      8.321290
  H     -11.280764      1.113756      6.864179
  H      -8.119876      0.039510      7.979586
  H      -5.921602     -0.182848      8.545616
  H      -3.769877      0.880554      9.276211
  H      -6.060140      7.050866      8.442424
  H      -7.475384      5.972831      8.454692
  H      -8.103510      5.178330      6.239102
  H      -7.395690      3.969065      4.168580
  H      -3.913581      5.681007      7.232325
  H      -7.810651      3.684207      8.552296
  H       1.789631     -1.628079      7.102364
  H       0.266255     -1.605704      8.035901
  H       1.110964     -3.151313      7.714177
  H       1.510324     -3.527245      5.325362
  H       2.103739     -3.930117      3.097245
  H       1.337160     -4.520649      0.797475
  H      -2.795868     -2.860522     -0.144430
  H      -4.463816     -3.414462      0.198396
  H      -6.118501     -1.873295      1.061105
  H      -6.651999      0.351747      2.083509
  H      -1.937427     -0.773559      1.138929
  H      -1.990497     -3.132754      4.224490
  H      -8.885483     -7.557849     13.678728
  H      -8.322532     -5.867937     13.478877
  H     -10.014186     -6.288698     13.126492
  H      -8.609313     -4.973847     11.284587
  H      -8.157510     -7.938539      9.078804
  H      -7.670470     -7.669476      6.638884
  H      -8.085226     -3.165648      4.946456
  H      -6.382477     -3.292046      5.339801
  H      -9.153453     -0.882193      4.631096
  H      -8.674561      1.504937      4.056685
  H      -5.000415     -1.311607      5.664210
  H      -8.164306     -3.641219      9.485881
  N      -4.228791      3.848282      2.100013
  H      -5.001792      4.509295      2.135755
  H      -4.081732      3.524395      1.144861
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797809997240
  N      -3.225406      4.220395      4.935343
  Mo     -3.801130      2.739225      3.674923
  N      -4.362556      1.255226      4.983061
  C      -3.323332      0.510540      5.705012
  C      -2.170992      1.421977      6.046200
  N      -1.718730      2.130490      4.826146
  C      -1.016605      3.398062      5.137033
  C      -2.016433      4.386879      5.706358
  C      -0.878664      1.270408      3.959312
  C      -1.143226      1.672511      2.510195
  N      -2.576769      1.734357      2.382727
  H      -1.625264      5.415345      5.625228
  H      -2.202893      4.199968      6.779895
  H      -0.605035      3.783266      4.193955
  H      -0.179179      3.217780      5.831611
  H      -0.686933      0.957292      1.809709
  H      -0.713815      2.661964      2.289562
  H      -1.177304      0.224408      4.109385
  H       0.182563      1.370066      4.240778
  H      -3.724636      0.102452      6.645850
  H      -2.975758     -0.352011      5.110251
  H      -2.502308      2.169418      6.777922
  H      -1.342448      0.844052      6.486594
  C     -10.448715      0.484490      7.398517
  C      -9.371944      1.509119      7.687601
  O      -9.572041      2.722833      7.603234
  N      -8.172135      0.952279      8.069622
  C      -7.006573      1.607377      8.485024
  C      -5.856704      0.825823      8.703124
  C      -4.671722      1.414218      9.134313
  C      -4.629739      2.785567      9.358925
  F      -3.441482      3.337394      9.714957
  C      -5.752563      3.595651      9.154102
  C      -5.699960      5.080417      9.344633
  O      -5.071190      5.602220     10.250182
  C      -6.457029      5.924069      8.301446
  C      -6.108049      5.447567      6.916458
  C      -7.084454      4.981019      6.022341
  C      -6.686808      4.318687      4.865153
  N      -5.395097      4.150860      4.563917
  C      -4.442592      4.650776      5.390728
  C      -4.757640      5.322077      6.575233
  C      -6.936452      2.988862      8.707749
  C       0.886674     -2.308844      7.265535
  C       0.079774     -2.391315      5.987191
  O      -0.978612     -1.780707      5.821876
  N       0.632809     -3.208628      5.029224
  C       0.155475     -3.460735      3.727987
  C       1.089091     -3.829668      2.743579
  C       0.678428     -4.103902      1.444297
  C      -0.668404     -3.983971      1.123756
  F      -1.048431     -4.272956     -0.147483
  C      -1.628369     -3.632341      2.078369
  C      -3.095344     -3.524516      1.792740
  O      -3.917415     -3.894786      2.617661
  C      -3.540207     -2.802541      0.512452
  C      -3.934224     -1.416722      0.961527
  C      -5.278679     -1.109141      1.221551
  C      -5.586755      0.106380      1.825053
  N      -4.643807      0.986820      2.170303
  C      -3.344475      0.720068      1.883337
  C      -2.947471     -0.474566      1.261261
  C      -1.199617     -3.387774      3.393319
  C      -9.107223     -6.457714     13.167433
  C      -8.734033     -6.833568     11.748209
  O      -8.600790     -7.995316     11.374358
  N      -8.573340     -5.741954     10.912625
  C      -8.267391     -5.716013      9.544925
  C      -8.127163     -6.880004      8.760629
  C      -7.830957     -6.766909      7.406400
  C      -7.672465     -5.515605      6.826023
  F      -7.394553     -5.475445      5.497643
  C      -7.801121     -4.331617      7.571479
  C      -7.649436     -2.943167      7.048093
  O      -7.837085     -1.987564      7.803713
  C      -7.263661     -2.728717      5.591169
  C      -7.062974     -1.286536      5.225177
  C      -8.119722     -0.490731      4.770207
  C      -7.852194      0.840162      4.451757
  N      -6.642648      1.399822      4.533268
  C      -5.613929      0.645551      4.970932
  C      -5.799192     -0.708836      5.331083
  C      -8.102248     -4.469657      8.937815
  H     -10.059042     -0.358530      6.812999
  H     -10.835116      0.078504      8.345543
  H     -11.268747      0.969607      6.859466
  H      -8.091854     -0.064652      7.967465
  H      -5.898526     -0.251686      8.530631
  H      -3.771697      0.820706      9.297686
  H      -6.160435      6.968888      8.467446
  H      -7.541511      5.847585      8.474371
  H      -8.144680      5.066762      6.258385
  H      -7.409356      3.887580      4.174539
  H      -3.972144      5.648277      7.257726
  H      -7.826098      3.586189      8.532145
  H       1.823165     -1.757545      7.090632
  H       0.300340     -1.780877      8.023828
  H       1.151563     -3.308257      7.639239
  H       1.547283     -3.598760      5.243509
  H       2.148123     -3.902760      3.000131
  H       1.388727     -4.410704      0.676480
  H      -2.734014     -2.766390     -0.228062
  H      -4.404050     -3.335170      0.094373
  H      -6.069697     -1.818950      0.983003
  H      -6.616862      0.374080      2.064833
  H      -1.895619     -0.693877      1.077339
  H      -1.944617     -3.133952      4.143292
  H      -9.027570     -7.346874     13.800218
  H      -8.456016     -5.664761     13.563036
  H     -10.144071     -6.089866     13.199860
  H      -8.691215     -4.829133     11.344677
  H      -8.251996     -7.855405      9.223451
  H      -7.724222     -7.656012      6.784378
  H      -8.052515     -3.185217      4.970882
  H      -6.356435     -3.316010      5.380871
  H      -9.125189     -0.896765      4.656117
  H      -8.658959      1.495695      4.107295
  H      -4.962504     -1.331490      5.645699
  H      -8.205995     -3.550463      9.518153
  N      -4.236326      3.849781      2.106072
  H      -5.025312      4.493990      2.145593
  H      -4.073734      3.537442      1.149509
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797404803273
  N      -3.211111      4.187951      4.938065
  Mo     -3.788635      2.718921      3.665629
  N      -4.354892      1.226659      4.961459
  C      -3.317889      0.475846      5.681494
  C      -2.158373      1.379725      6.023757
  N      -1.706765      2.098645      4.808673
  C      -1.003054      3.362882      5.130256
  C      -2.001559      4.347070      5.709572
  C      -0.866917      1.248011      3.931924
  C      -1.132434      1.664271      2.486653
  N      -2.565608      1.724830      2.365458
  H      -1.610393      5.376163      5.638101
  H      -2.187174      4.149794      6.781277
  H      -0.591810      3.755999      4.190471
  H      -0.165335      3.175716      5.822610
  H      -0.677796      0.955365      1.779044
  H      -0.705222      2.656339      2.273321
  H      -1.166633      0.201816      4.071024
  H       0.194392      1.343538      4.215169
  H      -3.718891      0.068266      6.622255
  H      -2.976867     -0.387031      5.083754
  H      -2.483089      2.122588      6.762689
  H      -1.329872      0.794581      6.455829
  C     -10.437103      0.410257      7.440457
  C      -9.362454      1.440394      7.716509
  O      -9.570325      2.652419      7.633967
  N      -8.169498      0.891057      8.127558
  C      -7.010622      1.551620      8.549953
  C      -5.865677      0.771151      8.794012
  C      -4.682055      1.365674      9.216895
  C      -4.637798      2.740625      9.408088
  F      -3.449247      3.293870      9.756036
  C      -5.757222      3.550211      9.185951
  C      -5.700826      5.036886      9.364382
  O      -5.055337      5.561097     10.255872
  C      -6.442938      5.882217      8.311353
  C      -6.092546      5.405812      6.926313
  C      -7.068631      4.950297      6.026721
  C      -6.671584      4.294379      4.865751
  N      -5.380261      4.126130      4.564799
  C      -4.427649      4.616888      5.396463
  C      -4.742144      5.278575      6.586493
  C      -6.939956      2.937257      8.746007
  C       0.982844     -2.150493      7.179635
  C       0.144202     -2.285027      5.926827
  O      -0.917112     -1.678485      5.764167
  N       0.702442     -3.097410      4.966593
  C       0.215079     -3.372855      3.673082
  C       1.147233     -3.722862      2.680298
  C       0.730032     -4.018614      1.387968
  C      -0.622871     -3.938003      1.081465
  F      -1.008559     -4.248442     -0.183200
  C      -1.581708     -3.607325      2.044811
  C      -3.054149     -3.540366      1.774488
  O      -3.856241     -3.939091      2.605811
  C      -3.535306     -2.816210      0.507850
  C      -3.929516     -1.435505      0.973032
  C      -5.268859     -1.142459      1.274428
  C      -5.570490      0.066279      1.894516
  N      -4.627144      0.956638      2.209895
  C      -3.335203      0.706611      1.878052
  C      -2.943542     -0.484415      1.245780
  C      -1.145544     -3.343499      3.354005
  C      -9.238219     -6.376298     13.184003
  C      -8.848333     -6.767452     11.773621
  O      -8.724048     -7.933435     11.410757
  N      -8.671550     -5.684860     10.929872
  C      -8.352658     -5.673319      9.565064
  C      -8.212333     -6.844958      8.792565
  C      -7.901710     -6.745865      7.440429
  C      -7.729260     -5.500925      6.850696
  F      -7.433693     -5.474174      5.525669
  C      -7.857664     -4.309987      7.584462
  C      -7.690098     -2.928059      7.051342
  O      -7.866891     -1.966781      7.801547
  C      -7.299358     -2.728917      5.593500
  C      -7.080139     -1.292980      5.210261
  C      -8.126703     -0.492836      4.739021
  C      -7.842400      0.828966      4.399094
  N      -6.628124      1.377783      4.480846
  C      -5.609365      0.621593      4.938704
  C      -5.810051     -0.726041      5.316261
  C      -8.173067     -4.433682      8.948730
  H     -10.039918     -0.452734      6.889180
  H     -10.842568      0.036288      8.392934
  H     -11.245640      0.880228      6.871911
  H      -8.087764     -0.128049      8.042874
  H      -5.908423     -0.308438      8.643784
  H      -3.781952      0.776782      9.398506
  H      -6.139494      6.924637      8.479004
  H      -7.529084      5.816005      8.478727
  H      -8.128436      5.039264      6.260285
  H      -7.394717      3.870014      4.171109
  H      -3.956760      5.598518      7.271610
  H      -7.827834      3.532620      8.553221
  H       1.900569     -1.581272      6.966547
  H       0.404020     -1.617923      7.940379
  H       1.282033     -3.133414      7.569636
  H       1.630289     -3.460822      5.170081
  H       2.210471     -3.764649      2.925090
  H       1.439594     -4.311959      0.614453
  H      -2.748619     -2.769413     -0.252136
  H      -4.404850     -3.353748      0.108290
  H      -6.059308     -1.859685      1.057885
  H      -6.594597      0.322699      2.167747
  H      -1.895587     -0.693075      1.031766
  H      -1.889257     -3.108102      4.110380
  H      -9.165344     -7.258238     13.827414
  H      -8.592721     -5.578428     13.578420
  H     -10.275674     -6.009391     13.200155
  H      -8.787082     -4.767305     11.352584
  H      -8.347627     -7.815211      9.262820
  H      -7.793182     -7.640994      6.827778
  H      -8.090858     -3.183696      4.975910
  H      -6.397684     -3.328398      5.391136
  H      -9.137696     -0.888636      4.631139
  H      -8.639245      1.486973      4.037522
  H      -4.983486     -1.350824      5.652312
  H      -8.275156     -3.508868      9.519995
  N      -4.227969      3.843545      2.108806
  H      -5.018167      4.486512      2.157699
  H      -4.068743      3.540882      1.148630
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797753965995
  N      -3.220282      4.181662      4.951366
  Mo     -3.794529      2.702100      3.689225
  N      -4.362391      1.219483      4.998539
  C      -3.326378      0.469016      5.720317
  C      -2.168258      1.374584      6.060230
  N      -1.716190      2.088879      4.843756
  C      -1.013824      3.355568      5.158430
  C      -2.013402      4.345793      5.726044
  C      -0.874113      1.234151      3.973176
  C      -1.133288      1.643496      2.525074
  N      -2.565312      1.704712      2.397680
  H      -1.619668      5.373469      5.647077
  H      -2.203197      4.159934      6.799123
  H      -0.599265      3.740797      4.216875
  H      -0.177847      3.173320      5.854260
  H      -0.676309      0.931000      1.822362
  H      -0.704008      2.634261      2.308286
  H      -1.171751      0.188018      4.120052
  H       0.186615      1.331242      4.259929
  H      -3.729704      0.064658      6.661564
  H      -2.985886     -0.395389      5.124245
  H      -2.493461      2.119709      6.797174
  H      -1.338573      0.791711      6.493193
  C     -10.448321      0.503923      7.432966
  C      -9.361814      1.529184      7.678376
  O      -9.565159      2.741594      7.592746
  N      -8.156670      0.976922      8.049863
  C      -6.992254      1.636476      8.457090
  C      -5.837941      0.861258      8.656745
  C      -4.654346      1.451226      9.083385
  C      -4.618182      2.819978      9.325324
  F      -3.432099      3.372650      9.682952
  C      -5.748569      3.624778      9.139164
  C      -5.713092      5.107561      9.345965
  O      -5.063761      5.631541     10.234282
  C      -6.452833      5.944278      8.286729
  C      -6.103701      5.440489      6.911883
  C      -7.079998      4.966956      6.022333
  C      -6.682134      4.291070      4.873056
  N      -5.390074      4.118439      4.573956
  C      -4.437831      4.619297      5.399317
  C      -4.753778      5.301061      6.577458
  C      -6.929613      3.015484      8.692161
  C       0.900082     -2.235473      7.211247
  C       0.086896     -2.344147      5.939750
  O      -0.990203     -1.762377      5.783968
  N       0.670483     -3.126814      4.969415
  C       0.203568     -3.379328      3.663133
  C       1.149872     -3.703015      2.675624
  C       0.750836     -3.982984      1.373611
  C      -0.599576     -3.911383      1.053346
  F      -0.972106     -4.209661     -0.218299
  C      -1.570768     -3.601569      2.011606
  C      -3.041469     -3.550351      1.729090
  O      -3.841920     -3.969650      2.551170
  C      -3.523597     -2.807709      0.474247
  C      -3.923964     -1.437017      0.963507
  C      -5.264956     -1.148187      1.262261
  C      -5.570355      0.050097      1.902278
  N      -4.627300      0.934271      2.238766
  C      -3.333971      0.690734      1.902700
  C      -2.940472     -0.489639      1.254433
  C      -1.153276     -3.355928      3.329322
  C      -9.190156     -6.457743     13.189411
  C      -8.821504     -6.837151     11.770366
  O      -8.711584     -8.000231     11.394173
  N      -8.637828     -5.747613     10.937264
  C      -8.329555     -5.725549      9.570034
  C      -8.207179     -6.890758      8.785030
  C      -7.905015     -6.781215      7.431701
  C      -7.723051     -5.532285      6.853178
  F      -7.434674     -5.495083      5.526781
  C      -7.834926     -4.347702      7.599584
  C      -7.658567     -2.962322      7.079321
  O      -7.816717     -2.006899      7.841392
  C      -7.281073     -2.748884      5.619016
  C      -7.074314     -1.305707      5.254897
  C      -8.130800     -0.502006      4.811825
  C      -7.858303      0.827624      4.493294
  N      -6.644466      1.378428      4.561403
  C      -5.616482      0.616575      4.989079
  C      -5.806488     -0.734549      5.352478
  C      -8.141826     -4.481834      8.964695
  H     -10.066007     -0.379614      6.905409
  H     -10.854401      0.164334      8.397929
  H     -11.254408      0.968116      6.856040
  H      -8.079326     -0.041510      7.960206
  H      -5.876005     -0.211849      8.472303
  H      -3.751544      0.858951      9.229462
  H      -6.148104      6.989089      8.435241
  H      -7.538679      5.880078      8.458274
  H      -8.139434      5.061126      6.256402
  H      -7.404569      3.853978      4.185611
  H      -3.969357      5.628413      7.260080
  H      -7.825870      3.607772      8.530498
  H       1.804972     -1.634629      7.034221
  H       0.294667     -1.745771      7.980137
  H       1.218736     -3.223678      7.571485
  H       1.598956     -3.485582      5.178115
  H       2.210089     -3.739558      2.933532
  H       1.472371     -4.258329      0.604658
  H      -2.734040     -2.744004     -0.281164
  H      -4.389627     -3.342168      0.063439
  H      -6.054124     -1.861027      1.027567
  H      -6.596161      0.302115      2.172982
  H      -1.891424     -0.691491      1.038875
  H      -1.907302     -3.138760      4.080525
  H      -9.110452     -7.345736     13.823593
  H      -8.538561     -5.664267     13.582413
  H     -10.226964     -6.090180     13.222516
  H      -8.737576     -4.833214     11.370745
  H      -8.349394     -7.864005      9.247029
  H      -7.810109     -7.671219      6.809464
  H      -8.076586     -3.197768      5.002371
  H      -6.380435     -3.343144      5.399846
  H      -9.139924     -0.901077      4.707706
  H      -8.664331      1.487682      4.155953
  H      -4.971662     -1.360471      5.663576
  H      -8.230809     -3.561653      9.545606
  N      -4.229345      3.809982      2.119681
  H      -5.023038      4.450247      2.157940
  H      -4.058681      3.500208      1.163499
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.797549267489
  N      -3.238747      4.202995      4.917996
  Mo     -3.820734      2.710418      3.671777
  N      -4.358556      1.235798      4.997018
  C      -3.313054      0.501468      5.719497
  C      -2.159719      1.419097      6.040265
  N      -1.722407      2.121078      4.809993
  C      -1.023643      3.393945      5.107477
  C      -2.023375      4.383075      5.676001
  C      -0.886458      1.260226      3.939917
  C      -1.160246      1.663389      2.493333
  N      -2.596191      1.715630      2.370018
  H      -1.638955      5.412911      5.581055
  H      -2.199676      4.205125      6.752864
  H      -0.620155      3.775125      4.159350
  H      -0.180690      3.221679      5.797467
  H      -0.701668      0.952674      1.789796
  H      -0.737383      2.655390      2.273453
  H      -1.180809      0.212792      4.090589
  H       0.176281      1.362923      4.213442
  H      -3.708134      0.105640      6.668974
  H      -2.968106     -0.367493      5.132969
  H      -2.485849      2.170121      6.770399
  H      -1.325290      0.845786      6.475420
  C     -10.383647      0.465279      7.391095
  C      -9.322979      1.501215      7.701550
  O      -9.520423      2.711791      7.569741
  N      -8.132345      0.955841      8.127548
  C      -6.975729      1.619703      8.553057
  C      -5.828906      0.841658      8.809070
  C      -4.648778      1.440428      9.241072
  C      -4.609226      2.817794      9.430072
  F      -3.425542      3.379452      9.787614
  C      -5.728944      3.623456      9.190384
  C      -5.674228      5.112776      9.348104
  O      -5.053806      5.651642     10.250581
  C      -6.438961      5.941207      8.296845
  C      -6.101246      5.447969      6.915890
  C      -7.086305      4.967744      6.037115
  C      -6.699904      4.291734      4.884103
  N      -5.411454      4.121780      4.572929
  C      -4.451006      4.636340      5.382767
  C      -4.753945      5.321942      6.562041
  C      -6.908035      3.006479      8.742928
  C       0.829932     -2.327731      7.262480
  C       0.044740     -2.402055      5.969213
  O      -1.041345     -1.841945      5.810338
  N       0.641088     -3.166978      4.995973
  C       0.188404     -3.403008      3.683718
  C       1.146355     -3.717103      2.703417
  C       0.759886     -3.979364      1.394276
  C      -0.586924     -3.902471      1.060552
  F      -0.939997     -4.181843     -0.220275
  C      -1.570304     -3.604207      2.009389
  C      -3.038270     -3.546653      1.709231
  O      -3.854410     -3.964263      2.516558
  C      -3.496680     -2.812027      0.441410
  C      -3.911859     -1.437557      0.908089
  C      -5.260107     -1.151659      1.170912
  C      -5.585550      0.056890      1.779801
  N      -4.655717      0.947085      2.135552
  C      -3.352061      0.696620      1.859092
  C      -2.938665     -0.484724      1.220951
  C      -1.164329     -3.368796      3.333454
  C      -9.210141     -6.458016     13.186545
  C      -8.831066     -6.834765     11.768856
  O      -8.717522     -7.997597     11.390829
  N      -8.640433     -5.742521     10.939917
  C      -8.322973     -5.716989      9.574934
  C      -8.195565     -6.881043      8.787799
  C      -7.887479     -6.768897      7.436348
  C      -7.705616     -5.518697      6.860891
  F      -7.416795     -5.480575      5.534803
  C      -7.820336     -4.333993      7.608495
  C      -7.644667     -2.946016      7.088372
  O      -7.805779     -1.986647      7.846589
  C      -7.270324     -2.737696      5.628669
  C      -7.063989     -1.299480      5.256174
  C      -8.116822     -0.506587      4.788438
  C      -7.845254      0.821408      4.460476
  N      -6.635454      1.380423      4.546220
  C      -5.610088      0.628502      4.995884
  C      -5.800073     -0.723463      5.365221
  C      -8.132783     -4.471404      8.972786
  H      -9.958120     -0.422535      6.904670
  H     -10.854701      0.135716      8.329456
  H     -11.149917      0.915833      6.751541
  H      -8.048905     -0.062813      8.052871
  H      -5.867431     -0.241094      8.660487
  H      -3.749594      0.853149      9.433064
  H      -6.140710      6.988007      8.448454
  H      -7.522262      5.867741      8.477350
  H      -8.145177      5.053311      6.281952
  H      -7.428930      3.849684      4.207484
  H      -3.961414      5.658811      7.231650
  H      -7.793667      3.599936      8.539551
  H       1.731553     -1.711172      7.124841
  H       0.203281     -1.871416      8.034974
  H       1.153991     -3.324048      7.596485
  H       1.567074     -3.527746      5.211970
  H       2.204820     -3.758953      2.970521
  H       1.489504     -4.245576      0.629198
  H      -2.692537     -2.753166     -0.300587
  H      -4.351967     -3.353172      0.016972
  H      -6.040987     -1.870899      0.926459
  H      -6.620065      0.308011      2.021240
  H      -1.883964     -0.688927      1.035115
  H      -1.925827     -3.153843      4.079910
  H      -9.131905     -7.346642     13.820617
  H      -8.563097     -5.662877     13.584979
  H     -10.248394     -6.093270     13.213553
  H      -8.743869     -4.829554     11.375224
  H      -8.339654     -7.856006      9.246205
  H      -7.789817     -7.657947      6.812434
  H      -8.062328     -3.195416      5.013540
  H      -6.364555     -3.328761      5.421074
  H      -9.121635     -0.912022      4.668919
  H      -8.648187      1.474459      4.102412
  H      -4.965012     -1.346128      5.685666
  H      -8.225625     -3.552333      9.555432
  N      -4.284249      3.811040      2.102215
  H      -5.080665      4.444377      2.144863
  H      -4.125460      3.498754      1.144889
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.798360165806
  N      -3.233205      4.176407      4.950690
  Mo     -3.804940      2.692994      3.690725
  N      -4.359163      1.209984      5.002373
  C      -3.321373      0.471658      5.733160
  C      -2.167003      1.384287      6.066588
  N      -1.719097      2.093547      4.844824
  C      -1.021319      3.363526      5.155685
  C      -2.024954      4.350125      5.721338
  C      -0.875923      1.239412      3.975187
  C      -1.133486      1.654553      2.528671
  N      -2.566896      1.709763      2.395023
  H      -1.638080      5.379969      5.637331
  H      -2.211558      4.165934      6.795339
  H      -0.608559      3.749128      4.213508
  H      -0.184822      3.186072      5.852150
  H      -0.670127      0.948483      1.823796
  H      -0.707878      2.648029      2.319535
  H      -1.174689      0.192651      4.116121
  H       0.184324      1.336102      4.262413
  H      -3.725163      0.074620      6.677801
  H      -2.975118     -0.397136      5.147193
  H      -2.495310      2.132135      6.799130
  H      -1.335732      0.806522      6.502835
  C     -10.415248      0.456469      7.406278
  C      -9.342310      1.488202      7.684209
  O      -9.547361      2.699605      7.582098
  N      -8.145965      0.941921      8.091296
  C      -6.991123      1.606502      8.518598
  C      -5.839466      0.833590      8.757263
  C      -4.663513      1.433238      9.195918
  C      -4.632607      2.806958      9.407852
  F      -3.452351      3.368219      9.772831
  C      -5.757653      3.608949      9.182404
  C      -5.715646      5.096213      9.358528
  O      -5.089778      5.630782     10.258435
  C      -6.461715      5.927055      8.296970
  C      -6.112473      5.430786      6.919457
  C      -7.089673      4.956694      6.030139
  C      -6.693600      4.278973      4.881368
  N      -5.402559      4.104982      4.582503
  C      -4.449265      4.612184      5.403488
  C      -4.762447      5.296679      6.580819
  C      -6.932322      2.990277      8.728539
  C       0.907821     -2.306435      7.168977
  C       0.100647     -2.396532      5.891338
  O      -0.988241     -1.836054      5.746883
  N       0.701510     -3.139201      4.901981
  C       0.241668     -3.367892      3.589782
  C       1.197382     -3.646747      2.597050
  C       0.806843     -3.896351      1.286606
  C      -0.543727     -3.841028      0.963951
  F      -0.903575     -4.105901     -0.318415
  C      -1.524563     -3.578794      1.926121
  C      -2.995282     -3.545239      1.637435
  O      -3.794778     -4.003133      2.439545
  C      -3.480132     -2.784515      0.394870
  C      -3.891294     -1.423831      0.903821
  C      -5.236173     -1.148690      1.196287
  C      -5.555215      0.043367      1.840605
  N      -4.622548      0.930826      2.194492
  C      -3.323995      0.695023      1.880458
  C      -2.916195     -0.474297      1.218622
  C      -1.114556     -3.360221      3.251551
  C      -9.310162     -6.379252     13.240081
  C      -8.912053     -6.775406     11.833321
  O      -8.800166     -7.943224     11.471701
  N      -8.707805     -5.695286     10.992322
  C      -8.374071     -5.688916      9.630996
  C      -8.239214     -6.863264      8.861219
  C      -7.913090     -6.769408      7.512446
  C      -7.720378     -5.527305      6.923084
  F      -7.410248     -5.506505      5.601248
  C      -7.842991     -4.333440      7.653673
  C      -7.656720     -2.953558      7.119473
  O      -7.816999     -1.987638      7.868325
  C      -7.271212     -2.761408      5.659399
  C      -7.063750     -1.326485      5.268743
  C      -8.116379     -0.538881      4.790573
  C      -7.842905      0.783266      4.441630
  N      -6.633341      1.343011      4.521395
  C      -5.609118      0.597905      4.985756
  C      -5.799402     -0.748307      5.372504
  C      -8.173525     -4.452092      9.015064
  H     -10.004162     -0.450901      6.944813
  H     -10.887971      0.161994      8.355727
  H     -11.178646      0.898540      6.757719
  H      -8.063530     -0.076711      8.008355
  H      -5.871607     -0.245280      8.593177
  H      -3.759388      0.849847      9.375017
  H      -6.161568      6.972956      8.449222
  H      -7.547272      5.858687      8.467719
  H      -8.149690      5.047164      6.264501
  H      -7.417276      3.840260      4.196584
  H      -3.976252      5.628309      7.259831
  H      -7.823550      3.579973      8.535823
  H       1.790967     -1.667198      7.016534
  H       0.284677     -1.867198      7.954048
  H       1.262014     -3.295050      7.493630
  H       1.636979     -3.483550      5.103547
  H       2.258081     -3.669693      2.855985
  H       1.535569     -4.134806      0.511881
  H      -2.690128     -2.703961     -0.359396
  H      -4.341702     -3.318180     -0.026094
  H      -6.018567     -1.864600      0.947732
  H      -6.585598      0.287557      2.102176
  H      -1.864373     -0.668385      1.009125
  H      -1.874966     -3.176879      4.006254
  H      -9.229798     -7.256377     13.889442
  H      -8.676952     -5.570540     13.632479
  H     -10.352662     -6.026283     13.249195
  H      -8.812952     -4.776107     11.414070
  H      -8.391147     -7.831444      9.330918
  H      -7.808259     -7.666595      6.901902
  H      -8.058086     -3.226694      5.043871
  H      -6.364464     -3.355135      5.463179
  H      -9.123338     -0.943906      4.682349
  H      -8.645414      1.431787      4.074967
  H      -4.966958     -1.364494      5.710327
  H      -8.271323     -3.525402      9.584266
  N      -4.257720      3.800306      2.124710
  H      -5.057900      4.430510      2.165658
  H      -4.088344      3.494962      1.167028
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.798513571526
  N      -3.230384      4.138800      4.963240
  Mo     -3.798662      2.656747      3.700326
  N      -4.355123      1.172122      5.008559
  C      -3.319961      0.431784      5.741618
  C      -2.163123      1.341997      6.075818
  N      -1.714538      2.056399      4.857732
  C      -1.018464      3.326429      5.173140
  C      -2.023669      4.313229      5.736186
  C      -0.868775      1.207777      3.985568
  C      -1.121981      1.629839      2.540304
  N      -2.554763      1.682404      2.404832
  H      -1.636536      5.343032      5.652395
  H      -2.212545      4.130543      6.810061
  H      -0.602373      3.713135      4.232960
  H      -0.184036      3.147994      5.871829
  H      -0.655725      0.927597      1.833548
  H      -0.697469      2.625098      2.336384
  H      -1.166816      0.160254      4.121903
  H       0.190904      1.303111      4.276532
  H      -3.726251      0.038697      6.686734
  H      -2.977273     -0.438984      5.156610
  H      -2.489389      2.087769      6.811560
  H      -1.331403      0.762422      6.509442
  C     -10.409533      0.457483      7.407289
  C      -9.332168      1.486578      7.676092
  O      -9.531437      2.697108      7.555742
  N      -8.140211      0.940626      8.096274
  C      -6.987138      1.605503      8.526854
  C      -5.839959      0.831502      8.776791
  C      -4.665842      1.429495      9.220543
  C      -4.632231      2.803934      9.427941
  F      -3.453789      3.363009      9.800321
  C      -5.754744      3.606933      9.193306
  C      -5.715101      5.094427      9.364164
  O      -5.096973      5.634996     10.265408
  C      -6.459889      5.915458      8.294874
  C      -6.110944      5.405471      6.922379
  C      -7.087987      4.923012      6.037702
  C      -6.691543      4.238452      4.892944
  N      -5.400085      4.065144      4.594103
  C      -4.447104      4.576971      5.412355
  C      -4.761134      5.268432      6.585316
  C      -6.926841      2.989548      8.732456
  C       0.939311     -2.219741      7.095544
  C       0.134562     -2.327238      5.818090
  O      -0.971025     -1.798349      5.678519
  N       0.753754     -3.053566      4.827322
  C       0.299293     -3.292006      3.514344
  C       1.261153     -3.534318      2.518299
  C       0.876495     -3.788674      1.206801
  C      -0.475781     -3.774022      0.886978
  F      -0.831553     -4.041652     -0.396106
  C      -1.461950     -3.549739      1.853286
  C      -2.933707     -3.560783      1.567290
  O      -3.714732     -4.054565      2.365881
  C      -3.446953     -2.786623      0.345113
  C      -3.866890     -1.440429      0.884280
  C      -5.210491     -1.184978      1.200783
  C      -5.533486     -0.006942      1.868992
  N      -4.604959      0.884663      2.224210
  C      -3.308501      0.668556      1.885099
  C      -2.897987     -0.485497      1.200071
  C      -1.057281     -3.327867      3.179418
  C      -9.392352     -6.341958     13.278769
  C      -8.999392     -6.746081     11.873035
  O      -8.903836     -7.915985     11.513944
  N      -8.777633     -5.670918     11.030270
  C      -8.442854     -5.672798      9.669183
  C      -8.322382     -6.851091      8.903174
  C      -7.992794     -6.765613      7.554645
  C      -7.782639     -5.528033      6.961782
  F      -7.468046     -5.515319      5.640883
  C      -7.891293     -4.330626      7.688574
  C      -7.686512     -2.955430      7.150828
  O      -7.827654     -1.986298      7.899112
  C      -7.301467     -2.771115      5.689120
  C      -7.081583     -1.338575      5.293946
  C      -8.129156     -0.541302      4.820075
  C      -7.845211      0.777650      4.467583
  N      -6.629595      1.324996      4.536870
  C      -5.610148      0.570378      4.997127
  C      -5.811180     -0.772154      5.389315
  C      -8.225129     -4.440701      9.049794
  H      -9.998852     -0.479676      7.010128
  H     -10.924690      0.223447      8.351578
  H     -11.140425      0.877571      6.708386
  H      -8.061901     -0.079452      8.028239
  H      -5.875531     -0.246865      8.617076
  H      -3.766509      0.842567      9.407130
  H      -6.160597      6.962981      8.436241
  H      -7.545363      5.847808      8.467516
  H      -8.147570      5.014350      6.272931
  H      -7.414697      3.792877      4.211719
  H      -3.975624      5.604038      7.262908
  H      -7.816238      3.580058      8.532921
  H       1.794716     -1.542858      6.948368
  H       0.300232     -1.814351      7.886045
  H       1.334334     -3.196279      7.409054
  H       1.698288     -3.373244      5.027290
  H       2.322284     -3.523982      2.775661
  H       1.611155     -3.998876      0.429606
  H      -2.668844     -2.682387     -0.418432
  H      -4.307868     -3.324253     -0.071875
  H      -5.988360     -1.905491      0.951557
  H      -6.562653      0.221895      2.148160
  H      -1.847339     -0.663414      0.971574
  H      -1.821627     -3.174502      3.936459
  H      -9.308133     -7.215047     13.933034
  H      -8.760643     -5.529095     13.664542
  H     -10.436039     -5.992555     13.288698
  H      -8.869233     -4.749310     11.449913
  H      -8.487314     -7.815663      9.375858
  H      -7.898108     -7.665954      6.947236
  H      -8.093733     -3.229817      5.075766
  H      -6.401613     -3.374815      5.492615
  H      -9.140576     -0.936221      4.719232
  H      -8.643581      1.432284      4.102692
  H      -4.982797     -1.394695      5.724572
  H      -8.311172     -3.510996      9.615935
  N      -4.255590      3.763998      2.135926
  H      -5.060706      4.388658      2.177006
  H      -4.080842      3.462422      1.177952
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.798750166390
  N      -3.236446      4.133441      4.958008
  Mo     -3.803752      2.643110      3.703121
  N      -4.354256      1.166422      5.021631
  C      -3.317195      0.432267      5.759052
  C      -2.160531      1.346482      6.083558
  N      -1.716324      2.055159      4.860236
  C      -1.022477      3.328297      5.168347
  C      -2.029024      4.315600      5.727806
  C      -0.870646      1.204247      3.990150
  C      -1.123341      1.622319      2.543601
  N      -2.556459      1.673684      2.407927
  H      -1.644764      5.345949      5.637497
  H      -2.215720      4.138267      6.802985
  H      -0.608601      3.711430      4.225807
  H      -0.186571      3.155127      5.866624
  H      -0.657536      0.916912      1.839802
  H      -0.697903      2.616407      2.336163
  H      -1.168910      0.157120      4.128171
  H       0.189088      1.300223      4.280750
  H      -3.721753      0.047578      6.708353
  H      -2.973904     -0.442686      5.180677
  H      -2.484908      2.095647      6.816546
  H      -1.326477      0.770415      6.517738
  C     -10.369260      0.440224      7.420197
  C      -9.297753      1.478658      7.676611
  O      -9.507156      2.686562      7.546473
  N      -8.102771      0.945971      8.104409
  C      -6.954821      1.623987      8.528070
  C      -5.797090      0.862799      8.771844
  C      -4.626858      1.475048      9.206136
  C      -4.608235      2.850341      9.410237
  F      -3.433758      3.424130      9.772567
  C      -5.741292      3.640419      9.182254
  C      -5.715786      5.128797      9.351126
  O      -5.090091      5.676327     10.242935
  C      -6.460152      5.943205      8.275876
  C      -6.113908      5.419975      6.908061
  C      -7.092174      4.927848      6.029748
  C      -6.697362      4.230511      4.892175
  N      -5.406531      4.053586      4.593927
  C      -4.452322      4.575264      5.404945
  C      -4.764504      5.279443      6.570601
  C      -6.909354      3.009122      8.729869
  C       0.904443     -2.273771      7.108129
  C       0.102512     -2.377290      5.828381
  O      -1.016645     -1.875220      5.699187
  N       0.745360     -3.056584      4.819651
  C       0.301210     -3.272838      3.499499
  C       1.271852     -3.467704      2.501388
  C       0.896961     -3.700117      1.182906
  C      -0.454450     -3.710427      0.858919
  F      -0.798862     -3.956193     -0.431641
  C      -1.448704     -3.532389      1.826517
  C      -2.919685     -3.568890      1.536693
  O      -3.690552     -4.103755      2.318088
  C      -3.447499     -2.787101      0.325981
  C      -3.868448     -1.446229      0.878343
  C      -5.209772     -1.197946      1.209485
  C      -5.531251     -0.023572      1.885434
  N      -4.603114      0.869537      2.236705
  C      -3.308827      0.659345      1.886842
  C      -2.900267     -0.488811      1.190757
  C      -1.052844     -3.332396      3.158682
  C      -9.444938     -6.366972     13.278715
  C      -9.043284     -6.766553     11.874133
  O      -8.954085     -7.935385     11.509818
  N      -8.808359     -5.688801     11.038139
  C      -8.464101     -5.686546      9.679531
  C      -8.341012     -6.862545      8.910229
  C      -8.001181     -6.773478      7.564574
  C      -7.783890     -5.534489      6.977438
  F      -7.458113     -5.518671      5.659280
  C      -7.894472     -4.339056      7.707402
  C      -7.681248     -2.962827      7.175590
  O      -7.812474     -1.995622      7.928773
  C      -7.302061     -2.775650      5.712912
  C      -7.081448     -1.343772      5.316558
  C      -8.127209     -0.551587      4.830529
  C      -7.841001      0.763546      4.465463
  N      -6.625720      1.311721      4.535613
  C      -5.608719      0.563425      5.011800
  C      -5.812093     -0.775465      5.415777
  C      -8.238394     -4.452888      9.065936
  H      -9.952311     -0.519968      7.090501
  H     -10.922645      0.263751      8.355424
  H     -11.071630      0.826005      6.673432
  H      -8.015959     -0.074240      8.048510
  H      -5.820470     -0.216053      8.611920
  H      -3.719096      0.898713      9.387157
  H      -6.157004      6.990718      8.409221
  H      -7.545598      5.880687      8.450165
  H      -8.151594      5.021056      6.265196
  H      -7.421444      3.776434      4.217441
  H      -3.977816      5.622344      7.243246
  H      -7.806253      3.589317      8.534140
  H       1.727924     -1.554424      6.980811
  H       0.249730     -1.921575      7.911242
  H       1.344338     -3.240202      7.391488
  H       1.698121     -3.354413      5.014177
  H       2.331776     -3.438922      2.762452
  H       1.638878     -3.874790      0.403799
  H      -2.677184     -2.672781     -0.444390
  H      -4.308868     -3.326555     -0.087418
  H      -5.987100     -1.920708      0.965067
  H      -6.558334      0.200512      2.175353
  H      -1.851242     -0.661292      0.951191
  H      -1.822295     -3.214418      3.916881
  H      -9.355203     -7.239757     13.932766
  H      -8.823633     -5.547936     13.668115
  H     -10.492417     -6.028889     13.284264
  H      -8.897748     -4.768671     11.461483
  H      -8.511989     -7.828338      9.378251
  H      -7.903727     -7.672079      6.955020
  H      -8.094111     -3.235470      5.100480
  H      -6.401502     -3.378786      5.516130
  H      -9.138357     -0.947524      4.729379
  H      -8.636672      1.413486      4.086666
  H      -4.985131     -1.394872      5.760028
  H      -8.325317     -3.524890      9.634713
  N      -4.270396      3.743312      2.135537
  H      -5.080872      4.360899      2.174943
  H      -4.093225      3.441342      1.178049
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.798950359743
  N      -3.233322      4.115169      4.972198
  Mo     -3.805077      2.626270      3.715764
  N      -4.352120      1.150122      5.034166
  C      -3.316574      0.417363      5.774382
  C      -2.159315      1.330967      6.096707
  N      -1.715619      2.037158      4.872090
  C      -1.019476      3.308798      5.180069
  C      -2.024462      4.297357      5.739644
  C      -0.873629      1.184640      4.000911
  C      -1.121587      1.610443      2.555921
  N      -2.555036      1.666747      2.415703
  H      -1.639601      5.327337      5.647380
  H      -2.209992      4.121104      6.815296
  H      -0.604866      3.691732      4.237765
  H      -0.183990      3.133902      5.878437
  H      -0.656341      0.905894      1.850896
  H      -0.691132      2.603336      2.354281
  H      -1.178633      0.138212      4.132801
  H       0.186299      1.273729      4.292710
  H      -3.722717      0.036523      6.724718
  H      -2.973229     -0.459602      5.199303
  H      -2.481704      2.081339      6.829400
  H      -1.325977      0.754394      6.531372
  C     -10.388196      0.471048      7.369898
  C      -9.306807      1.495560      7.640869
  O      -9.504957      2.706561      7.519581
  N      -8.121834      0.949515      8.078860
  C      -6.972620      1.616280      8.518821
  C      -5.820525      0.846105      8.767438
  C      -4.650748      1.448991      9.218233
  C      -4.626524      2.823103      9.430451
  F      -3.451940      3.389109      9.805528
  C      -5.751731      3.621748      9.194709
  C      -5.713737      5.109983      9.366621
  O      -5.097695      5.648747     10.270805
  C      -6.448090      5.936979      8.292629
  C      -6.103218      5.418637      6.922589
  C      -7.083672      4.932334      6.043384
  C      -6.692571      4.228483      4.908590
  N      -5.403102      4.040592      4.613244
  C      -4.446180      4.561801      5.421491
  C      -4.754119      5.272490      6.584409
  C      -6.920898      2.999764      8.730984
  C       0.910970     -2.280706      7.072783
  C       0.108296     -2.383632      5.793070
  O      -1.017714     -1.896479      5.669962
  N       0.762269     -3.034412      4.773495
  C       0.321400     -3.236079      3.450259
  C       1.295014     -3.398535      2.449082
  C       0.922816     -3.617129      1.127517
  C      -0.428487     -3.647053      0.804320
  F      -0.767919     -3.878447     -0.490170
  C      -1.425537     -3.501617      1.774233
  C      -2.896347     -3.560198      1.484130
  O      -3.658340     -4.120633      2.256065
  C      -3.435222     -2.773426      0.282281
  C      -3.858644     -1.437683      0.844877
  C      -5.200776     -1.195689      1.176303
  C      -5.526941     -0.025046      1.856194
  N      -4.601515      0.866081      2.218673
  C      -3.304682      0.657295      1.879205
  C      -2.892864     -0.480930      1.168560
  C      -1.031722     -3.312743      3.108759
  C      -9.509938     -6.323782     13.318278
  C      -9.088380     -6.735365     11.922953
  O      -8.998440     -7.907528     11.569232
  N      -8.840568     -5.664861     11.081090
  C      -8.480171     -5.674298      9.726734
  C      -8.345939     -6.857099      8.969516
  C      -7.989920     -6.779768      7.627421
  C      -7.767538     -5.545837      7.031668
  F      -7.426140     -5.542152      5.717381
  C      -7.888130     -4.343630      7.749304
  C      -7.669221     -2.971792      7.207585
  O      -7.806559     -1.997296      7.950727
  C      -7.284805     -2.798243      5.745024
  C      -7.067946     -1.371180      5.331783
  C      -8.112585     -0.592717      4.822186
  C      -7.829407      0.718512      4.440663
  N      -6.618674      1.275990      4.519473
  C      -5.603161      0.541193      5.019142
  C      -5.803263     -0.794260      5.437175
  C      -8.248612     -4.445839      9.104670
  H      -9.982890     -0.514428      7.108642
  H     -10.997403      0.357300      8.279894
  H     -11.039948      0.839424      6.569661
  H      -8.042214     -0.070956      8.017720
  H      -5.848255     -0.232583      8.599976
  H      -3.747240      0.866920      9.405113
  H      -6.135175      6.980668      8.434063
  H      -7.534562      5.884221      8.463371
  H      -8.142947      5.030293      6.278071
  H      -7.419020      3.776849      4.235173
  H      -3.965273      5.613707      7.255649
  H      -7.811827      3.586977      8.529981
  H       1.706757     -1.528440      6.958512
  H       0.247285     -1.969962      7.885649
  H       1.387811     -3.235879      7.333657
  H       1.719844     -3.319506      4.963477
  H       2.354717     -3.355945      2.709697
  H       1.667208     -3.767175      0.345528
  H      -2.670243     -2.650911     -0.492738
  H      -4.296650     -3.314574     -0.128458
  H      -5.975909     -1.918940      0.925975
  H      -6.555818      0.195987      2.143116
  H      -1.843026     -0.649882      0.929799
  H      -1.802304     -3.217695      3.869447
  H      -9.408813     -7.185341     13.985653
  H      -8.910511     -5.486124     13.702245
  H     -10.564760     -6.009075     13.308904
  H      -8.934417     -4.741246     11.495650
  H      -8.521403     -7.819029      9.443863
  H      -7.883607     -7.683823      7.027317
  H      -8.069314     -3.270818      5.132674
  H      -6.378632     -3.398186      5.563750
  H      -9.120327     -0.995644      4.715847
  H      -8.624246      1.358094      4.042917
  H      -4.975772     -1.404435      5.797520
  H      -8.343281     -3.512849      9.664040
  N      -4.282150      3.729349      2.152187
  H      -5.096623      4.340605      2.194098
  H      -4.104809      3.431992      1.193306
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799169613924
  N      -3.234587      4.096211      4.978432
  Mo     -3.805663      2.608556      3.718583
  N      -4.355332      1.132906      5.033470
  C      -3.323755      0.400231      5.779643
  C      -2.165883      1.312663      6.103319
  N      -1.718539      2.018176      4.880000
  C      -1.021527      3.288605      5.190511
  C      -2.026625      4.278818      5.747029
  C      -0.876337      1.166096      4.009297
  C      -1.117554      1.596975      2.564659
  N      -2.550790      1.654761      2.419647
  H      -1.640589      5.308253      5.653278
  H      -2.213929      4.104822      6.822789
  H      -0.603275      3.671330      4.249737
  H      -0.188456      3.111965      5.891327
  H      -0.651102      0.892282      1.860561
  H      -0.683834      2.589122      2.366651
  H      -1.185173      0.119955      4.136302
  H       0.183107      1.250965      4.304480
  H      -3.734479      0.024849      6.730251
  H      -2.980243     -0.479334      5.208962
  H      -2.488306      2.063765      6.835359
  H      -1.334315      0.735581      6.540768
  C     -10.378015      0.462800      7.360761
  C      -9.299962      1.488567      7.639890
  O      -9.495651      2.697915      7.498222
  N      -8.120094      0.947799      8.096997
  C      -6.974486      1.620111      8.538956
  C      -5.823605      0.852863      8.802093
  C      -4.656760      1.460090      9.254735
  C      -4.634302      2.836169      9.453657
  F      -3.462334      3.406754      9.829957
  C      -5.758754      3.631800      9.204744
  C      -5.722621      5.121351      9.367105
  O      -5.113987      5.665738     10.272983
  C      -6.451231      5.943258      8.284461
  C      -6.104318      5.416004      6.918366
  C      -7.084369      4.926676      6.040408
  C      -6.693230      4.215427      4.910194
  N      -5.403837      4.021916      4.619013
  C      -4.446767      4.546777      5.425201
  C      -4.754789      5.265997      6.582836
  C      -6.925531      3.005221      8.740753
  C       0.857677     -2.354972      7.074008
  C       0.073686     -2.438629      5.781288
  O      -1.066291     -1.984341      5.661337
  N       0.757511     -3.036981      4.749444
  C       0.336946     -3.207743      3.415143
  C       1.324899     -3.311134      2.420365
  C       0.972074     -3.501823      1.089064
  C      -0.374463     -3.562212      0.750706
  F      -0.693228     -3.767240     -0.553536
  C      -1.385182     -3.472915      1.713277
  C      -2.851407     -3.566222      1.407090
  O      -3.605415     -4.156050      2.164480
  C      -3.401065     -2.761176      0.223104
  C      -3.833749     -1.439530      0.811121
  C      -5.176664     -1.214572      1.150727
  C      -5.510904     -0.056985      1.848892
  N      -4.592498      0.838269      2.219498
  C      -3.294818      0.645938      1.872943
  C      -2.875470     -0.478947      1.146054
  C      -1.009949     -3.312002      3.056676
  C      -9.504729     -6.286222     13.354477
  C      -9.092966     -6.704870     11.958392
  O      -9.012332     -7.878911     11.608596
  N      -8.842042     -5.638936     11.111559
  C      -8.489715     -5.655491      9.755158
  C      -8.363695     -6.842091      9.002346
  C      -8.014561     -6.771993      7.658075
  C      -7.790960     -5.541549      7.055608
  F      -7.456290     -5.545214      5.739624
  C      -7.903561     -4.335664      7.768562
  C      -7.682066     -2.967129      7.219996
  O      -7.804071     -1.989218      7.961462
  C      -7.304529     -2.800828      5.754903
  C      -7.081078     -1.376597      5.335904
  C      -8.122851     -0.594372      4.826068
  C      -7.834063      0.714294      4.440005
  N      -6.620758      1.266555      4.515989
  C      -5.608052      0.527990      5.016007
  C      -5.813756     -0.805384      5.437725
  C      -8.257091     -4.430662      9.126344
  H      -9.977717     -0.542981      7.184061
  H     -11.045252      0.417541      8.235319
  H     -10.974244      0.792151      6.501822
  H      -8.038320     -0.073139      8.049602
  H      -5.851295     -0.227354      8.644819
  H      -3.755813      0.878144      9.452943
  H      -6.134721      6.986496      8.420998
  H      -7.538303      5.895715      8.452775
  H      -8.143759      5.028231      6.272967
  H      -7.419422      3.761069      4.238358
  H      -3.966275      5.610244      7.252955
  H      -7.815905      3.590114      8.531019
  H       1.614732     -1.558666      7.002185
  H       0.171414     -2.114057      7.891898
  H       1.380373     -3.295225      7.298553
  H       1.720146     -3.302506      4.942183
  H       2.380283     -3.246186      2.693546
  H       1.728573     -3.607768      0.311480
  H      -2.640116     -2.617393     -0.552263
  H      -4.259159     -3.302622     -0.193915
  H      -5.946242     -1.941039      0.892495
  H      -6.541183      0.151038      2.140857
  H      -1.825328     -0.633653      0.898988
  H      -1.789829     -3.261869      3.812218
  H      -9.383103     -7.139825     14.028761
  H      -8.916155     -5.435006     13.724896
  H     -10.565100     -5.990391     13.352832
  H      -8.928332     -4.713363     11.523316
  H      -8.539959     -7.801343      9.481812
  H      -7.914411     -7.679142      7.061568
  H      -8.094030     -3.271303      5.147489
  H      -6.402208     -3.406388      5.573018
  H      -9.132820     -0.992149      4.723596
  H      -8.626775      1.356406      4.041972
  H      -4.987755     -1.417797      5.798011
  H      -8.345060     -3.494764      9.682006
  N      -4.286147      3.714679      2.157139
  H      -5.104640      4.320492      2.198637
  H      -4.105182      3.421071      1.197803
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799348073604
  N      -3.230453      4.068902      4.992400
  Mo     -3.798032      2.579335      3.732628
  N      -4.350689      1.106229      5.047405
  C      -3.322016      0.375779      5.800705
  C      -2.163256      1.288034      6.122921
  N      -1.713791      1.991542      4.899548
  C      -1.017093      3.262554      5.209044
  C      -2.023167      4.254636      5.761266
  C      -0.870742      1.138664      4.030934
  C      -1.104796      1.571413      2.585631
  N      -2.537292      1.631946      2.436047
  H      -1.636894      5.283700      5.664130
  H      -2.211364      4.085073      6.837551
  H      -0.596490      3.643054      4.268499
  H      -0.185532      3.086896      5.911921
  H      -0.637537      0.865286      1.883613
  H      -0.667589      2.562390      2.389277
  H      -1.183415      0.093565      4.156019
  H       0.187997      1.219733      4.330419
  H      -3.735885      0.007428      6.752537
  H      -2.979379     -0.507445      5.235472
  H      -2.485222      2.040818      6.853404
  H      -1.331946      0.711937      6.562837
  C     -10.374091      0.454578      7.345882
  C      -9.300605      1.481191      7.637974
  O      -9.500065      2.689936      7.497316
  N      -8.120989      0.944002      8.098908
  C      -6.977377      1.619776      8.541269
  C      -5.825455      0.855045      8.803541
  C      -4.659733      1.463720      9.256170
  C      -4.639556      2.839499      9.455420
  F      -3.468316      3.411740      9.830249
  C      -5.766016      3.632860      9.208131
  C      -5.732473      5.122469      9.368848
  O      -5.128180      5.669122     10.275856
  C      -6.453012      5.941284      8.278626
  C      -6.103607      5.404548      6.916910
  C      -7.082022      4.906794      6.042168
  C      -6.688961      4.185344      4.919028
  N      -5.399014      3.989900      4.632008
  C      -4.443331      4.522155      5.434678
  C      -4.753443      5.251795      6.585178
  C      -6.931681      3.004697      8.744328
  C       0.891260     -2.314390      7.013096
  C       0.106305     -2.406041      5.721902
  O      -1.044532     -1.977477      5.609674
  N       0.799368     -2.984900      4.684671
  C       0.377578     -3.157278      3.350460
  C       1.362923     -3.223839      2.350300
  C       1.008885     -3.409177      1.018504
  C      -0.337161     -3.500744      0.685602
  F      -0.657003     -3.698030     -0.619738
  C      -1.345191     -3.449372      1.653998
  C      -2.810823     -3.570635      1.353089
  O      -3.545658     -4.199378      2.097956
  C      -3.384357     -2.757159      0.186589
  C      -3.818122     -1.446276      0.797353
  C      -5.159111     -1.232226      1.151685
  C      -5.493431     -0.084624      1.866447
  N      -4.576233      0.810074      2.240839
  C      -3.280482      0.627303      1.881461
  C      -2.861807     -0.485642      1.136970
  C      -0.967843     -3.295496      2.997472
  C      -9.570552     -6.252845     13.386278
  C      -9.156427     -6.678642     11.993206
  O      -9.085420     -7.854350     11.647314
  N      -8.891855     -5.617833     11.144269
  C      -8.535817     -5.642082      9.788947
  C      -8.415167     -6.832436      9.041341
  C      -8.061381     -6.770009      7.697878
  C      -7.827694     -5.543504      7.091175
  F      -7.488465     -5.554307      5.776395
  C      -7.934745     -4.334297      7.799034
  C      -7.702051     -2.969725      7.246211
  O      -7.818637     -1.988782      7.984146
  C      -7.322900     -2.810392      5.780405
  C      -7.090602     -1.388448      5.357069
  C      -8.127605     -0.601501      4.844533
  C      -7.831040      0.703963      4.453570
  N      -6.614717      1.249409      4.527808
  C      -5.606475      0.506507      5.030705
  C      -5.819840     -0.824104      5.457201
  C      -8.293141     -4.421465      9.155973
  H      -9.982298     -0.563934      7.236982
  H     -11.090290      0.462990      8.181845
  H     -10.918589      0.751196      6.441461
  H      -8.035792     -0.076600      8.053514
  H      -5.852786     -0.224543      8.645721
  H      -3.759083      0.881169      9.453078
  H      -6.132528      6.983799      8.410751
  H      -7.540827      5.898907      8.443977
  H      -8.141423      5.009479      6.273225
  H      -7.413657      3.722941      4.250670
  H      -3.966383      5.601496      7.254011
  H      -7.823293      3.588107      8.535034
  H       1.609845     -1.482173      6.954446
  H       0.198249     -2.120756      7.837898
  H       1.457735     -3.233503      7.217480
  H       1.768020     -3.230955      4.872692
  H       2.417243     -3.131925      2.619448
  H       1.764312     -3.485265      0.236486
  H      -2.635364     -2.597435     -0.597007
  H      -4.244122     -3.300522     -0.224341
  H      -5.927304     -1.959230      0.891041
  H      -6.522340      0.115236      2.168016
  H      -1.813210     -0.630278      0.878107
  H      -1.744607     -3.274671      3.757326
  H      -9.434204     -7.098121     14.068249
  H      -8.996539     -5.388372     13.748205
  H     -10.636087     -5.976233     13.383473
  H      -8.971493     -4.690219     11.552712
  H      -8.599221     -7.788499      9.524174
  H      -7.965186     -7.680173      7.105457
  H      -8.115121     -3.277491      5.174042
  H      -6.424657     -3.422377      5.600260
  H      -9.140160     -0.993478      4.743994
  H      -8.619862      1.348741      4.052277
  H      -4.997275     -1.439596      5.819516
  H      -8.376607     -3.482683      9.707349
  N      -4.284249      3.682941      2.170827
  H      -5.108695      4.281139      2.211010
  H      -4.098029      3.391813      1.211697
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799484968459
  N      -3.227701      4.050783      5.007265
  Mo     -3.793760      2.563793      3.742930
  N      -4.346113      1.087261      5.052064
  C      -3.319156      0.357250      5.808129
  C      -2.160602      1.269046      6.132777
  N      -1.709936      1.974773      4.911438
  C      -1.013611      3.245310      5.223640
  C      -2.020283      4.237160      5.775675
  C      -0.866995      1.123998      4.041189
  C      -1.096009      1.563845      2.597139
  N      -2.528311      1.626867      2.444322
  H      -1.634180      5.266285      5.678231
  H      -2.208374      4.068017      6.852058
  H      -0.591522      3.626991      4.284301
  H      -0.183024      3.068666      5.927452
  H      -0.628136      0.859187      1.894092
  H      -0.656238      2.554650      2.405786
  H      -1.183712      0.079440      4.159910
  H       0.191293      1.200099      4.343803
  H      -3.735328     -0.010734      6.759141
  H      -2.976142     -0.526066      5.243337
  H      -2.482920      2.020532      6.864421
  H      -1.329571      0.692491      6.573067
  C     -10.378335      0.473710      7.298676
  C      -9.303805      1.492766      7.612528
  O      -9.501513      2.703437      7.486012
  N      -8.129113      0.949389      8.077959
  C      -6.987128      1.620558      8.532060
  C      -5.838822      0.852327      8.799205
  C      -4.674778      1.456590      9.262181
  C      -4.653061      2.831454      9.467302
  F      -3.483387      3.399848      9.852948
  C      -5.776270      3.627949      9.215809
  C      -5.740079      5.117014      9.379206
  O      -5.143937      5.661194     10.292921
  C      -6.451708      5.937873      8.284873
  C      -6.101405      5.395530      6.925719
  C      -7.079452      4.894257      6.052764
  C      -6.685984      4.166934      4.933369
  N      -5.396027      3.968844      4.648875
  C      -4.440403      4.504788      5.449098
  C      -4.750952      5.239894      6.596019
  C      -6.939977      3.004393      8.741448
  C       0.834370     -2.362850      7.002852
  C       0.063930     -2.442111      5.702304
  O      -1.092531     -2.029769      5.587236
  N       0.778109     -2.984487      4.659599
  C       0.373381     -3.132996      3.317071
  C       1.369796     -3.153512      2.326082
  C       1.033177     -3.315544      0.986758
  C      -0.307034     -3.429135      0.637687
  F      -0.608727     -3.602922     -0.675385
  C      -1.325783     -3.422207      1.596297
  C      -2.785826     -3.566065      1.277753
  O      -3.515018     -4.224243      2.002253
  C      -3.365302     -2.731483      0.129251
  C      -3.801029     -1.433047      0.765372
  C      -5.142359     -1.228024      1.124181
  C      -5.479754     -0.091292      1.855027
  N      -4.564981      0.800747      2.241329
  C      -3.269019      0.626124      1.878969
  C      -2.847406     -0.474787      1.118902
  C      -0.965143     -3.292292      2.946894
  C      -9.584236     -6.206726     13.427509
  C      -9.162320     -6.643400     12.040209
  O      -9.088220     -7.822025     11.705092
  N      -8.895387     -5.589850     11.183071
  C      -8.535354     -5.625694      9.829057
  C      -8.408197     -6.822628      9.093163
  C      -8.050701     -6.771694      7.750175
  C      -7.819448     -5.550166      7.132552
  F      -7.476385     -5.571885      5.818899
  C      -7.932682     -4.334813      7.828696
  C      -7.702445     -2.974852      7.263923
  O      -7.824360     -1.987663      7.992546
  C      -7.316854     -2.827782      5.798471
  C      -7.084235     -1.409131      5.364111
  C      -8.119594     -0.627180      4.840885
  C      -7.822710      0.675691      4.441558
  N      -6.607638      1.223686      4.518525
  C      -5.601181      0.485650      5.032039
  C      -5.814615     -0.842441      5.466011
  C      -8.294952     -4.410313      9.185299
  H     -10.003331     -0.555270      7.243275
  H     -11.138250      0.527384      8.093142
  H     -10.869678      0.748826      6.357335
  H      -8.045124     -0.071161      8.026728
  H      -5.867862     -0.226464      8.636949
  H      -3.777246      0.870609      9.462684
  H      -6.125271      6.978652      8.416227
  H      -7.540236      5.902171      8.447350
  H      -8.138965      4.998729      6.282613
  H      -7.410337      3.701357      4.266773
  H      -3.964269      5.592491      7.263760
  H      -7.828868      3.590764      8.528430
  H       1.515253     -1.497734      6.979307
  H       0.127253     -2.227540      7.827405
  H       1.439556     -3.262332      7.181388
  H       1.748778     -3.218226      4.852633
  H       2.419047     -3.044610      2.608379
  H       1.797859     -3.356567      0.211135
  H      -2.619015     -2.554763     -0.653166
  H      -4.225011     -3.269237     -0.288850
  H      -5.908731     -1.953385      0.853766
  H      -6.509157      0.101349      2.159540
  H      -1.798951     -0.610306      0.854987
  H      -1.749285     -3.308353      3.699364
  H      -9.422903     -7.036987     14.122502
  H      -9.035755     -5.320238     13.775138
  H     -10.657694     -5.962621     13.422284
  H      -8.978438     -4.658781     11.582807
  H      -8.590309     -7.774729      9.584505
  H      -7.949605     -7.687112      7.166740
  H      -8.105974     -3.300795      5.192617
  H      -6.417207     -3.440298      5.627560
  H      -9.131284     -1.021129      4.738928
  H      -8.610250      1.316135      4.030912
  H      -4.993211     -1.453621      5.837822
  H      -8.383341     -3.466597      9.727370
  N      -4.288325      3.670907      2.186031
  H      -5.118023      4.261654      2.228067
  H      -4.099056      3.385238      1.225790
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799609859704
  N      -3.221322      4.032321      5.029355
  Mo     -3.785726      2.548905      3.759004
  N      -4.344798      1.070611      5.060968
  C      -3.322586      0.339709      5.822849
  C      -2.163935      1.249217      6.153180
  N      -1.706911      1.954693      4.934370
  C      -1.008781      3.223314      5.249830
  C      -2.014922      4.217207      5.799450
  C      -0.863748      1.102797      4.065950
  C      -1.083299      1.547908      2.622015
  N      -2.514950      1.616536      2.462649
  H      -1.626509      5.245480      5.701827
  H      -2.205095      4.049327      6.875682
  H      -0.582733      3.604703      4.312211
  H      -0.180901      3.044381      5.956282
  H      -0.614629      0.842526      1.920232
  H      -0.638378      2.537198      2.435114
  H      -1.187823      0.059821      4.178742
  H       0.193383      1.171813      4.374228
  H      -3.744078     -0.027730      6.771798
  H      -2.978489     -0.544252      5.259751
  H      -2.487854      2.000860      6.883969
  H      -1.335855      0.671268      6.597460
  C     -10.404395      0.493240      7.252354
  C      -9.336243      1.505507      7.607543
  O      -9.535618      2.718111      7.502216
  N      -8.165039      0.955911      8.073581
  C      -7.023082      1.621625      8.537255
  C      -5.879215      0.848053      8.808764
  C      -4.714532      1.446563      9.278376
  C      -4.687959      2.820986      9.485134
  F      -3.517945      3.384189      9.877991
  C      -5.806291      3.622585      9.228871
  C      -5.761935      5.111561      9.391574
  O      -5.172192      5.652065     10.311592
  C      -6.455338      5.937402      8.288927
  C      -6.099444      5.389586      6.933377
  C      -7.074910      4.887986      6.057673
  C      -6.678476      4.154241      4.943391
  N      -5.387945      3.950397      4.667027
  C      -4.434235      4.488296      5.468030
  C      -4.747662      5.229162      6.610491
  C      -6.971090      3.004978      8.749550
  C       0.833966     -2.387711      6.959708
  C       0.068733     -2.460518      5.655861
  O      -1.088441     -2.050801      5.539648
  N       0.789314     -2.989232      4.610660
  C       0.390077     -3.123746      3.264938
  C       1.389095     -3.113414      2.276577
  C       1.057984     -3.258424      0.933997
  C      -0.279529     -3.385791      0.579779
  F      -0.575462     -3.539738     -0.737071
  C      -1.300697     -3.410283      1.535471
  C      -2.758102     -3.564897      1.209876
  O      -3.480901     -4.250742      1.914771
  C      -3.343393     -2.709655      0.079694
  C      -3.780004     -1.422678      0.738925
  C      -5.122447     -1.224196      1.097373
  C      -5.463471     -0.097646      1.842227
  N      -4.551084      0.790014      2.243727
  C      -3.253860      0.621094      1.884067
  C      -2.828606     -0.468779      1.110237
  C      -0.945200     -3.296909      2.888925
  C      -9.589410     -6.153753     13.468363
  C      -9.159919     -6.601647     12.086987
  O      -9.078363     -7.783392     11.764660
  N      -8.896716     -5.555792     11.219414
  C      -8.535472     -5.603820      9.866030
  C      -8.399110     -6.807674      9.143208
  C      -8.040939     -6.768680      7.799976
  C      -7.817397     -5.552222      7.169557
  F      -7.474029     -5.585102      5.856238
  C      -7.939506     -4.330367      7.852635
  C      -7.716869     -2.974769      7.273969
  O      -7.855299     -1.980339      7.989512
  C      -7.319168     -2.840371      5.810601
  C      -7.084462     -1.424774      5.367955
  C      -8.116677     -0.645650      4.834848
  C      -7.817926      0.655451      4.431314
  N      -6.603556      1.204506      4.513209
  C      -5.600082      0.468857      5.035543
  C      -5.815604     -0.857174      5.474646
  C      -8.303026     -4.393742      9.209515
  H     -10.042527     -0.541858      7.235541
  H     -11.210160      0.575476      7.997045
  H     -10.835058      0.755860      6.277787
  H      -8.080982     -0.064067      8.012276
  H      -5.912414     -0.230588      8.644820
  H      -3.820934      0.855689      9.482625
  H      -6.119001      6.974806      8.422109
  H      -7.545458      5.913131      8.442434
  H      -8.135239      4.997254      6.281700
  H      -7.400758      3.687978      4.275150
  H      -3.962983      5.583441      7.279771
  H      -7.856509      3.595601      8.534316
  H       1.481457     -1.496978      6.959148
  H       0.121198     -2.298023      7.785773
  H       1.472063     -3.267884      7.118067
  H       1.760299     -3.220295      4.804924
  H       2.435882     -2.992624      2.563413
  H       1.824795     -3.274465      0.159528
  H      -2.599249     -2.517703     -0.701300
  H      -4.203664     -3.241110     -0.345008
  H      -5.887482     -1.946349      0.814763
  H      -6.494186      0.089270      2.146047
  H      -1.779355     -0.597131      0.846194
  H      -1.730693     -3.336589      3.639358
  H      -9.393378     -6.963966     14.178185
  H      -9.074690     -5.240233     13.796787
  H     -10.671821     -5.952975     13.464308
  H      -8.986494     -4.621120     11.608955
  H      -8.574833     -7.755731      9.644607
  H      -7.933341     -7.689625      7.226440
  H      -8.104492     -3.318000      5.203180
  H      -6.418324     -3.453697      5.650335
  H      -9.127431     -1.040831      4.728576
  H      -8.603204      1.293589      4.012719
  H      -4.996568     -1.465535      5.856174
  H      -8.398722     -3.444829      9.741164
  N      -4.281754      3.660735      2.205546
  H      -5.115048      4.246155      2.247057
  H      -4.088244      3.379360      1.244872
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799708136020
  N      -3.216152      4.017565      5.046312
  Mo     -3.778148      2.537094      3.770534
  N      -4.338638      1.055587      5.066604
  C      -3.317783      0.325028      5.831288
  C      -2.159720      1.234367      6.164533
  N      -1.700623      1.941304      4.947557
  C      -1.003278      3.209543      5.265449
  C      -2.009934      4.202289      5.816332
  C      -0.856725      1.091146      4.078320
  C      -1.071696      1.541607      2.635055
  N      -2.503220      1.612637      2.473151
  H      -1.621613      5.230737      5.719862
  H      -2.199942      4.033094      6.892413
  H      -0.577024      3.592501      4.328585
  H      -0.175562      3.030280      5.972049
  H      -0.602605      0.836989      1.932892
  H      -0.624670      2.530570      2.451553
  H      -1.184667      0.048783      4.184972
  H       0.199618      1.156013      4.390145
  H      -3.740898     -0.043529      6.779049
  H      -2.972087     -0.558678      5.268574
  H      -2.484694      1.985321      6.895589
  H      -1.332519      0.656020      6.610223
  C     -10.426065      0.518897      7.202042
  C      -9.360793      1.522076      7.590402
  O      -9.557523      2.736521      7.500259
  N      -8.195572      0.963847      8.060168
  C      -7.053138      1.621368      8.535115
  C      -5.915314      0.840300      8.810574
  C      -4.749469      1.430667      9.287519
  C      -4.716067      2.804314      9.498782
  F      -3.544832      3.359722      9.899883
  C      -5.828189      3.613102      9.238673
  C      -5.775164      5.101805      9.402463
  O      -5.192890      5.638197     10.329508
  C      -6.456209      5.932031      8.295139
  C      -6.097779      5.379359      6.942436
  C      -7.071641      4.875022      6.066471
  C      -6.672866      4.136648      4.955924
  N      -5.381886      3.930543      4.684279
  C      -4.429571      4.472165      5.484194
  C      -4.745253      5.217105      6.623295
  C      -6.994168      3.003817      8.751830
  C       0.791663     -2.440206      6.942384
  C       0.040791     -2.499417      5.629689
  O      -1.121108     -2.103952      5.509746
  N       0.777124     -3.001600      4.582373
  C       0.390435     -3.115134      3.231124
  C       1.395943     -3.067995      2.250424
  C       1.076140     -3.190413      0.902760
  C      -0.256922     -3.331279      0.536705
  F      -0.542045     -3.461103     -0.785118
  C      -1.283723     -3.392001      1.484490
  C      -2.736667     -3.559840      1.146965
  O      -3.452538     -4.275420      1.828658
  C      -3.327781     -2.685609      0.034641
  C      -3.764716     -1.409980      0.715681
  C      -5.106961     -1.218473      1.078758
  C      -5.449028     -0.102137      1.838752
  N      -4.537830      0.782578      2.249516
  C      -3.241068      0.620568      1.885958
  C      -2.814645     -0.459567      1.099388
  C      -0.939066     -3.301378      2.842225
  C      -9.579480     -6.102714     13.506181
  C      -9.143672     -6.561178     12.130299
  O      -9.051964     -7.745795     11.821309
  N      -8.887969     -5.522952     11.251514
  C      -8.525939     -5.582876      9.898775
  C      -8.377356     -6.793367      9.189654
  C      -8.018655     -6.766039      7.846222
  C      -7.805777     -5.554576      7.202581
  F      -7.461894     -5.598222      5.889697
  C      -7.940035     -4.326486      7.871946
  C      -7.728169     -2.975351      7.278945
  O      -7.889349     -1.974074      7.980101
  C      -7.315531     -2.852665      5.818632
  C      -7.079324     -1.439390      5.369400
  C      -8.108550     -0.663347      4.826540
  C      -7.808229      0.636310      4.419992
  N      -6.594596      1.186298      4.506810
  C      -5.593732      0.453206      5.037633
  C      -5.811300     -0.870783      5.481437
  C      -8.304809     -4.377990      9.228972
  H     -10.082915     -0.522442      7.226932
  H     -11.272249      0.634581      7.894841
  H     -10.793935      0.764234      6.197258
  H      -8.115572     -0.056149      7.992616
  H      -5.952805     -0.237492      8.642630
  H      -3.860334      0.833931      9.493994
  H      -6.112035      6.966747      8.429047
  H      -7.547225      5.916623      8.443441
  H      -8.132507      4.986062      6.287352
  H      -7.393571      3.667961      4.287684
  H      -3.961896      5.574445      7.292511
  H      -7.875198      3.600144      8.534470
  H       1.391359     -1.517493      6.981008
  H       0.069045     -2.416986      7.764667
  H       1.472988     -3.291623      7.074867
  H       1.748702     -3.225931      4.781389
  H       2.438671     -2.936554      2.547243
  H       1.847911     -3.178049      0.133151
  H      -2.586141     -2.478983     -0.745167
  H      -4.188492     -3.211319     -0.396102
  H      -5.871422     -1.938082      0.788127
  H      -6.479627      0.078452      2.146889
  H      -1.765291     -0.581560      0.832825
  H      -1.729069     -3.367544      3.586080
  H      -9.342529     -6.888715     14.230852
  H      -9.104058     -5.160618     13.811963
  H     -10.669967     -5.951971     13.507496
  H      -8.986550     -4.584861     11.630401
  H      -8.544168     -7.737393      9.701605
  H      -7.902288     -7.692300      7.283042
  H      -8.095654     -3.335294      5.208198
  H      -6.412798     -3.465778      5.669815
  H      -9.118145     -1.060048      4.715731
  H      -8.591403      1.272688      3.994725
  H      -4.995167     -1.476921      5.872168
  H      -8.410200     -3.424149      9.749823
  N      -4.279480      3.654114      2.222453
  H      -5.116820      4.233578      2.264835
  H      -4.082214      3.377957      1.260972
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799785981113
  N      -3.210659      4.004442      5.063512
  Mo     -3.766149      2.525384      3.782887
  N      -4.333008      1.042406      5.074509
  C      -3.316005      0.313231      5.845958
  C      -2.158728      1.222158      6.183514
  N      -1.694054      1.928873      4.968704
  C      -0.998377      3.197205      5.289620
  C      -2.007122      4.189599      5.837448
  C      -0.846242      1.079325      4.102537
  C      -1.051877      1.534722      2.659319
  N      -2.482358      1.607420      2.489305
  H      -1.618480      5.218093      5.742504
  H      -2.200565      4.020251      6.912899
  H      -0.569136      3.580502      4.354287
  H      -0.172902      3.018398      5.998989
  H      -0.578681      0.832650      1.957478
  H      -0.603454      2.524191      2.481866
  H      -1.177059      0.037249      4.203745
  H       0.208136      1.141294      4.421569
  H      -3.743404     -0.054069      6.792236
  H      -2.968372     -0.571557      5.286297
  H      -2.486324      1.973632      6.912879
  H      -1.333587      0.643649      6.633017
  C     -10.446681      0.519672      7.181782
  C      -9.387006      1.523586      7.583332
  O      -9.589086      2.737971      7.503992
  N      -8.222447      0.965474      8.054173
  C      -7.081852      1.621554      8.535239
  C      -5.945915      0.838961      8.813689
  C      -4.780707      1.427704      9.293593
  C      -4.746036      2.801270      9.505237
  F      -3.575390      3.354876      9.910411
  C      -5.856273      3.611529      9.242309
  C      -5.801766      5.100367      9.405793
  O      -5.219828      5.636276     10.333165
  C      -6.467540      5.931081      8.289327
  C      -6.102131      5.371568      6.941318
  C      -7.071366      4.864416      6.061753
  C      -6.666580      4.121081      4.956672
  N      -5.374153      3.913153      4.693741
  C      -4.426178      4.458072      5.495967
  C      -4.747991      5.206928      6.630751
  C      -7.021812      3.003879      8.752637
  C       0.730010     -2.497349      6.924421
  C      -0.001600     -2.542053      5.600559
  O      -1.160266     -2.140615      5.468464
  N       0.749430     -3.030637      4.557232
  C       0.381573     -3.121917      3.198768
  C       1.399344     -3.050223      2.232327
  C       1.097912     -3.148888      0.878413
  C      -0.229544     -3.290596      0.492604
  F      -0.498357     -3.395698     -0.834776
  C      -1.267595     -3.376822      1.425701
  C      -2.714593     -3.549069      1.065628
  O      -3.432463     -4.287083      1.720504
  C      -3.299841     -2.648088     -0.028122
  C      -3.737810     -1.386212      0.677511
  C      -5.081802     -1.198291      1.036199
  C      -5.426466     -0.094188      1.812964
  N      -4.516205      0.781715      2.244054
  C      -3.217647      0.622586      1.886514
  C      -2.788452     -0.445083      1.084693
  C      -0.941427     -3.309788      2.789295
  C      -9.545017     -6.060459     13.549208
  C      -9.112175     -6.526064     12.174874
  O      -9.012880     -7.712567     11.875497
  N      -8.869823     -5.493535     11.285823
  C      -8.514547     -5.562390      9.931678
  C      -8.358464     -6.777785      9.232732
  C      -8.005889     -6.759330      7.887481
  C      -7.805615     -5.551807      7.232555
  F      -7.467468     -5.603556      5.918444
  C      -7.948255     -4.319086      7.891477
  C      -7.749659     -2.971653      7.285749
  O      -7.928797     -1.965335      7.975091
  C      -7.319804     -2.858490      5.829381
  C      -7.079415     -1.447318      5.375059
  C      -8.104823     -0.672014      4.824202
  C      -7.800306      0.625268      4.413475
  N      -6.585984      1.173247      4.502804
  C      -5.588537      0.440884      5.041117
  C      -5.810628     -0.880494      5.490307
  C      -8.307411     -4.361524      9.250273
  H     -10.110990     -0.522936      7.238960
  H     -11.317106      0.655418      7.839211
  H     -10.773804      0.744564      6.157968
  H      -8.143025     -0.054395      7.985437
  H      -5.983033     -0.238515      8.644830
  H      -3.892352      0.830512      9.502121
  H      -6.117575      6.963942      8.422132
  H      -7.559733      5.923518      8.429319
  H      -8.133350      4.977497      6.275813
  H      -7.383482      3.650060      4.285983
  H      -3.968247      5.567167      7.302585
  H      -7.902205      3.600830      8.534524
  H       1.293778     -1.554376      6.998107
  H      -0.003622     -2.523218      7.737057
  H       1.439924     -3.326940      7.042756
  H       1.717988     -3.258472      4.766589
  H       2.437190     -2.918358      2.545414
  H       1.879073     -3.117189      0.118923
  H      -2.553681     -2.425667     -0.799419
  H      -4.159450     -3.162262     -0.474589
  H      -5.846293     -1.910401      0.727712
  H      -6.458646      0.083839      2.117031
  H      -1.737576     -0.563780      0.822665
  H      -1.741077     -3.393099      3.520759
  H      -9.265179     -6.823007     14.283795
  H      -9.105652     -5.094107     13.831913
  H     -10.640826     -5.956817     13.564624
  H      -8.974586     -4.553020     11.656816
  H      -8.514390     -7.718591      9.753927
  H      -7.884300     -7.689492      7.331930
  H      -8.095092     -3.343782      5.214662
  H      -6.416594     -3.472978      5.691514
  H      -9.114485     -1.067854      4.710583
  H      -8.580485      1.261520      3.982533
  H      -4.998356     -1.486323      5.889368
  H      -8.419199     -3.404101      9.763095
  N      -4.265193      3.644839      2.236190
  H      -5.105500      4.220250      2.275449
  H      -4.060778      3.372257      1.275170
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799861555191
  N      -3.208552      3.988657      5.081056
  Mo     -3.760501      2.510792      3.796846
  N      -4.331005      1.026395      5.085166
  C      -3.317130      0.298699      5.862076
  C      -2.160454      1.207505      6.202361
  N      -1.691536      1.913599      4.988908
  C      -0.996954      3.181923      5.312234
  C      -2.007004      4.174062      5.857901
  C      -0.841124      1.064932      4.124240
  C      -1.040194      1.525324      2.681343
  N      -2.470090      1.598334      2.505767
  H      -1.618121      5.202600      5.764210
  H      -2.203120      4.004388      6.932848
  H      -0.565701      3.565825      4.378096
  H      -0.172943      3.003379      6.023423
  H      -0.563686      0.825924      1.979064
  H      -0.591191      2.515480      2.509160
  H      -1.174034      0.022749      4.220335
  H       0.211871      1.124637      4.448208
  H      -3.748083     -0.066837      6.807559
  H      -2.967499     -0.587429      5.305823
  H      -2.489800      1.959622      6.930274
  H      -1.337233      0.628725      6.655104
  C     -10.472586      0.545585      7.150158
  C      -9.410618      1.543391      7.561549
  O      -9.603627      2.759190      7.479763
  N      -8.251015      0.977146      8.034918
  C      -7.109453      1.624497      8.524687
  C      -5.979300      0.834664      8.806760
  C      -4.813988      1.415526      9.295828
  C      -4.773134      2.788389      9.513200
  F      -3.602101      3.334514      9.927697
  C      -5.877355      3.605397      9.246278
  C      -5.816340      5.093862      9.411336
  O      -5.240703      5.627050     10.344197
  C      -6.473621      5.926986      8.291438
  C      -6.105077      5.363646      6.946007
  C      -7.071973      4.854361      6.064881
  C      -6.664089      4.106191      4.964181
  N      -5.370996      3.894963      4.707123
  C      -4.425004      4.442776      5.509821
  C      -4.750120      5.195997      6.640787
  C      -7.043201      3.005483      8.747669
  C       0.711877     -2.542043      6.890488
  C      -0.006283     -2.573937      5.559006
  O      -1.166081     -2.177102      5.421867
  N       0.756564     -3.042677      4.515443
  C       0.398551     -3.114632      3.153112
  C       1.420410     -3.012003      2.193745
  C       1.127100     -3.087791      0.836464
  C      -0.196742     -3.238024      0.441104
  F      -0.459070     -3.317530     -0.889291
  C      -1.237862     -3.356525      1.366868
  C      -2.680815     -3.540727      0.995870
  O      -3.389491     -4.309115      1.624985
  C      -3.273461     -2.620645     -0.077389
  C      -3.716043     -1.374824      0.653347
  C      -5.059789     -1.199637      1.019542
  C      -5.407552     -0.109337      1.814554
  N      -4.500292      0.764716      2.255868
  C      -3.202055      0.617423      1.892358
  C      -2.770183     -0.435930      1.073520
  C      -0.919589     -3.312246      2.733174
  C      -9.530975     -6.019173     13.593647
  C      -9.104248     -6.492004     12.219928
  O      -9.000552     -7.680357     11.929182
  N      -8.870421     -5.465174     11.322089
  C      -8.519616     -5.542965      9.967239
  C      -8.359859     -6.763105      9.277446
  C      -8.011131     -6.753670      7.931077
  C      -7.817476     -5.550406      7.266487
  F      -7.483809     -5.610682      5.951564
  C      -7.964181     -4.313112      7.915981
  C      -7.772392     -2.969878      7.298957
  O      -7.973034     -1.958316      7.974793
  C      -7.325194     -2.867005      5.846933
  C      -7.081192     -1.458841      5.385166
  C      -8.102719     -0.686162      4.823653
  C      -7.794086      0.607694      4.405316
  N      -6.579560      1.154615      4.497436
  C      -5.585961      0.425018      5.046761
  C      -5.812224     -0.893198      5.503134
  C      -8.320406     -4.346406      9.275839
  H     -10.155121     -0.499882      7.246272
  H     -11.364262      0.712207      7.770263
  H     -10.757043      0.746177      6.108262
  H      -8.179630     -0.043271      7.966467
  H      -6.019562     -0.242091      8.633493
  H      -3.929339      0.814035      9.507439
  H      -6.119157      6.958348      8.423997
  H      -7.566339      5.924896      8.427457
  H      -8.134677      4.968869      6.274898
  H      -7.379194      3.633151      4.293000
  H      -3.972245      5.557989      7.313908
  H      -7.919668      3.607387      8.527254
  H       1.227130     -1.575150      7.001337
  H      -0.026693     -2.629197      7.694617
  H       1.459852     -3.339896      6.989688
  H       1.725318     -3.266037      4.728545
  H       2.454950     -2.873640      2.514885
  H       1.911301     -3.031407      0.081519
  H      -2.529682     -2.378973     -0.845463
  H      -4.131074     -3.130249     -0.532800
  H      -5.821910     -1.910402      0.702089
  H      -6.439584      0.058761      2.125164
  H      -1.719469     -0.545408      0.806723
  H      -1.722383     -3.419120      3.458134
  H      -9.208154     -6.756933     14.336160
  H      -9.127435     -5.031004     13.852963
  H     -10.629758     -5.961676     13.626581
  H      -8.977960     -4.522320     11.686163
  H      -8.510132     -7.700488      9.806453
  H      -7.887626     -7.687598      7.382268
  H      -8.094176     -3.356879      5.227668
  H      -6.420686     -3.482091      5.722760
  H      -9.112123     -1.081589      4.707439
  H      -8.570942      1.242085      3.965622
  H      -5.003623     -1.497927      5.911347
  H      -8.435802     -3.385581      9.781494
  N      -4.257282      3.633582      2.252132
  H      -5.099473      4.206214      2.288383
  H      -4.046472      3.364612      1.291470
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799921907117
  N      -3.202912      3.980074      5.096818
  Mo     -3.750537      2.503151      3.808863
  N      -4.325858      1.017491      5.093610
  C      -3.315520      0.291220      5.876195
  C      -2.159512      1.200095      6.219268
  N      -1.685735      1.905545      5.007505
  C      -0.992069      3.173822      5.333611
  C      -2.003514      4.166024      5.876717
  C      -0.832613      1.057106      4.145227
  C      -1.025171      1.519931      2.702186
  N      -2.454282      1.594421      2.520959
  H      -1.614299      5.194503      5.783778
  H      -2.202458      3.996671      6.951184
  H      -0.558506      3.558333      4.400848
  H      -0.169725      2.995195      6.046716
  H      -0.546241      0.821404      2.000647
  H      -0.574140      2.509871      2.533813
  H      -1.166686      0.014993      4.237732
  H       0.219089      1.115714      4.473636
  H      -3.750401     -0.071417      6.821133
  H      -2.964199     -0.596334      5.323490
  H      -2.490636      1.952772      6.945690
  H      -1.338152      0.621417      6.675835
  C     -10.502489      0.573029      7.115794
  C      -9.439875      1.564167      7.542589
  O      -9.624824      2.781427      7.465161
  N      -8.286097      0.989464      8.020211
  C      -7.143754      1.628355      8.518372
  C      -6.019238      0.831549      8.804144
  C      -4.853191      1.405057      9.299862
  C      -4.805535      2.777481      9.518905
  F      -3.632969      3.316624      9.937805
  C      -5.903886      3.601056      9.248653
  C      -5.834264      5.089284      9.413384
  O      -5.262230      5.619358     10.350169
  C      -6.480526      5.926519      8.289611
  C      -6.106833      5.360372      6.946795
  C      -7.070173      4.849033      6.062660
  C      -6.657958      4.096256      4.966798
  N      -5.363906      3.882420      4.717230
  C      -4.420852      4.433868      5.521264
  C      -4.750567      5.191145      6.648153
  C      -7.071297      3.008303      8.744918
  C       0.651439     -2.595778      6.879302
  C      -0.044001     -2.609703      5.535677
  O      -1.199316     -2.204662      5.385064
  N       0.729955     -3.075670      4.499407
  C       0.388416     -3.129732      3.131753
  C       1.420220     -3.010244      2.185327
  C       1.141775     -3.067056      0.823928
  C      -0.177388     -3.214603      0.412360
  F      -0.425906     -3.273671     -0.921768
  C      -1.228094     -3.349617      1.324940
  C      -2.666712     -3.532180      0.934637
  O      -3.376604     -4.321541      1.535588
  C      -3.252773     -2.588887     -0.121902
  C      -3.696484     -1.355050      0.628193
  C      -5.040128     -1.186832      0.998029
  C      -5.388902     -0.107718      1.807871
  N      -4.482767      0.761347      2.260810
  C      -3.184354      0.620126      1.895458
  C      -2.751765     -0.420488      1.061030
  C      -0.924545     -3.325592      2.695106
  C      -9.468374     -5.991197     13.630108
  C      -9.050518     -6.467441     12.254948
  O      -8.935269     -7.656692     11.972088
  N      -8.839676     -5.444709     11.346878
  C      -8.499558     -5.528590      9.989610
  C      -8.330830     -6.751861      9.307601
  C      -7.992622     -6.748461      7.958487
  C      -7.816939     -5.547975      7.284031
  F      -7.493311     -5.613951      5.966867
  C      -7.973426     -4.307646      7.925479
  C      -7.799963     -2.967173      7.297570
  O      -8.032522     -1.953283      7.959434
  C      -7.330146     -2.869740      5.852217
  C      -7.081294     -1.463405      5.387320
  C      -8.098674     -0.691266      4.817583
  C      -7.785181      0.599977      4.394681
  N      -6.570248      1.145276      4.491216
  C      -5.580700      0.416740      5.049604
  C      -5.811895     -0.899562      5.509897
  C      -8.320321     -4.334891      9.287847
  H     -10.199497     -0.474164      7.237838
  H     -11.411298      0.759805      7.703734
  H     -10.750263      0.757713      6.061323
  H      -8.221914     -0.031398      7.952197
  H      -6.063798     -0.244579      8.628190
  H      -3.972506      0.798754      9.514862
  H      -6.120185      6.955578      8.424026
  H      -7.573957      5.931379      8.419409
  H      -8.133723      4.964824      6.267427
  H      -7.370244      3.620707      4.294305
  H      -3.975426      5.555019      7.323432
  H      -7.943682      3.615127      8.521325
  H       1.116748     -1.609574      7.032776
  H      -0.095485     -2.743635      7.667024
  H       1.434005     -3.361014      6.965948
  H       1.694626     -3.306253      4.722761
  H       2.450862     -2.874081      2.519650
  H       1.933810     -2.997661      0.078299
  H      -2.504284     -2.334216     -0.881086
  H      -4.108654     -3.088274     -0.591745
  H      -5.801691     -1.894210      0.671752
  H      -6.420816      0.054948      2.121475
  H      -1.701248     -0.524087      0.791205
  H      -1.734780     -3.446424      3.409648
  H      -9.085474     -6.694578     14.377782
  H      -9.117187     -4.976728     13.861773
  H     -10.567401     -5.998662     13.690507
  H      -8.956406     -4.500554     11.704502
  H      -8.466430     -7.686916      9.844592
  H      -7.863556     -7.684936      7.415342
  H      -8.090982     -3.362298      5.224832
  H      -6.424013     -3.484968      5.742742
  H      -9.108205     -1.085607      4.697889
  H      -8.558230      1.233580      3.947197
  H      -5.006753     -1.504696      5.924490
  H      -8.443993     -3.371795      9.787239
  N      -4.242602      3.629234      2.265059
  H      -5.086591      4.199520      2.296520
  H      -4.023187      3.364442      1.305136
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.799982573099
  N      -3.198663      3.961680      5.118286
  Mo     -3.740171      2.485688      3.826035
  N      -4.321281      0.998841      5.107621
  C      -3.315763      0.273380      5.896630
  C      -2.160760      1.182313      6.243487
  N      -1.681338      1.887854      5.034138
  C      -0.989025      3.155873      5.364716
  C      -2.002953      4.147875      5.903770
  C      -0.824386      1.040062      4.175152
  C      -1.008007      1.506155      2.731987
  N      -2.435875      1.582347      2.542712
  H      -1.613427      5.176406      5.812769
  H      -2.206924      3.978454      6.977278
  H      -0.551300      3.541418      4.434351
  H      -0.169777      2.976308      6.081102
  H      -0.525847      0.808666      2.031544
  H      -0.554203      2.495823      2.569042
  H      -1.159291     -0.002104      4.264080
  H       0.225645      1.097787      4.509219
  H      -3.755993     -0.085358      6.840695
  H      -2.962467     -0.616015      5.348061
  H      -2.494106      1.935075      6.968774
  H      -1.341278      0.603682      6.703757
  C     -10.527786      0.585615      7.081406
  C      -9.464919      1.572443      7.517745
  O      -9.640182      2.790571      7.434834
  N      -8.318389      0.991708      8.006583
  C      -7.176989      1.624887      8.513823
  C      -6.057545      0.823395      8.806219
  C      -4.892643      1.391839      9.310210
  C      -4.840769      2.764024      9.530303
  F      -3.668603      3.298167      9.956399
  C      -5.933948      3.592227      9.253540
  C      -5.858886      5.080146      9.417642
  O      -5.288564      5.608688     10.356279
  C      -6.493075      5.919213      8.288201
  C      -6.111877      5.349007      6.949161
  C      -7.070398      4.836996      6.060248
  C      -6.652696      4.080003      4.969477
  N      -5.357555      3.863088      4.728564
  C      -4.418454      4.416282      5.536264
  C      -4.753967      5.176792      6.659327
  C      -7.100520      3.004323      8.742019
  C       0.632633     -2.638456      6.835200
  C      -0.048047     -2.637245      5.484179
  O      -1.204183     -2.235763      5.328940
  N       0.736056     -3.087331      4.448814
  C       0.403686     -3.121427      3.077961
  C       1.438929     -2.975021      2.139521
  C       1.168014     -3.011633      0.775799
  C      -0.147529     -3.165275      0.355160
  F      -0.389585     -3.202383     -0.981034
  C      -1.201314     -3.326565      1.259875
  C      -2.636064     -3.515733      0.857259
  O      -3.340288     -4.326780      1.435273
  C      -3.225034     -2.551766     -0.178243
  C      -3.671519     -1.335305      0.597749
  C      -5.014991     -1.178369      0.973041
  C      -5.366368     -0.113539      1.800686
  N      -4.462306      0.749836      2.268219
  C      -3.162987      0.616700      1.901685
  C      -2.728670     -0.406495      1.047251
  C      -0.904995     -3.323616      2.631632
  C      -9.445785     -5.936279     13.681127
  C      -9.037466     -6.422099     12.306585
  O      -8.916142     -7.613440     12.035163
  N      -8.840621     -5.407395     11.386576
  C      -8.506171     -5.502967     10.028631
  C      -8.334777     -6.731910      9.357668
  C      -8.002275     -6.739892      8.007114
  C      -7.833980     -5.545109      7.320764
  F      -7.516489     -5.622206      6.002671
  C      -7.993899     -4.299437      7.950884
  C      -7.828959     -2.964381      7.309689
  O      -8.084467     -1.946128      7.956145
  C      -7.337753     -2.878136      5.870712
  C      -7.082136     -1.476133      5.396645
  C      -8.094320     -0.706199      4.814464
  C      -7.775030      0.580937      4.383367
  N      -6.559984      1.124935      4.485124
  C      -5.575700      0.399034      5.056560
  C      -5.812399     -0.914148      5.523313
  C      -8.335995     -4.315252      9.314590
  H     -10.238160     -0.462160      7.228251
  H     -11.448021      0.791283      7.644638
  H     -10.748733      0.754339      6.018293
  H      -8.261063     -0.029918      7.943002
  H      -6.104925     -0.252279      8.628539
  H      -4.015471      0.782389      9.530784
  H      -6.128339      6.946577      8.423774
  H      -7.587337      5.929942      8.410133
  H      -8.135020      4.955003      6.257898
  H      -7.361622      3.603224      4.294258
  H      -3.982335      5.541221      7.338313
  H      -7.968642      3.614716      8.511620
  H       1.035067     -1.632644      7.032243
  H      -0.112884     -2.858863      7.607539
  H       1.457754     -3.359274      6.904296
  H       1.700415     -3.315555      4.675633
  H       2.466384     -2.834000      2.481533
  H       1.963152     -2.921423      0.035726
  H      -2.476166     -2.278786     -0.930742
  H      -4.078665     -3.043624     -0.660041
  H      -5.774900     -1.882066      0.635134
  H      -6.398621      0.042231      2.116571
  H      -1.678564     -0.501442      0.772552
  H      -1.717259     -3.466798      3.339845
  H      -9.010554     -6.603426     14.433755
  H      -9.141951     -4.900904     13.884699
  H     -10.541021     -6.000203     13.768699
  H      -8.961573     -4.460444     11.735106
  H      -8.464378     -7.662338      9.904088
  H      -7.872331     -7.680899      7.472084
  H      -8.090327     -3.375176      5.236813
  H      -6.430685     -3.494910      5.779307
  H      -9.104099     -1.098954      4.691746
  H      -8.543352      1.212119      3.924476
  H      -5.011002     -1.518226      5.946622
  H      -8.463330     -3.348070      9.805150
  N      -4.223462      3.614834      2.281670
  H      -5.068909      4.183338      2.306460
  H      -3.993560      3.354608      1.322916
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800048040415
  N      -3.193734      3.948647      5.134152
  Mo     -3.729334      2.470655      3.841060
  N      -4.314976      0.985383      5.123720
  C      -3.313275      0.261838      5.918941
  C      -2.159389      1.172206      6.266711
  N      -1.676104      1.876085      5.057878
  C      -0.985153      3.144547      5.390245
  C      -2.001544      4.136806      5.924415
  C      -0.815720      1.027372      4.203373
  C      -0.991929      1.492069      2.758870
  N      -2.418661      1.569539      2.563447
  H      -1.612194      5.165399      5.833382
  H      -2.209856      3.968977      6.997326
  H      -0.544005      3.529680      4.461323
  H      -0.168545      2.965005      6.109568
  H      -0.508463      0.792211      2.061642
  H      -0.534587      2.480407      2.597230
  H      -1.150853     -0.014635      4.292156
  H       0.233032      1.085831      4.541528
  H      -3.757619     -0.091133      6.863356
  H      -2.958450     -0.630162      5.375414
  H      -2.494724      1.925975      6.990041
  H      -1.340606      0.595408      6.730930
  C     -10.546417      0.590756      7.060783
  C      -9.485598      1.577011      7.502844
  O      -9.656855      2.795229      7.416404
  N      -8.344006      0.994628      8.002664
  C      -7.203075      1.626332      8.513255
  C      -6.085600      0.823240      8.808746
  C      -4.920683      1.389955      9.314669
  C      -4.866747      2.762181      9.533153
  F      -3.693948      3.294360      9.959814
  C      -5.957725      3.592309      9.253321
  C      -5.877896      5.080205      9.413139
  O      -5.310121      5.609494     10.352931
  C      -6.504899      5.918839      8.279252
  C      -6.116062      5.344999      6.943903
  C      -7.069637      4.830987      6.050937
  C      -6.646461      4.068865      4.965895
  N      -5.350328      3.849091      4.733780
  C      -4.415288      4.404944      5.544693
  C      -4.756487      5.169971      6.662950
  C      -7.124608      3.005951      8.740542
  C       0.603872     -2.670871      6.797882
  C      -0.061778     -2.663600      5.439754
  O      -1.219039     -2.267654      5.277653
  N       0.734334     -3.098386      4.407276
  C       0.411490     -3.118348      3.033535
  C       1.450319     -2.950436      2.103217
  C       1.186861     -2.972684      0.737547
  C      -0.125082     -3.132047      0.308211
  F      -0.359915     -3.153688     -1.029750
  C      -1.182317     -3.313267      1.205219
  C      -2.614028     -3.503911      0.791650
  O      -3.315857     -4.330260      1.350292
  C      -3.202633     -2.520604     -0.225366
  C      -3.650022     -1.319584      0.573747
  C      -4.993024     -1.172485      0.954265
  C      -5.346010     -0.121208      1.798553
  N      -4.443456      0.736626      2.278721
  C      -3.143494      0.611078      1.909953
  C      -2.708164     -0.396445      1.037847
  C      -0.893052     -3.326564      2.578012
  C      -9.429169     -5.903833     13.718291
  C      -9.026433     -6.394245     12.343861
  O      -8.896843     -7.586564     12.080530
  N      -8.843675     -5.384875     11.415351
  C      -8.511455     -5.487741     10.057362
  C      -8.336637     -6.720025      9.393624
  C      -8.007439     -6.734885      8.042271
  C      -7.845305     -5.543601      7.348309
  F      -7.532033     -5.627314      6.029576
  C      -8.009387     -4.294872      7.971063
  C      -7.853165     -2.963020      7.321206
  O      -8.128879     -1.943253      7.956690
  C      -7.343325     -2.882883      5.888526
  C      -7.081364     -1.483910      5.409187
  C      -8.089347     -0.714490      4.818671
  C      -7.765266      0.569912      4.383112
  N      -6.549773      1.112122      4.488494
  C      -5.569408      0.386903      5.067824
  C      -5.811044     -0.924067      5.539000
  C      -8.348595     -4.303791      9.335477
  H     -10.260924     -0.456657      7.217593
  H     -11.470821      0.802525      7.615158
  H     -10.758255      0.753499      5.995065
  H      -8.289452     -0.027420      7.943237
  H      -6.134943     -0.252355      8.631252
  H      -4.044894      0.779339      9.537671
  H      -6.138358      6.945421      8.415777
  H      -7.599831      5.932247      8.394228
  H      -8.135299      4.950955      6.241423
  H      -7.351990      3.589800      4.288672
  H      -3.988372      5.535447      7.345327
  H      -7.990371      3.617959      8.505998
  H       0.925932     -1.646101      7.039152
  H      -0.132394     -2.974378      7.551237
  H       1.478765     -3.331399      6.853107
  H       1.698804     -3.320951      4.638787
  H       2.474542     -2.803858      2.452487
  H       1.985343     -2.866078      0.003289
  H      -2.452119     -2.232836     -0.970769
  H      -4.054660     -3.003818     -0.718566
  H      -5.751674     -1.872730      0.606520
  H      -6.378430      0.028699      2.116674
  H      -1.658919     -0.482757      0.757078
  H      -1.707277     -3.486527      3.280378
  H      -8.939511     -6.530927     14.472402
  H      -9.180735     -4.849563     13.897594
  H     -10.516092     -6.030690     13.833843
  H      -8.971055     -4.436446     11.757270
  H      -8.461440     -7.647562      9.946065
  H      -7.875901     -7.678577      7.512392
  H      -8.088497     -3.382341      5.247735
  H      -6.435562     -3.500786      5.812052
  H      -9.099565     -1.105220      4.693439
  H      -8.529787      1.199879      3.916280
  H      -5.011996     -1.528139      5.966731
  H      -8.480467     -3.334265      9.820226
  N      -4.202428      3.600229      2.293420
  H      -5.049122      4.167222      2.309938
  H      -3.961931      3.343167      1.336403
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800106895483
  N      -3.190993      3.944001      5.143962
  Mo     -3.720473      2.465711      3.848578
  N      -4.303839      0.977417      5.130901
  C      -3.302279      0.255620      5.927148
  C      -2.150985      1.169393      6.275631
  N      -1.669179      1.876019      5.067780
  C      -0.981305      3.145473      5.403295
  C      -2.001176      4.134521      5.937184
  C      -0.805911      1.029928      4.213854
  C      -0.979501      1.494741      2.769196
  N      -2.405736      1.571146      2.572238
  H      -1.614522      5.164279      5.847882
  H      -2.211236      3.965107      7.009502
  H      -0.539279      3.533150      4.475804
  H      -0.165692      2.965384      6.123506
  H      -0.496501      0.793120      2.073437
  H      -0.520266      2.482391      2.608214
  H      -1.139478     -0.012534      4.301739
  H       0.242465      1.090465      4.553124
  H      -3.747289     -0.095639      6.871959
  H      -2.945809     -0.636350      5.384445
  H      -2.488729      1.921249      6.999911
  H      -1.329772      0.595875      6.740086
  C     -10.550323      0.585364      7.040161
  C      -9.492355      1.572606      7.485342
  O      -9.660491      2.790428      7.390849
  N      -8.356671      0.991055      8.000783
  C      -7.217657      1.624244      8.514290
  C      -6.101684      0.821707      8.815662
  C      -4.937766      1.388939      9.323185
  C      -4.883728      2.761427      9.538351
  F      -3.711809      3.293281      9.967982
  C      -5.973748      3.591482      9.254132
  C      -5.893031      5.079090      9.411723
  O      -5.321307      5.609480     10.348563
  C      -6.516198      5.915856      8.274758
  C      -6.121126      5.339356      6.942184
  C      -7.070713      4.824497      6.045831
  C      -6.642980      4.061671      4.962887
  N      -5.345941      3.842905      4.735378
  C      -4.414306      4.399241      5.550228
  C      -4.760251      5.163728      6.667318
  C      -7.139173      3.004453      8.739039
  C       0.551085     -2.708955      6.780715
  C      -0.097431     -2.693312      5.414961
  O      -1.256551     -2.305421      5.246197
  N       0.710983     -3.113791      4.386215
  C       0.399132     -3.124052      3.009369
  C       1.444463     -2.945723      2.088819
  C       1.191029     -2.957374      0.720899
  C      -0.117224     -3.115731      0.280637
  F      -0.341966     -3.126928     -1.059358
  C      -1.180895     -3.305905      1.168212
  C      -2.610051     -3.487138      0.741795
  O      -3.317529     -4.320878      1.281830
  C      -3.187341     -2.486777     -0.265381
  C      -3.633601     -1.295679      0.549121
  C      -4.976611     -1.154488      0.931408
  C      -5.330838     -0.114088      1.788504
  N      -4.429033      0.737867      2.279957
  C      -3.128454      0.617730      1.909707
  C      -2.691951     -0.377859      1.024815
  C      -0.901795     -3.331440      2.542477
  C      -9.435995     -5.878150     13.743351
  C      -9.025377     -6.371868     12.372581
  O      -8.879990     -7.564530     12.119078
  N      -8.852405     -5.367816     11.436821
  C      -8.510672     -5.477472     10.081683
  C      -8.328479     -6.712822      9.425919
  C      -7.992557     -6.734035      8.076253
  C      -7.831229     -5.546076      7.376265
  F      -7.512118     -5.635763      6.059294
  C      -8.002714     -4.294668      7.991184
  C      -7.851060     -2.965740      7.334176
  O      -8.141173     -1.944814      7.960999
  C      -7.328631     -2.891867      5.906053
  C      -7.066355     -1.495654      5.418804
  C      -8.074717     -0.729671      4.823926
  C      -7.752077      0.553718      4.384471
  N      -6.537688      1.098579      4.489927
  C      -5.556748      0.376405      5.072281
  C      -5.797018     -0.933546      5.547491
  C      -8.348319     -4.297107      9.353928
  H     -10.258379     -0.461947      7.184460
  H     -11.469051      0.786431      7.608753
  H     -10.777203      0.759753      5.979856
  H      -8.301765     -0.031273      7.944358
  H      -6.152528     -0.254055      8.640742
  H      -4.063235      0.778424      9.550223
  H      -6.150252      6.942582      8.411753
  H      -7.611594      5.929218      8.384467
  H      -8.137193      4.944650      6.231353
  H      -7.345848      3.581949      4.283316
  H      -3.994930      5.529380      7.352655
  H      -8.003428      3.616760      8.499915
  H       0.776793     -1.672353      7.073848
  H      -0.166425     -3.108625      7.507641
  H       1.478435     -3.294278      6.823364
  H       1.675106     -3.331055      4.623759
  H       2.465537     -2.798502      2.446825
  H       1.995122     -2.842673     -0.005952
  H      -2.429999     -2.192611     -1.001400
  H      -4.038439     -2.958583     -0.770947
  H      -5.734289     -1.851629      0.575470
  H      -6.363671      0.032437      2.106705
  H      -1.643388     -0.457883      0.739769
  H      -1.720501     -3.498252      3.237829
  H      -8.894760     -6.457467     14.500984
  H      -9.253274     -4.807164     13.900144
  H     -10.509596     -6.074785     13.880847
  H      -8.991340     -4.418254     11.770843
  H      -8.453058     -7.637617      9.983031
  H      -7.855748     -7.680170      7.552097
  H      -8.066759     -3.396822      5.261370
  H      -6.418563     -3.507989      5.842512
  H      -9.084585     -1.121512      4.699454
  H      -8.517109      1.180596      3.914305
  H      -4.996644     -1.534074      5.977697
  H      -8.487243     -3.325494      9.832487
  N      -4.186883      3.597924      2.300320
  H      -5.035349      4.162609      2.311351
  H      -3.937674      3.346609      1.343990
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800160340209
  N      -3.193106      3.956875      5.130867
  Mo     -3.722962      2.472506      3.843427
  N      -4.300172      0.988750      5.135389
  C      -3.294598      0.270290      5.929323
  C      -2.144039      1.187766      6.270339
  N      -1.668864      1.891238      5.057743
  C      -0.981681      3.163002      5.386474
  C      -2.001829      4.151679      5.920799
  C      -0.806968      1.042236      4.204945
  C      -0.985710      1.498559      2.758181
  N      -2.412614      1.573604      2.566982
  H      -1.617566      5.182002      5.827744
  H      -2.208529      3.984503      6.994111
  H      -0.543214      3.548120      4.456194
  H      -0.163695      2.985866      6.104681
  H      -0.506911      0.790946      2.065687
  H      -0.526117      2.484558      2.588661
  H      -1.139885     -0.000051      4.299352
  H       0.242464      1.105731      4.540304
  H      -3.734865     -0.078673      6.877174
  H      -2.939152     -0.622495      5.387484
  H      -2.481040      1.941138      6.993446
  H      -1.319023      0.618597      6.733173
  C     -10.531275      0.572770      7.063979
  C      -9.472526      1.564872      7.495234
  O      -9.644845      2.781592      7.394457
  N      -8.336508      0.989820      8.017042
  C      -7.197677      1.630286      8.522110
  C      -6.077486      0.833425      8.822609
  C      -4.913227      1.407335      9.321879
  C      -4.863760      2.780741      9.530821
  F      -3.691616      3.318330      9.952919
  C      -5.958183      3.605701      9.247588
  C      -5.881164      5.094021      9.399379
  O      -5.306919      5.629133     10.332101
  C      -6.515881      5.925236      8.265029
  C      -6.122145      5.349918      6.931494
  C      -7.072579      4.832189      6.037822
  C      -6.645539      4.069801      4.954134
  N      -5.348572      3.854430      4.723539
  C      -4.416414      4.412347      5.536913
  C      -4.761453      5.176998      6.654008
  C      -7.123265      3.011991      8.739713
  C       0.603074     -2.676984      6.781898
  C      -0.062624     -2.667648      5.424571
  O      -1.222461     -2.276580      5.269713
  N       0.730185     -3.098384      4.388044
  C       0.400766     -3.125094      3.015422
  C       1.437975     -2.968997      2.081754
  C       1.170365     -2.998077      0.716852
  C      -0.143147     -3.153515      0.292130
  F      -0.380961     -3.184971     -1.045313
  C      -1.199337     -3.322823      1.192718
  C      -2.633203     -3.499455      0.781181
  O      -3.343699     -4.318106      1.340080
  C      -3.210615     -2.507277     -0.234752
  C      -3.649926     -1.307107      0.570343
  C      -4.991430     -1.160925      0.955953
  C      -5.341611     -0.113808      1.806245
  N      -4.436899      0.740368      2.287955
  C      -3.138036      0.616174      1.913245
  C      -2.705159     -0.387060      1.035071
  C      -0.907060     -3.328327      2.564606
  C      -9.504866     -5.924806     13.710092
  C      -9.069929     -6.407575     12.342958
  O      -8.908827     -7.597685     12.086751
  N      -8.893058     -5.398068     11.414039
  C      -8.529682     -5.499101     10.063815
  C      -8.336603     -6.730288      9.403459
  C      -7.981580     -6.742928      8.058627
  C      -7.813140     -5.550611      7.367702
  F      -7.475094     -5.632021      6.054937
  C      -7.994831     -4.303137      7.987551
  C      -7.838459     -2.969574      7.340020
  O      -8.123349     -1.952353      7.975065
  C      -7.315691     -2.887834      5.912806
  C      -7.058095     -1.488955      5.430757
  C      -8.069516     -0.723700      4.840034
  C      -7.751130      0.561657      4.403567
  N      -6.537440      1.108751      4.506350
  C      -5.553376      0.387044      5.083705
  C      -5.789972     -0.923854      5.558408
  C      -8.358247     -4.314177      9.345606
  H     -10.219137     -0.473347      7.168822
  H     -11.428024      0.743346      7.676916
  H     -10.806819      0.774094      6.020550
  H      -8.276401     -0.032301      7.962752
  H      -6.126117     -0.243348      8.652888
  H      -4.035253      0.801074      9.547278
  H      -6.156971      6.954699      8.400042
  H      -7.610976      5.930431      8.378195
  H      -8.138952      4.949594      6.225753
  H      -7.349044      3.587788      4.276819
  H      -3.995441      5.543938      7.337866
  H      -7.990576      3.620497      8.501769
  H       0.794390     -1.636988      7.086123
  H      -0.091365     -3.111191      7.511921
  H       1.550333     -3.230410      6.807633
  H       1.696977     -3.315189      4.614789
  H       2.463845     -2.824771      2.426982
  H       1.968164     -2.900476     -0.019358
  H      -2.454743     -2.224435     -0.976755
  H      -4.066083     -2.980131     -0.731719
  H      -5.750895     -1.860296      0.608354
  H      -6.373073      0.036125      2.127153
  H      -1.657648     -0.471052      0.747390
  H      -1.719630     -3.477349      3.270919
  H      -8.951490     -6.487217     14.471962
  H      -9.355182     -4.848925     13.868316
  H     -10.572640     -6.154200     13.840508
  H      -9.043952     -4.451076     11.750194
  H      -8.467302     -7.658531      9.953382
  H      -7.835391     -7.685700      7.530939
  H      -8.050985     -3.393130      5.265215
  H      -6.402995     -3.500032      5.848038
  H      -9.078716     -1.117521      4.716173
  H      -8.519129      1.188266      3.937934
  H      -4.986697     -1.522827      5.985240
  H      -8.504771     -3.345723      9.828179
  N      -4.189286      3.599148      2.290509
  H      -5.037516      4.164257      2.300244
  H      -3.941068      3.345730      1.334465
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800224018099
  N      -3.196270      3.965602      5.126315
  Mo     -3.721823      2.475985      3.844242
  N      -4.289440      0.992714      5.142354
  C      -3.278190      0.281324      5.936035
  C      -2.130764      1.204757      6.270147
  N      -1.663971      1.906293      5.052923
  C      -0.980921      3.182263      5.374968
  C      -2.003256      4.167486      5.911553
  C      -0.800807      1.057274      4.200506
  C      -0.985022      1.507970      2.752529
  N      -2.413012      1.578809      2.566194
  H      -1.624094      5.199395      5.814977
  H      -2.204524      4.001404      6.986079
  H      -0.548108      3.566369      4.441660
  H      -0.159318      3.010522      6.090382
  H      -0.507040      0.798097      2.061895
  H      -0.528721      2.494318      2.576766
  H      -1.131152      0.014295      4.298470
  H       0.248902      1.124741      4.533923
  H      -3.713422     -0.067840      6.886110
  H      -2.920753     -0.611477      5.395787
  H      -2.469272      1.958977      6.991649
  H      -1.300775      0.641833      6.731265
  C     -10.519406      0.559550      7.075104
  C      -9.460254      1.554312      7.499197
  O      -9.633723      2.770301      7.388819
  N      -8.326333      0.983761      8.028961
  C      -7.189052      1.629003      8.530816
  C      -6.067359      0.835945      8.835283
  C      -4.904858      1.414339      9.333257
  C      -4.858895      2.788733      9.537861
  F      -3.688762      3.330608      9.960418
  C      -5.955163      3.609991      9.249996
  C      -5.883157      5.099206      9.397899
  O      -5.307961      5.638928     10.327438
  C      -6.523330      5.923898      8.262078
  C      -6.128576      5.347635      6.929148
  C      -7.078392      4.823915      6.038212
  C      -6.649558      4.062728      4.954296
  N      -5.351844      3.854730      4.720768
  C      -4.420913      4.416964      5.532610
  C      -4.767687      5.180825      6.649685
  C      -7.118000      3.011587      8.742849
  C       0.632423     -2.672128      6.754414
  C      -0.038538     -2.653767      5.399723
  O      -1.196011     -2.252385      5.251826
  N       0.744075     -3.093067      4.359216
  C       0.406573     -3.126990      2.989049
  C       1.441347     -2.987767      2.049618
  C       1.167769     -3.022152      0.685987
  C      -0.148955     -3.168101      0.267915
  F      -0.394273     -3.206572     -1.067856
  C      -1.202323     -3.322773      1.174182
  C      -2.638418     -3.494407      0.769652
  O      -3.349619     -4.310944      1.330457
  C      -3.217260     -2.498127     -0.241949
  C      -3.653501     -1.301090      0.569702
  C      -4.994197     -1.156477      0.959604
  C      -5.342341     -0.112914      1.815168
  N      -4.436183      0.740732      2.295706
  C      -3.139169      0.619370      1.915053
  C      -2.707954     -0.382734      1.034773
  C      -0.905091     -3.320539      2.545059
  C      -9.614793     -5.928143     13.698022
  C      -9.139809     -6.408915     12.343645
  O      -8.957560     -7.598004     12.096428
  N      -8.954151     -5.401172     11.414717
  C      -8.558356     -5.504062     10.073562
  C      -8.346480     -6.736417      9.421126
  C      -7.959923     -6.751371      8.085142
  C      -7.779783     -5.560349      7.395032
  F      -7.409880     -5.644357      6.091105
  C      -7.979316     -4.311605      8.007143
  C      -7.811582     -2.978510      7.359870
  O      -8.101086     -1.959585      7.990113
  C      -7.279743     -2.899179      5.935824
  C      -7.032820     -1.498995      5.451822
  C      -8.049876     -0.740730      4.862022
  C      -7.740385      0.545722      4.422826
  N      -6.529433      1.099878      4.520989
  C      -5.540127      0.384675      5.096914
  C      -5.768024     -0.925966      5.575867
  C      -8.373173     -4.320280      9.356756
  H     -10.191886     -0.484977      7.142799
  H     -11.398638      0.701404      7.720247
  H     -10.830621      0.786080      6.047037
  H      -8.263252     -0.038000      7.976119
  H      -6.113510     -0.241603      8.669251
  H      -4.025784      0.810511      9.560859
  H      -6.171379      6.956216      8.393373
  H      -7.618358      5.921728      8.376089
  H      -8.144959      4.936117      6.228439
  H      -7.352048      3.576740      4.278848
  H      -4.002308      5.551921      7.332056
  H      -7.987264      3.617159      8.504097
  H       0.760624     -1.634316      7.095679
  H      -0.033424     -3.172148      7.469488
  H       1.609840     -3.170560      6.761705
  H       1.710444     -3.316629      4.581004
  H       2.470102     -2.852081      2.389665
  H       1.963261     -2.936947     -0.054266
  H      -2.462924     -2.214284     -0.984991
  H      -4.075687     -2.967033     -0.737523
  H      -5.754362     -1.854747      0.611306
  H      -6.372643      0.033797      2.141441
  H      -1.660718     -0.466213      0.745961
  H      -1.716405     -3.454224      3.255879
  H      -9.037803     -6.445629     14.474449
  H      -9.528762     -4.843204     13.840699
  H     -10.668428     -6.217771     13.822491
  H      -9.121934     -4.454428     11.743477
  H      -8.486133     -7.663610      9.970546
  H      -7.797572     -7.695013      7.563747
  H      -8.006633     -3.413234      5.285490
  H      -6.361503     -3.503044      5.877926
  H      -9.056737     -1.141079      4.740337
  H      -8.514074      1.168025      3.960795
  H      -4.960963     -1.517806      6.005314
  H      -8.531576     -3.351089      9.833921
  N      -4.193117      3.598452      2.289306
  H      -5.043135      4.160819      2.299844
  H      -3.945159      3.345519      1.333043
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800257927822
  N      -3.196489      3.969972      5.116825
  Mo     -3.721879      2.477343      3.838537
  N      -4.284364      0.995963      5.140490
  C      -3.270138      0.287833      5.933695
  C      -2.123040      1.213240      6.262567
  N      -1.661589      1.912686      5.041745
  C      -0.979458      3.190788      5.358443
  C      -2.001083      4.175517      5.897047
  C      -0.799055      1.062751      4.189093
  C      -0.987070      1.510446      2.740569
  N      -2.416139      1.580120      2.557899
  H      -1.623943      5.207839      5.797015
  H      -2.197428      4.010933      6.972738
  H      -0.550899      3.573382      4.422601
  H      -0.154958      3.022359      6.071345
  H      -0.510264      0.798736      2.050998
  H      -0.532419      2.496625      2.560035
  H      -1.129539      0.019895      4.287662
  H       0.250756      1.130804      4.521602
  H      -3.702181     -0.061424      6.885240
  H      -2.912474     -0.605648      5.394570
  H      -2.460695      1.968676      6.983092
  H      -1.290844      0.652447      6.722059
  C     -10.510102      0.548391      7.100979
  C      -9.448339      1.546228      7.512059
  O      -9.622779      2.761345      7.389905
  N      -8.314516      0.980364      8.045215
  C      -7.176854      1.629476      8.541137
  C      -6.053035      0.839267      8.846772
  C      -4.890780      1.421719      9.340644
  C      -4.846865      2.797261      9.539303
  F      -3.677038      3.343524      9.957003
  C      -5.944895      3.615417      9.249560
  C      -5.875814      5.105733      9.392778
  O      -5.301626      5.649291     10.320746
  C      -6.520725      5.926046      8.256285
  C      -6.127364      5.349129      6.923264
  C      -7.078224      4.822257      6.035036
  C      -6.650115      4.060640      4.951252
  N      -5.352459      3.855067      4.715155
  C      -4.420833      4.420285      5.524368
  C      -4.766836      5.185420      6.640905
  C      -7.107986      3.012831      8.747389
  C       0.642445     -2.676674      6.753886
  C      -0.029297     -2.647109      5.399478
  O      -1.188837     -2.249490      5.256047
  N       0.751819     -3.079047      4.355241
  C       0.410153     -3.116317      2.986865
  C       1.442434     -2.977845      2.043837
  C       1.165217     -3.013997      0.681055
  C      -0.152729     -3.161894      0.266975
  F      -0.403714     -3.198858     -1.067602
  C      -1.202753     -3.317380      1.176447
  C      -2.639126     -3.496262      0.776825
  O      -3.344095     -4.318544      1.336776
  C      -3.224934     -2.505972     -0.236489
  C      -3.660450     -1.306764      0.572218
  C      -5.000078     -1.162735      0.966677
  C      -5.346151     -0.117564      1.821077
  N      -4.438822      0.738473      2.295752
  C      -3.143561      0.617861      1.910904
  C      -2.714666     -0.386081      1.031507
  C      -0.902151     -3.311801      2.546723
  C      -9.677343     -5.942151     13.682812
  C      -9.185780     -6.418338     12.332804
  O      -8.987032     -7.605751     12.089698
  N      -8.995565     -5.409280     11.406157
  C      -8.579935     -5.509864     10.070652
  C      -8.355527     -6.741421      9.420631
  C      -7.949152     -6.754797      8.090617
  C      -7.762401     -5.562999      7.403814
  F      -7.371587     -5.645833      6.105957
  C      -7.973965     -4.314815      8.013447
  C      -7.798036     -2.981120      7.369427
  O      -8.074746     -1.961244      8.004104
  C      -7.264443     -2.900798      5.945866
  C      -7.023102     -1.499357      5.462361
  C      -8.043317     -0.743286      4.875494
  C      -7.737264      0.543006      4.433608
  N      -6.526332      1.098550      4.525912
  C      -5.534233      0.385710      5.099716
  C      -5.758803     -0.924377      5.581730
  C      -8.386664     -4.325101      9.357510
  H     -10.177618     -0.495281      7.157284
  H     -11.380306      0.682531      7.759905
  H     -10.837991      0.780251      6.079117
  H      -8.249601     -0.041372      7.996111
  H      -6.096577     -0.239218      8.685129
  H      -4.010381      0.820160      9.569271
  H      -6.172506      6.960020      8.384427
  H      -7.615548      5.919916      8.372599
  H      -8.144595      4.932009      6.227659
  H      -7.353182      3.572865      4.277782
  H      -4.000771      5.559342      7.321044
  H      -7.979000      3.615899      8.508746
  H       0.693962     -1.648678      7.141006
  H       0.013605     -3.253984      7.444581
  H       1.652255     -3.105346      6.744421
  H       1.719194     -3.301026      4.574164
  H       2.472197     -2.841748      2.380792
  H       1.958177     -2.928434     -0.061904
  H      -2.474953     -2.223339     -0.984481
  H      -4.085031     -2.978751     -0.725539
  H      -5.760836     -1.862593      0.622778
  H      -6.375113      0.027295      2.152491
  H      -1.667539     -0.470844      0.742490
  H      -1.711692     -3.443317      3.260256
  H      -9.067467     -6.414390     14.463337
  H      -9.652167     -4.852128     13.809183
  H     -10.711599     -6.290133     13.818935
  H      -9.173160     -4.463593     11.732741
  H      -8.500262     -7.669304      9.967515
  H      -7.775731     -7.697754      7.571528
  H      -7.987815     -3.419166      5.295010
  H      -6.343206     -3.499924      5.888962
  H      -9.049815     -1.145610      4.757437
  H      -8.513675      1.164221      3.974682
  H      -4.950208     -1.514225      6.011250
  H      -8.552076     -3.356452      9.833401
  N      -4.198567      3.598929      2.283737
  H      -5.049667      4.159387      2.296733
  H      -3.952187      3.346771      1.326879
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800276306692
  N      -3.200307      3.977397      5.107329
  Mo     -3.725252      2.482297      3.831780
  N      -4.282660      1.001369      5.134943
  C      -3.265525      0.296245      5.927199
  C      -2.119472      1.223900      6.253220
  N      -1.661636      1.922715      5.030648
  C      -0.981090      3.202592      5.343903
  C      -2.002856      4.186725      5.883286
  C      -0.799105      1.073528      4.177302
  C      -0.991563      1.518699      2.728781
  N      -2.421286      1.584920      2.548781
  H      -1.627647      5.219404      5.779840
  H      -2.195522      4.024220      6.959970
  H      -0.555469      3.584460      4.406444
  H      -0.154566      3.037128      6.055146
  H      -0.513746      0.807977      2.038796
  H      -0.540511      2.506088      2.545672
  H      -1.126801      0.030136      4.277608
  H       0.251061      1.144102      4.508077
  H      -3.695550     -0.053656      6.879403
  H      -2.906771     -0.597049      5.388292
  H      -2.457005      1.979711      6.973409
  H      -1.285738      0.664450      6.711637
  C     -10.494963      0.529223      7.128918
  C      -9.435557      1.533378      7.531283
  O      -9.615646      2.747247      7.404164
  N      -8.295825      0.974364      8.058480
  C      -7.158931      1.629583      8.548319
  C      -6.030428      0.844957      8.851613
  C      -4.869345      1.433657      9.340914
  C      -4.831023      2.809840      9.536580
  F      -3.662720      3.362875      9.949012
  C      -5.933702      3.622189      9.249000
  C      -5.871589      5.113136      9.390124
  O      -5.299013      5.660609     10.316705
  C      -6.521267      5.929104      8.253314
  C      -6.129796      5.350954      6.920316
  C      -7.081703      4.819795      6.035574
  C      -6.654580      4.058197      4.951598
  N      -5.356943      3.856053      4.712055
  C      -4.424589      4.425136      5.517763
  C      -4.769650      5.191159      6.634147
  C      -7.095862      3.013548      8.751577
  C       0.641873     -2.683581      6.760880
  C      -0.027737     -2.645122      5.405483
  O      -1.185731     -2.243404      5.260844
  N       0.753430     -3.077392      4.361531
  C       0.412262     -3.115146      2.993233
  C       1.444536     -2.977630      2.049868
  C       1.167569     -3.015400      0.687252
  C      -0.150590     -3.162850      0.273216
  F      -0.401677     -3.200852     -1.061243
  C      -1.200586     -3.316986      1.182945
  C      -2.636948     -3.499227      0.783859
  O      -3.340039     -4.320623      1.347508
  C      -3.226204     -2.512245     -0.230385
  C      -3.663567     -1.311256      0.574776
  C      -5.003111     -1.167337      0.969823
  C      -5.349489     -0.119661      1.820921
  N      -4.442999      0.739551      2.291508
  C      -3.148043      0.619406      1.906057
  C      -2.718872     -0.387201      1.029701
  C      -0.899805     -3.311067      2.553303
  C      -9.711700     -5.954800     13.671170
  C      -9.221385     -6.429318     12.320116
  O      -9.034659     -7.617543     12.071675
  N      -9.018128     -5.417704     11.398897
  C      -8.595864     -5.515808     10.065266
  C      -8.376143     -6.746364      9.411629
  C      -7.961572     -6.757469      8.084126
  C      -7.762080     -5.564324      7.403318
  F      -7.363265     -5.645046      6.107769
  C      -7.968288     -4.317073      8.016742
  C      -7.776549     -2.982765      7.379660
  O      -8.048778     -1.962943      8.016409
  C      -7.251485     -2.901450      5.952637
  C      -7.015192     -1.499590      5.467628
  C      -8.039523     -0.745435      4.885493
  C      -7.737698      0.541276      4.441704
  N      -6.527237      1.098880      4.528305
  C      -5.531314      0.388144      5.098140
  C      -5.751251     -0.922538      5.580825
  C      -8.389765     -4.329717      9.358069
  H     -10.157120     -0.512678      7.186120
  H     -11.363545      0.660688      7.790323
  H     -10.826962      0.756527      6.107301
  H      -8.226438     -0.047273      8.012003
  H      -6.069216     -0.234058      8.692535
  H      -3.986051      0.835938      9.568433
  H      -6.175848      6.964424      8.378128
  H      -7.615758      5.919865      8.372965
  H      -8.147738      4.926694      6.231407
  H      -7.358069      3.567875      4.280423
  H      -4.002786      5.568655      7.311407
  H      -7.970171      3.612120      8.513806
  H       0.680339     -1.660647      7.162087
  H       0.019291     -3.278344      7.442654
  H       1.656556     -3.100633      6.746914
  H       1.719693     -3.303185      4.581445
  H       2.474350     -2.841888      2.386876
  H       1.960421     -2.930887     -0.055933
  H      -2.478377     -2.229279     -0.980336
  H      -4.085784     -2.988654     -0.716916
  H      -5.763578     -1.868758      0.628449
  H      -6.378396      0.025377      2.152219
  H      -1.671774     -0.471248      0.740272
  H      -1.709105     -3.443433      3.267002
  H      -9.099709     -6.426099     14.450702
  H      -9.688792     -4.864784     13.798060
  H     -10.744889     -6.305287     13.808426
  H      -9.189066     -4.472018     11.728963
  H      -8.531018     -7.675394      9.953762
  H      -7.791398     -7.699591      7.562485
  H      -7.976563     -3.422208      5.305661
  H      -6.328966     -3.498300      5.891067
  H      -9.045891     -1.149691      4.772443
  H      -8.517023      1.160765      3.985457
  H      -4.939886     -1.511475      6.006473
  H      -8.550565     -3.361634      9.836767
  N      -4.209816      3.601154      2.277073
  H      -5.062039      4.159778      2.293321
  H      -3.966914      3.347523      1.319763
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800291052132
  N      -3.201661      3.977619      5.111570
  Mo     -3.725648      2.483149      3.834820
  N      -4.285418      1.001487      5.134634
  C      -3.269651      0.296880      5.929144
  C      -2.123951      1.224260      6.257279
  N      -1.663617      1.922480      5.035526
  C      -0.982601      3.201851      5.349452
  C      -2.004167      4.187018      5.887488
  C      -0.800636      1.073036      4.183088
  C      -0.991306      1.518747      2.734714
  N      -2.420615      1.585316      2.552197
  H      -1.628123      5.219298      5.783129
  H      -2.197339      4.025878      6.964306
  H      -0.555750      3.583393      4.412412
  H      -0.156874      3.036134      6.061526
  H      -0.511589      0.809728      2.044209
  H      -0.540696      2.506726      2.553242
  H      -1.128094      0.029622      4.283348
  H       0.249138      1.143197      4.515313
  H      -3.702100     -0.052806      6.880278
  H      -2.909631     -0.596627      5.391277
  H      -2.462101      1.980580      6.976718
  H      -1.291570      0.663915      6.717186
  C     -10.493934      0.529110      7.123148
  C      -9.435838      1.533849      7.527869
  O      -9.616030      2.747709      7.401909
  N      -8.293957      0.974837      8.050777
  C      -7.158113      1.630028      8.543254
  C      -6.029347      0.846051      8.846654
  C      -4.869755      1.435116      9.339125
  C      -4.833246      2.810947      9.537823
  F      -3.666723      3.364899      9.953576
  C      -5.936433      3.622352      9.250325
  C      -5.877007      5.113036      9.394132
  O      -5.308746      5.660090     10.323490
  C      -6.524345      5.929305      8.256438
  C      -6.132234      5.350425      6.923989
  C      -7.083616      4.817988      6.039399
  C      -6.655924      4.056252      4.955917
  N      -5.358043      3.854565      4.716810
  C      -4.426169      4.424686      5.522169
  C      -4.771952      5.191310      6.638057
  C      -7.096946      3.013663      8.749065
  C       0.633915     -2.695336      6.758195
  C      -0.029626     -2.647772      5.400159
  O      -1.184158     -2.237846      5.251033
  N       0.752548     -3.084700      4.358765
  C       0.413965     -3.120455      2.989648
  C       1.447129     -2.982850      2.047457
  C       1.171519     -3.018742      0.684655
  C      -0.146661     -3.163120      0.269193
  F      -0.396307     -3.199267     -1.065588
  C      -1.197694     -3.316932      1.177962
  C      -2.634317     -3.496617      0.777440
  O      -3.337401     -4.319546      1.339077
  C      -3.223245     -2.506965     -0.233934
  C      -3.661876     -1.307608      0.573027
  C      -5.001973     -1.162938      0.965899
  C      -5.348857     -0.115792      1.817406
  N      -4.442760      0.742155      2.290838
  C      -3.146972      0.621225      1.907842
  C      -2.717276     -0.384681      1.030896
  C      -0.897803     -3.314630      2.548469
  C      -9.698268     -5.944812     13.677876
  C      -9.217703     -6.422143     12.324279
  O      -9.041537     -7.611577     12.074299
  N      -9.013972     -5.411827     11.401664
  C      -8.594177     -5.511979     10.067444
  C      -8.374859     -6.743429      9.415387
  C      -7.961412     -6.756465      8.087518
  C      -7.762559     -5.564265      7.404789
  F      -7.364045     -5.647052      6.109268
  C      -7.969026     -4.316207      8.016455
  C      -7.777707     -2.983242      7.377594
  O      -8.041385     -1.962264      8.016112
  C      -7.251940     -2.903397      5.950514
  C      -7.015835     -1.502329      5.463245
  C      -8.040105     -0.749556      4.879136
  C      -7.738725      0.537135      4.434762
  N      -6.529160      1.096201      4.523686
  C      -5.533427      0.386994      5.095890
  C      -5.752455     -0.924240      5.577536
  C      -8.389333     -4.327049      9.358145
  H     -10.157098     -0.512703      7.187326
  H     -11.367698      0.664187      7.776658
  H     -10.816458      0.751177      6.097351
  H      -8.224553     -0.046933      8.004415
  H      -6.066531     -0.232659      8.685733
  H      -3.986604      0.837461      9.567267
  H      -6.178097      6.964389      8.380960
  H      -7.618906      5.921026      8.375898
  H      -8.149684      4.924449      6.235337
  H      -7.358817      3.565210      4.284613
  H      -4.005470      5.569923      7.315109
  H      -7.971162      3.611616      8.509380
  H       0.666250     -1.676490      7.169618
  H       0.011340     -3.299950      7.431440
  H       1.650260     -3.108499      6.743800
  H       1.716463     -3.317506      4.581527
  H       2.476684     -2.848594      2.385870
  H       1.965045     -2.934404     -0.057812
  H      -2.475194     -2.220969     -0.982467
  H      -4.081726     -2.983177     -0.722672
  H      -5.762628     -1.862877      0.621932
  H      -6.378403      0.030569      2.146005
  H      -1.669956     -0.468012      0.742033
  H      -1.707691     -3.448785      3.261102
  H      -9.076852     -6.409939     14.453733
  H      -9.679556     -4.854245     13.800436
  H     -10.728206     -6.300151     13.825882
  H      -9.181078     -4.465401     11.731498
  H      -8.529457     -7.671704      9.958913
  H      -7.791473     -7.699344      7.567204
  H      -7.975271     -3.426319      5.303544
  H      -6.328471     -3.499390      5.891159
  H      -9.046003     -1.154826      4.765321
  H      -8.517542      1.155100      3.975640
  H      -4.941111     -1.513397      6.002838
  H      -8.550393     -3.358168      9.835192
  N      -4.211347      3.601799      2.280303
  H      -5.063811      4.160029      2.297566
  H      -3.969309      3.347018      1.323116
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800301679323
  N      -3.200755      3.978720      5.106134
  Mo     -3.726133      2.482219      3.832221
  N      -4.284681      1.002694      5.134132
  C      -3.268141      0.299545      5.928926
  C      -2.122132      1.227686      6.254321
  N      -1.662928      1.923910      5.031020
  C      -0.981292      3.203432      5.342643
  C      -2.002232      4.189613      5.880126
  C      -0.800858      1.073148      4.178996
  C      -0.993153      1.516456      2.730253
  N      -2.422506      1.582083      2.549059
  H      -1.626257      5.221654      5.773199
  H      -2.194237      4.030656      6.957483
  H      -0.555095      3.583718      4.404780
  H      -0.155026      3.038239      6.054178
  H      -0.513834      0.806901      2.040017
  H      -0.543021      2.504382      2.547096
  H      -1.127496      0.029659      4.281986
  H       0.249382      1.144321      4.509605
  H      -3.700077     -0.047673      6.881186
  H      -2.908498     -0.594960      5.392530
  H      -2.459201      1.985199      6.972996
  H      -1.289371      0.667865      6.714224
  C     -10.490629      0.528029      7.134755
  C      -9.431975      1.533994      7.534704
  O      -9.614201      2.747700      7.411634
  N      -8.288032      0.976106      8.055003
  C      -7.152077      1.632490      8.545811
  C      -6.022126      0.849689      8.847725
  C      -4.861947      1.440316      9.337165
  C      -4.826249      2.816285      9.534200
  F      -3.659261      3.371637      9.946716
  C      -5.930643      3.626567      9.248347
  C      -5.871755      5.117313      9.390968
  O      -5.302725      5.665018     10.319494
  C      -6.519719      5.933169      8.253251
  C      -6.129208      5.353513      6.920671
  C      -7.081422      4.820287      6.037537
  C      -6.654999      4.056994      4.954690
  N      -5.357408      3.854717      4.714594
  C      -4.424702      4.426112      5.518006
  C      -4.769209      5.194272      6.633212
  C      -7.091727      3.016488      8.750183
  C       0.631446     -2.691935      6.761774
  C      -0.029878     -2.642878      5.402829
  O      -1.184645     -2.234236      5.252787
  N       0.753955     -3.077766      4.361690
  C       0.415005     -3.114038      2.992443
  C       1.446747     -2.970554      2.049809
  C       1.170211     -3.006623      0.687208
  C      -0.147528     -3.157294      0.272634
  F      -0.397563     -3.192964     -1.062121
  C      -1.197211     -3.317228      1.181942
  C      -2.633400     -3.501249      0.781525
  O      -3.334291     -4.324941      1.344941
  C      -3.224779     -2.514085     -0.230419
  C      -3.663856     -1.314031      0.575106
  C      -5.003449     -1.170437      0.969676
  C      -5.350359     -0.122258      1.819854
  N      -4.444721      0.737090      2.291296
  C      -3.148969      0.616959      1.906972
  C      -2.719406     -0.389615      1.030645
  C      -0.896286     -3.314110      2.552136
  C      -9.711101     -5.956859     13.672407
  C      -9.236031     -6.432297     12.316178
  O      -9.063059     -7.621624     12.063559
  N      -9.027302     -5.420286     11.396572
  C      -8.602416     -5.518060     10.063846
  C      -8.382147     -6.748259      9.409799
  C      -7.963537     -6.758744      8.083536
  C      -7.761015     -5.565223      7.404106
  F      -7.357184     -5.645846      6.110103
  C      -7.968492     -4.318279      8.017760
  C      -7.774393     -2.984030      7.382519
  O      -8.034541     -1.964197      8.024382
  C      -7.250614     -2.901854      5.955068
  C      -7.014758     -1.500929      5.467712
  C      -8.039712     -0.748628      4.884102
  C      -7.738636      0.537562      4.438121
  N      -6.529132      1.096808      4.525675
  C      -5.532773      0.388269      5.097585
  C      -5.751309     -0.922619      5.580575
  C      -8.393553     -4.331838      9.357953
  H     -10.152216     -0.513300      7.198640
  H     -11.361474      0.662571      7.792351
  H     -10.818029      0.748748      6.110296
  H      -8.218075     -0.045729      8.010131
  H      -6.058812     -0.229259      8.687948
  H      -3.977645      0.843829      9.564174
  H      -6.172512      6.968021      8.377170
  H      -7.614133      5.925971      8.374016
  H      -8.147296      4.927099      6.234418
  H      -7.358544      3.565022      4.284768
  H      -4.001876      5.573966      7.308700
  H      -7.966673      3.613447      8.510795
  H       0.638583     -1.678388      7.186767
  H       0.021732     -3.320089      7.425408
  H       1.656911     -3.081745      6.744613
  H       1.718198     -3.308914      4.584597
  H       2.475777     -2.830954      2.387649
  H       1.962738     -2.917580     -0.055779
  H      -2.477842     -2.227798     -0.980091
  H      -4.082716     -2.992568     -0.717895
  H      -5.763667     -1.872108      0.628294
  H      -6.379680      0.023699      2.149510
  H      -1.672629     -0.471738      0.739458
  H      -1.704964     -3.453129      3.265197
  H      -9.076821     -6.411620     14.444186
  H      -9.704903     -4.865884     13.792248
  H     -10.734668     -6.325468     13.830733
  H      -9.192128     -4.474194     11.728497
  H      -8.540529     -7.677602      9.950422
  H      -7.792652     -7.700651      7.561766
  H      -7.972976     -3.425390      5.307714
  H      -6.326299     -3.496961      5.896094
  H      -9.045822     -1.153745      4.771959
  H      -8.517608      1.154821      3.978326
  H      -4.939246     -1.512145      6.003984
  H      -8.555796     -3.363839      9.836358
  N      -4.214333      3.598205      2.276448
  H      -5.067125      4.155865      2.294308
  H      -3.974362      3.341193      1.319353
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800305116806
  N      -3.203011      3.983778      5.100624
  Mo     -3.728654      2.486166      3.828202
  N      -4.284892      1.006849      5.130909
  C      -3.266901      0.304500      5.924645
  C      -2.121398      1.233734      6.248731
  N      -1.663895      1.930052      5.024794
  C      -0.982704      3.209982      5.335586
  C      -2.003864      4.195798      5.873459
  C      -0.801993      1.079486      4.172286
  C      -0.996471      1.521517      2.723520
  N      -2.426006      1.585511      2.543890
  H      -1.628650      5.228012      5.765529
  H      -2.194939      4.037433      6.951050
  H      -0.557227      3.590275      4.397390
  H      -0.155928      3.045150      6.046607
  H      -0.517320      0.812096      2.033057
  H      -0.547401      2.509758      2.539403
  H      -1.127072      0.035661      4.277040
  H       0.248706      1.152191      4.501210
  H      -3.697743     -0.042603      6.877431
  H      -2.907034     -0.589646      5.387929
  H      -2.458202      1.991045      6.967699
  H      -1.287721      0.674579      6.707792
  C     -10.481196      0.519243      7.146482
  C      -9.423962      1.528183      7.542229
  O      -9.609137      2.741273      7.418182
  N      -8.277327      0.973508      8.060476
  C      -7.142093      1.633069      8.548728
  C      -6.010198      0.852980      8.849819
  C      -4.850483      1.446479      9.336900
  C      -4.817339      2.822624      9.532642
  F      -3.650792      3.380603      9.943136
  C      -5.923765      3.630464      9.247346
  C      -5.867919      5.121343      9.389134
  O      -5.299308      5.670619     10.317010
  C      -6.519370      5.935394      8.252092
  C      -6.130376      5.355793      6.919126
  C      -7.083225      4.821688      6.037348
  C      -6.657530      4.058988      4.953750
  N      -5.360061      3.858041      4.711817
  C      -4.426880      4.430120      5.514086
  C      -4.770624      5.197756      6.629812
  C      -7.084197      3.017531      8.751439
  C       0.633649     -2.696614      6.769120
  C      -0.027521     -2.642225      5.410367
  O      -1.180050     -2.227059      5.261082
  N       0.753747     -3.080685      4.368640
  C       0.413175     -3.116618      2.999616
  C       1.444150     -2.975082      2.056010
  C       1.166155     -3.012016      0.693652
  C      -0.152054     -3.161969      0.280499
  F      -0.402872     -3.199476     -1.054090
  C      -1.201199     -3.319672      1.190933
  C      -2.637915     -3.502088      0.791991
  O      -3.339816     -4.323115      1.358153
  C      -3.228121     -2.518240     -0.223781
  C      -3.667199     -1.315595      0.577785
  C      -5.006737     -1.171161      0.971898
  C      -5.353716     -0.120940      1.819556
  N      -4.448210      0.739637      2.288851
  C      -3.152452      0.618964      1.904283
  C      -2.722735     -0.389898      1.030629
  C      -0.898919     -3.315177      2.560740
  C      -9.727649     -5.965777     13.662809
  C      -9.252155     -6.439687     12.306176
  O      -9.083419     -7.629100     12.051066
  N      -9.037085     -5.426368     11.389539
  C      -8.606864     -5.522531     10.058433
  C      -8.386028     -6.751923      9.403080
  C      -7.961745     -6.760667      8.078638
  C      -7.754716     -5.566287      7.402027
  F      -7.345125     -5.645494      6.109755
  C      -7.962745     -4.320059      8.016979
  C      -7.765178     -2.984737      7.384697
  O      -8.019945     -1.965621      8.029928
  C      -7.244809     -2.900995      5.956349
  C      -7.011274     -1.499773      5.468972
  C      -8.038159     -0.748855      4.886908
  C      -7.739517      0.537735      4.440489
  N      -6.530604      1.098519      4.525960
  C      -5.532383      0.391121      5.095907
  C      -5.748465     -0.919699      5.579880
  C      -8.393064     -4.335427      9.355500
  H     -10.138333     -0.520876      7.206002
  H     -11.347538      0.648833      7.811123
  H     -10.817258      0.741102      6.125130
  H      -8.205144     -0.048197      8.017109
  H      -6.045206     -0.226185      8.691380
  H      -3.964593      0.852091      9.563030
  H      -6.173554      6.970829      8.375047
  H      -7.613552      5.926702      8.374950
  H      -8.148942      4.927768      6.235541
  H      -7.361433      3.566482      4.284634
  H      -4.002695      5.578271      7.304156
  H      -7.960850      3.612354      8.513022
  H       0.630894     -1.687255      7.203615
  H       0.029914     -3.337126      7.426578
  H       1.662527     -3.077160      6.748656
  H       1.717191     -3.315844      4.590753
  H       2.473615     -2.836300      2.392793
  H       1.958108     -2.924759     -0.050161
  H      -2.480626     -2.234599     -0.973885
  H      -4.085827     -2.998052     -0.710337
  H      -5.766739     -1.874144      0.632755
  H      -6.383004      0.025596      2.149131
  H      -1.676059     -0.472684      0.739318
  H      -1.707165     -3.452509      3.274597
  H      -9.087536     -6.414536     14.433437
  H      -9.728672     -4.874650     13.781483
  H     -10.747738     -6.342030     13.824823
  H      -9.199558     -4.480428     11.723099
  H      -8.548559     -7.681959      9.941279
  H      -7.789915     -7.701914      7.555991
  H      -7.966659     -3.425670      5.309453
  H      -6.319440     -3.494545      5.896696
  H      -9.043937     -1.155197      4.776393
  H      -8.520104      1.154044      3.982116
  H      -4.934943     -1.507955      6.002266
  H      -8.555665     -3.368010      9.834928
  N      -4.219423      3.600190      2.271898
  H      -5.072707      4.157135      2.290719
  H      -3.981557      3.341517      1.314707
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800307603827
  N      -3.204343      3.984893      5.098304
  Mo     -3.729966      2.485726      3.827682
  N      -4.284487      1.007276      5.131710
  C      -3.265359      0.306312      5.925503
  C      -2.120316      1.236609      6.248021
  N      -1.663873      1.932105      5.023178
  C      -0.983303      3.212676      5.332583
  C      -2.004808      4.198254      5.870271
  C      -0.801868      1.081245      4.170876
  C      -0.997690      1.522083      2.721864
  N      -2.427385      1.584803      2.543044
  H      -1.630324      5.230617      5.761224
  H      -2.195226      4.040677      6.948072
  H      -0.558473      3.592510      4.393912
  H      -0.156084      3.048807      6.043327
  H      -0.518354      0.812696      2.031509
  H      -0.549482      2.510567      2.537050
  H      -1.125968      0.037223      4.277007
  H       0.249064      1.155163      4.498794
  H      -3.695264     -0.040150      6.878913
  H      -2.905120     -0.587924      5.389323
  H      -2.457106      1.994343      6.966520
  H      -1.286048      0.678369      6.707096
  C     -10.476485      0.516491      7.150442
  C      -9.420198      1.526427      7.546083
  O      -9.607073      2.739388      7.423319
  N      -8.272442      0.972868      8.063092
  C      -7.137816      1.633650      8.550989
  C      -6.005328      0.854639      8.852549
  C      -4.846077      1.449358      9.339266
  C      -4.814010      2.825643      9.534164
  F      -3.647782      3.384720      9.944444
  C      -5.921004      3.632531      9.248097
  C      -5.866388      5.123581      9.388816
  O      -5.298443      5.673940     10.316454
  C      -6.519061      5.936347      8.251414
  C      -6.131209      5.355767      6.918629
  C      -7.084472      4.820023      6.038349
  C      -6.659134      4.056666      4.955004
  N      -5.361734      3.856581      4.712094
  C      -4.428280      4.430286      5.512785
  C      -4.771593      5.198559      6.628123
  C      -7.080900      3.018353      8.752721
  C       0.638345     -2.698441      6.765871
  C      -0.021779     -2.639503      5.406829
  O      -1.173282     -2.221346      5.257684
  N       0.758264     -3.079808      4.364937
  C       0.416775     -3.114529      2.996054
  C       1.446758     -2.970344      2.051846
  C       1.167563     -3.006491      0.689607
  C      -0.150706     -3.158306      0.277463
  F      -0.402336     -3.195258     -1.056992
  C      -1.198955     -3.318358      1.188609
  C      -2.635713     -3.502757      0.791219
  O      -3.336232     -4.324033      1.358793
  C      -3.228483     -2.519714     -0.223833
  C      -3.667821     -1.317742      0.578696
  C      -5.007154     -1.174391      0.973776
  C      -5.354308     -0.124315      1.821683
  N      -4.449153      0.737238      2.289903
  C      -3.153630      0.617462      1.904364
  C      -2.723699     -0.391477      1.030910
  C      -0.895366     -3.314546      2.558095
  C      -9.743666     -5.966256     13.660346
  C      -9.267888     -6.440457     12.303905
  O      -9.103368     -7.630295     12.047869
  N      -9.047036     -5.427082     11.388745
  C      -8.613632     -5.523499     10.058678
  C      -8.392330     -6.752998      9.403666
  C      -7.964132     -6.761836      8.080507
  C      -7.753839     -5.567540      7.404760
  F      -7.340129     -5.646917      6.113802
  C      -7.962291     -4.321212      8.019340
  C      -7.761791     -2.985727      7.387866
  O      -8.015213     -1.966464      8.033430
  C      -7.241413     -2.902312      5.959664
  C      -7.008939     -1.501018      5.472046
  C      -8.036304     -0.751470      4.889106
  C      -7.738761      0.535118      4.442029
  N      -6.530334      1.096934      4.527238
  C      -5.531680      0.390792      5.097870
  C      -5.746736     -0.919661      5.583082
  C      -8.396540     -4.336452      9.356603
  H     -10.133546     -0.523413      7.213245
  H     -11.344143      0.647722      7.812998
  H     -10.810504      0.735538      6.127773
  H      -8.199489     -0.048747      8.020261
  H      -6.039440     -0.224671      8.694783
  H      -3.959485      0.856041      9.565574
  H      -6.173346      6.971954      8.373281
  H      -7.613127      5.927695      8.375361
  H      -8.150100      4.925464      6.237406
  H      -7.363189      3.562798      4.287061
  H      -4.003289      5.580552      7.301214
  H      -7.958249      3.612240      8.514430
  H       0.625465     -1.692830      7.208564
  H       0.039917     -3.350109      7.417336
  H       1.670610     -3.069627      6.743645
  H       1.721298     -3.317049      4.586570
  H       2.476250     -2.830202      2.387928
  H       1.958694     -2.917370     -0.054862
  H      -2.482383     -2.235200     -0.974961
  H      -4.086269     -3.000394     -0.709343
  H      -5.766871     -1.877985      0.635263
  H      -6.383405      0.021234      2.152356
  H      -1.677126     -0.473822      0.739143
  H      -1.703028     -3.453333      3.272379
  H      -9.097930     -6.408179     14.430379
  H      -9.751828     -4.874885     13.776480
  H     -10.760304     -6.349777     13.826432
  H      -9.206822     -4.480863     11.722802
  H      -8.557580     -7.682956      9.941155
  H      -7.791528     -7.703135      7.558197
  H      -7.962116     -3.428081      5.312405
  H      -6.315356     -3.494902      5.901105
  H      -9.041585     -1.158925      4.778239
  H      -8.519874      1.150612      3.983437
  H      -4.933017     -1.506680      6.006741
  H      -8.559255     -3.368966      9.835857
  N      -4.223504      3.597306      2.270710
  H      -5.077533      4.153123      2.289962
  H      -3.987213      3.336823      1.313604
122
Coordinates from ORCA-job /scratch/magstr/orcajob__5655468-a699/orca E -7414.800308772783
  N      -3.205792      3.987723      5.096471
  Mo     -3.731488      2.488076      3.826485
  N      -4.284699      1.009474      5.130851
  C      -3.264577      0.308867      5.923829
  C      -2.119841      1.239646      6.245996
  N      -1.664136      1.935592      5.021094
  C      -0.984268      3.216548      5.330411
  C      -2.006196      4.201481      5.868338
  C      -0.801725      1.085399      4.168481
  C      -0.999109      1.525800      2.719511
  N      -2.428965      1.586943      2.541611
  H      -1.632316      5.234070      5.759384
  H      -2.196430      4.043621      6.946112
  H      -0.559758      3.596653      4.391708
  H      -0.156858      3.053091      6.041037
  H      -0.519364      0.816938      2.028891
  H      -0.552159      2.514808      2.534514
  H      -1.124351      0.041042      4.275293
  H       0.249381      1.160827      4.495444
  H      -3.693572     -0.038151      6.877426
  H      -2.904238     -0.584948      5.387029
  H      -2.456822      1.997079      6.964732
  H      -1.285127      0.681786      6.704690
  C     -10.476280      0.515891      7.151941
  C      -9.420645      1.526004      7.548897
  O      -9.608705      2.739051      7.428548
  N      -8.271717      0.972394      8.063224
  C      -7.137107      1.633084      8.551163
  C      -6.004478      0.854017      8.852178
  C      -4.845152      1.448576      9.338919
  C      -4.813025      2.824804      9.534249
  F      -3.646658      3.383706      9.944505
  C      -5.920118      3.631781      9.248704
  C      -5.865682      5.122803      9.389814
  O      -5.296869      5.673060     10.316972
  C      -6.519245      5.935706      8.252953
  C      -6.132280      5.355721      6.919674
  C      -7.085904      4.819707      6.039952
  C      -6.660877      4.056996      4.955967
  N      -5.363532      3.857893      4.712011
  C      -4.429840      4.431967      5.512105
  C      -4.772773      5.199478      6.628040
  C      -7.080081      3.017711      8.753463
  C       0.640235     -2.701401      6.767516
  C      -0.018956     -2.639963      5.408116
  O      -1.168243     -2.216102      5.257886
  N       0.759207     -3.085512      4.367092
  C       0.417708     -3.119457      2.998171
  C       1.447704     -2.976332      2.053826
  C       1.168092     -3.011971      0.691587
  C      -0.150436     -3.161917      0.279729
  F      -0.402337     -3.198384     -1.054676
  C      -1.198806     -3.320607      1.191057
  C      -2.635912     -3.503222      0.794589
  O      -3.337576     -4.322648      1.363496
  C      -3.227969     -2.520700     -0.221564
  C      -3.667859     -1.318331      0.580225
  C      -5.007346     -1.175274      0.974955
  C      -5.354971     -0.124860      1.822298
  N      -4.450253      0.737639      2.289715
  C      -3.154754      0.618360      1.904143
  C      -2.724220     -0.391330      1.031808
  C      -0.894693     -3.317700      2.560461
  C      -9.744385     -5.967215     13.658507
  C      -9.271738     -6.441427     12.300970
  O      -9.111501     -7.631519     12.043308
  N      -9.046644     -5.427589     11.387356
  C      -8.613716     -5.523755     10.057095
  C      -8.394022     -6.753135      9.401279
  C      -7.965921     -6.761614      8.078091
  C      -7.754060     -5.567169      7.403146
  F      -7.340193     -5.646154      6.112196
  C      -7.960912     -4.320995      8.018514
  C      -7.758843     -2.985268      7.387794
  O      -8.009907     -1.966105      8.034368
  C      -7.239601     -2.901785      5.959202
  C      -7.007841     -1.500211      5.471862
  C      -8.035668     -0.751140      4.889153
  C      -7.739051      0.535842      4.442589
  N      -6.530864      1.098256      4.527505
  C      -5.531742      0.392483      5.097715
  C      -5.745988     -0.918114      5.582876
  C      -8.395151     -4.336506      9.355761
  H     -10.132491     -0.523810      7.213554
  H     -11.343995      0.645729      7.814674
  H     -10.810426      0.735669      6.129480
  H      -8.198301     -0.049106      8.018869
  H      -6.038609     -0.225251      8.694059
  H      -3.958352      0.855432      9.564825
  H      -6.173597      6.971328      8.374946
  H      -7.613221      5.926954      8.377722
  H      -8.151447      4.924374      6.239836
  H      -7.365106      3.562851      4.288411
  H      -4.004192      5.581864      7.300589
  H      -7.957611      3.611629      8.515929
  H       0.631828     -1.695688      7.209977
  H       0.038750     -3.350487      7.418764
  H       1.670820     -3.077361      6.745620
  H       1.721223     -3.326573      4.589052
  H       2.477413     -2.837389      2.389698
  H       1.959121     -2.923656     -0.053086
  H      -2.481532     -2.236735     -0.972519
  H      -4.085596     -3.001464     -0.707266
  H      -5.766757     -1.879313      0.636694
  H      -6.384116      0.020292      2.152994
  H      -1.677533     -0.473767      0.740483
  H      -1.702579     -3.455296      3.274775
  H      -9.097398     -6.410243     14.426939
  H      -9.750210     -4.875867     13.775171
  H     -10.761158     -6.349219     13.826786
  H      -9.202814     -4.481222     11.722708
  H      -8.560448     -7.683203      9.938204
  H      -7.794343     -7.702769      7.555179
  H      -7.960529     -3.427524      5.312200
  H      -6.313514     -3.494245      5.900028
  H      -9.040637     -1.159307      4.777937
  H      -8.520708      1.151146      3.984669
  H      -4.932038     -1.504433      6.007028
  H      -8.556539     -3.369127      9.835709
  N      -4.226614      3.598291      2.269335
  H      -5.080859      4.153783      2.289045
  H      -3.991722      3.336522      1.312241
