125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7524.907104386911
  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      -4.006327      5.460514      2.515465
  H      -4.355119      4.452680      1.285958
  H      -2.804138      4.746121      1.682725
  N      -5.559852      2.435389      2.405846
  N      -6.756507      2.098576      1.719572
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7524.984582739104
  N      -3.119428      4.107310      5.027218
  Mo     -3.765391      2.974794      3.435359
  N      -4.323957      1.210435      4.508476
  C      -3.192762      0.432904      4.970357
  C      -2.045230      1.349955      5.353966
  N      -1.664565      2.244645      4.251937
  C      -0.897192      3.389541      4.770943
  C      -1.824562      4.272273      5.618160
  C      -0.895449      1.523646      3.224805
  C      -1.508915      1.840900      1.858068
  N      -2.941291      1.686414      1.924255
  H      -1.490416      5.321197      5.566397
  H      -1.812084      3.972967      6.680066
  H      -0.546296      3.968157      3.909576
  H      -0.030227      3.046014      5.355205
  H      -1.053335      1.215221      1.075201
  H      -1.302419      2.891238      1.612030
  H      -0.968835      0.449310      3.411279
  H       0.165938      1.800674      3.251108
  H      -3.445801     -0.143179      5.876765
  H      -2.875069     -0.304335      4.210914
  H      -2.394476      1.955742      6.195151
  H      -1.182240      0.751195      5.686367
  C     -13.100716      4.013506      9.518658
  C     -11.603150      4.150423      9.359997
  O     -11.015853      5.220484      9.394345
  N     -10.977747      2.939340      9.167057
  C      -9.617927      2.673933      8.969593
  C      -9.249830      1.392871      8.536607
  C      -7.919899      1.074474      8.314150
  C      -6.954271      2.040385      8.546133
  F      -5.656584      1.737480      8.289965
  C      -7.280568      3.322292      8.990818
  C      -6.202363      4.324979      9.260497
  O      -5.232158      4.063190      9.946488
  C      -6.343070      5.641038      8.506267
  C      -5.938388      5.241920      7.109106
  C      -6.915472      4.923812      6.149954
  C      -6.523247      4.391678      4.933459
  N      -5.247358      4.169918      4.633571
  C      -4.287644      4.487384      5.546113
  C      -4.597528      5.047129      6.796185
  C      -8.624713      3.630253      9.196403
  C       3.342657     -2.417901      6.930176
  C       2.180966     -2.565543      5.973318
  O       1.329513     -1.703595      5.808867
  N       2.195454     -3.767231      5.303981
  C       1.301192     -4.240687      4.339083
  C       1.649163     -5.378009      3.596827
  C       0.794358     -5.869461      2.622581
  C      -0.400492     -5.215244      2.367276
  F      -1.218193     -5.723573      1.412960
  C      -0.785766     -4.087963      3.096709
  C      -2.044876     -3.328543      2.888741
  O      -2.587808     -2.760988      3.826065
  C      -2.583864     -3.219049      1.466356
  C      -3.374181     -1.944175      1.339394
  C      -4.762944     -1.953291      1.176171
  C      -5.411346     -0.730970      1.200263
  N      -4.803945      0.427911      1.408226
  C      -3.470600      0.471819      1.611562
  C      -2.723591     -0.731650      1.502937
  C       0.075234     -3.627426      4.097317
  C      -8.542908     -6.662481     12.692182
  C      -8.268182     -7.056799     11.258210
  O      -8.207801     -8.213578     10.875697
  N      -8.096003     -5.965287     10.434799
  C      -7.831503     -5.925945      9.063810
  C      -7.725940     -7.075604      8.268028
  C      -7.463975     -6.950944      6.913224
  C      -7.306291     -5.699352      6.340099
  F      -7.053422     -5.661808      5.007505
  C      -7.405375     -4.525752      7.098174
  C      -7.260849     -3.131297      6.595203
  O      -7.380198     -2.186187      7.364294
  C      -6.967286     -2.919604      5.118695
  C      -6.841568     -1.457343      4.800092
  C      -7.986494     -0.680958      4.570695
  C      -7.797315      0.653830      4.273777
  N      -6.617435      1.254668      4.234660
  C      -5.492531      0.547903      4.497629
  C      -5.606966     -0.851039      4.761842
  C      -7.670506     -4.678051      8.465164
  H     -13.538025      3.567864      8.622304
  H     -13.333063      3.376730     10.375032
  H     -13.534826      4.999913      9.676185
  H     -11.581678      2.127201      9.093606
  H     -10.008977      0.637435      8.365419
  H      -7.626991      0.089645      7.962782
  H      -5.657045      6.377581      8.930524
  H      -7.370965      6.005838      8.520834
  H      -7.965070      5.078054      6.363946
  H      -7.260684      4.128831      4.180940
  H      -3.818919      5.256352      7.520194
  H      -8.905213      4.610680      9.554231
  H       4.288529     -2.453915      6.384866
  H       3.263525     -1.461332      7.444906
  H       3.331766     -3.224749      7.666177
  H       2.990814     -4.372606      5.481615
  H       2.590529     -5.882367      3.784053
  H       1.046389     -6.753642      2.050458
  H      -1.753638     -3.241835      0.753249
  H      -3.219490     -4.091465      1.276907
  H      -5.312742     -2.878952      1.057086
  H      -6.494855     -0.667042      1.066881
  H      -1.646874     -0.732279      1.636963
  H      -0.226621     -2.765124      4.673513
  H      -8.672362     -7.562627     13.291647
  H      -7.709231     -6.080622     13.091869
  H      -9.450684     -6.057670     12.750561
  H      -8.156988     -5.053568     10.876671
  H      -7.847892     -8.052315      8.714135
  H      -7.379199     -7.828227      6.283772
  H      -7.775469     -3.374353      4.534722
  H      -6.037142     -3.443466      4.870676
  H      -8.974733     -1.114680      4.603569
  H      -8.647602      1.298568      4.046156
  H      -4.719606     -1.464131      4.882980
  H      -7.745837     -3.767859      9.051819
  N      -3.672086      4.652273      2.091585
  H      -3.924847      5.533522      2.543782
  H      -4.304382      4.548475      1.296556
  H      -2.741624      4.799885      1.693560
  N      -5.576330      2.587235      2.403233
  N      -6.709374      2.400743      1.788854
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.039181318984
  N      -3.096777      4.116348      5.035643
  Mo     -3.760011      2.997676      3.435277
  N      -4.333982      1.231174      4.513819
  C      -3.207853      0.435784      4.971583
  C      -2.054852      1.338239      5.353870
  N      -1.666520      2.235900      4.251401
  C      -0.883485      3.371594      4.777971
  C      -1.799647      4.259390      5.629236
  C      -0.905154      1.507631      3.216928
  C      -1.512694      1.837786      1.852968
  N      -2.949712      1.703584      1.920936
  H      -1.449529      5.304784      5.583776
  H      -1.792555      3.954212      6.690517
  H      -0.523736      3.951023      3.918755
  H      -0.019768      3.012248      5.359972
  H      -1.064704      1.207991      1.067129
  H      -1.289131      2.887767      1.609151
  H      -0.993431      0.432814      3.401255
  H       0.161500      1.770685      3.245400
  H      -3.462034     -0.140243      5.878293
  H      -2.900186     -0.304986      4.209417
  H      -2.394480      1.947291      6.198350
  H      -1.194950      0.730364      5.681969
  C     -13.133556      3.987284      9.415336
  C     -11.631727      4.135798      9.282543
  O     -11.053124      5.217604      9.328767
  N     -10.989855      2.929856      9.099560
  C      -9.620834      2.674458      8.924826
  C      -9.239275      1.392524      8.497096
  C      -7.901726      1.077414      8.295450
  C      -6.943575      2.049788      8.543637
  F      -5.641876      1.752145      8.308925
  C      -7.282568      3.333285      8.983040
  C      -6.208802      4.340976      9.267448
  O      -5.244852      4.076106      9.969143
  C      -6.333032      5.663235      8.513077
  C      -5.916883      5.272919      7.114605
  C      -6.896134      4.970741      6.147686
  C      -6.506638      4.440848      4.926164
  N      -5.227565      4.208126      4.634011
  C      -4.265841      4.511284      5.554565
  C      -4.571003      5.067421      6.807682
  C      -8.633937      3.637739      9.167664
  C       3.309982     -2.433738      6.950755
  C       2.150280     -2.581730      5.987696
  O       1.295581     -1.715616      5.822368
  N       2.165410     -3.784606      5.313022
  C       1.270980     -4.255911      4.341749
  C       1.622373     -5.393461      3.596431
  C       0.769217     -5.884198      2.615874
  C      -0.426927     -5.228081      2.358348
  F      -1.242039     -5.735018      1.398505
  C      -0.815447     -4.101600      3.089974
  C      -2.076495     -3.336450      2.882861
  O      -2.613614     -2.772586      3.827894
  C      -2.624332     -3.215057      1.461582
  C      -3.412074     -1.936581      1.336564
  C      -4.802451     -1.943563      1.181519
  C      -5.449534     -0.714625      1.208584
  N      -4.832710      0.443995      1.409920
  C      -3.498771      0.485356      1.604642
  C      -2.755274     -0.721392      1.495297
  C       0.043080     -3.641741      4.096390
  C      -8.468741     -6.707435     12.722299
  C      -8.203241     -7.094456     11.281954
  O      -8.139737     -8.256453     10.894529
  N      -8.043076     -5.999750     10.457068
  C      -7.789281     -5.956151      9.080172
  C      -7.683404     -7.104979      8.277315
  C      -7.432471     -6.971624      6.918124
  C      -7.286550     -5.713809      6.349482
  F      -7.044341     -5.667445      5.014265
  C      -7.386404     -4.542487      7.114271
  C      -7.253513     -3.139517      6.615510
  O      -7.373590     -2.201042      7.396931
  C      -6.972186     -2.911818      5.136049
  C      -6.856728     -1.447004      4.821446
  C      -8.006321     -0.674124      4.603143
  C      -7.824422      0.668708      4.312403
  N      -6.644301      1.274186      4.267259
  C      -5.515852      0.567490      4.514080
  C      -5.620673     -0.834130      4.774959
  C      -7.639977     -4.703264      8.484336
  H     -13.554670      3.537829      8.509448
  H     -13.378685      3.346401     10.268979
  H     -13.577789      4.972589      9.566186
  H     -11.586548      2.112325      9.015460
  H      -9.995597      0.632425      8.313134
  H      -7.598773      0.090417      7.947445
  H      -5.647977      6.393774      8.954146
  H      -7.361423      6.034855      8.514832
  H      -7.947781      5.134249      6.360022
  H      -7.242596      4.187449      4.165819
  H      -3.790741      5.262606      7.538077
  H      -8.925238      4.619794      9.520370
  H       4.261566     -2.467710      6.409073
  H       3.226432     -1.475989      7.466997
  H       3.299081     -3.243286      7.688305
  H       2.960864     -4.390603      5.492020
  H       2.566356     -5.899335      3.786167
  H       1.024336     -6.769472      2.040874
  H      -1.796606     -3.239681      0.742372
  H      -3.263994     -4.087768      1.274017
  H      -5.356389     -2.871312      1.068206
  H      -6.537382     -0.648219      1.085304
  H      -1.675227     -0.725678      1.625229
  H      -0.261699     -2.779101      4.674932
  H      -8.588226     -7.613236     13.319122
  H      -7.633677     -6.120808     13.120342
  H      -9.381560     -6.106103     12.793086
  H      -8.105408     -5.088689     10.902305
  H      -7.796492     -8.086376      8.721651
  H      -7.347329     -7.847740      6.281777
  H      -7.783513     -3.370432      4.555406
  H      -6.039971     -3.431159      4.877246
  H      -8.995256     -1.113166      4.639428
  H      -8.682338      1.311696      4.095180
  H      -4.728033     -1.446232      4.884794
  H      -7.715916     -3.793309      9.076859
  N      -3.627269      4.700032      2.090740
  H      -3.866571      5.582857      2.551155
  H      -4.261248      4.608969      1.293920
  H      -2.693631      4.840502      1.691809
  N      -5.570131      2.672589      2.406754
  N      -6.592495      2.571455      1.870973
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.053075003093
  N      -3.074362      4.118673      5.027145
  Mo     -3.776918      3.010960      3.426554
  N      -4.365179      1.252667      4.528425
  C      -3.244065      0.427987      4.964472
  C      -2.075881      1.308158      5.335071
  N      -1.690843      2.205918      4.225226
  C      -0.879863      3.328818      4.749706
  C      -1.770615      4.227244      5.613139
  C      -0.951190      1.467021      3.175824
  C      -1.567488      1.811285      1.821477
  N      -3.009075      1.699619      1.906887
  H      -1.394005      5.265417      5.574028
  H      -1.763342      3.915549      6.673581
  H      -0.514901      3.902989      3.887397
  H      -0.015570      2.947602      5.319494
  H      -1.137796      1.175105      1.028650
  H      -1.322920      2.858055      1.574042
  H      -1.056446      0.392175      3.361159
  H       0.121722      1.711941      3.200222
  H      -3.491029     -0.149577      5.872610
  H      -2.959941     -0.317537      4.195679
  H      -2.389675      1.923895      6.186260
  H      -1.215205      0.690464      5.647166
  C     -13.103930      3.950024      9.195148
  C     -11.597469      4.109938      9.118424
  O     -11.032193      5.198954      9.190734
  N     -10.934901      2.913672      8.957914
  C      -9.555493      2.674383      8.832187
  C      -9.148310      1.394974      8.418516
  C      -7.800726      1.088677      8.265475
  C      -6.860549      2.070482      8.547790
  F      -5.549999      1.782670      8.362528
  C      -7.226421      3.353620      8.970722
  C      -6.170941      4.374522      9.280713
  O      -5.218808      4.113818     10.002295
  C      -6.281601      5.699885      8.525532
  C      -5.866603      5.323071      7.121300
  C      -6.855766      5.044908      6.154919
  C      -6.483854      4.512433      4.926692
  N      -5.206684      4.255426      4.633128
  C      -4.234687      4.541033      5.554192
  C      -4.521567      5.097774      6.810340
  C      -8.587118      3.648640      9.106973
  C       3.225091     -2.408190      7.042625
  C       2.075010     -2.563646      6.067283
  O       1.207958     -1.708000      5.908106
  N       2.109746     -3.757777      5.376419
  C       1.226772     -4.228500      4.391321
  C       1.603336     -5.352223      3.634761
  C       0.766002     -5.846014      2.640072
  C      -0.438939     -5.205016      2.381361
  F      -1.238341     -5.711996      1.406395
  C      -0.852473     -4.094086      3.122648
  C      -2.126363     -3.343509      2.915203
  O      -2.668950     -2.795036      3.866648
  C      -2.682033     -3.218003      1.495369
  C      -3.479484     -1.945567      1.366450
  C      -4.871888     -1.960885      1.235552
  C      -5.527459     -0.732215      1.265304
  N      -4.912918      0.435077      1.438163
  C      -3.572854      0.479352      1.603100
  C      -2.825791     -0.724897      1.500648
  C      -0.009986     -3.630100      4.142913
  C      -8.307756     -6.869194     12.719629
  C      -8.090241     -7.212378     11.258918
  O      -8.044072     -8.364672     10.837212
  N      -7.952066     -6.098627     10.457466
  C      -7.741727     -6.022388      9.072729
  C      -7.665164     -7.152732      8.238280
  C      -7.456255     -6.983979      6.874371
  C      -7.324221     -5.710554      6.335112
  F      -7.123290     -5.626755      4.994322
  C      -7.396206     -4.558707      7.132058
  C      -7.273120     -3.139933      6.662754
  O      -7.366494     -2.225802      7.475292
  C      -7.035178     -2.871580      5.181180
  C      -6.919871     -1.402291      4.885131
  C      -8.068266     -0.616417      4.711456
  C      -7.881460      0.736026      4.448280
  N      -6.695021      1.334224      4.379373
  C      -5.566118      0.604853      4.565531
  C      -5.676022     -0.800530      4.808348
  C      -7.607079     -4.754297      8.505129
  H     -13.491445      3.498584      8.272060
  H     -13.379951      3.303322     10.038452
  H     -13.559795      4.934042      9.331945
  H     -11.519796      2.089588      8.852277
  H      -9.894687      0.628528      8.205947
  H      -7.478278      0.102664      7.926568
  H      -5.598243      6.424139      8.983774
  H      -7.310183      6.078525      8.520363
  H      -7.905979      5.223908      6.374604
  H      -7.226219      4.269536      4.166974
  H      -3.733864      5.270285      7.541495
  H      -8.901041      4.632516      9.441985
  H       4.185480     -2.420435      6.509995
  H       3.119427     -1.456210      7.569077
  H       3.224376     -3.227631      7.773363
  H       2.912821     -4.354487      5.554411
  H       2.556698     -5.845474      3.826699
  H       1.041245     -6.722052      2.055645
  H      -1.856859     -3.242655      0.770121
  H      -3.314887     -4.099438      1.311938
  H      -5.423754     -2.895355      1.146139
  H      -6.618536     -0.678502      1.172453
  H      -1.742353     -0.724766      1.617023
  H      -0.334244     -2.778039      4.730738
  H      -8.410959     -7.795250     13.291047
  H      -7.457559     -6.295374     13.111760
  H      -9.217046     -6.265867     12.842061
  H      -7.996879     -5.199007     10.928560
  H      -7.767862     -8.146180      8.663228
  H      -7.393657     -7.845160      6.211386
  H      -7.865843     -3.320372      4.616149
  H      -6.115177     -3.395656      4.882551
  H      -9.064667     -1.049879      4.763000
  H      -8.743914      1.389506      4.274514
  H      -4.787392     -1.426507      4.875558
  H      -7.661125     -3.857306      9.123866
  N      -3.561129      4.749492      2.079763
  H      -3.771173      5.632792      2.554373
  H      -4.197946      4.689236      1.281490
  H      -2.624506      4.869918      1.678527
  N      -5.593802      2.812065      2.403049
  N      -6.567514      2.810900      1.912791
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.063879949736
  N      -3.065029      4.124040      5.006612
  Mo     -3.802162      3.007320      3.420151
  N      -4.384106      1.267340      4.556332
  C      -3.263540      0.423721      4.967356
  C      -2.082607      1.292580      5.318207
  N      -1.714044      2.187529      4.195458
  C      -0.884697      3.309139      4.703881
  C      -1.754056      4.215347      5.577803
  C      -0.994042      1.441744      3.132591
  C      -1.632117      1.787036      1.788656
  N      -3.074822      1.679291      1.901966
  H      -1.362053      5.248879      5.538221
  H      -1.738042      3.902713      6.638584
  H      -0.526154      3.874600      3.832103
  H      -0.013257      2.920284      5.258852
  H      -1.218914      1.146838      0.989399
  H      -1.381397      2.831036      1.530698
  H      -1.101807      0.366778      3.325000
  H       0.081280      1.681163      3.146117
  H      -3.497259     -0.154682      5.878754
  H      -3.001840     -0.325403      4.193482
  H      -2.371833      1.915405      6.173719
  H      -1.215672      0.673868      5.613015
  C     -13.031713      3.863204      8.941428
  C     -11.524900      4.046959      8.931264
  O     -10.983736      5.145378      9.033803
  N     -10.833920      2.864740      8.797529
  C      -9.445307      2.651084      8.728955
  C      -9.000895      1.378729      8.332552
  C      -7.643358      1.092639      8.237072
  C      -6.731383      2.089077      8.558567
  F      -5.410333      1.820379      8.429835
  C      -7.135666      3.367971      8.960372
  C      -6.111496      4.413034      9.294190
  O      -5.168534      4.171687     10.033969
  C      -6.229161      5.735170      8.532909
  C      -5.825084      5.365495      7.122886
  C      -6.825776      5.094487      6.166012
  C      -6.472927      4.551506      4.935766
  N      -5.199432      4.280233      4.633688
  C      -4.215324      4.564870      5.545239
  C      -4.483607      5.129087      6.801268
  C      -8.505770      3.642479      9.039221
  C       3.185564     -2.347500      7.102882
  C       2.033622     -2.513251      6.130264
  O       1.153358     -1.670119      5.984589
  N       2.081001     -3.700828      5.428795
  C       1.200694     -4.177692      4.442668
  C       1.598528     -5.288819      3.677333
  C       0.770276     -5.793415      2.680178
  C      -0.447828     -5.174875      2.429019
  F      -1.238260     -5.689644      1.449833
  C      -0.883696     -4.078826      3.178750
  C      -2.175373     -3.352993      2.977801
  O      -2.720829     -2.815957      3.934059
  C      -2.745571     -3.235917      1.562565
  C      -3.551750     -1.970087      1.430765
  C      -4.946771     -1.988775      1.335924
  C      -5.605626     -0.759815      1.368558
  N      -4.991541      0.413917      1.504029
  C      -3.644559      0.456141      1.626466
  C      -2.897540     -0.747236      1.529341
  C      -0.049146     -3.601714      4.200898
  C      -8.180337     -7.047038     12.688069
  C      -8.028431     -7.339980     11.207486
  O      -8.023310     -8.477291     10.745708
  N      -7.899378     -6.203357     10.438420
  C      -7.742207     -6.084745      9.048677
  C      -7.720046     -7.187837      8.174642
  C      -7.561147     -6.975129      6.809601
  C      -7.426163     -5.685688      6.309804
  F      -7.275667     -5.557149      4.965609
  C      -7.445191     -4.560815      7.147048
  C      -7.312831     -3.126237      6.720758
  O      -7.358063     -2.243207      7.569512
  C      -7.125640     -2.808264      5.241661
  C      -6.990157     -1.334743      4.974577
  C      -8.125354     -0.518920      4.859756
  C      -7.914801      0.838093      4.625353
  N      -6.716789      1.412318      4.522958
  C      -5.600373      0.645544      4.637726
  C      -5.733779     -0.761487      4.858986
  C      -7.605674     -4.800142      8.519868
  H     -13.373979      3.408461      8.000388
  H     -13.337354      3.207726      9.769641
  H     -13.507638      4.840960      9.061473
  H     -11.399361      2.030359      8.667272
  H      -9.727390      0.601323      8.085826
  H      -7.293007      0.112426      7.908309
  H      -5.551365      6.463544      8.995208
  H      -7.260857      6.109932      8.530202
  H      -7.873729      5.280594      6.397071
  H      -7.224207      4.304641      4.185102
  H      -3.687055      5.291218      7.526839
  H      -8.850197      4.625269      9.350348
  H       4.146538     -2.340272      6.567966
  H       3.065134     -1.400618      7.637261
  H       3.203382     -3.173310      7.828529
  H       2.894205     -4.286186      5.599277
  H       2.564033     -5.763439      3.863993
  H       1.063169     -6.660585      2.088694
  H      -1.926969     -3.264902      0.828415
  H      -3.371638     -4.126122      1.389681
  H      -5.499499     -2.926746      1.277781
  H      -6.698136     -0.714356      1.310503
  H      -1.811168     -0.745117      1.622473
  H      -0.390174     -2.758549      4.794996
  H      -8.279579     -7.993119     13.228316
  H      -7.303528     -6.503231     13.068512
  H      -9.071706     -6.429953     12.871965
  H      -7.907773     -5.319711     10.941288
  H      -7.825173     -8.193835      8.571256
  H      -7.540687     -7.814674      6.114783
  H      -7.984900     -3.230055      4.696208
  H      -6.231445     -3.347173      4.891074
  H      -9.133175     -0.931692      4.936630
  H      -8.770335      1.514303      4.506598
  H      -4.859658     -1.412083      4.874029
  H      -7.618181     -3.922957      9.170848
  N      -3.516172      4.765014      2.064502
  H      -3.703667      5.649002      2.547614
  H      -4.156175      4.726766      1.266993
  H      -2.578111      4.867344      1.660307
  N      -5.620291      2.903697      2.405976
  N      -6.628519      2.969120      1.911811
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.070345158912
  N      -3.074811      4.152861      4.982513
  Mo     -3.832081      3.003876      3.417463
  N      -4.379941      1.291690      4.598107
  C      -3.257821      0.444210      4.998135
  C      -2.073457      1.317576      5.321554
  N      -1.732198      2.204664      4.176829
  C      -0.898534      3.339386      4.658366
  C      -1.757707      4.246733      5.537194
  C      -1.024536      1.450646      3.106215
  C      -1.688137      1.780074      1.770897
  N      -3.130151      1.663649      1.909704
  H      -1.363400      5.280028      5.492495
  H      -1.727614      3.938521      6.599841
  H      -0.554824      3.893291      3.772291
  H      -0.014463      2.958343      5.199452
  H      -1.284620      1.137437      0.967855
  H      -1.442235      2.821702      1.496897
  H      -1.121218      0.376989      3.316169
  H       0.049751      1.697322      3.107244
  H      -3.480045     -0.129895      5.915699
  H      -3.009287     -0.311341      4.226616
  H      -2.344441      1.953346      6.173922
  H      -1.193402      0.711569      5.604325
  C     -12.936766      3.630559      8.694834
  C     -11.438152      3.874565      8.754001
  O     -10.950104      4.999009      8.866508
  N     -10.691948      2.721207      8.671116
  C      -9.291795      2.564514      8.666805
  C      -8.782175      1.303815      8.311950
  C      -7.411816      1.067513      8.279838
  C      -6.551478      2.102775      8.622189
  F      -5.217168      1.879307      8.551971
  C      -7.021396      3.373926      8.979022
  C      -6.054351      4.472021      9.314094
  O      -5.116411      4.288601     10.078186
  C      -6.213803      5.776989      8.527403
  C      -5.819442      5.406451      7.114458
  C      -6.827672      5.120638      6.169669
  C      -6.486039      4.562042      4.941792
  N      -5.212364      4.295005      4.632653
  C      -4.220939      4.598932      5.531619
  C      -4.478221      5.174427      6.783880
  C      -8.404369      3.598283      8.994511
  C       3.197109     -2.314850      7.102515
  C       2.033091     -2.482764      6.142724
  O       1.149532     -1.639494      6.009846
  N       2.071633     -3.670123      5.438283
  C       1.180540     -4.148754      4.460694
  C       1.583281     -5.256756      3.691381
  C       0.753515     -5.770733      2.699784
  C      -0.473382     -5.164046      2.460529
  F      -1.266492     -5.686485      1.486235
  C      -0.916886     -4.074292      3.215234
  C      -2.223905     -3.366236      3.022388
  O      -2.769012     -2.835864      3.983251
  C      -2.807813     -3.255220      1.611809
  C      -3.616902     -1.992498      1.479391
  C      -5.013348     -2.008361      1.412151
  C      -5.670291     -0.776295      1.448436
  N      -5.053937      0.399800      1.564749
  C      -3.703298      0.434936      1.656465
  C      -2.958275     -0.768305      1.554286
  C      -0.078279     -3.583674      4.230160
  C      -8.196809     -7.132793     12.671550
  C      -8.074982     -7.396587     11.181566
  O      -8.099934     -8.527099     10.698783
  N      -7.936784     -6.247630     10.431264
  C      -7.799317     -6.103419      9.039690
  C      -7.808724     -7.188249      8.140953
  C      -7.666975     -6.946349      6.777718
  C      -7.518697     -5.647266      6.305412
  F      -7.386684     -5.490322      4.961603
  C      -7.506792     -4.540370      7.167799
  C      -7.357579     -3.093112      6.774681
  O      -7.378019     -2.235082      7.650276
  C      -7.185941     -2.735641      5.303568
  C      -7.028605     -1.261261      5.056149
  C      -8.147559     -0.419883      4.964456
  C      -7.911823      0.936158      4.730951
  N      -6.703912      1.487935      4.611911
  C      -5.606068      0.690713      4.708876
  C      -5.760060     -0.713064      4.923831
  C      -7.649781     -4.808833      8.537530
  H     -13.217975      3.148775      7.745482
  H     -13.259907      2.973234      9.516722
  H     -13.454665      4.591650      8.777145
  H     -11.216663      1.861752      8.530235
  H      -9.468572      0.496058      8.042809
  H      -7.014437      0.096245      7.976644
  H      -5.555962      6.529210      8.982056
  H      -7.256046      6.126321      8.528406
  H      -7.875733      5.302022      6.409864
  H      -7.241523      4.294664      4.201828
  H      -3.674615      5.342426      7.502091
  H      -8.799553      4.575449      9.262219
  H       4.154617     -2.305685      6.558652
  H       3.078797     -1.367386      7.637966
  H       3.228330     -3.140943      7.829386
  H       2.888566     -4.253561      5.599172
  H       2.557143     -5.720452      3.870051
  H       1.051736     -6.635566      2.105270
  H      -1.995031     -3.290890      0.870411
  H      -3.429573     -4.151691      1.447124
  H      -5.570079     -2.946535      1.371913
  H      -6.764422     -0.733256      1.406277
  H      -1.869679     -0.767817      1.627817
  H      -0.422529     -2.740581      4.824706
  H      -8.305287     -8.089988     13.191622
  H      -7.303978     -6.612756     13.051824
  H      -9.072741     -6.501577     12.886882
  H      -7.921276     -5.374279     10.952286
  H      -7.924233     -8.201257      8.518386
  H      -7.670718     -7.770996      6.063012
  H      -8.058064     -3.138693      4.761674
  H      -6.309900     -3.288448      4.926326
  H      -9.164224     -0.810395      5.057094
  H      -8.758170      1.628861      4.635716
  H      -4.897181     -1.382384      4.917937
  H      -7.637949     -3.945349      9.208674
  N      -3.476162      4.782985      2.044275
  H      -3.652046      5.664674      2.537075
  H      -4.117605      4.758044      1.246641
  H      -2.536527      4.876630      1.639829
  N      -5.645913      2.968620      2.431878
  N      -6.664120      3.096082      1.959836
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.074643389733
  N      -3.096487      4.175880      4.962045
  Mo     -3.861121      2.999377      3.409753
  N      -4.390574      1.317141      4.618284
  C      -3.275706      0.464101      5.015246
  C      -2.085288      1.334892      5.325269
  N      -1.758386      2.215529      4.168263
  C      -0.923524      3.358094      4.632155
  C      -1.777828      4.267600      5.511275
  C      -1.056860      1.455124      3.095408
  C      -1.733287      1.774105      1.763851
  N      -3.172840      1.653660      1.915181
  H      -1.379826      5.299602      5.468744
  H      -1.742527      3.959342      6.574175
  H      -0.587655      3.901980      3.737032
  H      -0.032609      2.983128      5.165687
  H      -1.335842      1.129244      0.959543
  H      -1.489843      2.812705      1.478690
  H      -1.146855      0.383340      3.317215
  H       0.016201      1.705657      3.091106
  H      -3.501823     -0.106773      5.934187
  H      -3.035894     -0.295117      4.244641
  H      -2.344079      1.979641      6.174000
  H      -1.199385      0.735193      5.600915
  C     -12.810072      3.390068      8.496915
  C     -11.324046      3.685233      8.609324
  O     -10.880286      4.829341      8.718267
  N     -10.535207      2.558676      8.580686
  C      -9.130735      2.456745      8.631139
  C      -8.560161      1.209028      8.328796
  C      -7.182312      1.027377      8.351783
  C      -6.374027      2.103939      8.695351
  F      -5.029771      1.927655      8.675091
  C      -6.906254      3.365218      8.998926
  C      -6.001784      4.517419      9.324273
  O      -5.067375      4.399771     10.105996
  C      -6.216959      5.801909      8.515279
  C      -5.834913      5.433027      7.099661
  C      -6.844939      5.137619      6.161491
  C      -6.506185      4.569438      4.936830
  N      -5.232565      4.306847      4.625013
  C      -4.239578      4.624576      5.515334
  C      -4.494525      5.206253      6.764358
  C      -8.297093      3.533577      8.959053
  C       3.168166     -2.292429      7.118442
  C       2.001636     -2.464877      6.162838
  O       1.112820     -1.625653      6.034779
  N       2.041051     -3.650654      5.456565
  C       1.147131     -4.128635      4.482043
  C       1.554608     -5.231471      3.707414
  C       0.725689     -5.748961      2.717422
  C      -0.506573     -5.149528      2.487137
  F      -1.300770     -5.674200      1.514450
  C      -0.955337     -4.066329      3.247797
  C      -2.272232     -3.372717      3.060409
  O      -2.820705     -2.851059      4.023914
  C      -2.861073     -3.266069      1.651907
  C      -3.669501     -2.004311      1.518129
  C      -5.066491     -2.014367      1.468759
  C      -5.719073     -0.779655      1.503524
  N      -5.099750      0.396127      1.606733
  C      -3.747224      0.422773      1.678724
  C      -3.005685     -0.780441      1.574967
  C      -0.115914     -3.570046      4.259729
  C      -8.207428     -7.164491     12.651905
  C      -8.106225     -7.405753     11.156871
  O      -8.149346     -8.529646     10.657927
  N      -7.964150     -6.247704     10.422012
  C      -7.840502     -6.085450      9.030984
  C      -7.868657     -7.157935      8.118092
  C      -7.739001     -6.898023      6.756783
  C      -7.584567     -5.593752      6.301504
  F      -7.465170     -5.417884      4.958459
  C      -7.554299     -4.499066      7.178442
  C      -7.396377     -3.046109      6.804065
  O      -7.401823     -2.199743      7.692210
  C      -7.234304     -2.671114      5.339167
  C      -7.064641     -1.198056      5.103579
  C      -8.172607     -0.342482      5.023807
  C      -7.921948      1.011184      4.789642
  N      -6.709770      1.548775      4.658668
  C      -5.623829      0.734634      4.745263
  C      -5.789913     -0.664281      4.961439
  C      -7.685064     -4.784988      8.545669
  H     -13.039542      2.880772      7.548308
  H     -13.145894      2.738144      9.317632
  H     -13.360118      4.335378      8.539308
  H     -11.022242      1.677154      8.441237
  H      -9.202844      0.369188      8.052539
  H      -6.743160      0.064664      8.082996
  H      -5.579694      6.579685      8.955357
  H      -7.269019      6.120469      8.530209
  H      -7.892736      5.314621      6.404744
  H      -7.261717      4.287258      4.203412
  H      -3.688738      5.377769      7.478850
  H      -8.740721      4.501500      9.178761
  H       4.124467     -2.278347      6.573249
  H       3.045705     -1.346149      7.654424
  H       3.207810     -3.118393      7.844548
  H       2.860593     -4.231525      5.612955
  H       2.532752     -5.687102      3.880724
  H       1.027696     -6.609492      2.119462
  H      -2.050142     -3.307143      0.909185
  H      -3.479955     -4.164843      1.489322
  H      -5.627964     -2.949701      1.440370
  H      -6.813369     -0.735894      1.467122
  H      -1.916374     -0.781409      1.635593
  H      -0.462244     -2.729220      4.855982
  H      -8.319986     -8.129100     13.156458
  H      -7.305787     -6.659745     13.031089
  H      -9.072696     -6.527114     12.889541
  H      -7.934089     -5.382450     10.955481
  H      -7.988917     -8.174383      8.483963
  H      -7.757213     -7.712234      6.031028
  H      -8.112554     -3.065345      4.800001
  H      -6.370506     -3.232660      4.946350
  H      -9.192786     -0.717992      5.127875
  H      -8.761885      1.713058      4.709090
  H      -4.933480     -1.341579      4.947470
  H      -7.658776     -3.931262      9.228086
  N      -3.418082      4.796122      2.034429
  H      -3.587151      5.671032      2.540235
  H      -4.053374      4.788658      1.231666
  H      -2.473347      4.878826      1.641872
  N      -5.655959      3.029521      2.433358
  N      -6.669906      3.210795      1.967695
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.077529669174
  N      -3.122390      4.198665      4.966465
  Mo     -3.887751      3.002089      3.419349
  N      -4.411921      1.343162      4.637633
  C      -3.303604      0.485238      5.034783
  C      -2.106810      1.349071      5.342654
  N      -1.785660      2.227591      4.182316
  C      -0.951685      3.374109      4.636820
  C      -1.804231      4.283220      5.517212
  C      -1.086026      1.465220      3.108183
  C      -1.765941      1.781644      1.777197
  N      -3.203528      1.660153      1.932168
  H      -1.401756      5.313740      5.484727
  H      -1.769535      3.967739      6.578302
  H      -0.621319      3.913438      3.737039
  H      -0.056036      3.003986      5.165496
  H      -1.370975      1.136938      0.971552
  H      -1.522555      2.818625      1.488317
  H      -1.173275      0.394171      3.333725
  H      -0.013474      1.717034      3.102963
  H      -3.538299     -0.086160      5.950746
  H      -3.066740     -0.273100      4.261952
  H      -2.358300      1.996266      6.191384
  H      -1.219993      0.749000      5.612659
  C     -12.677804      3.161525      8.263156
  C     -11.209945      3.505601      8.443251
  O     -10.810551      4.664980      8.563643
  N     -10.384186      2.405955      8.459811
  C      -8.980708      2.350965      8.570632
  C      -8.358458      1.119934      8.308345
  C      -6.978525      0.985876      8.387638
  C      -6.217681      2.091933      8.748439
  F      -4.867967      1.957110      8.780158
  C      -6.802470      3.338722      9.013517
  C      -5.960171      4.533658      9.349062
  O      -5.033140      4.468361     10.145732
  C      -6.229628      5.803972      8.533134
  C      -5.860907      5.445508      7.112538
  C      -6.870775      5.149385      6.176473
  C      -6.530768      4.577466      4.953957
  N      -5.257248      4.320065      4.639424
  C      -4.263402      4.644604      5.523615
  C      -4.521238      5.223543      6.773416
  C      -8.195889      3.458127      8.914791
  C       3.114136     -2.309529      7.131389
  C       1.949429     -2.476234      6.173669
  O       1.059651     -1.637074      6.050788
  N       1.990814     -3.656079      5.458412
  C       1.098810     -4.126119      4.478734
  C       1.511712     -5.218449      3.692375
  C       0.686049     -5.730266      2.697212
  C      -0.549540     -5.134857      2.474704
  F      -1.341905     -5.654472      1.497806
  C      -1.003860     -4.062602      3.247407
  C      -2.327056     -3.379628      3.067713
  O      -2.880739     -2.873875      4.036239
  C      -2.913388     -3.260586      1.659265
  C      -3.716498     -1.995092      1.533623
  C      -5.113678     -1.996364      1.494520
  C      -5.759872     -0.758815      1.534635
  N      -5.135354      0.413779      1.638988
  C      -3.781105      0.430882      1.700838
  C      -3.045765     -0.774067      1.587944
  C      -0.166581     -3.571200      4.263199
  C      -8.191164     -7.126470     12.672891
  C      -8.105636     -7.366016     11.177231
  O      -8.158705     -8.489112     10.677575
  N      -7.965428     -6.207781     10.442824
  C      -7.853760     -6.044270      9.051280
  C      -7.891828     -7.115696      8.138079
  C      -7.773405     -6.855151      6.776069
  C      -7.620305     -5.551265      6.320571
  F      -7.512439     -5.374719      4.976511
  C      -7.580317     -4.457373      7.197838
  C      -7.422563     -3.004614      6.824244
  O      -7.419885     -2.157624      7.712946
  C      -7.267697     -2.628400      5.360766
  C      -7.096601     -1.156108      5.130280
  C      -8.200859     -0.297509      5.047769
  C      -7.945669      1.054159      4.809920
  N      -6.732619      1.587552      4.677663
  C      -5.649917      0.770683      4.769469
  C      -5.820922     -0.625572      4.988519
  C      -7.699845     -4.743700      8.565887
  H     -12.846413      2.639809      7.308974
  H     -13.031361      2.503769      9.071149
  H     -13.258417      4.088975      8.272980
  H     -10.835076      1.507495      8.308226
  H      -8.958260      0.256568      8.012633
  H      -6.506606      0.033427      8.141508
  H      -5.609701      6.602938      8.959470
  H      -7.289518      6.092820      8.571031
  H      -7.918676      5.322313      6.420666
  H      -7.285971      4.287230      4.223757
  H      -3.715223      5.394098      7.487590
  H      -8.679865      4.413327      9.098542
  H       4.071027     -2.290571      6.588260
  H       2.989480     -1.367547      7.673894
  H       3.154314     -3.140483      7.851115
  H       2.810762     -4.237361      5.610681
  H       2.492364     -5.669373      3.860859
  H       0.992220     -6.582772      2.090801
  H      -2.100673     -3.299968      0.918946
  H      -3.533602     -4.155994      1.485801
  H      -5.681249     -2.927490      1.465706
  H      -6.853812     -0.710705      1.497763
  H      -1.956294     -0.778625      1.640164
  H      -0.516038     -2.737445      4.866598
  H      -8.302953     -8.091294     13.176624
  H      -7.284335     -6.626019     13.044131
  H      -9.050584     -6.485579     12.920328
  H      -7.927448     -5.343418     10.977076
  H      -8.011113     -8.131631      8.504662
  H      -7.799576     -7.668550      6.050260
  H      -8.146360     -3.022747      4.822482
  H      -6.408743     -3.192474      4.961266
  H      -9.222074     -0.667620      5.154755
  H      -8.783816      1.758017      4.730099
  H      -4.966026     -1.303336      4.978077
  H      -7.666069     -3.890855      9.248388
  N      -3.358026      4.813314      2.059393
  H      -3.525827      5.677612      2.582280
  H      -3.982980      4.827008      1.248806
  H      -2.405860      4.885761      1.685782
  N      -5.658107      3.087082      2.436170
  N      -6.659557      3.305106      1.960510
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.079589039552
  N      -3.146470      4.221590      4.965102
  Mo     -3.914598      3.007588      3.423830
  N      -4.445002      1.366761      4.643165
  C      -3.341299      0.504990      5.044355
  C      -2.136305      1.360060      5.351539
  N      -1.814108      2.236144      4.190174
  C      -0.979455      3.384226      4.636371
  C      -1.828538      4.294712      5.518480
  C      -1.116116      1.471198      3.116448
  C      -1.794237      1.788285      1.784729
  N      -3.230864      1.669791      1.940086
  H      -1.419251      5.322722      5.496758
  H      -1.797023      3.970314      6.577195
  H      -0.654384      3.920427      3.732770
  H      -0.079824      3.018303      5.161180
  H      -1.401136      1.142209      0.979405
  H      -1.547727      2.823546      1.494172
  H      -1.205202      0.400542      3.342324
  H      -0.043046      1.720610      3.111286
  H      -3.584860     -0.064589      5.958801
  H      -3.105753     -0.253332      4.270505
  H      -2.381181      2.008266      6.201431
  H      -1.252880      0.753930      5.618083
  C     -12.533483      2.954914      8.058873
  C     -11.084249      3.343564      8.301041
  O     -10.723583      4.515651      8.424805
  N     -10.228483      2.267523      8.368586
  C      -8.828529      2.252073      8.536031
  C      -8.163978      1.032940      8.321532
  C      -6.783844      0.940110      8.450745
  C      -6.063583      2.073215      8.814117
  F      -4.710717      1.973852      8.890523
  C      -6.691108      3.308686      9.036227
  C      -5.902627      4.539962      9.374880
  O      -4.982517      4.522575     10.183470
  C      -6.229433      5.798065      8.557476
  C      -5.880765      5.452627      7.129125
  C      -6.893574      5.160437      6.196018
  C      -6.554870      4.587886      4.973390
  N      -5.282578      4.334580      4.652703
  C      -4.284281      4.662905      5.528927
  C      -4.543235      5.235767      6.781785
  C      -8.085236      3.385916      8.885602
  C       3.040852     -2.310363      7.166100
  C       1.883886     -2.474900      6.199386
  O       0.991911     -1.638402      6.075421
  N       1.934205     -3.650195      5.477631
  C       1.050653     -4.116105      4.488509
  C       1.474026     -5.197230      3.692495
  C       0.655936     -5.704488      2.688968
  C      -0.582940     -5.115371      2.467990
  F      -1.368122     -5.631203      1.483542
  C      -1.047307     -4.054030      3.250080
  C      -2.375430     -3.381521      3.072941
  O      -2.939214     -2.893629      4.044615
  C      -2.954798     -3.251573      1.662285
  C      -3.754063     -1.983166      1.541694
  C      -5.151236     -1.979523      1.508394
  C      -5.794054     -0.740631      1.550804
  N      -5.166779      0.429996      1.656535
  C      -3.811167      0.442332      1.712384
  C      -3.079719     -0.764047      1.594241
  C      -0.217230     -3.567535      4.273634
  C      -8.166331     -7.081730     12.691182
  C      -8.099927     -7.323104     11.195077
  O      -8.164430     -8.445741     10.696759
  N      -7.962685     -6.165887     10.458486
  C      -7.866387     -6.003705      9.066010
  C      -7.916860     -7.075952      8.154678
  C      -7.813196     -6.818009      6.791121
  C      -7.662454     -5.515503      6.331863
  F      -7.569574     -5.341264      4.986313
  C      -7.610278     -4.420543      7.207007
  C      -7.453756     -2.970522      6.828788
  O      -7.439863     -2.119695      7.714069
  C      -7.309627     -2.598324      5.363577
  C      -7.138761     -1.126059      5.132359
  C      -8.241508     -0.267014      5.038783
  C      -7.983342      1.082767      4.795000
  N      -6.769232      1.614191      4.666387
  C      -5.687175      0.799620      4.773454
  C      -5.863094     -0.595708      4.997339
  C      -7.715031     -4.704214      8.577005
  H     -12.643004      2.416117      7.103953
  H     -12.904433      2.297354      8.859130
  H     -13.141298      3.865596      8.030432
  H     -10.647687      1.354197      8.210899
  H      -8.724792      0.146413      8.017816
  H      -6.286183     -0.006278      8.234941
  H      -5.622876      6.617031      8.965839
  H      -7.295698      6.059027      8.626711
  H      -7.940942      5.330118      6.443700
  H      -7.312290      4.293422      4.247200
  H      -3.735442      5.404176      7.494561
  H      -8.602056      4.331148      9.032063
  H       4.001161     -2.285198      6.629709
  H       2.909679     -1.372326      7.713686
  H       3.078142     -3.145716      7.880577
  H       2.755051     -4.229835      5.631169
  H       2.457225     -5.642332      3.860243
  H       0.969993     -6.548741      2.075358
  H      -2.137912     -3.287120      0.926705
  H      -3.576463     -4.143327      1.476736
  H      -5.722258     -2.908254      1.478560
  H      -6.887462     -0.689596      1.511024
  H      -1.990084     -0.769767      1.641639
  H      -0.574069     -2.741947      4.883627
  H      -8.276770     -8.045251     13.197433
  H      -7.252688     -6.585293     13.050513
  H      -9.019495     -6.436440     12.947965
  H      -7.915169     -5.301295     10.991627
  H      -8.034357     -8.090951      8.524029
  H      -7.849314     -7.632385      6.067087
  H      -8.189430     -2.993751      4.828353
  H      -6.453666     -3.163350      4.959063
  H      -9.263949     -0.634660      5.143248
  H      -8.820135      1.787123      4.705934
  H      -5.009033     -1.273484      4.997272
  H      -7.671892     -3.850604      9.257712
  N      -3.308954      4.826335      2.084537
  H      -3.476673      5.679406      2.624974
  H      -3.922747      4.862045      1.265846
  H      -2.349044      4.888353      1.730884
  N      -5.662677      3.137216      2.423689
  N      -6.649892      3.373569      1.926975
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.078452716428
  N      -3.162699      4.241837      4.939518
  Mo     -3.943541      3.002277      3.417433
  N      -4.462429      1.369051      4.642694
  C      -3.352732      0.515697      5.045102
  C      -2.145764      1.375342      5.338754
  N      -1.833933      2.244689      4.169010
  C      -0.998901      3.399553      4.595957
  C      -1.840733      4.310750      5.484673
  C      -1.142511      1.475003      3.094083
  C      -1.830137      1.783730      1.765861
  N      -3.265483      1.662747      1.933185
  H      -1.428895      5.337523      5.464974
  H      -1.803706      3.982936      6.542281
  H      -0.689737      3.930918      3.683290
  H      -0.088861      3.044100      5.110519
  H      -1.442032      1.133921      0.960751
  H      -1.586530      2.817261      1.467638
  H      -1.228787      0.405629      3.325437
  H      -0.069602      1.725606      3.079727
  H      -3.591593     -0.048408      5.963863
  H      -3.116166     -0.245440      4.274305
  H      -2.382969      2.027321      6.188446
  H      -1.260252      0.771209      5.600448
  C     -12.439294      3.063160      8.043032
  C     -10.999608      3.420138      8.292851
  O     -10.615982      4.572426      8.448709
  N     -10.179942      2.339726      8.332585
  C      -8.796531      2.302073      8.500616
  C      -8.159474      1.090177      8.266896
  C      -6.793243      0.980836      8.397496
  C      -6.060523      2.087580      8.780452
  F      -4.721707      1.971739      8.852466
  C      -6.661248      3.314137      9.021491
  C      -5.869049      4.524652      9.372559
  O      -4.951069      4.489080     10.168637
  C      -6.199211      5.792511      8.577557
  C      -5.878036      5.463482      7.138055
  C      -6.900791      5.176451      6.213783
  C      -6.572981      4.592456      4.992094
  N      -5.303964      4.339450      4.657638
  C      -4.294812      4.676106      5.518695
  C      -4.545040      5.246615      6.775092
  C      -8.041018      3.408612      8.868685
  C       2.905336     -2.327187      7.300341
  C       1.774982     -2.493008      6.301420
  O       0.867416     -1.671941      6.178225
  N       1.867281     -3.650461      5.550138
  C       1.015712     -4.108674      4.528039
  C       1.478981     -5.159408      3.706843
  C       0.689843     -5.658196      2.673855
  C      -0.559164     -5.089660      2.448104
  F      -1.315421     -5.597829      1.435268
  C      -1.061532     -4.057301      3.252758
  C      -2.403043     -3.408495      3.075019
  O      -2.990726     -2.955648      4.052169
  C      -2.969661     -3.260034      1.660522
  C      -3.776468     -1.994527      1.549414
  C      -5.174502     -1.997023      1.525950
  C      -5.823140     -0.761057      1.573102
  N      -5.200372      0.412914      1.674014
  C      -3.843222      0.431711      1.717955
  C      -3.107324     -0.771904      1.596912
  C      -0.260863     -3.581307      4.305931
  C      -8.095938     -7.170549     12.677877
  C      -8.033862     -7.396195     11.177652
  O      -8.088420     -8.514471     10.669422
  N      -7.911765     -6.229577     10.449947
  C      -7.821754     -6.052488      9.057516
  C      -7.860244     -7.117221      8.137435
  C      -7.762267     -6.845536      6.774629
  C      -7.628893     -5.536447      6.324463
  F      -7.539673     -5.348839      4.979176
  C      -7.589681     -4.448346      7.208166
  C      -7.451341     -2.993741      6.838614
  O      -7.454135     -2.148567      7.727854
  C      -7.310102     -2.610560      5.373973
  C      -7.147464     -1.136074      5.142638
  C      -8.252459     -0.284307      5.034416
  C      -7.998711      1.064908      4.784507
  N      -6.787110      1.601757      4.657616
  C      -5.702982      0.796751      4.779094
  C      -5.875195     -0.597547      5.013928
  C      -7.688526     -4.745976      8.577459
  H     -12.553871      2.565670      7.082351
  H     -12.826762      2.384688      8.820924
  H     -13.017985      3.976377      8.038367
  H     -10.613697      1.444938      8.151671
  H      -8.725298      0.221654      7.946755
  H      -6.317066      0.039003      8.164794
  H      -5.580570      6.601594      8.981141
  H      -7.260336      6.059882      8.676404
  H      -7.946159      5.345468      6.471753
  H      -7.337964      4.291791      4.275945
  H      -3.730310      5.414910      7.480438
  H      -8.536782      4.346576      9.030168
  H       3.879548     -2.267382      6.786583
  H       2.740505     -1.404491      7.870096
  H       2.942535     -3.181126      7.993790
  H       2.696786     -4.217792      5.706756
  H       2.469922     -5.587931      3.878870
  H       1.034093     -6.480302      2.041150
  H      -2.146231     -3.279685      0.932319
  H      -3.584366     -4.152570      1.455872
  H      -5.742303     -2.928251      1.498932
  H      -6.917699     -0.714703      1.538492
  H      -2.016711     -0.771113      1.634081
  H      -0.648365     -2.781077      4.935763
  H      -8.193331     -8.140719     13.177291
  H      -7.186446     -6.668640     13.036603
  H      -8.954468     -6.535589     12.944808
  H      -7.872224     -5.369557     10.990733
  H      -7.963852     -8.137457      8.499623
  H      -7.789091     -7.654107      6.044164
  H      -8.185762     -3.012018      4.837996
  H      -6.450426     -3.167423      4.967081
  H      -9.272749     -0.656847      5.131031
  H      -8.836700      1.763057      4.682875
  H      -5.019183     -1.269862      5.024619
  H      -7.654706     -3.897842      9.265035
  N      -3.299377      4.812631      2.075800
  H      -3.468124      5.661425      2.621095
  H      -3.908197      4.854811      1.254771
  H      -2.336031      4.868105      1.731121
  N      -5.682473      3.158509      2.412439
  N      -6.663468      3.407103      1.910171
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.081658824177
  N      -3.178679      4.280184      4.950264
  Mo     -3.957481      3.022462      3.438627
  N      -4.470807      1.383528      4.652562
  C      -3.355660      0.539744      5.062402
  C      -2.154613      1.405338      5.360076
  N      -1.844610      2.274092      4.189605
  C      -1.014605      3.434234      4.608367
  C      -1.856825      4.344795      5.497559
  C      -1.151469      1.502728      3.117385
  C      -1.836973      1.804663      1.787516
  N      -3.272601      1.684431      1.954422
  H      -1.442767      5.370723      5.482565
  H      -1.822902      4.012593      6.553918
  H      -0.713534      3.963944      3.691765
  H      -0.099768      3.087912      5.120284
  H      -1.447938      1.151777      0.985616
  H      -1.592945      2.837043      1.485470
  H      -1.237035      0.434261      3.350698
  H      -0.078660      1.754075      3.102228
  H      -3.594942     -0.025448      5.979880
  H      -3.107101     -0.218178      4.293379
  H      -2.395010      2.054118      6.211072
  H      -1.269179      0.801265      5.622025
  C     -12.404067      2.955863      7.849664
  C     -10.966554      3.347032      8.152610
  O     -10.615106      4.516257      8.284685
  N     -10.110236      2.274475      8.265523
  C      -8.717965      2.260535      8.488672
  C      -8.038966      1.041795      8.316173
  C      -6.661493      0.957099      8.498738
  C      -5.960448      2.093539      8.873789
  F      -4.609207      2.000521      8.995580
  C      -6.602641      3.325589      9.059720
  C      -5.845376      4.565932      9.412598
  O      -4.933655      4.568234     10.228709
  C      -6.206781      5.818532      8.602813
  C      -5.894464      5.486444      7.162371
  C      -6.918986      5.194004      6.242140
  C      -6.591455      4.604295      5.022692
  N      -5.323046      4.358902      4.682275
  C      -4.310357      4.705678      5.535855
  C      -4.562352      5.274084      6.793860
  C      -7.992769      3.396150      8.851748
  C       2.801675     -2.379691      7.313998
  C       1.684664     -2.544941      6.299713
  O       0.771963     -1.729629      6.172400
  N       1.795401     -3.695003      5.537959
  C       0.958086     -4.145029      4.500579
  C       1.433269     -5.178399      3.662557
  C       0.653223     -5.662200      2.614855
  C      -0.596988     -5.095092      2.390539
  F      -1.343432     -5.588658      1.363160
  C      -1.109791     -4.079748      3.212263
  C      -2.451689     -3.431223      3.043388
  O      -3.044553     -3.003274      4.029953
  C      -3.009909     -3.244774      1.629539
  C      -3.806504     -1.970001      1.543758
  C      -5.205719     -1.962521      1.532247
  C      -5.846902     -0.723280      1.598988
  N      -5.214475      0.444606      1.704292
  C      -3.855787      0.455552      1.737492
  C      -3.128470     -0.753201      1.601992
  C      -0.319769     -3.621734      4.280304
  C      -8.089908     -7.120373     12.706884
  C      -8.023636     -7.359270     11.211334
  O      -8.081352     -8.480766     10.712212
  N      -7.893322     -6.199353     10.476176
  C      -7.797321     -6.034049      9.085143
  C      -7.834502     -7.105986      8.174931
  C      -7.731285     -6.846515      6.812534
  C      -7.594483     -5.542317      6.352487
  F      -7.501450     -5.367109      5.008098
  C      -7.556672     -4.447099      7.225936
  C      -7.419542     -2.997701      6.843864
  O      -7.426652     -2.145120      7.723285
  C      -7.275946     -2.628244      5.376793
  C      -7.126504     -1.155404      5.128242
  C      -8.236882     -0.323160      4.984893
  C      -7.996443      1.028278      4.734689
  N      -6.792785      1.582751      4.630990
  C      -5.704366      0.797193      4.778989
  C      -5.863414     -0.597859      5.021035
  C      -7.660207     -4.732702      8.595351
  H     -12.469358      2.411158      6.892346
  H     -12.805110      2.304882      8.642338
  H     -13.016228      3.863266      7.786317
  H     -10.520031      1.362720      8.097192
  H      -8.576147      0.148111      8.001373
  H      -6.153553      0.008688      8.311709
  H      -5.597905      6.645021      8.988643
  H      -7.271319      6.068512      8.714395
  H      -7.964440      5.359137      6.502583
  H      -7.357845      4.295095      4.311361
  H      -3.746660      5.448251      7.496466
  H      -8.520804      4.338923      8.970044
  H       3.781754     -2.308305      6.811723
  H       2.623872     -1.463116      7.890676
  H       2.835755     -3.240270      7.999794
  H       2.627155     -4.258555      5.696949
  H       2.425671     -5.604856      3.832418
  H       1.005716     -6.471494      1.968839
  H      -2.183792     -3.254604      0.904267
  H      -3.632451     -4.126091      1.402654
  H      -5.780114     -2.889339      1.499786
  H      -6.942826     -0.668084      1.577090
  H      -2.036841     -0.759725      1.629439
  H      -0.716169     -2.836822      4.924657
  H      -8.193888     -8.084917     13.213448
  H      -7.179091     -6.618731     13.063793
  H      -8.945835     -6.480829     12.964407
  H      -7.852738     -5.335310     11.009425
  H      -7.941703     -8.122652      8.544239
  H      -7.757457     -7.660990      6.089667
  H      -8.144670     -3.044095      4.842661
  H      -6.408814     -3.177061      4.980368
  H      -9.250024     -0.713013      5.053993
  H      -8.837777      1.712465      4.607655
  H      -5.002653     -1.256158      5.058355
  H      -7.628213     -3.879075      9.274954
  N      -3.282038      4.821297      2.094504
  H      -3.455921      5.667416      2.640289
  H      -3.881401      4.867432      1.267182
  H      -2.313485      4.872371      1.763334
  N      -5.684355      3.194213      2.411682
  N      -6.657479      3.447241      1.895616
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.079046723895
  N      -3.181563      4.295581      4.915181
  Mo     -3.946109      3.022017      3.411393
  N      -4.475865      1.381953      4.612085
  C      -3.360902      0.537374      5.028063
  C      -2.160396      1.404249      5.338562
  N      -1.838297      2.275988      4.176349
  C      -1.015746      3.438471      4.597773
  C      -1.864321      4.354061      5.475953
  C      -1.134188      1.503026      3.115572
  C      -1.804429      1.800507      1.778840
  N      -3.239630      1.680029      1.933410
  H      -1.444989      5.378253      5.464038
  H      -1.844510      4.021278      6.531921
  H      -0.710796      3.966280      3.682362
  H      -0.104209      3.097770      5.117348
  H      -1.407868      1.143787      0.985307
  H      -1.559106      2.831543      1.474390
  H      -1.222838      0.434604      3.348990
  H      -0.061537      1.753785      3.110352
  H      -3.605330     -0.027858      5.943944
  H      -3.106300     -0.219237      4.259499
  H      -2.406548      2.049955      6.188304
  H      -1.280489      0.794716      5.606811
  C     -12.389536      2.771507      8.053501
  C     -10.966701      3.230540      8.297294
  O     -10.662203      4.427327      8.412254
  N     -10.068168      2.181538      8.387888
  C      -8.674784      2.215323      8.563852
  C      -7.968055      1.005476      8.388583
  C      -6.588066      0.961306      8.540579
  C      -5.912325      2.129651      8.887948
  F      -4.558230      2.074159      8.987624
  C      -6.582031      3.357226      9.064494
  C      -5.845889      4.627301      9.387894
  O      -4.927106      4.667447     10.206456
  C      -6.232495      5.854761      8.544493
  C      -5.914393      5.497144      7.112933
  C      -6.933182      5.185805      6.194242
  C      -6.596702      4.589632      4.981656
  N      -5.326754      4.353644      4.644562
  C      -4.317932      4.715389      5.495897
  C      -4.579958      5.288423      6.749972
  C      -7.974889      3.386502      8.889990
  C       2.930231     -2.263918      7.236802
  C       1.797068     -2.449902      6.247033
  O       0.929141     -1.607857      6.052690
  N       1.843072     -3.652838      5.585620
  C       0.976867     -4.137625      4.593512
  C       1.397932     -5.234862      3.835409
  C       0.590327     -5.750066      2.829408
  C      -0.633970     -5.153784      2.566987
  F      -1.410512     -5.680801      1.585188
  C      -1.096778     -4.078666      3.314844
  C      -2.416673     -3.405800      3.113001
  O      -2.997524     -2.934797      4.076425
  C      -2.968919     -3.258842      1.695017
  C      -3.758753     -1.982688      1.570215
  C      -5.156050     -1.980033      1.550550
  C      -5.798008     -0.741276      1.585574
  N      -5.170021      0.431137      1.675730
  C      -3.814653      0.448209      1.721182
  C      -3.083566     -0.761621      1.607752
  C      -0.280037     -3.586457      4.342844
  C      -8.030999     -7.140620     12.643645
  C      -8.060398     -7.367401     11.127546
  O      -8.215452     -8.481809     10.601907
  N      -7.898087     -6.203192     10.406072
  C      -7.868270     -6.024932      9.002849
  C      -8.017353     -7.084494      8.062845
  C      -7.975431     -6.812133      6.689582
  C      -7.790730     -5.506925      6.247106
  F      -7.765988     -5.319190      4.890156
  C      -7.642810     -4.423323      7.150737
  C      -7.455101     -2.972135      6.791117
  O      -7.371345     -2.129318      7.698624
  C      -7.368388     -2.588488      5.313486
  C      -7.186961     -1.113032      5.086483
  C      -8.290573     -0.246499      4.978810
  C      -8.027719      1.104918      4.741976
  N      -6.805945      1.628449      4.619793
  C      -5.720696      0.810668      4.736915
  C      -5.906407     -0.585583      4.966825
  C      -7.684952     -4.722469      8.530671
  H     -12.469600      2.213691      7.112655
  H     -12.726363      2.107105      8.850122
  H     -13.038973      3.657988      8.014450
  H     -10.449243      1.244430      8.245703
  H      -8.483291      0.084940      8.100275
  H      -6.055917      0.019822      8.358694
  H      -5.634180      6.702383      8.906695
  H      -7.300387      6.091061      8.653844
  H      -7.979855      5.345819      6.448704
  H      -7.358533      4.267085      4.271975
  H      -3.768672      5.475876      7.452734
  H      -8.524210      4.321386      9.013476
  H       3.899040     -2.289760      6.730345
  H       2.810311     -1.302690      7.729993
  H       2.928118     -3.058107      7.990687
  H       2.647965     -4.237078      5.785412
  H       2.370210     -5.685410      4.032605
  H       0.900275     -6.607453      2.245804
  H      -2.140033     -3.294589      0.973550
  H      -3.600018     -4.139684      1.491906
  H      -5.728061     -2.910112      1.533459
  H      -6.891021     -0.689565      1.554402
  H      -1.994428     -0.764438      1.647598
  H      -0.637075     -2.753373      4.929986
  H      -8.165588     -8.106416     13.140104
  H      -7.064409     -6.703291     12.969633
  H      -8.842532     -6.443336     12.956055
  H      -7.776128     -5.346253     10.960871
  H      -8.162676     -8.101715      8.417524
  H      -8.088707     -7.617000      5.944213
  H      -8.279539     -2.962620      4.804675
  H      -6.527263     -3.165594      4.867938
  H      -9.315900     -0.615799      5.056270
  H      -8.863904      1.817562      4.643764
  H      -5.054584     -1.269675      4.984149
  H      -7.568496     -3.877987      9.233049
  N      -3.253777      4.800148      2.059675
  H      -3.430646      5.649447      2.599840
  H      -3.843267      4.845983      1.224606
  H      -2.280531      4.845090      1.741701
  N      -5.656318      3.189910      2.349461
  N      -6.615615      3.428291      1.810284
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.080242117176
  N      -3.186088      4.298851      4.940612
  Mo     -3.959609      3.021427      3.442710
  N      -4.476422      1.368357      4.628799
  C      -3.351961      0.530807      5.039423
  C      -2.154185      1.403035      5.347466
  N      -1.842236      2.279572      4.186443
  C      -1.021523      3.444119      4.605241
  C      -1.864981      4.351883      5.495234
  C      -1.142092      1.511550      3.118750
  C      -1.819038      1.814462      1.786109
  N      -3.253797      1.692180      1.946402
  H      -1.445449      5.376139      5.490646
  H      -1.839985      4.009188      6.548282
  H      -0.729213      3.977203      3.689288
  H      -0.102122      3.106546      5.114822
  H      -1.425273      1.161380      0.988094
  H      -1.575833      2.846573      1.484741
  H      -1.228580      0.441494      3.347163
  H      -0.069503      1.763505      3.110465
  H      -3.587426     -0.038878      5.955044
  H      -3.095369     -0.221421      4.266798
  H      -2.396041      2.045202      6.200954
  H      -1.270641      0.793812      5.608758
  C     -12.373745      2.734693      8.006522
  C     -10.948272      3.191180      8.295840
  O     -10.635425      4.381831      8.479460
  N     -10.058602      2.147284      8.340525
  C      -8.665502      2.181154      8.531097
  C      -7.964126      0.986888      8.311042
  C      -6.584722      0.943848      8.476307
  C      -5.906502      2.098549      8.876024
  F      -4.553326      2.046829      8.984034
  C      -6.571714      3.312965      9.088069
  C      -5.834320      4.573626      9.442457
  O      -4.917527      4.594501     10.256354
  C      -6.211965      5.812268      8.615991
  C      -5.905726      5.465470      7.177702
  C      -6.932037      5.156133      6.265417
  C      -6.604408      4.564584      5.048052
  N      -5.336641      4.337645      4.697572
  C      -4.319648      4.703326      5.539366
  C      -4.573458      5.262917      6.801368
  C      -7.962597      3.339615      8.908707
  C       2.989833     -2.251841      7.123754
  C       1.842803     -2.434951      6.151288
  O       0.971833     -1.592354      5.970991
  N       1.881376     -3.636330      5.487759
  C       1.004821     -4.120731      4.505622
  C       1.426448     -5.208501      3.737005
  C       0.612469     -5.722246      2.737725
  C      -0.619684     -5.133815      2.491976
  F      -1.401093     -5.656959      1.514021
  C      -1.084903     -4.070328      3.251837
  C      -2.413651     -3.407109      3.065187
  O      -2.996878     -2.959254      4.037677
  C      -2.969000     -3.240461      1.650822
  C      -3.762837     -1.965246      1.546447
  C      -5.160021     -1.966552      1.537253
  C      -5.805944     -0.730001      1.589528
  N      -5.181631      0.442469      1.687318
  C      -3.826597      0.462066      1.725080
  C      -3.091448     -0.743861      1.593294
  C      -0.261635     -3.579413      4.273707
  C      -8.363925     -6.964165     12.666999
  C      -8.213074     -7.246452     11.204580
  O      -8.232990     -8.377814     10.749297
  N      -8.056379     -6.110697     10.444817
  C      -7.900946     -5.980399      9.067320
  C      -7.896809     -7.070030      8.191458
  C      -7.747233     -6.840866      6.837464
  C      -7.603920     -5.549597      6.351823
  F      -7.462028     -5.406674      5.018476
  C      -7.599374     -4.437511      7.193585
  C      -7.457372     -2.995244      6.794815
  O      -7.458862     -2.135382      7.668508
  C      -7.314958     -2.635552      5.325822
  C      -7.155427     -1.160953      5.083121
  C      -8.270522     -0.312016      4.950721
  C      -8.025173      1.045375      4.722008
  N      -6.809992      1.587961      4.620597
  C      -5.714776      0.783182      4.749136
  C      -5.882300     -0.613804      4.983691
  C      -7.749345     -4.693974      8.554255
  H     -12.436203      2.229460      7.032795
  H     -12.736160      2.024483      8.762832
  H     -13.016431      3.614726      8.008252
  H     -10.445474      1.217062      8.146706
  H      -8.481139      0.076367      7.978132
  H      -6.052584      0.016241      8.263818
  H      -5.606072      6.652265      8.982727
  H      -7.276497      6.055683      8.735992
  H      -7.977367      5.309556      6.529976
  H      -7.371325      4.239143      4.344820
  H      -3.756205      5.450532      7.498848
  H      -8.509926      4.262601      9.061704
  H       3.949657     -2.276905      6.603247
  H       2.877087     -1.292233      7.618753
  H       2.999534     -3.047744      7.877463
  H       2.691124     -4.218812      5.674716
  H       2.405469     -5.652320      3.919572
  H       0.923818     -6.572140      2.145296
  H      -2.140835     -3.262737      0.927444
  H      -3.599061     -4.119778      1.436284
  H      -5.728614     -2.897739      1.514099
  H      -6.898956     -0.680644      1.568634
  H      -2.001974     -0.744380      1.626352
  H      -0.619567     -2.754174      4.869299
  H      -8.488329     -7.909123     13.196756
  H      -7.485503     -6.436650     13.047879
  H      -9.229008     -6.338546     12.851257
  H      -8.049160     -5.235628     10.945514
  H      -8.012841     -8.076279      8.578688
  H      -7.742111     -7.669131      6.140941
  H      -8.194253     -3.039250      4.795092
  H      -6.450183     -3.192715      4.925330
  H      -9.292004     -0.697775      5.012155
  H      -8.871257      1.747906      4.615423
  H      -5.020613     -1.286718      5.017670
  H      -7.748603     -3.827577      9.207489
  N      -3.267209      4.799264      2.096161
  H      -3.444821      5.645461      2.645438
  H      -3.856290      4.851803      1.259426
  H      -2.294822      4.847068      1.780346
  N      -5.670336      3.203888      2.378464
  N      -6.629794      3.447535      1.837644
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.080707022261
  N      -3.192416      4.304401      4.968681
  Mo     -3.983347      3.023567      3.479683
  N      -4.515223      1.382204      4.674786
  C      -3.404123      0.537148      5.095284
  C      -2.200814      1.398934      5.401420
  N      -1.876305      2.261520      4.231566
  C      -1.039513      3.419335      4.642839
  C      -1.871351      4.342696      5.525744
  C      -1.185308      1.476659      3.166679
  C      -1.859534      1.779768      1.830912
  N      -3.297739      1.678163      1.991190
  H      -1.437371      5.361451      5.517472
  H      -1.853157      4.004746      6.580382
  H      -0.738971      3.942328      3.722599
  H      -0.124179      3.073169      5.154566
  H      -1.474467      1.116360      1.035565
  H      -1.601128      2.807557      1.523239
  H      -1.285406      0.409147      3.402265
  H      -0.108732      1.714774      3.157364
  H      -3.652246     -0.025227      6.012297
  H      -3.151660     -0.222725      4.329139
  H      -2.440534      2.050771      6.251791
  H      -1.325087      0.783986      5.669327
  C     -12.349045      3.147204      7.601354
  C     -10.912021      3.478723      7.987427
  O     -10.524481      4.615707      8.163259
  N     -10.094030      2.392249      8.109341
  C      -8.708799      2.348051      8.392158
  C      -8.039477      1.134376      8.217745
  C      -6.666919      1.034690      8.449443
  C      -5.964317      2.149465      8.871330
  F      -4.616589      2.043471      9.034585
  C      -6.598783      3.375799      9.057051
  C      -5.846222      4.601709      9.444855
  O      -4.952718      4.590866     10.272463
  C      -6.194425      5.853714      8.637786
  C      -5.895170      5.509898      7.200126
  C      -6.927540      5.215517      6.289089
  C      -6.608469      4.612570      5.074606
  N      -5.342619      4.366358      4.726916
  C      -4.320721      4.723974      5.566666
  C      -4.566552      5.289936      6.825760
  C      -7.981910      3.459388      8.807029
  C       2.677551     -2.446950      7.379150
  C       1.570150     -2.599940      6.352494
  O       0.650022     -1.786608      6.238178
  N       1.696895     -3.737360      5.565834
  C       0.873447     -4.173809      4.509598
  C       1.373936     -5.178893      3.643215
  C       0.610093     -5.647610      2.576392
  C      -0.649633     -5.093629      2.359635
  F      -1.377140     -5.566179      1.308009
  C      -1.187569     -4.106628      3.208312
  C      -2.539149     -3.470306      3.042614
  O      -3.162307     -3.091109      4.034943
  C      -3.067280     -3.242315      1.623783
  C      -3.859210     -1.965364      1.556102
  C      -5.256699     -1.949431      1.545021
  C      -5.890288     -0.706746      1.626793
  N      -5.250824      0.455410      1.739381
  C      -3.892494      0.456217      1.772233
  C      -3.174672     -0.756663      1.629192
  C      -0.414550     -3.665587      4.296012
  C      -7.875600     -7.222556     12.718798
  C      -7.821987     -7.441594     11.213839
  O      -7.850057     -8.557157     10.705712
  N      -7.737046     -6.271883     10.481767
  C      -7.662801     -6.091112      9.086230
  C      -7.673784     -7.155088      8.170667
  C      -7.590960     -6.881527      6.805519
  C      -7.498099     -5.571028      6.348474
  F      -7.418084     -5.381500      5.002081
  C      -7.486554     -4.483480      7.226855
  C      -7.389923     -3.030692      6.848015
  O      -7.400343     -2.184344      7.730095
  C      -7.267251     -2.649988      5.381233
  C      -7.142872     -1.174731      5.138379
  C      -8.264561     -0.355908      4.989962
  C      -8.039330      0.998660      4.743542
  N      -6.841995      1.568421      4.647118
  C      -5.746374      0.793007      4.799764
  C      -5.886805     -0.600961      5.043856
  C      -7.570942     -4.783230      8.598802
  H     -12.376776      2.634249      6.619328
  H     -12.818208      2.487008      8.365780
  H     -12.929170      4.066629      7.529796
  H     -10.519034      1.504359      7.898178
  H      -8.574630      0.258047      7.859971
  H      -6.160350      0.093045      8.263507
  H      -5.579572      6.677814      9.017239
  H      -7.254878      6.111025      8.756057
  H      -7.971364      5.383667      6.554720
  H      -7.379050      4.294170      4.372306
  H      -3.745909      5.468282      7.523242
  H      -8.505686      4.398575      8.925296
  H       3.664046     -2.357379      6.883745
  H       2.487054     -1.539789      7.975019
  H       2.711481     -3.323966      8.049642
  H       2.533852     -4.297926      5.718365
  H       2.373864     -5.594291      3.806945
  H       0.983891     -6.435220      1.906936
  H      -2.228261     -3.229870      0.913842
  H      -3.685479     -4.117129      1.362778
  H      -5.834640     -2.871340      1.503413
  H      -6.985440     -0.644487      1.614558
  H      -2.083460     -0.771835      1.655310
  H      -0.831332     -2.903546      4.961625
  H      -7.940639     -8.195701     13.221443
  H      -6.976554     -6.698575     13.065496
  H      -8.750326     -6.611957     12.997337
  H      -7.717361     -5.413283     11.020540
  H      -7.744419     -8.176975      8.537059
  H      -7.595985     -7.689584      6.079199
  H      -8.132731     -3.074057      4.852907
  H      -6.393793     -3.177686      4.975942
  H      -9.274545     -0.759549      5.045842
  H      -8.888294      1.673052      4.614244
  H      -5.014660     -1.250478      5.086553
  H      -7.558378     -3.935447      9.282425
  N      -3.256549      4.793752      2.126429
  H      -3.425816      5.642612      2.672560
  H      -3.841494      4.850985      1.288034
  H      -2.280687      4.828591      1.814753
  N      -5.693281      3.234244      2.420221
  N      -6.654547      3.500074      1.880412
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.081593903828
  N      -3.205875      4.360196      4.841889
  Mo     -3.988188      3.034218      3.385505
  N      -4.485420      1.403675      4.608319
  C      -3.358497      0.585667      5.034998
  C      -2.166704      1.472681      5.314762
  N      -1.864148      2.322168      4.127958
  C      -1.044739      3.501363      4.511666
  C      -1.883721      4.422839      5.388067
  C      -1.167411      1.533393      3.070635
  C      -1.851854      1.806907      1.734503
  N      -3.286811      1.684959      1.904744
  H      -1.464122      5.444127      5.365503
  H      -1.856057      4.097800      6.446058
  H      -0.763381      4.014404      3.578539
  H      -0.118283      3.181826      5.019000
  H      -1.460892      1.139051      0.946754
  H      -1.609582      2.832665      1.409637
  H      -1.250616      0.468378      3.322471
  H      -0.095263      1.787439      3.052365
  H      -3.590288      0.038066      5.965062
  H      -3.099761     -0.183031      4.280689
  H      -2.408407      2.133957      6.156000
  H      -1.279518      0.876982      5.586867
  C     -12.224879      2.723724      8.034909
  C     -10.819081      3.181324      8.274446
  O     -10.529558      4.375461      8.356419
  N      -9.914023      2.137280      8.398592
  C      -8.529292      2.182846      8.587719
  C      -7.810958      0.977447      8.438680
  C      -6.441383      0.949388      8.589594
  C      -5.785944      2.127115      8.913691
  F      -4.442211      2.083483      9.011031
  C      -6.466050      3.349582      9.073174
  C      -5.756396      4.636839      9.379382
  O      -4.833650      4.698896     10.186276
  C      -6.191299      5.859616      8.545768
  C      -5.907112      5.511777      7.104788
  C      -6.942903      5.178554      6.213429
  C      -6.625427      4.575493      4.998501
  N      -5.359549      4.359332      4.635442
  C      -4.335357      4.757362      5.453192
  C      -4.578633      5.330258      6.709664
  C      -7.849592      3.361370      8.899036
  C       2.629293     -2.342148      7.490741
  C       1.550532     -2.509952      6.434839
  O       0.634274     -1.700734      6.284250
  N       1.698719     -3.655989      5.666756
  C       0.904052     -4.106526      4.593851
  C       1.430621     -5.114505      3.748942
  C       0.694207     -5.598502      2.668102
  C      -0.564008     -5.057649      2.416890
  F      -1.265440     -5.545984      1.353838
  C      -1.127908     -4.069046      3.244127
  C      -2.483367     -3.450968      3.046226
  O      -3.129037     -3.075922      4.022621
  C      -2.992273     -3.243007      1.618531
  C      -3.798084     -1.975412      1.527057
  C      -5.195398     -1.980868      1.515972
  C      -5.845377     -0.746225      1.579567
  N      -5.221960      0.428110      1.674119
  C      -3.863985      0.451305      1.704100
  C      -3.129227     -0.753993      1.579653
  C      -0.381980     -3.611043      4.345103
  C      -8.249310     -7.171625     12.634715
  C      -8.172010     -7.391412     11.135748
  O      -8.273130     -8.506360     10.610434
  N      -7.984363     -6.222399     10.427271
  C      -7.866484     -6.041980      9.041886
  C      -7.927680     -7.105159      8.114358
  C      -7.802473     -6.832856      6.759074
  C      -7.623159     -5.524672      6.322002
  F      -7.515368     -5.336312      4.981998
  C      -7.561673     -4.437520      7.212064
  C      -7.393586     -2.986142      6.846785
  O      -7.373497     -2.136781      7.732157
  C      -7.277124     -2.611758      5.379101
  C      -7.131799     -1.139781      5.130056
  C      -8.249633     -0.310655      4.989205
  C      -8.013916      1.036754      4.723018
  N      -6.808927      1.591972      4.603955
  C      -5.715587      0.809922      4.753053
  C      -5.866997     -0.580134      5.016168
  C      -7.684387     -4.736172      8.575248
  H     -12.298170      2.141299      7.117536
  H     -12.552908      2.081482      8.845631
  H     -12.878881      3.611141      7.961958
  H     -10.278843      1.198477      8.267572
  H      -8.307133      0.051221      8.165328
  H      -5.899154      0.011816      8.425893
  H      -5.602077      6.721852      8.890708
  H      -7.263272      6.073959      8.690042
  H      -7.986615      5.317567      6.494022
  H      -7.397026      4.223791      4.312329
  H      -3.755005      5.539178      7.392275
  H      -8.407941      4.292303      9.008314
  H       3.629300     -2.259212      7.022814
  H       2.422792     -1.428152      8.069262
  H       2.644486     -3.208722      8.172325
  H       2.532084     -4.211680      5.848254
  H       2.429126     -5.520708      3.940328
  H       1.087769     -6.388831      2.015504
  H      -2.144178     -3.230008      0.919678
  H      -3.599392     -4.126632      1.358613
  H      -5.761174     -2.913396      1.489910
  H      -6.941096     -0.700950      1.567678
  H      -2.038048     -0.752785      1.607027
  H      -0.819591     -2.848157      4.994886
  H      -8.400404     -8.142597     13.119033
  H      -7.323944     -6.711001     13.018441
  H      -9.082375     -6.497500     12.889861
  H      -7.917661     -5.364193     10.977750
  H      -8.070024     -8.125148      8.464785
  H      -7.846666     -7.640555      6.023242
  H      -8.158242     -3.019262      4.858034
  H      -6.417678     -3.161502      4.965857
  H      -9.266103     -0.703016      5.063901
  H      -8.859813      1.717415      4.596819
  H      -5.001086     -1.237185      5.058109
  H      -7.635949     -3.888660      9.267637
  N      -3.281331      4.780456      2.008650
  H      -3.461108      5.628672      2.547269
  H      -3.865685      4.821090      1.174216
  H      -2.308733      4.822416      1.693752
  N      -5.690704      3.214501      2.338229
  N      -6.650878      3.450779      1.797591
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.081871424113
  N      -3.185517      4.349277      4.917812
  Mo     -3.965393      3.037769      3.450295
  N      -4.496982      1.391661      4.635432
  C      -3.372496      0.563633      5.068873
  C      -2.176267      1.440208      5.374393
  N      -1.852508      2.296635      4.202620
  C      -1.027542      3.464206      4.603186
  C      -1.865288      4.389144      5.479357
  C      -1.151331      1.508429      3.150001
  C      -1.814022      1.799928      1.808492
  N      -3.250535      1.693039      1.958613
  H      -1.431990      5.407517      5.470646
  H      -1.853130      4.052552      6.534296
  H      -0.734889      3.982483      3.678835
  H      -0.108002      3.132460      5.116098
  H      -1.419810      1.132745      1.022958
  H      -1.558045      2.825410      1.494613
  H      -1.249529      0.441952      3.390187
  H      -0.076354      1.750742      3.147978
  H      -3.614898      0.007422      5.990728
  H      -3.107801     -0.198503      4.308951
  H      -2.422793      2.095182      6.216553
  H      -1.298171      0.830135      5.652180
  C     -12.348687      2.724277      7.868676
  C     -10.928668      3.206419      8.204132
  O     -10.640564      4.410097      8.392282
  N     -10.020940      2.170620      8.279254
  C      -8.627915      2.212839      8.504215
  C      -7.916106      1.019524      8.308522
  C      -6.537043      0.982529      8.503302
  C      -5.870151      2.142344      8.904421
  F      -4.516278      2.097191      9.037925
  C      -6.544466      3.354886      9.094797
  C      -5.815069      4.618559      9.444769
  O      -4.904508      4.645884     10.262628
  C      -6.193870      5.854282      8.616342
  C      -5.898517      5.507023      7.173910
  C      -6.929253      5.190671      6.268331
  C      -6.606193      4.588046      5.054966
  N      -5.339181      4.361574      4.700548
  C      -4.317962      4.745527      5.527885
  C      -4.567298      5.309117      6.788903
  C      -7.935464      3.374780      8.889860
  C       2.820685     -2.305136      7.246869
  C       1.696450     -2.484471      6.248138
  O       0.827861     -1.644350      6.053760
  N       1.752373     -3.680134      5.577680
  C       0.899867     -4.155230      4.571281
  C       1.344307     -5.223753      3.791504
  C       0.552995     -5.725764      2.768404
  C      -0.678185     -5.143594      2.510756
  F      -1.436671     -5.652321      1.507869
  C      -1.165762     -4.100427      3.281617
  C      -2.495464     -3.446239      3.080898
  O      -3.098377     -3.025205      4.049400
  C      -3.021264     -3.251016      1.659470
  C      -3.796847     -1.962876      1.560416
  C      -5.194562     -1.948103      1.552456
  C      -5.825767     -0.704019      1.605360
  N      -5.188013      0.461233      1.701084
  C      -3.833259      0.467372      1.738602
  C      -3.110502     -0.748376      1.609230
  C      -0.365863     -3.621412      4.326795
  C      -8.036210     -7.065451     12.679714
  C      -8.007243     -7.325652     11.181243
  O      -8.093340     -8.451652     10.691024
  N      -7.876557     -6.176734     10.432561
  C      -7.814268     -6.022929      9.033003
  C      -7.886517     -7.099134      8.119208
  C      -7.813997     -6.846506      6.748668
  C      -7.672117     -5.546259      6.283008
  F      -7.608654     -5.380712      4.931630
  C      -7.599746     -4.446858      7.160924
  C      -7.452538     -2.996666      6.783772
  O      -7.411042     -2.147259      7.679062
  C      -7.338974     -2.621754      5.312017
  C      -7.176699     -1.145247      5.074061
  C      -8.289846     -0.300609      4.916167
  C      -8.042681      1.053972      4.673836
  N      -6.827663      1.600250      4.588064
  C      -5.735105      0.801161      4.746987
  C      -5.903638     -0.594630      4.991245
  C      -7.673968     -4.726807      8.537507
  H     -12.373128      2.213547      6.887008
  H     -12.726489      2.012048      8.619949
  H     -13.009044      3.594539      7.848544
  H     -10.396117      1.235214      8.078846
  H      -8.423068      0.105921      7.970906
  H      -5.992451      0.056983      8.313307
  H      -5.584674      6.692370      8.977482
  H      -7.254838      6.101614      8.746672
  H      -7.973769      5.340311      6.537807
  H      -7.374680      4.249151      4.360456
  H      -3.746446      5.506905      7.480032
  H      -8.491329      4.295325      9.025732
  H       3.790987     -2.325111      6.747666
  H       2.695481     -1.349933      7.744924
  H       2.814615     -3.104968      7.994884
  H       2.559267     -4.261270      5.775523
  H       2.322808     -5.662151      3.983091
  H       0.881426     -6.560455      2.166982
  H      -2.179024     -3.273910      0.952691
  H      -3.660691     -4.116652      1.419582
  H      -5.773655     -2.873537      1.528717
  H      -6.917245     -0.641140      1.586223
  H      -2.020901     -0.761913      1.642731
  H      -0.740911     -2.811695      4.930685
  H      -8.142014     -8.018336     13.200804
  H      -7.106263     -6.571898     13.011016
  H      -8.882776     -6.410248     12.948359
  H      -7.811051     -5.308298     10.961902
  H      -7.996498     -8.112628      8.491363
  H      -7.867233     -7.664537      6.023784
  H      -8.229344     -3.016966      4.788895
  H      -6.479556     -3.182048      4.894558
  H      -9.308905     -0.691883      4.954774
  H      -8.886077      1.749987      4.538550
  H      -5.045460     -1.263143      5.050362
  H      -7.614089     -3.870020      9.219812
  N      -3.238312      4.777054      2.079967
  H      -3.414579      5.629203      2.619549
  H      -3.813671      4.828765      1.233419
  H      -2.259819      4.810446      1.779505
  N      -5.662960      3.239453      2.368229
  N      -6.612906      3.481294      1.811032
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.084113457781
  N      -3.209329      4.362979      4.919366
  Mo     -3.996689      3.035024      3.465923
  N      -4.529530      1.394235      4.653644
  C      -3.408398      0.567931      5.094510
  C      -2.214139      1.444296      5.400576
  N      -1.886920      2.292449      4.223226
  C      -1.057300      3.460935      4.613692
  C      -1.889483      4.394901      5.483568
  C      -1.188584      1.495132      3.174514
  C      -1.847322      1.785439      1.830055
  N      -3.285025      1.687204      1.977521
  H      -1.447706      5.410317      5.473976
  H      -1.882329      4.060517      6.539228
  H      -0.764754      3.971226      3.684532
  H      -0.137211      3.130695      5.126452
  H      -1.455210      1.112974      1.047677
  H      -1.583778      2.808238      1.511957
  H      -1.293666      0.429966      3.419170
  H      -0.111771      1.731023      3.173872
  H      -3.656498      0.014528      6.016647
  H      -3.140520     -0.196257      4.338133
  H      -2.463192      2.103430      6.239933
  H      -1.338364      0.834912      5.683447
  C     -12.241212      2.944596      7.697751
  C     -10.820368      3.330408      8.036966
  O     -10.469294      4.492083      8.190921
  N      -9.975401      2.262473      8.164237
  C      -8.592458      2.258078      8.438448
  C      -7.888782      1.050027      8.296686
  C      -6.511728      0.992187      8.543005
  C      -5.841318      2.142998      8.943341
  F      -4.488531      2.075893      9.123336
  C      -6.511223      3.365854      9.089741
  C      -5.791780      4.627345      9.451019
  O      -4.894596      4.666882     10.286734
  C      -6.192508      5.861844      8.632604
  C      -5.909970      5.516911      7.190064
  C      -6.946834      5.196577      6.293660
  C      -6.630581      4.587308      5.081641
  N      -5.365285      4.362828      4.719923
  C      -4.338559      4.756170      5.536741
  C      -4.581890      5.321152      6.797359
  C      -7.897809      3.406618      8.827205
  C       2.617314     -2.396722      7.387641
  C       1.520160     -2.560161      6.354881
  O       0.615737     -1.743155      6.202506
  N       1.641738     -3.712359      5.605137
  C       0.829724     -4.159271      4.549442
  C       1.339384     -5.161802      3.704797
  C       0.589196     -5.636350      2.635072
  C      -0.665825     -5.089835      2.395036
  F      -1.381364     -5.568480      1.342719
  C      -1.215766     -4.110314      3.225394
  C      -2.568952     -3.490836      3.036726
  O      -3.210251     -3.136594      4.017110
  C      -3.072457     -3.246762      1.613524
  C      -3.849898     -1.958813      1.546945
  C      -5.247151     -1.937676      1.542191
  C      -5.874594     -0.692291      1.617806
  N      -5.232141      0.468228      1.724863
  C      -3.876115      0.466191      1.756753
  C      -3.159722     -0.750734      1.615231
  C      -0.456875     -3.661974      4.316764
  C      -7.986360     -7.115955     12.688502
  C      -7.902809     -7.372854     11.201531
  O      -7.924615     -8.497291     10.724505
  N      -7.799648     -6.223009     10.448534
  C      -7.704771     -6.068467      9.056961
  C      -7.706813     -7.144680      8.158254
  C      -7.609420     -6.891304      6.793960
  C      -7.510598     -5.589408      6.320673
  F      -7.416294     -5.422850      4.976654
  C      -7.505000     -4.490071      7.184450
  C      -7.402254     -3.038519      6.801457
  O      -7.408876     -2.191312      7.688595
  C      -7.286226     -2.655824      5.332513
  C      -7.163247     -1.175912      5.096873
  C      -8.290508     -0.355307      4.931040
  C      -8.068065      1.002990      4.686522
  N      -6.865238      1.573135      4.602498
  C      -5.761941      0.795825      4.769510
  C      -5.904105     -0.599444      5.019770
  C      -7.603931     -4.770918      8.554625
  H     -12.282747      2.420949      6.737259
  H     -12.660490      2.278645      8.472832
  H     -12.842936      3.846508      7.631180
  H     -10.377857      1.353637      7.978523
  H      -8.395278      0.143011      7.958960
  H      -5.971597      0.056062      8.391411
  H      -5.591304      6.708528      8.989277
  H      -7.256699      6.094067      8.774888
  H      -7.990136      5.344390      6.570407
  H      -7.402564      4.240914      4.394636
  H      -3.757168      5.523499      7.482594
  H      -8.450735      4.339405      8.921604
  H       3.602593     -2.338172      6.904822
  H       2.437237     -1.477542      7.949857
  H       2.631798     -3.250018      8.081332
  H       2.470886     -4.273627      5.780069
  H       2.336498     -5.570570      3.884044
  H       0.968942     -6.421385      1.982535
  H      -2.219736     -3.239439      0.920315
  H      -3.701851     -4.107377      1.332343
  H      -5.828724     -2.858771      1.504474
  H      -6.966906     -0.624784      1.605358
  H      -2.069699     -0.769634      1.642332
  H      -0.880820     -2.903453      4.967200
  H      -8.066937     -8.071839     13.212106
  H      -7.094324     -6.583368     13.037214
  H      -8.859559     -6.502210     12.929180
  H      -7.786422     -5.355503     10.967090
  H      -7.784415     -8.159565      8.536114
  H      -7.608597     -7.709263      6.080362
  H      -8.156553     -3.078138      4.804276
  H      -6.409190     -3.184708      4.920541
  H      -9.301246     -0.765107      4.967143
  H      -8.923190      1.680798      4.545281
  H      -5.031359     -1.251413      5.080174
  H      -7.597640     -3.914155      9.225739
  N      -3.238163      4.767912      2.093991
  H      -3.414685      5.618905      2.635058
  H      -3.806760      4.824295      1.242812
  H      -2.256245      4.795400      1.802393
  N      -5.686980      3.260390      2.381391
  N      -6.635635      3.517593      1.820284
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.083639760864
  N      -3.211146      4.402088      4.852002
  Mo     -4.014010      3.040595      3.432572
  N      -4.513012      1.410546      4.647972
  C      -3.382810      0.602270      5.088213
  C      -2.191595      1.493075      5.361077
  N      -1.887958      2.325413      4.164235
  C      -1.060177      3.505973      4.525667
  C      -1.884912      4.443737      5.397592
  C      -1.199786      1.518568      3.113909
  C      -1.877860      1.792052      1.774615
  N      -3.314722      1.689471      1.941708
  H      -1.447897      5.458514      5.374412
  H      -1.863544      4.119381      6.456044
  H      -0.786667      4.005623      3.583366
  H      -0.128229      3.190214      5.026710
  H      -1.492840      1.113353      0.992855
  H      -1.620650      2.811790      1.441989
  H      -1.298035      0.456199      3.372282
  H      -0.123754      1.758321      3.097327
  H      -3.616432      0.063203      6.022919
  H      -3.119528     -0.172357      4.340601
  H      -2.432292      2.165626      6.193434
  H      -1.306464      0.897829      5.642122
  C     -12.168439      2.806087      7.684389
  C     -10.755097      3.247281      8.094403
  O     -10.449746      4.429962      8.251777
  N      -9.866889      2.202034      8.232878
  C      -8.485612      2.232383      8.498836
  C      -7.776460      1.041286      8.326769
  C      -6.411897      1.007254      8.525457
  C      -5.754442      2.163587      8.915915
  F      -4.414673      2.116735      9.047112
  C      -6.426030      3.370836      9.097387
  C      -5.717068      4.640470      9.443601
  O      -4.799532      4.676648     10.241555
  C      -6.135342      5.871321      8.623993
  C      -5.878455      5.525508      7.177005
  C      -6.929265      5.188014      6.304141
  C      -6.631010      4.573330      5.089480
  N      -5.370660      4.361967      4.704561
  C      -4.332424      4.779903      5.494439
  C      -4.556182      5.347755      6.757338
  C      -7.803742      3.388134      8.882573
  C       2.447077     -2.394207      7.547670
  C       1.383815     -2.555966      6.476089
  O       0.454109     -1.759518      6.333370
  N       1.561892     -3.681089      5.683371
  C       0.790892     -4.115486      4.587257
  C       1.356115     -5.076651      3.712785
  C       0.645694     -5.542197      2.607637
  C      -0.625186     -5.027092      2.362010
  F      -1.300908     -5.495512      1.274420
  C      -1.227479     -4.085915      3.217907
  C      -2.598610     -3.497785      3.022832
  O      -3.275147     -3.187167      4.003464
  C      -3.084373     -3.238051      1.594688
  C      -3.874623     -1.959110      1.535965
  C      -5.272623     -1.946540      1.540526
  C      -5.906509     -0.704613      1.623511
  N      -5.266876      0.459876      1.721121
  C      -3.907544      0.465021      1.737865
  C      -3.188705     -0.748704      1.598277
  C      -0.507669     -3.648139      4.343417
  C      -8.089507     -7.202025     12.667572
  C      -8.024669     -7.423524     11.167781
  O      -8.116286     -8.539226     10.646410
  N      -7.858038     -6.255162     10.453661
  C      -7.749436     -6.078813      9.068146
  C      -7.786659     -7.145748      8.150134
  C      -7.666938     -6.877895      6.794922
  C      -7.518660     -5.569882      6.348317
  F      -7.413281     -5.385804      5.009248
  C      -7.484680     -4.479333      7.228603
  C      -7.350310     -3.027616      6.856186
  O      -7.359461     -2.178859      7.735487
  C      -7.228511     -2.652187      5.391852
  C      -7.114185     -1.177735      5.141601
  C      -8.244510     -0.376647      4.960886
  C      -8.033378      0.976082      4.696464
  N      -6.840393      1.559204      4.605737
  C      -5.736085      0.800852      4.784441
  C      -5.862213     -0.588531      5.058011
  C      -7.599140     -4.773552      8.592072
  H     -12.142594      2.258651      6.710689
  H     -12.602691      2.134451      8.446505
  H     -12.818545      3.692905      7.584584
  H     -10.240696      1.277403      8.029374
  H      -8.273097      0.132494      7.990301
  H      -5.870327      0.084573      8.343783
  H      -5.529950      6.719879      8.966794
  H      -7.198544      6.102329      8.786334
  H      -7.968965      5.323628      6.602316
  H      -7.412261      4.208591      4.421562
  H      -3.720789      5.567007      7.423363
  H      -8.357745      4.307075      9.002023
  H       3.450395     -2.283225      7.093308
  H       2.217705     -1.497175      8.143805
  H       2.469420     -3.276680      8.209859
  H       2.404610     -4.225542      5.859009
  H       2.364569     -5.461128      3.899695
  H       1.069245     -6.297199      1.931792
  H      -2.225779     -3.209545      0.909756
  H      -3.697965     -4.104502      1.295743
  H      -5.849823     -2.870881      1.508594
  H      -7.002294     -0.644320      1.624722
  H      -2.096999     -0.763024      1.615388
  H      -0.974388     -2.921991      5.015112
  H      -8.224657     -8.173866     13.155697
  H      -7.164837     -6.732645     13.040949
  H      -8.927607     -6.537056     12.930202
  H      -7.801420     -5.395505     10.999611
  H      -7.904574     -8.165776      8.508143
  H      -7.690861     -7.688550      6.066314
  H      -8.094058     -3.082063      4.866237
  H      -6.353277     -3.178484      4.986607
  H      -9.250498     -0.795684      4.999945
  H      -8.889994      1.636013      4.541479
  H      -4.983607     -1.226324      5.128533
  H      -7.570062     -3.923421      9.277239
  N      -3.272703      4.758332      2.040194
  H      -3.450031      5.608590      2.578729
  H      -3.847055      4.804102      1.197725
  H      -2.295808      4.789293      1.738559
  N      -5.709691      3.258888      2.380004
  N      -6.665082      3.507954      1.830846
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.085740978964
  N      -3.205319      4.424838      4.843790
  Mo     -4.001052      3.048516      3.433642
  N      -4.529541      1.426407      4.642675
  C      -3.409486      0.614882      5.106427
  C      -2.216148      1.501176      5.389688
  N      -1.889284      2.322207      4.192661
  C      -1.058029      3.499950      4.553822
  C      -1.885036      4.451457      5.408339
  C      -1.194063      1.501141      3.159101
  C      -1.846185      1.775813      1.808662
  N      -3.285968      1.690040      1.952202
  H      -1.434258      5.461389      5.388067
  H      -1.884060      4.129712      6.467546
  H      -0.770975      3.990890      3.611242
  H      -0.133898      3.182185      5.066705
  H      -1.456031      1.088683      1.037679
  H      -1.571916      2.791435      1.474801
  H      -1.309089      0.440843      3.420784
  H      -0.114945      1.728243      3.159087
  H      -3.659521      0.084689      6.041598
  H      -3.140101     -0.167492      4.369301
  H      -2.464594      2.182700      6.211387
  H      -1.340888      0.901303      5.688909
  C     -12.153153      2.710654      7.756063
  C     -10.755799      3.186741      8.077674
  O     -10.476356      4.382621      8.231220
  N      -9.847805      2.154977      8.199584
  C      -8.466884      2.211822      8.456585
  C      -7.732404      1.023560      8.302720
  C      -6.363139      1.007838      8.531154
  C      -5.726940      2.180274      8.927686
  F      -4.379965      2.146693      9.100534
  C      -6.424554      3.388721      9.080220
  C      -5.735610      4.674647      9.431895
  O      -4.830460      4.731411     10.253736
  C      -6.152926      5.897755      8.598431
  C      -5.887734      5.545984      7.154867
  C      -6.933365      5.205273      6.277342
  C      -6.627642      4.586862      5.067346
  N      -5.364842      4.374905      4.691527
  C      -4.331213      4.799986      5.482251
  C      -4.562364      5.369462      6.742704
  C      -7.806598      3.385972      8.839053
  C       2.464897     -2.365432      7.515868
  C       1.391976     -2.536188      6.456399
  O       0.495971     -1.716059      6.272507
  N       1.522174     -3.698157      5.722158
  C       0.731768     -4.149614      4.649633
  C       1.259624     -5.154774      3.817678
  C       0.530879     -5.635978      2.734042
  C      -0.720794     -5.094271      2.467754
  F      -1.416910     -5.581004      1.404395
  C      -1.288141     -4.111623      3.284402
  C      -2.642368     -3.501863      3.070037
  O      -3.310432     -3.162276      4.038894
  C      -3.114870     -3.250507      1.636918
  C      -3.881725     -1.957728      1.556023
  C      -5.278255     -1.928162      1.548802
  C      -5.896164     -0.677566      1.612420
  N      -5.244330      0.480813      1.708353
  C      -3.887267      0.470860      1.741069
  C      -3.181484     -0.753478      1.614441
  C      -0.550849     -3.656406      4.389580
  C      -7.924887     -7.235175     12.637052
  C      -7.882739     -7.442997     11.128894
  O      -7.944205     -8.556287     10.603534
  N      -7.773486     -6.265444     10.412829
  C      -7.707571     -6.072768      9.017878
  C      -7.741393     -7.131346      8.085697
  C      -7.666718     -6.846476      6.721471
  C      -7.561397     -5.530470      6.280624
  F      -7.492829     -5.329532      4.933570
  C      -7.528824     -4.448129      7.175625
  C      -7.421864     -2.990667      6.810693
  O      -7.403079     -2.146440      7.704072
  C      -7.309708     -2.608263      5.344738
  C      -7.171532     -1.133663      5.101472
  C      -8.289465     -0.315084      4.908731
  C      -8.056149      1.035437      4.645829
  N      -6.852619      1.600995      4.567687
  C      -5.759908      0.826176      4.760380
  C      -5.909650     -0.561785      5.034009
  C      -7.602955     -4.759034      8.546732
  H     -12.177224      2.175076      6.804199
  H     -12.518694      2.023353      8.522228
  H     -12.811399      3.584938      7.702488
  H     -10.204389      1.217169      8.016122
  H      -8.210634      0.100271      7.970287
  H      -5.799610      0.084623      8.375662
  H      -5.550003      6.748870      8.939732
  H      -7.215547      6.130477      8.754751
  H      -7.974646      5.340974      6.568642
  H      -7.403959      4.217018      4.397097
  H      -3.730769      5.593128      7.412100
  H      -8.381156      4.301333      8.946726
  H       3.464796     -2.320022      7.057995
  H       2.276584     -1.436100      8.062604
  H       2.456475     -3.208513      8.221298
  H       2.343860     -4.261925      5.921976
  H       2.253444     -5.560600      4.019857
  H       0.924755     -6.424481      2.091831
  H      -2.250757     -3.247098      0.957991
  H      -3.745022     -4.106793      1.344267
  H      -5.866335     -2.846870      1.519740
  H      -6.989100     -0.604538      1.601054
  H      -2.091665     -0.781124      1.645747
  H      -0.990050     -2.896396      5.030873
  H      -8.011067     -8.212657     13.128372
  H      -7.011549     -6.733982     12.989269
  H      -8.785160     -6.604611     12.923265
  H      -7.731724     -5.409661     10.965022
  H      -7.823663     -8.157566      8.439352
  H      -7.689911     -7.650391      5.982033
  H      -8.187441     -3.020169      4.819741
  H      -6.443934     -3.150137      4.930218
  H      -9.301945     -0.721585      4.931566
  H      -8.901787      1.708499      4.480640
  H      -5.043138     -1.211572      5.121199
  H      -7.573883     -3.915059      9.243190
  N      -3.221047      4.750020      2.034662
  H      -3.398339      5.603783      2.566795
  H      -3.780750      4.798452      1.181255
  H      -2.236931      4.771005      1.751340
  N      -5.679660      3.287100      2.351165
  N      -6.623222      3.543268      1.782427
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.085761434659
  N      -3.223307      4.423714      4.856012
  Mo     -4.022447      3.029087      3.463517
  N      -4.548791      1.400979      4.662536
  C      -3.419981      0.595344      5.124511
  C      -2.232620      1.488388      5.413926
  N      -1.907026      2.308477      4.217093
  C      -1.077122      3.487393      4.570687
  C      -1.901588      4.444371      5.421512
  C      -1.211338      1.486245      3.186308
  C      -1.859061      1.761710      1.834145
  N      -3.297745      1.675662      1.973823
  H      -1.445866      5.452204      5.399942
  H      -1.904005      4.124295      6.481172
  H      -0.793904      3.973683      3.625893
  H      -0.150752      3.174029      5.082694
  H      -1.466781      1.074700      1.065210
  H      -1.584942      2.776190      1.500960
  H      -1.329416      0.426482      3.446912
  H      -0.132220      1.711112      3.189310
  H      -3.665644      0.062003      6.058934
  H      -3.144824     -0.182694      4.384185
  H      -2.489013      2.166182      6.235826
  H      -1.355458      0.890319      5.716513
  C     -12.094931      2.834317      7.583091
  C     -10.688466      3.249030      7.991275
  O     -10.367631      4.422747      8.146115
  N      -9.823022      2.193838      8.151985
  C      -8.447090      2.211421      8.458559
  C      -7.723901      1.012291      8.333285
  C      -6.354390      0.978236      8.598616
  C      -5.709501      2.142332      8.998999
  F      -4.363272      2.096795      9.187806
  C      -6.398054      3.357361      9.129060
  C      -5.704682      4.638071      9.473622
  O      -4.808001      4.706599     10.311425
  C      -6.137912      5.862861      8.651632
  C      -5.889160      5.516037      7.203001
  C      -6.941900      5.165612      6.337453
  C      -6.644730      4.544619      5.126546
  N      -5.384919      4.342127      4.736474
  C      -4.345873      4.782267      5.511025
  C      -4.567823      5.348865      6.774785
  C      -7.778147      3.372624      8.852709
  C       2.552886     -2.257704      7.384410
  C       1.459109     -2.455744      6.355029
  O       0.545098     -1.654580      6.181277
  N       1.595630     -3.619458      5.632964
  C       0.794219     -4.091140      4.582274
  C       1.329913     -5.081570      3.746809
  C       0.592237     -5.579296      2.681212
  C      -0.676409     -5.066987      2.436104
  F      -1.380074     -5.567133      1.388229
  C      -1.252608     -4.101512      3.257927
  C      -2.622980     -3.523289      3.058810
  O      -3.286625     -3.205269      4.032352
  C      -3.110084     -3.265736      1.632551
  C      -3.878666     -1.971583      1.566304
  C      -5.276465     -1.945822      1.571243
  C      -5.897190     -0.697189      1.637904
  N      -5.249255      0.462257      1.732932
  C      -3.892920      0.456480      1.760206
  C      -3.181480     -0.765160      1.623550
  C      -0.506084     -3.630044      4.346702
  C      -8.066890     -7.139771     12.647138
  C      -7.987560     -7.399723     11.162403
  O      -8.045221     -8.525071     10.677692
  N      -7.845329     -6.249584     10.420418
  C      -7.748324     -6.092471      9.031451
  C      -7.780958     -7.166584      8.120195
  C      -7.683233     -6.908748      6.758280
  C      -7.556812     -5.604803      6.298499
  F      -7.468350     -5.435125      4.955017
  C      -7.520770     -4.507363      7.175539
  C      -7.396983     -3.051720      6.809209
  O      -7.387567     -2.210350      7.708584
  C      -7.312090     -2.656656      5.337680
  C      -7.186855     -1.173697      5.114019
  C      -8.319234     -0.349306      4.949926
  C      -8.098882      1.010188      4.707086
  N      -6.891519      1.576880      4.617608
  C      -5.781872      0.796124      4.781986
  C      -5.923263     -0.597930      5.041361
  C      -7.618018     -4.793098      8.543237
  H     -12.080647      2.300950      6.616531
  H     -12.540006      2.170437      8.346623
  H     -12.716846      3.726767      7.481876
  H     -10.204248      1.276238      7.957162
  H      -8.207684      0.096588      7.990101
  H      -5.794908      0.051100      8.462537
  H      -5.534463      6.716504      8.987179
  H      -7.199477      6.089888      8.824338
  H      -7.980449      5.292716      6.639972
  H      -7.425073      4.164577      4.467575
  H      -3.730673      5.582594      7.433943
  H      -8.347154      4.298340      8.931305
  H       3.536539     -2.201223      6.904175
  H       2.362379     -1.329197      7.921921
  H       2.576233     -3.093170      8.097910
  H       2.432881     -4.165086      5.818774
  H       2.337537     -5.462726      3.929840
  H       0.991910     -6.355810      2.036168
  H      -2.249319     -3.257337      0.949174
  H      -3.745056     -4.117917      1.338058
  H      -5.862224     -2.865807      1.542191
  H      -6.988918     -0.625905      1.629290
  H      -2.091328     -0.789116      1.647706
  H      -0.949425     -2.881311      4.990555
  H      -8.181892     -8.092768     13.163781
  H      -7.157148     -6.635140     13.004570
  H      -8.920202     -6.497014     12.883628
  H      -7.805836     -5.382107     10.946627
  H      -7.883387     -8.182544      8.487014
  H      -7.706482     -7.725019      6.034898
  H      -8.200679     -3.064612      4.821265
  H      -6.444713     -3.192210      4.898732
  H      -9.332883     -0.759746      4.978900
  H      -8.959682      1.692179      4.570517
  H      -5.048270     -1.251985      5.108746
  H      -7.589974     -3.937945      9.224037
  N      -3.245918      4.714008      2.056359
  H      -3.424812      5.569980      2.588083
  H      -3.804194      4.761167      1.199453
  H      -2.261881      4.733231      1.776214
  N      -5.698717      3.269730      2.375951
  N      -6.637790      3.514374      1.801498
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.087164740901
  N      -3.213179      4.454367      4.840087
  Mo     -4.025197      3.052058      3.457903
  N      -4.559968      1.427323      4.654481
  C      -3.437681      0.618542      5.125964
  C      -2.246330      1.505372      5.414151
  N      -1.915224      2.316783      4.213526
  C      -1.075368      3.490945      4.562027
  C      -1.890902      4.458525      5.408585
  C      -1.226593      1.483999      3.185346
  C      -1.867513      1.765831      1.830941
  N      -3.308176      1.696709      1.965860
  H      -1.422308      5.461236      5.387968
  H      -1.899604      4.139041      6.468545
  H      -0.787887      3.970806      3.615189
  H      -0.150933      3.171527      5.074504
  H      -1.480100      1.073639      1.063727
  H      -1.580144      2.776908      1.496944
  H      -1.358598      0.426086      3.447606
  H      -0.144371      1.695561      3.192012
  H      -3.691019      0.089654      6.061010
  H      -3.163973     -0.164271      4.390057
  H      -2.499773      2.190835      6.230503
  H      -1.372752      0.904487      5.722106
  C     -12.029869      2.722248      7.561926
  C     -10.632810      3.168790      7.964384
  O     -10.335621      4.350137      8.159848
  N      -9.746184      2.131595      8.088773
  C      -8.370761      2.176897      8.394453
  C      -7.628825      0.997205      8.235137
  C      -6.260358      0.985784      8.505013
  C      -5.634752      2.153318      8.941854
  F      -4.287936      2.128188      9.142047
  C      -6.341587      3.351291      9.100761
  C      -5.665912      4.636679      9.475296
  O      -4.765188      4.695707     10.301205
  C      -6.103684      5.868472      8.666455
  C      -5.862839      5.534626      7.212883
  C      -6.921874      5.192382      6.351120
  C      -6.633839      4.573664      5.136907
  N      -5.376190      4.367945      4.740336
  C      -4.331870      4.808239      5.506953
  C      -4.543852      5.369511      6.774963
  C      -7.721359      3.343199      8.823214
  C       2.222574     -2.376964      7.633244
  C       1.182926     -2.545609      6.541963
  O       0.263149     -1.749217      6.366036
  N       1.371509     -3.677360      5.770324
  C       0.625784     -4.113863      4.660254
  C       1.214568     -5.060788      3.797338
  C       0.530298     -5.526175      2.678015
  C      -0.737363     -5.023550      2.407844
  F      -1.388841     -5.491197      1.307627
  C      -1.363361     -4.098785      3.252602
  C      -2.734524     -3.530702      3.028063
  O      -3.439838     -3.255043      3.991672
  C      -3.179437     -3.240547      1.593945
  C      -3.935058     -1.939318      1.539366
  C      -5.331127     -1.895573      1.536646
  C      -5.937506     -0.640196      1.616204
  N      -5.276079      0.509501      1.721876
  C      -3.919598      0.485482      1.750583
  C      -3.224035     -0.744288      1.612111
  C      -0.670934     -3.661105      4.393184
  C      -7.853636     -7.121627     12.663894
  C      -7.815429     -7.377157     11.169501
  O      -7.864647     -8.501576     10.684010
  N      -7.712605     -6.226165     10.420397
  C      -7.643367     -6.070984      9.026765
  C      -7.659494     -7.147259      8.123948
  C      -7.579342     -6.893668      6.759624
  C      -7.486412     -5.591557      6.289488
  F      -7.411379     -5.425076      4.944746
  C      -7.471311     -4.492235      7.156705
  C      -7.379345     -3.039371      6.777867
  O      -7.394181     -2.194927      7.665058
  C      -7.274715     -2.650771      5.312334
  C      -7.167203     -1.169890      5.080391
  C      -8.299917     -0.367264      4.879836
  C      -8.090025      0.991679      4.629716
  N      -6.894476      1.577542      4.565880
  C      -5.787673      0.816393      4.764331
  C      -5.915596     -0.575007      5.032426
  C      -7.550908     -4.773182      8.527139
  H     -12.013556      2.217975      6.584254
  H     -12.451821      2.018052      8.299490
  H     -12.670271      3.600640      7.501521
  H     -10.108777      1.206351      7.865891
  H      -8.096985      0.078663      7.864106
  H      -5.685535      0.073343      8.346541
  H      -5.499860      6.719335      9.008319
  H      -7.164912      6.093272      8.847445
  H      -7.958706      5.320818      6.660192
  H      -7.418331      4.195629      4.482036
  H      -3.701453      5.600408      7.429573
  H      -8.304255      4.252240      8.928592
  H       3.231686     -2.280384      7.201372
  H       1.988522     -1.474410      8.208633
  H       2.224794     -3.247283      8.307000
  H       2.207826     -4.220473      5.968289
  H       2.220723     -5.434478      4.002851
  H       0.971229     -6.270167      2.011118
  H      -2.302515     -3.223653      0.933018
  H      -3.811438     -4.082124      1.265044
  H      -5.926601     -2.807004      1.496550
  H      -7.028717     -0.555726      1.608550
  H      -2.134577     -0.783503      1.639221
  H      -1.155311     -2.946398      5.055614
  H      -7.935215     -8.077640     13.183962
  H      -6.938870     -6.605594     12.994566
  H      -8.714299     -6.491608     12.932557
  H      -7.678880     -5.358725     10.944544
  H      -7.731841     -8.162172      8.499996
  H      -7.587590     -7.711620      6.043139
  H      -8.143249     -3.077989      4.786249
  H      -6.396664     -3.169664      4.893976
  H      -9.305065     -0.791871      4.887558
  H      -8.949999      1.655313      4.463492
  H      -5.037283     -1.212493      5.127610
  H      -7.535142     -3.916348      9.201275
  N      -3.224608      4.732309      2.047229
  H      -3.399154      5.588698      2.580369
  H      -3.778412      4.784764      1.186690
  H      -2.238233      4.744643      1.772709
  N      -5.699616      3.322339      2.374230
  N      -6.639196      3.586405      1.799482
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.086163834441
  N      -3.200983      4.496060      4.776005
  Mo     -4.024992      3.056117      3.433288
  N      -4.575534      1.462063      4.663624
  C      -3.466195      0.655817      5.162122
  C      -2.269229      1.541063      5.430953
  N      -1.925266      2.319006      4.210515
  C      -1.073878      3.493986      4.534197
  C      -1.881579      4.490128      5.352289
  C      -1.240923      1.454771      3.203377
  C      -1.867545      1.719865      1.838873
  N      -3.312037      1.672696      1.962797
  H      -1.396975      5.483697      5.314425
  H      -1.903906      4.193299      6.418081
  H      -0.775412      3.947799      3.576218
  H      -0.155247      3.177021      5.057757
  H      -1.483190      1.008367      1.086908
  H      -1.561189      2.721077      1.487853
  H      -1.391760      0.404201      3.486109
  H      -0.155042      1.649969      3.216123
  H      -3.731479      0.154413      6.109088
  H      -3.197653     -0.149880      4.449350
  H      -2.522207      2.253563      6.225862
  H      -1.402411      0.945569      5.761433
  C     -11.987678      2.735204      7.499782
  C     -10.605850      3.213431      7.890176
  O     -10.340852      4.408850      8.014631
  N      -9.695638      2.184377      8.092811
  C      -8.328002      2.240105      8.411173
  C      -7.593885      1.052210      8.294141
  C      -6.240909      1.033081      8.560118
  C      -5.617819      2.200550      8.957613
  F      -4.283488      2.158853      9.166515
  C      -6.314165      3.407684      9.082145
  C      -5.635593      4.689090      9.432223
  O      -4.736293      4.745063     10.250661
  C      -6.065735      5.918423      8.614637
  C      -5.833948      5.581973      7.162128
  C      -6.899287      5.235583      6.310258
  C      -6.620427      4.605686      5.099951
  N      -5.363897      4.392863      4.701609
  C      -4.316526      4.849251      5.451929
  C      -4.517640      5.421602      6.715407
  C      -7.682577      3.407608      8.806467
  C       2.272227     -2.257882      7.586392
  C       1.206826     -2.457070      6.524095
  O       0.312917     -1.642554      6.309588
  N       1.339383     -3.636428      5.823609
  C       0.557634     -4.109089      4.754165
  C       1.102118     -5.115328      3.940021
  C       0.385094     -5.619586      2.860357
  C      -0.871923     -5.099593      2.580801
  F      -1.558920     -5.609806      1.523760
  C      -1.455224     -4.115954      3.379060
  C      -2.817565     -3.533364      3.144295
  O      -3.511262     -3.218294      4.101740
  C      -3.265344     -3.276277      1.703337
  C      -4.000615     -1.966567      1.610076
  C      -5.396512     -1.903768      1.602712
  C      -5.982092     -0.637005      1.650428
  N      -5.300450      0.507087      1.731041
  C      -3.942167      0.464911      1.764438
  C      -3.268392     -0.779316      1.655951
  C      -0.729760     -3.637174      4.481494
  C      -7.790679     -7.458812     12.539193
  C      -7.720484     -7.603474     11.024791
  O      -7.735256     -8.698802     10.460244
  N      -7.652400     -6.394284     10.348142
  C      -7.581862     -6.152710      8.960637
  C      -7.555560     -7.184582      8.004539
  C      -7.480941     -6.856389      6.649151
  C      -7.434049     -5.522653      6.241430
  F      -7.361928     -5.275714      4.901117
  C      -7.461208     -4.466418      7.160204
  C      -7.413585     -2.997741      6.821338
  O      -7.424310     -2.170211      7.725940
  C      -7.307598     -2.588421      5.364429
  C      -7.195685     -1.110941      5.131312
  C      -8.317262     -0.313014      4.910043
  C      -8.093970      1.034786      4.630692
  N      -6.899130      1.616751      4.561344
  C      -5.806963      0.860885      4.786027
  C      -5.943351     -0.519477      5.083988
  C      -7.534319     -4.819580      8.522555
  H     -11.955374      2.164088      6.557699
  H     -12.390451      2.077104      8.272147
  H     -12.655288      3.610593      7.373314
  H     -10.037209      1.246211      7.908226
  H      -8.060858      0.135552      7.955493
  H      -5.673778      0.111376      8.435284
  H      -5.454524      6.762764      8.955274
  H      -7.123835      6.153943      8.797685
  H      -7.934591      5.365930      6.626102
  H      -7.407938      4.216765      4.454792
  H      -3.670607      5.661399      7.360677
  H      -8.256656      4.321048      8.889990
  H       3.275329     -2.230015      7.137762
  H       2.082185     -1.312727      8.101627
  H       2.257475     -3.077466      8.317686
  H       2.160186     -4.194065      6.042336
  H       2.099593     -5.503707      4.154458
  H       0.792204     -6.409930      2.232456
  H      -2.392530     -3.289033      1.035362
  H      -3.910474     -4.118822      1.403531
  H      -6.007322     -2.809104      1.584081
  H      -7.073952     -0.538980      1.638939
  H      -2.179331     -0.836144      1.690077
  H      -1.181792     -2.875368      5.108913
  H      -7.844107     -8.462660     12.994535
  H      -6.907201     -6.938518     12.921379
  H      -8.674745     -6.870631     12.837153
  H      -7.653195     -5.556536     10.926229
  H      -7.592663     -8.225067      8.333255
  H      -7.458089     -7.638969      5.891016
  H      -8.173031     -3.012540      4.834857
  H      -6.434825     -3.106130      4.945180
  H      -9.324660     -0.731404      4.917002
  H      -8.941376      1.688477      4.439275
  H      -5.071055     -1.152312      5.198695
  H      -7.552433     -3.995340      9.237827
  N      -3.200848      4.699610      1.984870
  H      -3.368080      5.565341      2.499648
  H      -3.748507      4.739375      1.124202
  H      -2.212308      4.697159      1.713915
  N      -5.693491      3.338480      2.359377
  N      -6.634049      3.606268      1.781948
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.088678927770
  N      -3.211092      4.514289      4.752744
  Mo     -4.038738      3.053360      3.432977
  N      -4.571212      1.453805      4.664918
  C      -3.449583      0.662166      5.161441
  C      -2.261158      1.560926      5.422264
  N      -1.928732      2.333235      4.195263
  C      -1.081626      3.513644      4.503527
  C      -1.887580      4.512627      5.320414
  C      -1.246998      1.465911      3.190052
  C      -1.878751      1.722930      1.826804
  N      -3.322118      1.672299      1.955876
  H      -1.405406      5.505499      5.273228
  H      -1.904222      4.222840      6.388025
  H      -0.793330      3.961486      3.539853
  H      -0.157183      3.206340      5.022766
  H      -1.494648      1.009606      1.076839
  H      -1.577400      2.722749      1.470610
  H      -1.396183      0.417057      3.477815
  H      -0.161698      1.662237      3.197554
  H      -3.704001      0.163500      6.112742
  H      -3.176102     -0.143173      4.450315
  H      -2.519683      2.273801      6.214907
  H      -1.387950      0.974615      5.754478
  C     -11.909259      2.682898      7.526191
  C     -10.525236      3.153997      7.928715
  O     -10.252366      4.342448      8.114702
  N      -9.619155      2.128336      8.072255
  C      -8.249135      2.194020      8.386725
  C      -7.492832      1.020454      8.238144
  C      -6.131461      1.022222      8.518064
  C      -5.524592      2.197855      8.948980
  F      -4.182964      2.181773      9.161309
  C      -6.245426      3.392789      9.093836
  C      -5.586362      4.690760      9.454930
  O      -4.683794      4.764701     10.277748
  C      -6.036805      5.913836      8.634522
  C      -5.819432      5.571060      7.181089
  C      -6.892942      5.207491      6.347224
  C      -6.625804      4.574406      5.135766
  N      -5.373819      4.374542      4.718577
  C      -4.320890      4.849559      5.448588
  C      -4.508467      5.422794      6.714490
  C      -7.620111      3.368579      8.813466
  C       2.125036     -2.223705      7.677902
  C       1.085695     -2.433117      6.592219
  O       0.161525     -1.646674      6.388824
  N       1.278528     -3.587825      5.858210
  C       0.535351     -4.058527      4.760214
  C       1.135646     -5.018623      3.921271
  C       0.455851     -5.519380      2.814919
  C      -0.819002     -5.039451      2.532980
  F      -1.467277     -5.543217      1.447330
  C      -1.455913     -4.101011      3.353509
  C      -2.835198     -3.556836      3.111568
  O      -3.556655     -3.287070      4.065354
  C      -3.264667     -3.275689      1.669583
  C      -4.002741     -1.965811      1.592421
  C      -5.398789     -1.905168      1.585128
  C      -5.986897     -0.640191      1.642572
  N      -5.307533      0.503149      1.728786
  C      -3.949716      0.463908      1.760680
  C      -3.272959     -0.778734      1.647130
  C      -0.767796     -3.627983      4.482771
  C      -7.879232     -7.367806     12.547467
  C      -7.811844     -7.555776     11.043394
  O      -7.872651     -8.662946     10.500406
  N      -7.690173     -6.366942     10.350424
  C      -7.611633     -6.154973      8.963445
  C      -7.630539     -7.201885      8.016077
  C      -7.551078     -6.897388      6.659438
  C      -7.457918     -5.572978      6.240596
  F      -7.390242     -5.352450      4.898618
  C      -7.439581     -4.502125      7.151749
  C      -7.356105     -3.036239      6.811050
  O      -7.347349     -2.206906      7.719504
  C      -7.275533     -2.625552      5.349122
  C      -7.171933     -1.144336      5.126523
  C      -8.305647     -0.347993      4.923840
  C      -8.097940      1.007070      4.661720
  N      -6.904264      1.595172      4.587111
  C      -5.798070      0.840556      4.790629
  C      -5.921143     -0.545611      5.076635
  C      -7.515529     -4.832679      8.515203
  H     -11.882382      2.172341      6.554339
  H     -12.316328      1.974777      8.261132
  H     -12.567824      3.553961      7.460918
  H      -9.960847      1.194902      7.853879
  H      -7.946685      0.097580      7.872139
  H      -5.543665      0.112901      8.376738
  H      -5.428653      6.766402      8.963233
  H      -7.095711      6.140748      8.827883
  H      -7.924574      5.328085      6.677680
  H      -7.418623      4.172207      4.505245
  H      -3.655239      5.677770      7.344348
  H      -8.213706      4.272318      8.913225
  H       3.135546     -2.140370      7.245385
  H       1.887288     -1.301125      8.220311
  H       2.130378     -3.069348      8.382915
  H       2.118378     -4.120639      6.073196
  H       2.147186     -5.374548      4.137162
  H       0.906200     -6.274683      2.167024
  H      -2.383494     -3.272788      1.013552
  H      -3.904105     -4.113783      1.346147
  H      -6.007153     -2.810628      1.559425
  H      -7.078729     -0.542709      1.633891
  H      -2.183486     -0.834180      1.678240
  H      -1.260944     -2.902196      5.127109
  H      -7.980841     -8.353030     13.019260
  H      -6.971148     -6.875473     12.925290
  H      -8.736730     -6.736484     12.824557
  H      -7.655675     -5.517829     10.915421
  H      -7.707559     -8.234581      8.352302
  H      -7.564302     -7.691992      5.907708
  H      -8.154516     -3.043928      4.830853
  H      -6.405785     -3.143189      4.909017
  H      -9.310628     -0.774258      4.931080
  H      -8.957867      1.663057      4.489798
  H      -5.040522     -1.177694      5.177485
  H      -7.501050     -3.997392      9.223540
  N      -3.245627      4.678529      1.967372
  H      -3.415684      5.547041      2.476659
  H      -3.798240      4.707125      1.110570
  H      -2.260758      4.679734      1.689400
  N      -5.712962      3.319882      2.370816
  N      -6.654388      3.565267      1.797069
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.088311322870
  N      -3.206106      4.505970      4.790732
  Mo     -4.042064      3.063551      3.452238
  N      -4.610507      1.450544      4.636914
  C      -3.501591      0.637413      5.141511
  C      -2.308599      1.517705      5.439179
  N      -1.951199      2.300543      4.229779
  C      -1.090126      3.462081      4.560638
  C      -1.887143      4.467162      5.377515
  C      -1.270753      1.435708      3.223942
  C      -1.875054      1.726835      1.855453
  N      -3.318391      1.699148      1.959263
  H      -1.382492      5.453141      5.350961
  H      -1.923437      4.161777      6.441122
  H      -0.784058      3.915127      3.607830
  H      -0.176522      3.132736      5.087264
  H      -1.490683      1.018157      1.102714
  H      -1.552908      2.726177      1.519084
  H      -1.444512      0.385705      3.492268
  H      -0.182464      1.610726      3.253662
  H      -3.775973      0.124571      6.079161
  H      -3.224238     -0.158864      4.421659
  H      -2.573966      2.222000      6.234588
  H      -1.446902      0.915241      5.777836
  C     -11.840199      2.618353      7.421062
  C     -10.458855      3.070748      7.877742
  O     -10.178536      4.255876      8.063693
  N      -9.566276      2.037837      8.042101
  C      -8.201289      2.093713      8.384846
  C      -7.442177      0.921436      8.239286
  C      -6.082661      0.926557      8.532890
  C      -5.480658      2.102937      8.975631
  F      -4.140543      2.093186      9.191342
  C      -6.205178      3.293079      9.125793
  C      -5.552387      4.590186      9.499682
  O      -4.651209      4.666622     10.326992
  C      -6.022181      5.826021      8.708553
  C      -5.810088      5.518187      7.244528
  C      -6.886024      5.179496      6.401481
  C      -6.622224      4.570290      5.178504
  N      -5.370700      4.369890      4.759053
  C      -4.316024      4.827719      5.494875
  C      -4.500014      5.374604      6.772930
  C      -7.578241      3.266123      8.830026
  C       1.865054     -2.326803      7.840322
  C       0.870891     -2.503597      6.709596
  O      -0.042627     -1.712696      6.494279
  N       1.091548     -3.636205      5.950897
  C       0.392929     -4.075393      4.811348
  C       1.027013     -5.004102      3.965660
  C       0.391390     -5.475705      2.820755
  C      -0.872940     -4.996323      2.508926
  F      -1.479443     -5.471687      1.386564
  C      -1.542523     -4.089102      3.334081
  C      -2.913873     -3.551332      3.059275
  O      -3.667673     -3.316589      3.993490
  C      -3.300303     -3.243924      1.612296
  C      -4.021936     -1.923021      1.542416
  C      -5.414206     -1.845192      1.515182
  C      -5.990414     -0.574915      1.581525
  N      -5.305774      0.558532      1.693891
  C      -3.952806      0.502219      1.742785
  C      -3.284472     -0.745381      1.622814
  C      -0.899617     -3.644729      4.500779
  C      -7.552853     -7.045927     12.606416
  C      -7.551840     -7.324713     11.113599
  O      -7.552721     -8.451768     10.653092
  N      -7.524679     -6.188731     10.339236
  C      -7.500904     -6.048744      8.939392
  C      -7.489100     -7.129231      8.047440
  C      -7.452928     -6.885573      6.677213
  C      -7.428445     -5.589665      6.190800
  F      -7.386727     -5.434165      4.843166
  C      -7.440103     -4.486649      7.048412
  C      -7.403743     -3.034280      6.665704
  O      -7.415746     -2.194804      7.558970
  C      -7.327790     -2.631834      5.202726
  C      -7.227205     -1.145567      4.996493
  C      -8.361226     -0.335243      4.795227
  C      -8.149392      1.029963      4.563814
  N      -6.950164      1.613985      4.517842
  C      -5.843539      0.843878      4.723281
  C      -5.974283     -0.550298      4.976889
  C      -7.478415     -4.758272      8.423418
  H     -11.782600      2.105559      6.443295
  H     -12.284499      1.919870      8.150783
  H     -12.488222      3.495316      7.325572
  H      -9.910777      1.110042      7.808117
  H      -7.890943     -0.001337      7.859595
  H      -5.491469      0.022712      8.389999
  H      -5.418957      6.677549      9.052190
  H      -7.081556      6.040026      8.916950
  H      -7.916551      5.299466      6.732675
  H      -7.416170      4.184609      4.541166
  H      -3.644193      5.612520      7.408574
  H      -8.175673      4.167805      8.928421
  H       2.888815     -2.232043      7.449058
  H       1.608203     -1.422913      8.399948
  H       1.841366     -3.191190      8.518629
  H       1.921461     -4.173739      6.181499
  H       2.029919     -5.359465      4.205386
  H       0.867097     -6.206506      2.167328
  H      -2.400637     -3.240675      0.984004
  H      -3.941549     -4.066134      1.254543
  H      -6.028954     -2.741896      1.467633
  H      -7.077023     -0.465216      1.558107
  H      -2.198352     -0.812454      1.668700
  H      -1.418389     -2.943422      5.147954
  H      -7.568862     -7.988112     13.148921
  H      -6.650813     -6.481878     12.890924
  H      -8.437243     -6.458419     12.898136
  H      -7.517484     -5.317615     10.848329
  H      -7.505509     -8.138599      8.436743
  H      -7.438837     -7.706421      5.969693
  H      -8.204551     -3.053748      4.681894
  H      -6.452012     -3.142008      4.761636
  H      -9.369398     -0.756973      4.786722
  H      -9.012010      1.701101      4.400401
  H      -5.096853     -1.191138      5.084112
  H      -7.481442     -3.898199      9.089649
  N      -3.204324      4.696604      2.004017
  H      -3.364442      5.564984      2.526560
  H      -3.748206      4.748214      1.132683
  H      -2.214080      4.684838      1.742131
  N      -5.708179      3.385885      2.371932
  N      -6.642985      3.664878      1.789424
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.090384669074
  N      -3.208398      4.550999      4.733747
  Mo     -4.056307      3.066363      3.442543
  N      -4.609082      1.470066      4.662071
  C      -3.494612      0.677628      5.180865
  C      -2.306311      1.572461      5.450011
  N      -1.958491      2.325260      4.216937
  C      -1.094990      3.495803      4.510935
  C      -1.884988      4.519661      5.310251
  C      -1.285295      1.436487      3.225463
  C      -1.893904      1.700591      1.853304
  N      -3.338543      1.679491      1.963085
  H      -1.378256      5.501224      5.258418
  H      -1.916166      4.238994      6.380143
  H      -0.796984      3.925132      3.542900
  H      -0.176328      3.181281      5.037352
  H      -1.513764      0.976187      1.112540
  H      -1.568695      2.692118      1.495647
  H      -1.463862      0.393474      3.516877
  H      -0.195762      1.606770      3.247272
  H      -3.763322      0.186635      6.131979
  H      -3.215656     -0.133864      4.479197
  H      -2.573238      2.295904      6.229629
  H      -1.439960      0.985717      5.801130
  C     -11.760419      2.642646      7.377826
  C     -10.385923      3.105997      7.826723
  O     -10.116436      4.290993      8.028312
  N      -9.485003      2.081262      7.984032
  C      -8.122385      2.146785      8.334949
  C      -7.354796      0.981733      8.186087
  C      -5.997847      0.990518      8.496747
  C      -5.405801      2.164480      8.953784
  F      -4.066417      2.158296      9.187135
  C      -6.138913      3.348902      9.103956
  C      -5.494941      4.647120      9.482778
  O      -4.592366      4.723481     10.304473
  C      -5.968809      5.879757      8.689814
  C      -5.776732      5.563529      7.225962
  C      -6.864399      5.208541      6.405543
  C      -6.617780      4.582073      5.186941
  N      -5.371591      4.383157      4.750294
  C      -4.309237      4.864927      5.458314
  C      -4.474057      5.425643      6.733125
  C      -7.510177      3.317051      8.795465
  C       1.853002     -2.177191      7.811999
  C       0.842629     -2.395621      6.702767
  O      -0.078319     -1.615805      6.472128
  N       1.058148     -3.550595      5.980007
  C       0.346567     -4.025668      4.864279
  C       0.977664     -4.972392      4.038655
  C       0.330933     -5.478480      2.916250
  C      -0.941433     -5.015558      2.605513
  F      -1.558939     -5.525784      1.506057
  C      -1.608533     -4.090827      3.411710
  C      -2.987809     -3.569349      3.135133
  O      -3.741189     -3.328385      4.068728
  C      -3.377998     -3.273557      1.685420
  C      -4.085098     -1.945724      1.602496
  C      -5.478826     -1.854934      1.582901
  C      -6.040492     -0.577668      1.633511
  N      -5.340087      0.550482      1.724757
  C      -3.984822      0.482881      1.767405
  C      -3.331444     -0.774189      1.662346
  C      -0.954390     -3.612449      4.557876
  C      -7.669787     -7.305313     12.518082
  C      -7.636261     -7.520645     11.015925
  O      -7.670717     -8.634645     10.499044
  N      -7.556976     -6.346871     10.297888
  C      -7.501106     -6.154885      8.907902
  C      -7.496115     -7.210453      7.977341
  C      -7.431879     -6.921611      6.618985
  C      -7.377127     -5.604555      6.181755
  F      -7.317437     -5.401758      4.840867
  C      -7.383490     -4.525544      7.076914
  C      -7.331895     -3.061904      6.729364
  O      -7.355062     -2.235550      7.633362
  C      -7.264419     -2.642840      5.270681
  C      -7.186096     -1.157087      5.060884
  C      -8.326943     -0.372311      4.844129
  C      -8.133475      0.990120      4.597436
  N      -6.946365      1.594243      4.546891
  C      -5.834434      0.849465      4.765405
  C      -5.944808     -0.540159      5.040555
  C      -7.445405     -4.841116      8.441149
  H     -11.705686      2.145168      6.397844
  H     -12.190750      1.926838      8.096311
  H     -12.415412      3.513360      7.301966
  H      -9.819132      1.152464      7.741345
  H      -7.795831      0.061264      7.796227
  H      -5.399650      0.089981      8.357494
  H      -5.360536      6.730393      9.024053
  H      -7.025500      6.096325      8.908064
  H      -7.890374      5.325225      6.753519
  H      -7.419281      4.178961      4.569276
  H      -3.609678      5.679771      7.349513
  H      -8.113529      4.213285      8.896321
  H       2.871157     -2.094354      7.404977
  H       1.600623     -1.254517      8.341368
  H       1.842969     -3.017256      8.521495
  H       1.894791     -4.077156      6.216750
  H       1.987483     -5.313970      4.276922
  H       0.804444     -6.223857      2.278774
  H      -2.481544     -3.284805      1.051458
  H      -4.029723     -4.093314      1.340886
  H      -6.104943     -2.747006      1.551880
  H      -7.128186     -0.457253      1.614300
  H      -2.244316     -0.853036      1.702947
  H      -1.470342     -2.896557      5.190598
  H      -7.733457     -8.277993     13.012157
  H      -6.761324     -6.784337     12.859729
  H      -8.538487     -6.694195     12.808300
  H      -7.536516     -5.491264     10.845999
  H      -7.540246     -8.237043      8.328525
  H      -7.423858     -7.722855      5.881110
  H      -8.135457     -3.074839      4.752209
  H      -6.385576     -3.137673      4.824860
  H      -9.325894     -0.810996      4.829986
  H      -9.000497      1.638797      4.417355
  H      -5.059722     -1.161811      5.158324
  H      -7.447080     -3.999606      9.137084
  N      -3.236936      4.660444      1.951898
  H      -3.395137      5.537629      2.454806
  H      -3.785357      4.689924      1.087783
  H      -2.249448      4.643315      1.681487
  N      -5.728662      3.374112      2.385594
  N      -6.669841      3.635706      1.809818
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.090614838750
  N      -3.187813      4.581040      4.641821
  Mo     -4.054909      3.067127      3.391945
  N      -4.605627      1.487848      4.636668
  C      -3.490287      0.702933      5.163815
  C      -2.298669      1.602268      5.409989
  N      -1.954458      2.330762      4.160555
  C      -1.082437      3.501533      4.425373
  C      -1.860214      4.546554      5.208970
  C      -1.292639      1.419479      3.182103
  C      -1.902143      1.666483      1.808247
  N      -3.347578      1.659618      1.920876
  H      -1.345686      5.520440      5.134024
  H      -1.888358      4.288202      6.283839
  H      -0.787539      3.909223      3.446129
  H      -0.162559      3.193063      4.952766
  H      -1.529607      0.927323      1.077716
  H      -1.569219      2.649573      1.434568
  H      -1.482595      0.383734      3.490531
  H      -0.201321      1.578051      3.198780
  H      -3.755733      0.232064      6.126007
  H      -3.218060     -0.123118      4.476372
  H      -2.563008      2.341923      6.176421
  H      -1.431692      1.022658      5.771188
  C     -11.669235      2.592387      7.453522
  C     -10.301529      3.089506      7.897455
  O     -10.058909      4.285204      8.102852
  N      -9.375253      2.079866      8.046620
  C      -8.012281      2.168783      8.378091
  C      -7.235048      1.009245      8.224060
  C      -5.880329      1.030793      8.516383
  C      -5.297783      2.214705      8.952966
  F      -3.959983      2.220254      9.167619
  C      -6.039948      3.397672      9.100871
  C      -5.400561      4.707086      9.449148
  O      -4.488394      4.799489     10.261809
  C      -5.886584      5.927148      8.638159
  C      -5.713486      5.594810      7.177063
  C      -6.813759      5.228593      6.379927
  C      -6.587726      4.591969      5.162952
  N      -5.348667      4.392282      4.706716
  C      -4.277697      4.889112      5.387600
  C      -4.419464      5.459207      6.661256
  C      -7.410668      3.350076      8.820748
  C       1.446176     -2.140233      8.091511
  C       0.506345     -2.371586      6.922012
  O      -0.428319     -1.615061      6.657761
  N       0.798817     -3.510011      6.188337
  C       0.162903     -3.986687      5.024694
  C       0.864657     -4.903624      4.210060
  C       0.288622     -5.412847      3.046853
  C      -0.982611     -4.981696      2.684274
  F      -1.531105     -5.495405      1.546426
  C      -1.715921     -4.084023      3.476269
  C      -3.096253     -3.593256      3.149546
  O      -3.897830     -3.384117      4.056273
  C      -3.435776     -3.291846      1.688039
  C      -4.134178     -1.960598      1.594722
  C      -5.526789     -1.857527      1.561139
  C      -6.076128     -0.574325      1.603026
  N      -5.363402      0.547045      1.690668
  C      -4.008095      0.467351      1.742270
  C      -3.369061     -0.797349      1.655352
  C      -1.133112     -3.604417      4.662118
  C      -7.539287     -7.512533     12.401134
  C      -7.473235     -7.665819     10.895139
  O      -7.478993     -8.761926     10.336784
  N      -7.422286     -6.460103     10.219282
  C      -7.380858     -6.215595      8.832953
  C      -7.371196     -7.241345      7.864028
  C      -7.342730     -6.904881      6.507708
  C      -7.323868     -5.569170      6.111491
  F      -7.300506     -5.315171      4.769658
  C      -7.327558     -4.519189      7.045939
  C      -7.305737     -3.045635      6.729998
  O      -7.273928     -2.232315      7.658652
  C      -7.283910     -2.608951      5.271383
  C      -7.198999     -1.123075      5.072572
  C      -8.339665     -0.329066      4.881097
  C      -8.140013      1.031000      4.633444
  N      -6.947098      1.625278      4.560107
  C      -5.834889      0.872305      4.757289
  C      -5.950349     -0.515654      5.034794
  C      -7.355618     -4.881178      8.407664
  H     -11.608414      2.099857      6.469550
  H     -12.077233      1.860444      8.163690
  H     -12.348565      3.450603      7.391856
  H      -9.691077      1.141043      7.806106
  H      -7.670518      0.082666      7.849479
  H      -5.274555      0.132403      8.380481
  H      -5.274514      6.781874      8.954816
  H      -6.940994      6.145603      8.864115
  H      -7.833940      5.346262      6.744442
  H      -7.398506      4.178308      4.564024
  H      -3.545742      5.724539      7.257493
  H      -8.020408      4.242377      8.927679
  H       2.487233     -2.015392      7.741345
  H       1.132493     -1.232345      8.626514
  H       1.422796     -2.996484      8.784197
  H       1.638036     -4.016849      6.460533
  H       1.872470     -5.220660      4.490895
  H       0.816670     -6.137119      2.417439
  H      -2.522662     -3.300724      1.079501
  H      -4.079505     -4.108291      1.322027
  H      -6.161079     -2.743701      1.530747
  H      -7.164174     -0.443259      1.580251
  H      -2.282641     -0.887937      1.702874
  H      -1.703026     -2.912121      5.284485
  H      -7.584364     -8.509934     12.859565
  H      -6.659403     -6.980373     12.776285
  H      -8.424882     -6.937044     12.695191
  H      -7.423838     -5.623587     10.798155
  H      -7.392321     -8.283163      8.182689
  H      -7.337440     -7.682520      5.738987
  H      -8.178624     -3.025226      4.774627
  H      -6.421540     -3.109010      4.789128
  H      -9.344318     -0.759294      4.880284
  H      -9.006127      1.685252      4.469681
  H      -5.065010     -1.144903      5.135119
  H      -7.361836     -4.061850      9.133219
  N      -3.259974      4.615845      1.856642
  H      -3.406718      5.504354      2.338172
  H      -3.816676      4.625632      1.002409
  H      -2.277021      4.586204      1.573642
  N      -5.734548      3.367802      2.360805
  N      -6.679887      3.611293      1.794249
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.092199293003
  N      -3.193826      4.595098      4.636541
  Mo     -4.071123      3.067502      3.401497
  N      -4.624979      1.489478      4.640612
  C      -3.512503      0.707715      5.180798
  C      -2.322944      1.608105      5.427837
  N      -1.974910      2.325632      4.173732
  C      -1.095963      3.492731      4.428600
  C      -1.865016      4.548348      5.204605
  C      -1.317567      1.405036      3.200920
  C      -1.917029      1.655999      1.822856
  N      -3.362510      1.661738      1.926461
  H      -1.340569      5.517213      5.126165
  H      -1.896251      4.294764      6.280764
  H      -0.799474      3.890443      3.446211
  H      -0.177052      3.182598      4.957796
  H      -1.546455      0.912504      1.095902
  H      -1.573477      2.635219      1.448956
  H      -1.520748      0.372251      3.510340
  H      -0.224670      1.551714      3.224524
  H      -3.784503      0.241977      6.143444
  H      -3.235798     -0.122204      4.500214
  H      -2.591716      2.353781      6.186461
  H      -1.457438      1.032466      5.798186
  C     -11.568789      2.542547      7.370440
  C     -10.209216      3.030880      7.835878
  O      -9.968371      4.221459      8.052842
  N      -9.286258      2.022380      7.990406
  C      -7.928516      2.113564      8.345678
  C      -7.139801      0.962160      8.189583
  C      -5.787893      0.991892      8.503264
  C      -5.218768      2.175627      8.960359
  F      -3.882009      2.189279      9.193769
  C      -5.972956      3.349894      9.112551
  C      -5.347819      4.661264      9.477276
  O      -4.433750      4.753763     10.284954
  C      -5.847856      5.886251      8.682335
  C      -5.692135      5.570439      7.215117
  C      -6.801149      5.208689      6.427311
  C      -6.588097      4.580145      5.204172
  N      -5.353182      4.385522      4.733870
  C      -4.276883      4.886523      5.401285
  C      -4.404284      5.445435      6.681494
  C      -7.341778      3.293135      8.812937
  C       1.405417     -2.037032      8.080162
  C       0.461558     -2.289621      6.919770
  O      -0.474912     -1.541234      6.644002
  N       0.753678     -3.436946      6.206830
  C       0.116648     -3.931631      5.053414
  C       0.821880     -4.852935      4.254538
  C       0.247278     -5.381024      3.101554
  C      -1.026544     -4.964065      2.733231
  F      -1.574653     -5.497564      1.606641
  C      -1.763852     -4.062464      3.509248
  C      -3.148387     -3.591242      3.172653
  O      -3.954157     -3.387646      4.073054
  C      -3.483694     -3.292847      1.709343
  C      -4.169993     -1.954624      1.607817
  C      -5.562441     -1.841768      1.573932
  C      -6.102896     -0.554481      1.608647
  N      -5.383331      0.562584      1.692957
  C      -4.028506      0.473753      1.746579
  C      -3.396487     -0.795555      1.663814
  C      -1.182472     -3.563313      4.686367
  C      -7.528299     -7.453944     12.393867
  C      -7.494617     -7.626022     10.885889
  O      -7.524377     -8.727979     10.335192
  N      -7.432900     -6.429754     10.200614
  C      -7.394860     -6.202343      8.814274
  C      -7.389730     -7.238133      7.857618
  C      -7.352181     -6.918140      6.503363
  C      -7.323527     -5.589077      6.096260
  F      -7.292704     -5.353255      4.757163
  C      -7.327469     -4.529349      7.017774
  C      -7.301354     -3.059317      6.694306
  O      -7.285948     -2.243044      7.614828
  C      -7.277738     -2.625432      5.239773
  C      -7.204536     -1.138697      5.043239
  C      -8.346621     -0.352614      4.837304
  C      -8.152891      1.009956      4.594613
  N      -6.964654      1.613698      4.538280
  C      -5.851905      0.867770      4.748722
  C      -5.961567     -0.521140      5.022846
  C      -7.361967     -4.875137      8.377961
  H     -11.496412      2.062819      6.383038
  H     -11.985856      1.803566      8.069151
  H     -12.244594      3.401413      7.307499
  H      -9.594681      1.087630      7.731848
  H      -7.563718      0.036366      7.796604
  H      -5.173514      0.100430      8.366873
  H      -5.235625      6.739594      9.001775
  H      -6.900010      6.098622      8.924445
  H      -7.817401      5.320932      6.804146
  H      -7.403970      4.165505      4.613188
  H      -3.523949      5.710528      7.268967
  H      -7.961203      4.178195      8.922796
  H       2.442549     -1.919935      7.725675
  H       1.094387     -1.121370      8.596185
  H       1.385818     -2.878574      8.789410
  H       1.594982     -3.936178      6.485493
  H       1.831827     -5.158472      4.539586
  H       0.777684     -6.109071      2.484815
  H      -2.568846     -3.311736      1.103244
  H      -4.135681     -4.103720      1.345169
  H      -6.203460     -2.723701      1.546823
  H      -7.189833     -0.416782      1.582702
  H      -2.310730     -0.892963      1.714040
  H      -1.754584     -2.867403      5.297010
  H      -7.582368     -8.444067     12.859284
  H      -6.626187     -6.934468     12.751126
  H      -8.401300     -6.857803     12.701817
  H      -7.418304     -5.586878     10.772377
  H      -7.416039     -8.274531      8.185514
  H      -7.346480     -7.703635      5.744980
  H      -8.164615     -3.051773      4.740847
  H      -6.410490     -3.114265      4.762572
  H      -9.347904     -0.789286      4.823511
  H      -9.020298      1.658087      4.420435
  H      -5.075275     -1.143769      5.135687
  H      -7.364908     -4.048298      9.093985
  N      -3.266118      4.602313      1.852714
  H      -3.406720      5.494729      2.331583
  H      -3.822864      4.611297      0.996021
  H      -2.283008      4.564047      1.571348
  N      -5.751713      3.390830      2.380890
  N      -6.700460      3.646733      1.817817
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.093116875424
  N      -3.188606      4.616194      4.604566
  Mo     -4.086428      3.072782      3.393536
  N      -4.640638      1.500306      4.636601
  C      -3.528507      0.720764      5.184012
  C      -2.337055      1.620936      5.423863
  N      -1.990789      2.324325      4.161388
  C      -1.101307      3.487347      4.395710
  C      -1.854760      4.559402      5.163589
  C      -1.344825      1.389557      3.194942
  C      -1.940857      1.637961      1.815468
  N      -3.386032      1.659502      1.917711
  H      -1.320153      5.521750      5.071665
  H      -1.881372      4.317580      6.242392
  H      -0.808290      3.869215      3.406167
  H      -0.181075      3.177217      4.923119
  H      -1.577463      0.886175      1.093614
  H      -1.587038      2.610964      1.435012
  H      -1.561564      0.361482      3.510549
  H      -0.250086      1.522282      3.218320
  H      -3.802478      0.262520      6.149467
  H      -3.252492     -0.115028      4.510298
  H      -2.604573      2.374056      6.175646
  H      -1.471944      1.047097      5.799579
  C     -11.450839      2.524997      7.291315
  C     -10.099273      3.012742      7.782127
  O      -9.865333      4.201456      8.013443
  N      -9.176163      2.007259      7.943605
  C      -7.822569      2.100019      8.318206
  C      -7.027444      0.954905      8.160862
  C      -5.677389      0.988688      8.490323
  C      -5.115851      2.170060      8.961836
  F      -3.779810      2.189739      9.204561
  C      -5.876571      3.336781      9.117671
  C      -5.257415      4.646893      9.488579
  O      -4.341049      4.742408     10.293629
  C      -5.771698      5.875163      8.709016
  C      -5.641461      5.571562      7.236168
  C      -6.764192      5.214776      6.465132
  C      -6.572698      4.589545      5.236799
  N      -5.345649      4.394184      4.745553
  C      -4.259067      4.897538      5.392189
  C      -4.363871      5.450628      6.677814
  C      -7.244744      3.276048      8.803635
  C       1.129944     -1.983029      8.223315
  C       0.225044     -2.247090      7.035894
  O      -0.710110     -1.510717      6.730320
  N       0.551828     -3.390319      6.333960
  C      -0.043480     -3.891449      5.161877
  C       0.694243     -4.802635      4.384770
  C       0.160196     -5.335982      3.215419
  C      -1.105585     -4.933987      2.809730
  F      -1.615397     -5.473889      1.668962
  C      -1.874012     -4.042680      3.563182
  C      -3.254025     -3.592395      3.190091
  O      -4.085787     -3.407655      4.069440
  C      -3.559142     -3.295324      1.720367
  C      -4.229858     -1.948909      1.610744
  C      -5.620902     -1.820429      1.570830
  C      -6.147547     -0.527000      1.600375
  N      -5.416969      0.582118      1.684034
  C      -4.063553      0.478281      1.742488
  C      -3.444360     -0.798384      1.667334
  C      -1.333793     -3.538143      4.756487
  C      -7.397114     -7.486017     12.340650
  C      -7.367180     -7.658694     10.834982
  O      -7.374631     -8.759314     10.289992
  N      -7.331963     -6.463914     10.147376
  C      -7.305856     -6.233388      8.761727
  C      -7.288982     -7.264446      7.802909
  C      -7.265509     -6.939122      6.450037
  C      -7.260198     -5.609345      6.046641
  F      -7.241761     -5.369805      4.709240
  C      -7.273408     -4.553954      6.971274
  C      -7.264041     -3.081902      6.657353
  O      -7.262675     -2.275055      7.581812
  C      -7.264846     -2.632344      5.206612
  C      -7.208352     -1.142087      5.023388
  C      -8.354228     -0.362019      4.817751
  C      -8.168407      1.003902      4.584056
  N      -6.983833      1.615472      4.533660
  C      -5.867357      0.875007      4.742963
  C      -5.970364     -0.515355      5.010774
  C      -7.296592     -4.905716      8.329105
  H     -11.361760      2.057176      6.298492
  H     -11.875348      1.776583      7.977582
  H     -12.128737      3.380905      7.226979
  H      -9.476406      1.075892      7.666753
  H      -7.444774      0.031126      7.754620
  H      -5.058461      0.102421      8.352656
  H      -5.156001      6.727002      9.025878
  H      -6.820177      6.083050      8.970739
  H      -7.773848      5.325151      6.859791
  H      -7.398308      4.175117      4.659579
  H      -3.473185      5.714069      7.250595
  H      -7.869284      4.155842      8.915374
  H       2.174346     -1.857726      7.900339
  H       0.795917     -1.070775      8.726214
  H       1.096332     -2.821899      8.933701
  H       1.389013     -3.878997      6.638931
  H       1.697745     -5.096037      4.699056
  H       0.715178     -6.056494      2.615055
  H      -2.634112     -3.323154      1.130881
  H      -4.214658     -4.097996      1.344939
  H      -6.271736     -2.694704      1.543372
  H      -7.232235     -0.377333      1.569480
  H      -2.360177     -0.907208      1.722719
  H      -1.930386     -2.850971      5.350073
  H      -7.428895     -8.474250     12.808668
  H      -6.504299     -6.947923     12.690119
  H      -8.279343     -6.909620     12.652091
  H      -7.330580     -5.622908     10.717395
  H      -7.296473     -8.301383      8.127837
  H      -7.251983     -7.720938      5.690101
  H      -8.150610     -3.065676      4.713955
  H      -6.396404     -3.102854      4.714433
  H      -9.351504     -0.804999      4.795874
  H      -9.039285      1.647815      4.409323
  H      -5.081752     -1.133281      5.123663
  H      -7.306523     -4.082333      9.047352
  N      -3.282615      4.579830      1.817656
  H      -3.411545      5.480300      2.285533
  H      -3.845744      4.581452      0.964090
  H      -2.301714      4.527018      1.530532
  N      -5.773731      3.414508      2.394752
  N      -6.727571      3.676446      1.841604
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.094086326148
  N      -3.169733      4.614677      4.567909
  Mo     -4.089997      3.065467      3.369711
  N      -4.659625      1.499829      4.607624
  C      -3.557259      0.713409      5.169461
  C      -2.360796      1.606875      5.411973
  N      -2.004042      2.297571      4.146182
  C      -1.098960      3.449660      4.368121
  C      -1.834096      4.540892      5.124215
  C      -1.368446      1.348258      3.188643
  C      -1.949569      1.602096      1.804925
  N      -3.394416      1.646073      1.894479
  H      -1.284089      5.494487      5.020907
  H      -1.861172      4.310002      6.205306
  H      -0.800830      3.815131      3.374647
  H      -0.183565      3.132441      4.899936
  H      -1.592916      0.842281      1.088883
  H      -1.578090      2.568226      1.423563
  H      -1.606540      0.325125      3.504431
  H      -0.271760      1.460480      3.220849
  H      -3.842812      0.262545      6.134491
  H      -3.282969     -0.129628      4.504973
  H      -2.629384      2.367696      6.154894
  H      -1.502521      1.030190      5.798600
  C     -11.334183      2.428302      7.301765
  C      -9.994716      2.927494      7.814107
  O      -9.779244      4.116611      8.059427
  N      -9.060353      1.933788      7.974091
  C      -7.710328      2.042329      8.350658
  C      -6.902619      0.904601      8.197173
  C      -5.554066      0.952624      8.526097
  C      -5.004720      2.141670      8.988080
  F      -3.669298      2.175360      9.225765
  C      -5.777858      3.301481      9.139715
  C      -5.166037      4.616766      9.497781
  O      -4.244206      4.723997     10.297169
  C      -5.693542      5.840887      8.720419
  C      -5.581874      5.545539      7.244701
  C      -6.716239      5.200906      6.485401
  C      -6.544527      4.587494      5.249437
  N      -5.324501      4.389656      4.740748
  C      -4.229339      4.886190      5.373136
  C      -4.313616      5.426675      6.666116
  C      -7.146547      3.225258      8.832108
  C       0.828292     -1.882843      8.374170
  C      -0.030000     -2.171755      7.159702
  O      -0.985122     -1.470766      6.831499
  N       0.363876     -3.294386      6.460034
  C      -0.174314     -3.807152      5.266633
  C       0.618872     -4.687319      4.510283
  C       0.141231     -5.230930      3.322749
  C      -1.124069     -4.869528      2.878110
  F      -1.578993     -5.419775      1.720460
  C      -1.945566     -4.008478      3.608836
  C      -3.327975     -3.605281      3.195950
  O      -4.188143     -3.451438      4.052491
  C      -3.604341     -3.308195      1.720498
  C      -4.266147     -1.956441      1.599558
  C      -5.656510     -1.816794      1.549600
  C      -6.173065     -0.518372      1.569769
  N      -5.434674      0.586179      1.651536
  C      -4.082019      0.471374      1.719687
  C      -3.472636     -0.811354      1.657227
  C      -1.461670     -3.494097      4.820594
  C      -7.260066     -7.462627     12.284058
  C      -7.268174     -7.636400     10.775207
  O      -7.281120     -8.737066     10.228734
  N      -7.254027     -6.442872     10.087641
  C      -7.256908     -6.213582      8.701426
  C      -7.250260     -7.244406      7.742708
  C      -7.252651     -6.920585      6.390718
  C      -7.264508     -5.592466      5.987721
  F      -7.270823     -5.355006      4.651849
  C      -7.267780     -4.537306      6.911979
  C      -7.269054     -3.066987      6.599208
  O      -7.238274     -2.261195      7.523755
  C      -7.311975     -2.616429      5.152060
  C      -7.248670     -1.126294      4.974490
  C      -8.389216     -0.334003      4.782845
  C      -8.191859      1.031515      4.554337
  N      -7.001787      1.633500      4.502690
  C      -5.890857      0.881593      4.702804
  C      -6.004301     -0.509625      4.957691
  C      -7.263950     -4.887505      8.269299
  H     -11.227486      1.978726      6.301457
  H     -11.754459      1.661931      7.971324
  H     -12.023963      3.275098      7.244375
  H      -9.342355      1.002243      7.680937
  H      -7.311349     -0.024515      7.797208
  H      -4.927059      0.070853      8.394072
  H      -5.076284      6.693248      9.033856
  H      -6.739183      6.044790      8.994825
  H      -7.720003      5.312932      6.893383
  H      -7.379251      4.181349      4.680167
  H      -3.413851      5.682747      7.228000
  H      -7.780626      4.099206      8.944221
  H       1.875338     -1.716699      8.083307
  H       0.445353     -0.987743      8.870710
  H       0.805176     -2.727457      9.079097
  H       1.209392     -3.752926      6.788490
  H       1.621413     -4.948320      4.855447
  H       0.739013     -5.928357      2.737810
  H      -2.669418     -3.337919      1.147218
  H      -4.258728     -4.106569      1.334720
  H      -6.315298     -2.685130      1.521644
  H      -7.256661     -0.360987      1.532053
  H      -2.389846     -0.927793      1.721890
  H      -2.099411     -2.831420      5.397280
  H      -7.275022     -8.449904     12.751525
  H      -6.358138     -6.920871     12.612367
  H      -8.139664     -6.890339     12.620135
  H      -7.245346     -5.601636     10.658506
  H      -7.243245     -8.280162      8.067556
  H      -7.245562     -7.702006      5.631484
  H      -8.213035     -3.045022      4.682183
  H      -6.457764     -3.085602      4.634420
  H      -9.391874     -0.766613      4.766021
  H      -9.058428      1.684515      4.388381
  H      -5.120670     -1.135463      5.063886
  H      -7.264842     -4.064299      8.987344
  N      -3.282865      4.540360      1.761316
  H      -3.392092      5.452611      2.211874
  H      -3.852516      4.533821      0.909960
  H      -2.304105      4.465431      1.469739
  N      -5.780663      3.439251      2.388384
  N      -6.737605      3.716640      1.842584
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.094982772904
  N      -3.152011      4.611664      4.522305
  Mo     -4.098517      3.053019      3.344975
  N      -4.666210      1.496143      4.589116
  C      -3.566398      0.708278      5.153603
  C      -2.364668      1.598486      5.384353
  N      -2.011280      2.276482      4.110866
  C      -1.094242      3.422898      4.309853
  C      -1.809737      4.529360      5.062169
  C      -1.390362      1.315040      3.156297
  C      -1.972388      1.569926      1.773618
  N      -3.416492      1.628934      1.867013
  H      -1.251913      5.476136      4.943319
  H      -1.825365      4.308759      6.145445
  H      -0.804829      3.773185      3.308121
  H      -0.175210      3.104719      4.835190
  H      -1.626004      0.804040      1.058981
  H      -1.591842      2.530415      1.387223
  H      -1.640088      0.296014      3.476179
  H      -0.292113      1.413380      3.184359
  H      -3.852401      0.266055      6.122042
  H      -3.297203     -0.141355      4.495764
  H      -2.627030      2.367198      6.121718
  H      -1.508637      1.020156      5.772892
  C     -11.182835      2.342014      7.288534
  C      -9.857077      2.853676      7.820512
  O      -9.662785      4.043652      8.076855
  N      -8.908672      1.871333      7.977502
  C      -7.561444      1.996095      8.355052
  C      -6.740782      0.867863      8.195598
  C      -5.393207      0.931320      8.520709
  C      -4.856415      2.126264      8.986128
  F      -3.520907      2.174706      9.221010
  C      -5.642541      3.277014      9.143580
  C      -5.042205      4.598942      9.500849
  O      -4.107816      4.711119     10.280583
  C      -5.590241      5.819911      8.732229
  C      -5.509027      5.528633      7.254132
  C      -6.658940      5.187561      6.517692
  C      -6.513146      4.578131      5.276580
  N      -5.304557      4.382122      4.741200
  C      -4.195826      4.877776      5.349736
  C      -4.253855      5.411199      6.648178
  C      -7.011300      3.185364      8.839240
  C       0.422518     -1.756213      8.568194
  C      -0.367474     -2.071307      7.314546
  O      -1.338063     -1.409839      6.950044
  N       0.107100     -3.169346      6.624143
  C      -0.354596     -3.696315      5.404574
  C       0.506518     -4.540703      4.680037
  C       0.104364     -5.096158      3.469559
  C      -1.154045     -4.782931      2.970249
  F      -1.534827     -5.345804      1.791750
  C      -2.041674     -3.958525      3.667920
  C      -3.421489     -3.609620      3.200907
  O      -4.319925     -3.489834      4.024682
  C      -3.655100     -3.320328      1.717287
  C      -4.311461     -1.966936      1.582092
  C      -5.699669     -1.819245      1.519980
  C      -6.208567     -0.517408      1.534778
  N      -5.465325      0.583605      1.619807
  C      -4.114125      0.460013      1.696326
  C      -3.512914     -0.826700      1.642637
  C      -1.632460     -3.432001      4.902354
  C      -7.119361     -7.517966     12.209440
  C      -7.150993     -7.675653     10.698706
  O      -7.160482     -8.770707     10.140799
  N      -7.162950     -6.474674     10.023363
  C      -7.195329     -6.231062      8.639396
  C      -7.198908     -7.252091      7.670496
  C      -7.233992     -6.914960      6.321503
  C      -7.267833     -5.582932      5.931471
  F      -7.306578     -5.332726      4.598005
  C      -7.258841     -4.536981      6.866215
  C      -7.273541     -3.063929      6.567320
  O      -7.203488     -2.265902      7.500142
  C      -7.354331     -2.600977      5.126667
  C      -7.278801     -1.110279      4.959678
  C      -8.412291     -0.305177      4.781670
  C      -8.203267      1.059923      4.561012
  N      -7.007623      1.649748      4.504625
  C      -5.902319      0.885580      4.690051
  C      -6.027957     -0.505807      4.936515
  C      -7.222597     -4.900701      8.220427
  H     -11.058684      1.905521      6.284268
  H     -11.595267      1.562266      7.944730
  H     -11.887066      3.180301      7.233206
  H      -9.171719      0.938971      7.669223
  H      -7.139694     -0.065261      7.792067
  H      -4.758346      0.055677      8.382924
  H      -4.970334      6.674967      9.032627
  H      -6.631004      6.018559      9.030193
  H      -7.653906      5.297662      6.947003
  H      -7.359808      4.172709      4.724031
  H      -3.342984      5.664958      7.192132
  H      -7.654956      4.051902      8.956799
  H       1.473810     -1.542927      8.325201
  H      -0.020760     -0.882086      9.053368
  H       0.403784     -2.607091      9.265785
  H       0.956600     -3.593240      6.987328
  H       1.502672     -4.764345      5.068544
  H       0.755196     -5.766806      2.908774
  H      -2.706095     -3.349007      1.168933
  H      -4.300444     -4.118126      1.315942
  H      -6.363926     -2.682788      1.488967
  H      -7.290756     -0.354191      1.490329
  H      -2.431880     -0.948772      1.716739
  H      -2.321646     -2.798673      5.453489
  H      -7.114759     -8.510587     12.666846
  H      -6.218825     -6.969218     12.528243
  H      -7.999957     -6.960188     12.566196
  H      -7.153774     -5.639353     10.602633
  H      -7.174909     -8.291064      7.984994
  H      -7.235721     -7.688658      5.554512
  H      -8.270950     -3.017921      4.676708
  H      -6.517922     -3.071674      4.582724
  H      -9.418961     -0.728118      4.766842
  H      -9.064354      1.723226      4.405426
  H      -5.149170     -1.142102      5.030385
  H      -7.214276     -4.084851      8.946527
  N      -3.296153      4.500001      1.709608
  H      -3.388981      5.420667      2.146591
  H      -3.876901      4.485320      0.866894
  H      -2.322842      4.407437      1.408071
  N      -5.793519      3.447600      2.388553
  N      -6.753218      3.732850      1.855349
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.096043831193
  N      -3.117985      4.578384      4.476560
  Mo     -4.090414      3.021723      3.308548
  N      -4.665119      1.475304      4.558615
  C      -3.574642      0.682238      5.130269
  C      -2.365333      1.564875      5.353525
  N      -2.006323      2.229244      4.074907
  C      -1.074836      3.366998      4.254712
  C      -1.770564      4.490617      5.000334
  C      -1.398973      1.254363      3.125671
  C      -1.976750      1.511831      1.742603
  N      -3.420973      1.588584      1.835482
  H      -1.205117      5.430353      4.863378
  H      -1.774654      4.282165      6.085809
  H      -0.789536      3.701499      3.246001
  H      -0.155680      3.044615      4.776722
  H      -1.640429      0.739930      1.029602
  H      -1.583312      2.466418      1.353151
  H      -1.662576      0.239228      3.448402
  H      -0.298940      1.336855      3.152326
  H      -3.867277      0.250267      6.100299
  H      -3.309708     -0.175890      4.482682
  H      -2.621662      2.343099      6.083548
  H      -1.517759      0.979451      5.747901
  C     -11.062173      2.241518      7.353224
  C      -9.750877      2.778097      7.899654
  O      -9.586486      3.968292      8.184606
  N      -8.779824      1.814611      8.042075
  C      -7.430996      1.960406      8.407673
  C      -6.602729      0.838824      8.245276
  C      -5.252940      0.915127      8.551495
  C      -4.720692      2.118562      9.001204
  F      -3.383970      2.180701      9.215633
  C      -5.514561      3.263911      9.158437
  C      -4.919227      4.595961      9.491568
  O      -3.981208      4.729239     10.270495
  C      -5.489389      5.804916      8.719571
  C      -5.430484      5.505241      7.242703
  C      -6.593158      5.168390      6.525487
  C      -6.469511      4.562296      5.280204
  N      -5.271507      4.363568      4.723550
  C      -4.149284      4.849950      5.315700
  C      -4.186178      5.380512      6.617323
  C      -6.885165      3.158479      8.875458
  C       0.028796     -1.584219      8.734904
  C      -0.691004     -1.934729      7.448452
  O      -1.698604     -1.342860      7.061729
  N      -0.108760     -2.979990      6.756823
  C      -0.487621     -3.525113      5.516430
  C       0.456206     -4.305089      4.819308
  C       0.137095     -4.876256      3.591490
  C      -1.122102     -4.645056      3.046268
  F      -1.418643     -5.224454      1.852038
  C      -2.090658     -3.886241      3.714209
  C      -3.474486     -3.624046      3.200221
  O      -4.405170     -3.551197      3.995559
  C      -3.681109     -3.354543      1.709787
  C      -4.336514     -2.002577      1.557081
  C      -5.723653     -1.849570      1.487761
  C      -6.226599     -0.545209      1.497182
  N      -5.479635      0.554858      1.582307
  C      -4.128976      0.424917      1.664142
  C      -3.534695     -0.865292      1.617457
  C      -1.762176     -3.342828      4.966530
  C      -7.009724     -7.593165     12.124710
  C      -7.060822     -7.727453     10.614389
  O      -7.066814     -8.814626     10.041647
  N      -7.102811     -6.515767      9.956899
  C      -7.176968     -6.251080      8.576729
  C      -7.213085     -7.258572      7.591722
  C      -7.299109     -6.901111      6.247123
  C      -7.346896     -5.561776      5.877752
  F      -7.439548     -5.291216      4.547565
  C      -7.299004     -4.528732      6.828925
  C      -7.307483     -3.051122      6.548877
  O      -7.186934     -2.264378      7.488101
  C      -7.434765     -2.574324      5.117108
  C      -7.323889     -1.086084      4.950899
  C      -8.440674     -0.257806      4.787780
  C      -8.205273      1.100555      4.559794
  N      -6.999030      1.664678      4.491226
  C      -5.908651      0.880018      4.664268
  C      -6.059749     -0.508618      4.908321
  C      -7.217170     -4.913129      8.178131
  H     -10.924027      1.835346      6.338942
  H     -11.454063      1.432198      7.985864
  H     -11.788627      3.060491      7.320608
  H      -9.021902      0.881167      7.715540
  H      -7.001009     -0.099115      7.852520
  H      -4.615242      0.042045      8.409408
  H      -4.872403      6.669123      9.001310
  H      -6.527879      5.995966      9.033246
  H      -7.580481      5.280659      6.971277
  H      -7.327066      4.162481      4.739982
  H      -3.266354      5.630453      7.146821
  H      -7.532642      4.021037      8.994274
  H       1.069597     -1.285764      8.533451
  H      -0.498650     -0.754814      9.218688
  H       0.051192     -2.447742      9.417510
  H       0.758129     -3.344498      7.144765
  H       1.450780     -4.467232      5.244465
  H       0.853611     -5.498422      3.052375
  H      -2.722833     -3.379854      1.178274
  H      -4.317457     -4.157096      1.304509
  H      -6.393113     -2.709418      1.456245
  H      -7.308454     -0.378843      1.449654
  H      -2.454805     -0.991036      1.699927
  H      -2.514392     -2.762104      5.495409
  H      -6.984334     -8.593797     12.567822
  H      -6.116219     -7.035721     12.437959
  H      -7.891272     -7.055333     12.499723
  H      -7.088944     -5.689031     10.547849
  H      -7.178858     -8.303436      7.889458
  H      -7.330861     -7.664353      5.467056
  H      -8.377018     -2.965735      4.698205
  H      -6.631344     -3.062691      4.541509
  H      -9.455691     -0.660998      4.785197
  H      -9.052448      1.780507      4.411543
  H      -5.192471     -1.162972      4.988905
  H      -7.180033     -4.107512      8.916938
  N      -3.291858      4.444341      1.647055
  H      -3.366360      5.375990      2.062593
  H      -3.884382      4.417801      0.814668
  H      -2.324467      4.332009      1.335556
  N      -5.787349      3.437625      2.366907
  N      -6.745993      3.735036      1.842342
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.097113913892
  N      -3.068125      4.534301      4.425824
  Mo     -4.075506      2.986852      3.265507
  N      -4.659616      1.448912      4.517118
  C      -3.579316      0.644634      5.088123
  C      -2.358984      1.513669      5.306729
  N      -1.994433      2.168151      4.024628
  C      -1.044595      3.292214      4.187938
  C      -1.715214      4.432622      4.931517
  C      -1.406907      1.181328      3.075599
  C      -1.984529      1.446901      1.694065
  N      -3.428409      1.545922      1.792596
  H      -1.138403      5.363064      4.779108
  H      -1.707362      4.232203      6.018448
  H      -0.764431      3.614226      3.173651
  H      -0.125391      2.959776      4.703356
  H      -1.663014      0.670018      0.979554
  H      -1.576749      2.394707      1.302408
  H      -1.686760      0.170677      3.399563
  H      -0.305140      1.244311      3.097457
  H      -3.876438      0.218182      6.057953
  H      -3.323148     -0.219080      4.444345
  H      -2.604946      2.298684      6.034371
  H      -1.522072      0.914146      5.703588
  C     -10.903783      2.128481      7.413645
  C      -9.605745      2.683932      7.973663
  O      -9.466701      3.870698      8.288846
  N      -8.615878      1.737014      8.096689
  C      -7.264409      1.899727      8.447633
  C      -6.429632      0.782012      8.284678
  C      -5.075187      0.868027      8.571995
  C      -4.545316      2.079911      9.002339
  F      -3.205162      2.152404      9.199719
  C      -5.346249      3.221382      9.159540
  C      -4.753594      4.560260      9.475283
  O      -3.803754      4.702366     10.237975
  C      -5.346660      5.764931      8.715395
  C      -5.321828      5.467901      7.236643
  C      -6.501825      5.145797      6.540820
  C      -6.407209      4.549707      5.287549
  N      -5.222649      4.343847      4.706448
  C      -4.083086      4.812687      5.280614
  C      -4.092189      5.335927      6.586454
  C      -6.719876      3.105240      8.898124
  C      -0.497872     -1.315351      8.906447
  C      -1.126092     -1.719769      7.587431
  O      -2.163244     -1.214224      7.158242
  N      -0.424896     -2.706276      6.918081
  C      -0.700464     -3.282573      5.663625
  C       0.333906     -3.990877      5.016668
  C       0.118828     -4.590640      3.779221
  C      -1.127240     -4.462004      3.172429
  F      -1.317656     -5.072474      1.971615
  C      -2.183735     -3.776162      3.787804
  C      -3.559879     -3.621541      3.212055
  O      -4.528788     -3.603078      3.967369
  C      -3.723375     -3.385766      1.711649
  C      -4.378493     -2.036492      1.537012
  C      -5.764713     -1.874681      1.464042
  C      -6.257879     -0.566342      1.467373
  N      -5.503136      0.530868      1.546417
  C      -4.152544      0.390499      1.625992
  C      -3.569949     -0.904885      1.589756
  C      -1.957065     -3.202238      5.050992
  C      -6.888312     -7.690294     12.022035
  C      -6.970925     -7.799437     10.512333
  O      -6.989958     -8.878180      9.922337
  N      -7.030389     -6.575847      9.876254
  C      -7.144158     -6.288483      8.503335
  C      -7.220219     -7.280940      7.504542
  C      -7.350424     -6.901136      6.168702
  C      -7.401693     -5.554288      5.821322
  F      -7.542515     -5.261339      4.498946
  C      -7.309833     -4.535987      6.785992
  C      -7.306174     -3.053816      6.526225
  O      -7.130256     -2.282782      7.470424
  C      -7.491022     -2.557030      5.105813
  C      -7.351637     -1.071168      4.941086
  C      -8.457254     -0.223465      4.805185
  C      -8.204444      1.129244      4.569723
  N      -6.990333      1.671415      4.478876
  C      -5.910177      0.870005      4.631212
  C      -6.078311     -0.515873      4.872184
  C      -7.185534     -4.942854      8.126465
  H     -10.754217      1.754602      6.389501
  H     -11.274875      1.290811      8.021831
  H     -11.649988      2.928308      7.404516
  H      -8.841300      0.805292      7.751470
  H      -6.830088     -0.160384      7.907078
  H      -4.434442     -0.004870      8.429743
  H      -4.727881      6.632944      8.980235
  H      -6.378233      5.951353      9.054396
  H      -7.479159      5.262162      7.007238
  H      -7.278517      4.162490      4.760565
  H      -3.160511      5.576541      7.099528
  H      -7.370559      3.965255      9.018045
  H       0.522557     -0.926828      8.752920
  H      -1.116744     -0.535822      9.368168
  H      -0.432930     -2.177260      9.587926
  H       0.451699     -2.996804      7.344758
  H       1.316030     -4.076226      5.489856
  H       0.907336     -5.159100      3.280251
  H      -2.751808     -3.407088      1.206199
  H      -4.344361     -4.195962      1.299529
  H      -6.441923     -2.728907      1.437514
  H      -7.339358     -0.393649      1.421457
  H      -2.491006     -1.037673      1.676890
  H      -2.778013     -2.680028      5.539837
  H      -6.852545     -8.699815     12.447877
  H      -5.991511     -7.136593     12.326232
  H      -7.761446     -7.159903     12.421764
  H      -7.000853     -5.758123     10.479516
  H      -7.183681     -8.331772      7.784383
  H      -7.415235     -7.652381      5.378036
  H      -8.460523     -2.921684      4.727139
  H      -6.726324     -3.060633      4.489954
  H      -9.478598     -0.610471      4.825268
  H      -9.043137      1.823601      4.438776
  H      -5.219110     -1.182756      4.936495
  H      -7.115339     -4.148969      8.875781
  N      -3.280950      4.389705      1.583835
  H      -3.334353      5.330886      1.980150
  H      -3.887803      4.355423      0.763299
  H      -2.320815      4.256457      1.259979
  N      -5.774086      3.431960      2.340852
  N      -6.730943      3.747805      1.826872
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.098340189224
  N      -3.051376      4.499081      4.403461
  Mo     -4.080370      2.964068      3.238756
  N      -4.685565      1.432878      4.479974
  C      -3.620193      0.614262      5.052291
  C      -2.387802      1.464517      5.281327
  N      -2.007084      2.116924      4.004369
  C      -1.043152      3.227509      4.168029
  C      -1.698661      4.379790      4.907216
  C      -1.429808      1.126173      3.053600
  C      -1.999965      1.407626      1.671354
  N      -3.443958      1.521246      1.768158
  H      -1.108179      5.301935      4.751697
  H      -1.692822      4.181248      5.994751
  H      -0.757686      3.544879      3.154067
  H      -0.128743      2.882418      4.683484
  H      -1.685578      0.631716      0.952671
  H      -1.579929      2.352604      1.286191
  H      -1.724141      0.117734      3.371589
  H      -0.327132      1.173965      3.078597
  H      -3.928378      0.187801      6.016438
  H      -3.370447     -0.251529      4.406824
  H      -2.626513      2.251803      6.010243
  H      -1.566456      0.845246      5.682987
  C     -10.769936      2.027452      7.413349
  C      -9.486671      2.592584      7.994045
  O      -9.367698      3.771718      8.334977
  N      -8.483639      1.660207      8.097187
  C      -7.132134      1.838529      8.440505
  C      -6.284748      0.729659      8.275682
  C      -4.925635      0.830185      8.554567
  C      -4.406024      2.049575      8.980054
  F      -3.061793      2.136176      9.175906
  C      -5.221040      3.182130      9.139974
  C      -4.645492      4.529603      9.458196
  O      -3.685126      4.677156     10.200331
  C      -5.268525      5.729304      8.717263
  C      -5.272820      5.437938      7.236500
  C      -6.464397      5.130323      6.552666
  C      -6.386611      4.546300      5.291337
  N      -5.210112      4.334433      4.697247
  C      -4.058610      4.785573      5.264030
  C      -4.052467      5.302250      6.572168
  C      -6.596281      3.050592      8.885023
  C      -0.698923     -1.177811      9.022017
  C      -1.302292     -1.605083      7.698532
  O      -2.376946     -1.172471      7.284908
  N      -0.533547     -2.519487      7.004299
  C      -0.768912     -3.096879      5.742188
  C       0.315243     -3.725250      5.096069
  C       0.148690     -4.329583      3.854973
  C      -1.099131     -4.287338      3.241414
  F      -1.234523     -4.905250      2.037704
  C      -2.204318     -3.679099      3.851082
  C      -3.583913     -3.616190      3.262490
  O      -4.558292     -3.649345      4.009740
  C      -3.754309     -3.411433      1.756689
  C      -4.409606     -2.063961      1.558116
  C      -5.796538     -1.898764      1.488384
  C      -6.283190     -0.589030      1.470820
  N      -5.524969      0.509657      1.533002
  C      -4.174248      0.366664      1.608520
  C      -3.596731     -0.932177      1.586605
  C      -2.023487     -3.097991      5.120120
  C      -6.855030     -7.727670     11.963137
  C      -6.972599     -7.827028     10.455554
  O      -7.020130     -8.903135      9.858263
  N      -7.029705     -6.597534      9.830231
  C      -7.171566     -6.300678      8.463944
  C      -7.291840     -7.286888      7.463190
  C      -7.450078     -6.896828      6.134903
  C      -7.487156     -5.546402      5.796273
  F      -7.661691     -5.242976      4.481389
  C      -7.350066     -4.534835      6.762142
  C      -7.325406     -3.050897      6.510531
  O      -7.101200     -2.290975      7.453460
  C      -7.551413     -2.540655      5.098044
  C      -7.393681     -1.057191      4.927836
  C      -8.494128     -0.199825      4.806289
  C      -8.234644      1.148918      4.558395
  N      -7.017135      1.678514      4.449947
  C      -5.942278      0.869066      4.595583
  C      -6.117541     -0.514096      4.839807
  C      -7.196514     -4.951769      8.095500
  H     -10.603173      1.681845      6.382134
  H     -11.127262      1.167504      7.999055
  H     -11.532541      2.811031      7.416051
  H      -8.695406      0.733356      7.732739
  H      -6.680976     -0.216105      7.902741
  H      -4.275317     -0.036895      8.408840
  H      -4.654773      6.603549      8.969024
  H      -6.292611      5.905245      9.081103
  H      -7.435762      5.249956      7.031449
  H      -7.265695      4.171601      4.769470
  H      -3.113498      5.535136      7.077250
  H      -7.256441      3.903768      9.005947
  H       0.287231     -0.709057      8.872115
  H      -1.372669     -0.456121      9.500214
  H      -0.563729     -2.043788      9.687630
  H       0.363826     -2.751938      7.422790
  H       1.297151     -3.747007      5.574684
  H       0.978338     -4.837748      3.358809
  H      -2.784092     -3.433325      1.248336
  H      -4.374388     -4.229756      1.361428
  H      -6.478496     -2.750740      1.475332
  H      -7.363856     -0.415511      1.420904
  H      -2.517514     -1.066624      1.672422
  H      -2.881819     -2.638424      5.606643
  H      -6.823323     -8.741558     12.380489
  H      -5.945088     -7.187405     12.252926
  H      -7.711995     -7.186397     12.383554
  H      -6.974645     -5.782697     10.437533
  H      -7.266476     -8.340411      7.735443
  H      -7.549262     -7.642760      5.343098
  H      -8.540664     -2.884311      4.753594
  H      -6.819565     -3.060871      4.453574
  H      -9.517509     -0.578889      4.845676
  H      -9.069548      1.849986      4.435450
  H      -5.261755     -1.184730      4.899178
  H      -7.091730     -4.163354      8.845850
  N      -3.265521      4.369628      1.559466
  H      -3.305460      5.315190      1.947663
  H      -3.878164      4.336986      0.742180
  H      -2.307257      4.222494      1.233293
  N      -5.772415      3.436787      2.309019
  N      -6.722329      3.774792      1.794104
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.098413732508
  N      -3.076739      4.511857      4.424379
  Mo     -4.078958      2.969394      3.251046
  N      -4.709052      1.438938      4.475561
  C      -3.653174      0.623467      5.066097
  C      -2.423198      1.469084      5.323700
  N      -2.017661      2.120564      4.057829
  C      -1.060790      3.233243      4.239986
  C      -1.734104      4.388649      4.957169
  C      -1.423897      1.129102      3.118943
  C      -1.969148      1.412786      1.726735
  N      -3.414248      1.526241      1.797996
  H      -1.136957      5.307246      4.809122
  H      -1.755526      4.196902      6.045924
  H      -0.752186      3.550946      3.233218
  H      -0.157670      2.889144      4.774495
  H      -1.640688      0.638772      1.013177
  H      -1.543133      2.358559      1.350917
  H      -1.726041      0.122637      3.434224
  H      -0.322394      1.176004      3.165482
  H      -3.977162      0.194351      6.022352
  H      -3.392645     -0.240347      4.419926
  H      -2.672141      2.254606      6.048668
  H      -1.612920      0.844591      5.742471
  C     -10.787092      2.037643      7.369843
  C      -9.510445      2.604705      7.955170
  O      -9.394885      3.778816      8.298128
  N      -8.506931      1.677496      8.060743
  C      -7.158086      1.863884      8.417719
  C      -6.297682      0.763163      8.271155
  C      -4.937333      0.878447      8.562832
  C      -4.433397      2.102890      8.989664
  F      -3.088637      2.202035      9.202052
  C      -5.261018      3.227156      9.135821
  C      -4.710795      4.581103      9.458536
  O      -3.758860      4.743024     10.207208
  C      -5.346677      5.761942      8.702108
  C      -5.341333      5.453274      7.224544
  C      -6.523473      5.135866      6.529124
  C      -6.425753      4.548682      5.269680
  N      -5.240421      4.340422      4.692035
  C      -4.098204      4.796339      5.273430
  C      -4.111298      5.320238      6.576597
  C      -6.635764      3.081853      8.860683
  C      -0.395313     -1.272371      8.972313
  C      -1.089174     -1.697409      7.694384
  O      -2.195293     -1.278920      7.361664
  N      -0.367641     -2.589092      6.935987
  C      -0.684892     -3.146976      5.686283
  C       0.362768     -3.761119      4.983073
  C       0.133072     -4.351864      3.750428
  C      -1.141214     -4.307714      3.201022
  F      -1.331181     -4.919618      2.003965
  C      -2.212796     -3.706004      3.861970
  C      -3.613214     -3.642961      3.317835
  O      -4.559331     -3.674598      4.093098
  C      -3.835050     -3.427013      1.815477
  C      -4.437217     -2.054354      1.603197
  C      -5.818696     -1.853814      1.529461
  C      -6.270829     -0.535174      1.482932
  N      -5.489940      0.544187      1.539825
  C      -4.147917      0.373514      1.631545
  C      -3.595220     -0.939625      1.617569
  C      -1.968307     -3.139627      5.127045
  C      -6.862718     -7.677868     11.982818
  C      -7.025005     -7.798370     10.475249
  O      -7.099139     -8.881684      9.890897
  N      -7.070862     -6.578275      9.834703
  C      -7.214695     -6.299981      8.467908
  C      -7.346844     -7.297403      7.483526
  C      -7.487548     -6.923848      6.155355
  C      -7.500848     -5.580170      5.799476
  F      -7.659520     -5.294297      4.485902
  C      -7.360877     -4.558294      6.748258
  C      -7.324266     -3.076760      6.486445
  O      -7.126439     -2.315309      7.425753
  C      -7.525138     -2.565255      5.071729
  C      -7.385869     -1.078129      4.904922
  C      -8.498858     -0.237551      4.763092
  C      -8.258865      1.115364      4.505129
  N      -7.048781      1.663540      4.406349
  C      -5.965086      0.870725      4.580217
  C      -6.120665     -0.515217      4.835182
  C      -7.219702     -4.958475      8.081900
  H     -10.611711      1.697706      6.340045
  H     -11.141828      1.173029      7.953328
  H     -11.553482      2.814314      7.367160
  H      -8.715877      0.754688      7.686835
  H      -6.685489     -0.186572      7.897887
  H      -4.271090      0.024583      8.422626
  H      -4.746137      6.646183      8.948961
  H      -6.371198      5.932079      9.058368
  H      -7.501529      5.254700      6.995164
  H      -7.295047      4.169208      4.736188
  H      -3.179875      5.565534      7.091396
  H      -7.309208      3.927752      8.967668
  H       0.569138     -0.792571      8.758045
  H      -1.037977     -0.562328      9.497975
  H      -0.199339     -2.140117      9.621127
  H       0.558181     -2.822607      7.286670
  H       1.366687     -3.783131      5.411594
  H       0.934908     -4.851078      3.211506
  H      -2.883080     -3.492447      1.275875
  H      -4.504993     -4.218541      1.450085
  H      -6.518912     -2.689681      1.520600
  H      -7.343260     -0.337058      1.413183
  H      -2.520908     -1.100274      1.706540
  H      -2.797555     -2.683872      5.656045
  H      -6.834307     -8.684101     12.411772
  H      -5.929549     -7.148892     12.242313
  H      -7.703437     -7.111781     12.424271
  H      -6.994858     -5.755205     10.430613
  H      -7.335003     -8.345434      7.769342
  H      -7.589781     -7.678377      5.377182
  H      -8.506138     -2.915689      4.716655
  H      -6.784052     -3.084649      4.440023
  H      -9.516266     -0.631054      4.801145
  H      -9.102797      1.801552      4.363080
  H      -5.255242     -1.171746      4.911051
  H      -7.106372     -4.161734      8.819468
  N      -3.223549      4.397909      1.598503
  H      -3.277387      5.340366      1.992231
  H      -3.819546      4.368532      0.766046
  H      -2.256086      4.259010      1.289421
  N      -5.751008      3.437088      2.280164
  N      -6.691030      3.781116      1.741846
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.100005576992
  N      -3.044205      4.471490      4.403233
  Mo     -4.074802      2.934135      3.239329
  N      -4.716922      1.416698      4.470658
  C      -3.669234      0.593506      5.067544
  C      -2.431395      1.428194      5.315885
  N      -2.020141      2.066274      4.042547
  C      -1.047362      3.167301      4.209581
  C      -1.698794      4.335370      4.923639
  C      -1.442315      1.063864      3.105695
  C      -1.983855      1.352139      1.713062
  N      -3.425834      1.484137      1.785188
  H      -1.092732      5.244480      4.763878
  H      -1.711608      4.151578      6.013694
  H      -0.742168      3.471181      3.197053
  H      -0.144822      2.817187      4.741749
  H      -1.666901      0.573454      0.999408
  H      -1.546152      2.291468      1.336135
  H      -1.758775      0.062822      3.422352
  H      -0.340607      1.094739      3.151306
  H      -3.996706      0.174364      6.027947
  H      -3.417961     -0.276409      4.428477
  H      -2.670820      2.221426      6.034105
  H      -1.628428      0.799313      5.740762
  C     -10.651755      1.934953      7.366857
  C      -9.389589      2.505273      7.981230
  O      -9.296441      3.675003      8.353414
  N      -8.371283      1.589511      8.073821
  C      -7.027045      1.789576      8.433271
  C      -6.158927      0.697575      8.274910
  C      -4.803683      0.825356      8.555999
  C      -4.310106      2.052018      8.987916
  F      -2.970427      2.163185      9.183373
  C      -5.143145      3.168583      9.146732
  C      -4.599484      4.526829      9.467354
  O      -3.647364      4.701135     10.222105
  C      -5.252758      5.707089      8.720518
  C      -5.262560      5.409096      7.241390
  C      -6.454473      5.103835      6.560753
  C      -6.379132      4.526098      5.296616
  N      -5.205003      4.315120      4.698508
  C      -4.052525      4.758077      5.266016
  C      -4.042704      5.272565      6.574369
  C      -6.515954      3.012237      8.879339
  C      -0.757208     -1.086667      9.049124
  C      -1.380586     -1.566906      7.755524
  O      -2.515469     -1.249537      7.399515
  N      -0.561526     -2.386523      7.009311
  C      -0.800519     -2.959717      5.748680
  C       0.305841     -3.502715      5.073010
  C       0.149909     -4.105043      3.833472
  C      -1.109728     -4.141545      3.250047
  F      -1.227284     -4.771204      2.052320
  C      -2.236107     -3.607434      3.881943
  C      -3.623572     -3.636590      3.307145
  O      -4.587001     -3.716810      4.058571
  C      -3.815334     -3.449873      1.799584
  C      -4.437232     -2.086875      1.583033
  C      -5.819487     -1.895080      1.500659
  C      -6.281102     -0.577396      1.453372
  N      -5.507047      0.505692      1.516132
  C      -4.165476      0.338333      1.616909
  C      -3.605812     -0.969535      1.605210
  C      -2.064499     -3.031448      5.153904
  C      -6.753762     -7.674813     11.935036
  C      -6.948840     -7.793155     10.432182
  O      -7.018431     -8.873481      9.849604
  N      -7.030563     -6.574217      9.794796
  C      -7.222542     -6.290069      8.431729
  C      -7.391483     -7.280890      7.444319
  C      -7.584566     -6.899831      6.121322
  C      -7.608460     -5.555284      5.773724
  F      -7.818468     -5.262840      4.466188
  C      -7.427661     -4.539683      6.725315
  C      -7.384189     -3.058139      6.470814
  O      -7.151183     -2.302848      7.406767
  C      -7.613283     -2.539640      5.068161
  C      -7.447014     -1.054864      4.906412
  C      -8.538840     -0.191048      4.764017
  C      -8.267474      1.155799      4.503387
  N      -7.046862      1.679604      4.405693
  C      -5.982734      0.866198      4.581233
  C      -6.170040     -0.517114      4.833408
  C      -7.240157     -4.947612      8.053358
  H     -10.460387      1.626431      6.330186
  H     -10.998406      1.049213      7.920478
  H     -11.431103      2.701003      7.378266
  H      -8.560866      0.672345      7.672641
  H      -6.539443     -0.254698      7.895069
  H      -4.133354     -0.019612      8.399548
  H      -4.655210      6.596136      8.966067
  H      -6.276795      5.867224      9.090132
  H      -7.424393      5.222944      7.042040
  H      -7.259595      4.154883      4.773490
  H      -3.103619      5.508223      7.076865
  H      -7.194485      3.852139      8.995682
  H       0.167221     -0.523462      8.855869
  H      -1.471979     -0.435724      9.560339
  H      -0.502271     -1.937299      9.701958
  H       0.371507     -2.545089      7.382568
  H       1.297079     -3.461162      5.529691
  H       0.995891     -4.553373      3.316424
  H      -2.854074     -3.503620      1.277392
  H      -4.467766     -4.252496      1.426870
  H      -6.514226     -2.734267      1.486611
  H      -7.355520     -0.384063      1.379697
  H      -2.530757     -1.123169      1.698731
  H      -2.935340     -2.630093      5.661021
  H      -6.698278     -8.678683     12.362650
  H      -5.824438     -7.130205     12.171054
  H      -7.593317     -7.128218     12.397419
  H      -6.946917     -5.754767     10.391079
  H      -7.370303     -8.329730      7.723595
  H      -7.719079     -7.649503      5.340852
  H      -8.607784     -2.874086      4.735649
  H      -6.896706     -3.064509      4.419612
  H      -9.564272     -0.561954      4.801773
  H      -9.093149      1.858061      4.355656
  H      -5.320075     -1.192939      4.902550
  H      -7.094304     -4.155615      8.792933
  N      -3.213645      4.330720      1.565289
  H      -3.251317      5.278723      1.944987
  H      -3.815703      4.295383      0.739377
  H      -2.253540      4.172216      1.249747
  N      -5.740948      3.429640      2.291730
  N      -6.679260      3.786340      1.764133
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.100379416140
  N      -3.025376      4.439460      4.404657
  Mo     -4.054965      2.909506      3.235944
  N      -4.714613      1.396142      4.468448
  C      -3.670814      0.568442      5.071620
  C      -2.431200      1.399802      5.325923
  N      -2.007558      2.032818      4.053749
  C      -1.031432      3.130184      4.225167
  C      -1.682908      4.302990      4.932258
  C      -1.428424      1.024832      3.123800
  C      -1.962318      1.308561      1.728638
  N      -3.403750      1.445912      1.794725
  H      -1.073141      5.210231      4.770476
  H      -1.701138      4.124787      6.023042
  H      -0.717402      3.429357      3.214095
  H      -0.134142      2.778634      4.765710
  H      -1.645347      0.526193      1.018681
  H      -1.520310      2.246082      1.351741
  H      -1.750072      0.025811      3.441946
  H      -0.326631      1.052147      3.174342
  H      -4.002363      0.149415      6.032249
  H      -3.419740     -0.301415      4.433496
  H      -2.670563      2.194777      6.043555
  H      -1.632527      0.768643      5.755601
  C     -10.721782      1.930197      7.476239
  C      -9.455637      2.523248      8.053252
  O      -9.369723      3.704847      8.395227
  N      -8.425390      1.614297      8.148834
  C      -7.077391      1.828865      8.486679
  C      -6.205078      0.733741      8.346705
  C      -4.847077      0.872672      8.611320
  C      -4.356365      2.111995      9.008387
  F      -3.013190      2.232714      9.193574
  C      -5.190954      3.229049      9.153488
  C      -4.637340      4.584051      9.460015
  O      -3.673256      4.745629     10.187044
  C      -5.262497      5.756304      8.685455
  C      -5.258803      5.428828      7.213317
  C      -6.446431      5.120582      6.527679
  C      -6.364937      4.525858      5.271745
  N      -5.188354      4.303930      4.681170
  C      -4.038117      4.740445      5.255952
  C      -4.033888      5.268528      6.559372
  C      -6.566382      3.064697      8.901880
  C      -0.741722     -1.127007      9.031023
  C      -1.353099     -1.620543      7.737087
  O      -2.519138     -1.383050      7.412763
  N      -0.487973     -2.356909      6.951295
  C      -0.712649     -2.911542      5.678898
  C       0.410598     -3.388841      4.974734
  C       0.264155     -3.974393      3.724697
  C      -1.004271     -4.058988      3.160431
  F      -1.109366     -4.680632      1.956463
  C      -2.145833     -3.582558      3.819124
  C      -3.544365     -3.657335      3.273855
  O      -4.491390     -3.777479      4.044078
  C      -3.773576     -3.479596      1.771954
  C      -4.410089     -2.120377      1.581154
  C      -5.797068     -1.934671      1.516146
  C      -6.266599     -0.618024      1.477637
  N      -5.492377      0.466708      1.533549
  C      -4.146211      0.302963      1.623561
  C      -3.582524     -1.001728      1.603208
  C      -1.980980     -3.025977      5.099772
  C      -6.809658     -7.696084     11.928401
  C      -6.980537     -7.806166     10.427254
  O      -7.046222     -8.883065      9.840707
  N      -7.063503     -6.584004      9.795673
  C      -7.254507     -6.291483      8.434238
  C      -7.430000     -7.275684      7.442367
  C      -7.633065     -6.886071      6.120762
  C      -7.658879     -5.539268      5.779464
  F      -7.879121     -5.236915      4.473150
  C      -7.468573     -4.530268      6.736007
  C      -7.423273     -3.047664      6.486594
  O      -7.185493     -2.295694      7.426138
  C      -7.661809     -2.527618      5.083619
  C      -7.476799     -1.045386      4.918841
  C      -8.559479     -0.165548      4.780639
  C      -8.271323      1.174812      4.507005
  N      -7.041837      1.681282      4.398894
  C      -5.985015      0.854913      4.576343
  C      -6.189784     -0.525727      4.834031
  C      -7.271186     -4.946697      8.062251
  H     -10.546384      1.595996      6.446108
  H     -11.046491      1.057404      8.055443
  H     -11.509435      2.692671      7.482314
  H      -8.612251      0.687369      7.768506
  H      -6.586437     -0.230075      7.996548
  H      -4.168269      0.027899      8.472793
  H      -4.655302      6.640090      8.921092
  H      -6.287705      5.936316      9.039127
  H      -7.419094      5.252856      6.999459
  H      -7.244638      4.158106      4.744640
  H      -3.097304      5.504790      7.065195
  H      -7.246019      3.903621      9.013214
  H       0.137393     -0.492547      8.834274
  H      -1.492672     -0.540315      9.572458
  H      -0.414440     -1.973782      9.656569
  H       0.460915     -2.462577      7.303400
  H       1.406545     -3.311909      5.418239
  H       1.122842     -4.375738      3.185717
  H      -2.827325     -3.528513      1.223379
  H      -4.433648     -4.284201      1.417850
  H      -6.488915     -2.777247      1.505263
  H      -7.344482     -0.426368      1.412509
  H      -2.504188     -1.152084      1.682296
  H      -2.863033     -2.674809      5.629252
  H      -6.758559     -8.702189     12.352678
  H      -5.890065     -7.148942     12.179270
  H      -7.653783     -7.157251     12.376701
  H      -6.985709     -5.768701     10.395490
  H      -7.409518     -8.326447      7.716685
  H      -7.775113     -7.630596      5.336830
  H      -8.667299     -2.849285      4.763904
  H      -6.957564     -3.062689      4.424105
  H      -9.591430     -0.520429      4.832524
  H      -9.091273      1.889769      4.361266
  H      -5.347272     -1.214153      4.898823
  H      -7.121260     -4.159910      8.805148
  N      -3.188261      4.293729      1.558839
  H      -3.223881      5.245985      1.929940
  H      -3.787141      4.253803      0.730321
  H      -2.228080      4.130060      1.246769
  N      -5.715139      3.404196      2.274864
  N      -6.648073      3.758925      1.739568
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.101532186944
  N      -3.015220      4.446165      4.394990
  Mo     -4.033582      2.902648      3.237369
  N      -4.711985      1.401306      4.475527
  C      -3.675644      0.578738      5.097050
  C      -2.437379      1.409901      5.357474
  N      -1.997639      2.025313      4.084902
  C      -1.021878      3.123937      4.254408
  C      -1.678732      4.307160      4.939902
  C      -1.414111      1.002846      3.173306
  C      -1.933021      1.272573      1.770069
  N      -3.374462      1.419470      1.822817
  H      -1.061312      5.209454      4.776096
  H      -1.712600      4.141242      6.032030
  H      -0.694739      3.411430      3.243713
  H      -0.131268      2.777085      4.808340
  H      -1.612484      0.481260      1.071873
  H      -1.482472      2.204589      1.387246
  H      -1.745429      0.009745      3.501266
  H      -0.312283      1.024577      3.234331
  H      -4.017598      0.166534      6.057877
  H      -3.419390     -0.295272      4.466581
  H      -2.679678      2.213175      6.065898
  H      -1.644393      0.783177      5.800569
  C     -10.679388      1.930615      7.457974
  C      -9.415195      2.520249      8.054647
  O      -9.334231      3.692527      8.429169
  N      -8.378416      1.621178      8.122071
  C      -7.032930      1.846946      8.460267
  C      -6.147705      0.761288      8.320259
  C      -4.790834      0.916833      8.587178
  C      -4.317123      2.163340      8.981627
  F      -2.974529      2.299901      9.164487
  C      -5.165019      3.272425      9.123481
  C      -4.633035      4.639252      9.424144
  O      -3.681416      4.826898     10.172058
  C      -5.282194      5.799719      8.647810
  C      -5.270111      5.464237      7.177917
  C      -6.452818      5.147803      6.488148
  C      -6.362113      4.539672      5.239439
  N      -5.181192      4.313543      4.659187
  C      -4.035031      4.756228      5.237956
  C      -4.039804      5.299949      6.534103
  C      -6.536870      3.089106      8.875185
  C      -0.794217     -1.061838      9.026269
  C      -1.425832     -1.593779      7.757594
  O      -2.605629     -1.396304      7.461498
  N      -0.563124     -2.313546      6.957981
  C      -0.802531     -2.889254      5.696961
  C       0.319186     -3.360435      4.987353
  C       0.167191     -3.963887      3.746212
  C      -1.106348     -4.074780      3.196482
  F      -1.210173     -4.719600      2.003466
  C      -2.248141     -3.601845      3.858891
  C      -3.651550     -3.692809      3.324017
  O      -4.593430     -3.818878      4.100981
  C      -3.894483     -3.510288      1.824024
  C      -4.476530     -2.127246      1.634538
  C      -5.856194     -1.900875      1.569161
  C      -6.286922     -0.572788      1.518794
  N      -5.479540      0.487535      1.564713
  C      -4.138001      0.287803      1.658007
  C      -3.612978     -1.033856      1.648882
  C      -2.076016     -3.027226      5.131684
  C      -6.741013     -7.800893     11.869444
  C      -6.927823     -7.882136     10.366301
  O      -7.008804     -8.949422      9.758811
  N      -7.009930     -6.646118      9.757389
  C      -7.206590     -6.331602      8.402296
  C      -7.387451     -7.302632      7.400299
  C      -7.593921     -6.894608      6.085055
  C      -7.621588     -5.542061      5.760390
  F      -7.846385     -5.219227      4.459179
  C      -7.431500     -4.545764      6.727303
  C      -7.400139     -3.059444      6.491428
  O      -7.175170     -2.312476      7.438288
  C      -7.631448     -2.532534      5.087778
  C      -7.457889     -1.049892      4.925658
  C      -8.544871     -0.180990      4.767642
  C      -8.264941      1.158299      4.482893
  N      -7.039035      1.673528      4.377937
  C      -5.979826      0.858242      4.578555
  C      -6.176304     -0.519993      4.852800
  C      -7.225074     -4.980131      8.047063
  H     -10.498011      1.632338      6.415226
  H     -11.002225      1.033518      8.007806
  H     -11.471606      2.682449      7.488629
  H      -8.559819      0.701211      7.722701
  H      -6.517733     -0.206438      7.971038
  H      -4.095641      0.082940      8.450177
  H      -4.692120      6.697420      8.879534
  H      -6.311830      5.963091      9.001971
  H      -7.428517      5.282524      6.953119
  H      -7.237107      4.164701      4.710005
  H      -3.107069      5.543025      7.044159
  H      -7.227732      3.919972      8.985549
  H       0.063865     -0.411636      8.797004
  H      -1.543653     -0.482607      9.575441
  H      -0.431120     -1.886981      9.657826
  H       0.395947     -2.391704      7.287943
  H       1.318851     -3.262274      5.419455
  H       1.025999     -4.359699      3.202387
  H      -2.961864     -3.601674      1.259768
  H      -4.596140     -4.285321      1.486351
  H      -6.571356     -2.724339      1.564519
  H      -7.357802     -0.349740      1.447689
  H      -2.540543     -1.217359      1.726055
  H      -2.956972     -2.679185      5.665445
  H      -6.690885     -8.818060     12.274876
  H      -5.816629     -7.264408     12.122549
  H      -7.577081     -7.262447     12.336143
  H      -6.924437     -5.839845     10.370834
  H      -7.365573     -8.358258      7.662163
  H      -7.738633     -7.628802      5.293425
  H      -8.633702     -2.858080      4.764741
  H      -6.924122     -3.062685      4.426548
  H      -9.573667     -0.542544      4.816243
  H      -9.088926      1.864650      4.321578
  H      -5.330120     -1.200071      4.934143
  H      -7.074898     -4.203263      8.798013
  N      -3.128016      4.275760      1.564982
  H      -3.169667      5.228555      1.933375
  H      -3.713209      4.234211      0.726830
  H      -2.162017      4.109971      1.268238
  N      -5.675749      3.396556      2.251399
  N      -6.599870      3.753823      1.699737
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.102484569854
  N      -2.984202      4.403853      4.412406
  Mo     -4.002677      2.871047      3.244058
  N      -4.705837      1.379606      4.478898
  C      -3.679765      0.547458      5.106689
  C      -2.432954      1.365072      5.376256
  N      -1.976443      1.975469      4.108288
  C      -0.995694      3.067727      4.288888
  C      -1.652068      4.255900      4.967576
  C      -1.392616      0.949108      3.200449
  C      -1.900335      1.224900      1.793984
  N      -3.341000      1.383541      1.835862
  H      -1.027942      5.153407      4.807219
  H      -1.695443      4.093652      6.060398
  H      -0.654369      3.352339      3.282358
  H      -0.112601      2.714730      4.853230
  H      -1.579471      0.433440      1.095492
  H      -1.440856      2.154637      1.418506
  H      -1.732925     -0.041310      3.524729
  H      -0.291423      0.963621      3.270663
  H      -4.030241      0.138121      6.064992
  H      -3.430012     -0.329521      4.475077
  H      -2.669933      2.170780      6.084896
  H      -1.646055      0.730724      5.825686
  C     -10.637687      1.846900      7.430575
  C      -9.381631      2.446901      8.025370
  O      -9.314454      3.617312      8.406451
  N      -8.334808      1.554733      8.098909
  C      -6.992170      1.785868      8.453589
  C      -6.105146      0.704399      8.328653
  C      -4.750256      0.864408      8.608549
  C      -4.282031      2.110162      9.004766
  F      -2.939123      2.249426      9.199395
  C      -5.131839      3.216251      9.133094
  C      -4.607827      4.584545      9.433804
  O      -3.670176      4.779217     10.199124
  C      -5.259709      5.746875      8.664208
  C      -5.244841      5.422110      7.189663
  C      -6.426727      5.112571      6.494205
  C      -6.334567      4.514487      5.240683
  N      -5.151913      4.286491      4.664727
  C      -4.006531      4.718758      5.251537
  C      -4.012758      5.260834      6.548282
  C      -6.501755      3.028654      8.867067
  C      -0.871304     -0.891141      8.983468
  C      -1.510081     -1.493095      7.750273
  O      -2.717425     -1.421946      7.518391
  N      -0.623174     -2.126373      6.907889
  C      -0.859265     -2.729035      5.658148
  C       0.276137     -3.138754      4.934077
  C       0.140946     -3.764542      3.702234
  C      -1.130653     -3.959218      3.174621
  F      -1.207759     -4.623019      1.988469
  C      -2.287852     -3.545360      3.847855
  C      -3.688848     -3.713556      3.325554
  O      -4.619135     -3.858979      4.108831
  C      -3.947779     -3.544736      1.827377
  C      -4.492936     -2.145922      1.631337
  C      -5.865619     -1.895126      1.554608
  C      -6.273540     -0.560679      1.497150
  N      -5.450574      0.484098      1.551307
  C      -4.115852      0.262251      1.661584
  C      -3.610831     -1.067524      1.652169
  C      -2.130557     -2.947607      5.113592
  C      -6.694107     -7.759743     11.870574
  C      -6.934264     -7.849814     10.373626
  O      -7.042103     -8.919389      9.774892
  N      -7.015533     -6.617932      9.760178
  C      -7.242997     -6.311052      8.409383
  C      -7.472797     -7.286086      7.420041
  C      -7.701325     -6.885468      6.109173
  C      -7.704369     -5.536711      5.776298
  F      -7.955546     -5.221443      4.480404
  C      -7.471364     -4.536560      6.730641
  C      -7.425231     -3.052755      6.487322
  O      -7.199603     -2.301154      7.428200
  C      -7.642404     -2.531191      5.082359
  C      -7.464502     -1.050697      4.920258
  C      -8.547146     -0.181258      4.740597
  C      -8.262485      1.157807      4.455165
  N      -7.035187      1.670329      4.361856
  C      -5.980135      0.850790      4.580467
  C      -6.183110     -0.523451      4.864170
  C      -7.242322     -4.963372      8.045842
  H     -10.454153      1.556966      6.387903
  H     -10.945331      0.943535      7.974880
  H     -11.439599      2.589157      7.465465
  H      -8.506338      0.635694      7.696391
  H      -6.475494     -0.261250      7.977174
  H      -4.049390      0.038664      8.478523
  H      -4.675387      6.645390      8.903738
  H      -6.290247      5.905070      9.017586
  H      -7.403217      5.246058      6.958797
  H      -7.208488      4.145539      4.705348
  H      -3.080744      5.498537      7.064338
  H      -7.197536      3.856386      8.962530
  H      -0.092230     -0.163640      8.709487
  H      -1.643946     -0.380746      9.567155
  H      -0.399280     -1.671508      9.599556
  H       0.351751     -2.118281      7.196683
  H       1.273809     -2.974809      5.348626
  H       1.012512     -4.112850      3.147228
  H      -3.028593     -3.669073      1.248606
  H      -4.680900     -4.299222      1.512966
  H      -6.592489     -2.706831      1.546021
  H      -7.338980     -0.319274      1.417728
  H      -2.543712     -1.269982      1.736440
  H      -3.021737     -2.644721      5.656741
  H      -6.639555     -8.773294     12.280033
  H      -5.753354     -7.230851     12.088908
  H      -7.510693     -7.209738     12.364497
  H      -6.898501     -5.808567     10.366565
  H      -7.468668     -8.338816      7.688948
  H      -7.884292     -7.622853      5.327133
  H      -8.644392     -2.851101      4.757939
  H      -6.938827     -3.066562      4.425839
  H      -9.576042     -0.540514      4.777586
  H      -9.081839      1.863460      4.275202
  H      -5.340243     -1.203303      4.960685
  H      -7.055739     -4.183681      8.787435
  N      -3.073467      4.248160      1.590462
  H      -3.115289      5.200638      1.962846
  H      -3.652650      4.210595      0.747767
  H      -2.107554      4.080652      1.297870
  N      -5.631333      3.376486      2.249386
  N      -6.548018      3.745001      1.691727
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.103311461948
  N      -2.978268      4.370608      4.446508
  Mo     -3.989207      2.839072      3.272670
  N      -4.717058      1.361576      4.511258
  C      -3.702197      0.526240      5.156042
  C      -2.451793      1.335957      5.431493
  N      -1.977074      1.934437      4.164169
  C      -0.993358      3.024244      4.351143
  C      -1.652448      4.218658      5.017546
  C      -1.388001      0.899252      3.268166
  C      -1.877937      1.171674      1.853945
  N      -3.316186      1.343342      1.877784
  H      -1.023187      5.113061      4.861905
  H      -1.708105      4.061899      6.110761
  H      -0.637527      3.300453      3.347248
  H      -0.117955      2.671451      4.929143
  H      -1.555017      0.374430      1.162290
  H      -1.406940      2.096663      1.481040
  H      -1.736781     -0.087942      3.593043
  H      -0.287727      0.908593      3.351991
  H      -4.065037      0.125347      6.113514
  H      -3.453335     -0.355924      4.531887
  H      -2.688301      2.147176      6.133807
  H      -1.668564      0.702244      5.891678
  C     -10.621287      1.823723      7.335788
  C      -9.374673      2.417533      7.961834
  O      -9.315885      3.582453      8.357546
  N      -8.325177      1.530716      8.038479
  C      -6.992593      1.767115      8.420860
  C      -6.098179      0.691483      8.314876
  C      -4.752556      0.862370      8.619409
  C      -4.300280      2.110291      9.025044
  F      -2.962962      2.259203      9.232892
  C      -5.157614      3.210705      9.138881
  C      -4.651339      4.584046      9.450487
  O      -3.733507      4.790705     10.238971
  C      -5.300766      5.740349      8.668362
  C      -5.264442      5.410496      7.195493
  C      -6.438945      5.098535      6.489332
  C      -6.335791      4.494882      5.240185
  N      -5.147589      4.263333      4.677249
  C      -4.007452      4.694676      5.274134
  C      -4.024924      5.244282      6.568401
  C      -6.519886      3.013029      8.842769
  C      -0.731911     -0.857513      8.912404
  C      -1.401250     -1.504419      7.718648
  O      -2.623613     -1.555778      7.581003
  N      -0.522140     -2.034317      6.800162
  C      -0.789080     -2.639254      5.557960
  C       0.328104     -2.993852      4.779272
  C       0.163921     -3.622466      3.552702
  C      -1.120189     -3.871488      3.083695
  F      -1.221876     -4.534780      1.898499
  C      -2.260494     -3.506213      3.808498
  C      -3.673434     -3.719576      3.342881
  O      -4.568346     -3.881343      4.159464
  C      -3.986591     -3.578949      1.854242
  C      -4.504322     -2.168954      1.655073
  C      -5.874624     -1.902371      1.581792
  C      -6.267485     -0.563405      1.516790
  N      -5.431467      0.470611      1.570269
  C      -4.099383      0.233040      1.689009
  C      -3.607421     -1.100875      1.674703
  C      -2.072460     -2.908444      5.069394
  C      -6.684143     -7.730769     11.884236
  C      -6.952049     -7.822872     10.391328
  O      -7.070318     -8.892495      9.796742
  N      -7.043807     -6.592749      9.776887
  C      -7.294043     -6.287822      8.428203
  C      -7.545507     -7.263923      7.444356
  C      -7.791494     -6.866407      6.135379
  C      -7.789643     -5.519520      5.799266
  F      -8.055990     -5.208056      4.505490
  C      -7.538794     -4.517596      6.748766
  C      -7.493048     -3.035268      6.501127
  O      -7.285596     -2.275914      7.440888
  C      -7.690796     -2.522673      5.090987
  C      -7.503322     -1.044340      4.925852
  C      -8.574962     -0.168862      4.714616
  C      -8.273915      1.166403      4.427027
  N      -7.041589      1.670138      4.354166
  C      -5.996508      0.843633      4.601049
  C      -6.216739     -0.526270      4.892317
  C      -7.293878     -4.941275      8.061874
  H     -10.419632      1.554180      6.288310
  H     -10.936472      0.909172      7.859887
  H     -11.426321      2.562471      7.371037
  H      -8.484655      0.614512      7.625764
  H      -6.455790     -0.275968      7.955295
  H      -4.043678      0.044136      8.500231
  H      -4.727746      6.644851      8.913673
  H      -6.338128      5.890645      9.007447
  H      -7.419778      5.235824      6.944075
  H      -7.204761      4.124717      4.697271
  H      -3.098374      5.480387      7.094821
  H      -7.224942      3.836243      8.919679
  H      -0.046660     -0.056293      8.594144
  H      -1.501819     -0.428357      9.562272
  H      -0.144247     -1.597377      9.477683
  H       0.465592     -1.949065      7.025601
  H       1.334478     -2.787845      5.149411
  H       1.021212     -3.931515      2.955775
  H      -3.094355     -3.740943      1.242073
  H      -4.754976     -4.315891      1.585709
  H      -6.610787     -2.707010      1.577365
  H      -7.329913     -0.309311      1.433699
  H      -2.542447     -1.314487      1.760928
  H      -2.949219     -2.645124      5.653938
  H      -6.620547     -8.742635     12.294298
  H      -5.739187     -7.200600     12.083662
  H      -7.492925     -7.182113     12.394183
  H      -6.914664     -5.783455     10.380340
  H      -7.543237     -8.315285      7.716546
  H      -7.991453     -7.604691      5.357641
  H      -8.691043     -2.840308      4.757043
  H      -6.983620     -3.063026      4.443592
  H      -9.607065     -0.519823      4.728588
  H      -9.083133      1.875277      4.221729
  H      -5.381841     -1.213077      5.008187
  H      -7.091874     -4.160501      8.799898
  N      -3.018397      4.206093      1.635495
  H      -3.064285      5.156726      2.012097
  H      -3.583347      4.172879      0.783052
  H      -2.049285      4.035301      1.357692
  N      -5.599471      3.355730      2.261143
  N      -6.506773      3.734416      1.692061
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.104196201460
  N      -2.931111      4.322020      4.465166
  Mo     -3.940627      2.802833      3.281867
  N      -4.688290      1.331742      4.523344
  C      -3.681405      0.490720      5.175258
  C      -2.430286      1.294389      5.455556
  N      -1.940905      1.883957      4.189843
  C      -0.952293      2.968360      4.383867
  C      -1.610251      4.166332      5.045641
  C      -1.353014      0.839908      3.303518
  C      -1.832048      1.107259      1.884971
  N      -3.267333      1.295803      1.898316
  H      -0.977098      5.059144      4.893942
  H      -1.672813      4.010689      6.138356
  H      -0.584928      3.239801      3.382878
  H      -0.084764      2.612686      4.971641
  H      -1.513127      0.302184      1.200826
  H      -1.349586      2.026372      1.510236
  H      -1.709701     -0.144480      3.631265
  H      -0.253128      0.842600      3.393804
  H      -4.051685      0.092958      6.131381
  H      -3.433178     -0.391827      4.554890
  H      -2.666589      2.107799      6.153443
  H      -1.651495      0.661114      5.921816
  C     -10.630871      1.790038      7.396176
  C      -9.377889      2.387262      8.009462
  O      -9.318245      3.555132      8.397553
  N      -8.324094      1.506156      8.071233
  C      -6.992862      1.750614      8.445449
  C      -6.096380      0.672572      8.358072
  C      -4.754034      0.851016      8.659469
  C      -4.305727      2.107957      9.045332
  F      -2.968840      2.263428      9.245893
  C      -5.164950      3.209694      9.144656
  C      -4.658876      4.585166      9.453915
  O      -3.742318      4.789155     10.238450
  C      -5.289828      5.737934      8.652769
  C      -5.234668      5.397479      7.183666
  C      -6.403778      5.089271      6.467064
  C      -6.293690      4.480016      5.221720
  N      -5.101415      4.238230      4.671084
  C      -3.964520      4.661297      5.278971
  C      -3.989998      5.218929      6.570344
  C      -6.524652      3.005409      8.849665
  C      -0.914153     -0.709054      8.842935
  C      -1.541347     -1.440058      7.674162
  O      -2.754402     -1.619379      7.565181
  N      -0.629372     -1.879447      6.738302
  C      -0.856584     -2.520678      5.507277
  C       0.276275     -2.823221      4.726349
  C       0.140905     -3.473991      3.506651
  C      -1.130841     -3.795476      3.045345
  F      -1.201950     -4.475413      1.867003
  C      -2.285209     -3.481452      3.773024
  C      -3.693903     -3.743262      3.323037
  O      -4.574119     -3.939957      4.152660
  C      -4.030891     -3.612388      1.841146
  C      -4.516633     -2.189591      1.653552
  C      -5.881610     -1.900072      1.578061
  C      -6.252311     -0.554071      1.519723
  N      -5.396533      0.462984      1.578070
  C      -4.067841      0.201574      1.701570
  C      -3.599964     -1.139385      1.684384
  C      -2.123521     -2.864164      5.026776
  C      -6.606800     -7.732568     11.866429
  C      -6.896544     -7.822555     10.380453
  O      -7.027398     -8.891064      9.789473
  N      -7.005370     -6.592100      9.768763
  C      -7.286946     -6.283659      8.424972
  C      -7.562927     -7.256601      7.444438
  C      -7.841745     -6.855596      6.139860
  C      -7.844618     -5.507966      5.805086
  F      -8.138914     -5.193374      4.515669
  C      -7.569645     -4.508534      6.752365
  C      -7.526399     -3.026866      6.503886
  O      -7.326991     -2.262764      7.445490
  C      -7.714649     -2.519583      5.088416
  C      -7.507291     -1.044173      4.917483
  C      -8.565150     -0.155491      4.689252
  C      -8.241683      1.172225      4.395696
  N      -7.002236      1.660325      4.335585
  C      -5.969807      0.823207      4.601308
  C      -6.211096     -0.543412      4.894947
  C      -7.295271     -4.935852      8.060915
  H     -10.440719      1.521383      6.344569
  H     -10.938020      0.874506      7.923586
  H     -11.438053      2.528184      7.441630
  H      -8.481961      0.584289      7.666872
  H      -6.451928     -0.302802      8.017188
  H      -4.043078      0.029521      8.557149
  H      -4.716576      6.642097      8.898680
  H      -6.331566      5.893306      8.975253
  H      -7.387567      5.236904      6.911734
  H      -7.160212      4.115291      4.671215
  H      -3.068108      5.449108      7.105634
  H      -7.231676      3.828041      8.915503
  H      -0.318753      0.149572      8.496500
  H      -1.706204     -0.347242      9.505922
  H      -0.245033     -1.377487      9.404969
  H       0.348836     -1.697563      6.948293
  H       1.271975     -2.558477      5.089052
  H       1.010113     -3.744000      2.906998
  H      -3.159619     -3.804094      1.208239
  H      -4.827078     -4.327970      1.597824
  H      -6.629925     -2.692772      1.567969
  H      -7.309330     -0.279694      1.435560
  H      -2.538400     -1.371040      1.772503
  H      -3.010801     -2.638972      5.612502
  H      -6.535082     -8.744347     12.274896
  H      -5.662593     -7.199866     12.050320
  H      -7.407563     -7.189938     12.387742
  H      -6.865779     -5.785476     10.369955
  H      -7.555652     -8.308628      7.715426
  H      -8.062303     -7.591279      5.365077
  H      -8.718033     -2.827325      4.750148
  H      -7.010032     -3.069120      4.444088
  H      -9.603503     -0.491896      4.692103
  H      -9.039989      1.891046      4.177626
  H      -5.385412     -1.243448      5.021525
  H      -7.076489     -4.157399      8.796978
  N      -2.947086      4.155088      1.654005
  H      -2.993048      5.104450      2.030110
  H      -3.502763      4.125096      0.796114
  H      -1.975813      3.980254      1.385871
  N      -5.540701      3.328633      2.255838
  N      -6.439318      3.712156      1.678743
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.104841946395
  N      -2.923794      4.316112      4.456957
  Mo     -3.939652      2.798045      3.275436
  N      -4.699672      1.330741      4.514407
  C      -3.700362      0.487968      5.172190
  C      -2.448079      1.287533      5.458199
  N      -1.948836      1.870232      4.193711
  C      -0.953751      2.947556      4.385287
  C      -1.604585      4.153578      5.039374
  C      -1.364939      0.819397      3.314496
  C      -1.833721      1.084855      1.891701
  N      -3.267692      1.284283      1.898131
  H      -0.965005      5.041531      4.884511
  H      -1.670008      4.002360      6.132313
  H      -0.581667      3.211909      3.384464
  H      -0.091085      2.588573      4.977058
  H      -1.518886      0.272915      1.214787
  H      -1.341540      1.997512      1.513359
  H      -1.731177     -0.161398      3.642818
  H      -0.265560      0.813165      3.410428
  H      -4.078749      0.093611      6.125910
  H      -3.451082     -0.396944      4.555427
  H      -2.686095      2.104392      6.151061
  H      -1.678604      0.650161      5.931685
  C     -10.597341      1.749500      7.365536
  C      -9.355337      2.368017      7.973150
  O      -9.317397      3.535580      8.371634
  N      -8.287582      1.500613      8.036798
  C      -6.958730      1.754133      8.426568
  C      -6.057979      0.677715      8.351849
  C      -4.717348      0.858035      8.666600
  C      -4.274072      2.116962      9.050222
  F      -2.936749      2.275451      9.264607
  C      -5.138106      3.216049      9.138835
  C      -4.636045      4.590260      9.449291
  O      -3.723534      4.794516     10.237125
  C      -5.268076      5.740178      8.646928
  C      -5.220412      5.397176      7.178743
  C      -6.392751      5.095817      6.463334
  C      -6.286793      4.487113      5.216721
  N      -5.096246      4.240160      4.664838
  C      -3.956001      4.657953      5.271566
  C      -3.978490      5.213386      6.563703
  C      -6.495258      3.009708      8.834510
  C      -0.935870     -0.757222      8.914804
  C      -1.566235     -1.479842      7.742791
  O      -2.772384     -1.696442      7.655914
  N      -0.661940     -1.858474      6.774255
  C      -0.886002     -2.487251      5.537258
  C       0.246292     -2.741365      4.739621
  C       0.117504     -3.368377      3.508738
  C      -1.148055     -3.717821      3.052999
  F      -1.210441     -4.377186      1.864306
  C      -2.304773     -3.454985      3.797203
  C      -3.710932     -3.753041      3.352450
  O      -4.579953     -3.990383      4.186204
  C      -4.062410     -3.624714      1.872000
  C      -4.536345     -2.197182      1.676396
  C      -5.899245     -1.899512      1.590476
  C      -6.260350     -0.551979      1.520153
  N      -5.399447      0.460955      1.575946
  C      -4.073390      0.192783      1.707170
  C      -3.613839     -1.151956      1.704336
  C      -2.148191     -2.857703      5.061936
  C      -6.537905     -7.730423     11.838095
  C      -6.861145     -7.816186     10.355962
  O      -7.006640     -8.883979      9.762837
  N      -6.980594     -6.583270      9.749458
  C      -7.278205     -6.274113      8.410717
  C      -7.551824     -7.247840      7.434147
  C      -7.841637     -6.847767      6.133166
  C      -7.860635     -5.499848      5.797854
  F      -8.164779     -5.186329      4.511862
  C      -7.591744     -4.499550      6.741725
  C      -7.566026     -3.018446      6.493079
  O      -7.379956     -2.255767      7.435885
  C      -7.754331     -2.508265      5.077482
  C      -7.534028     -1.033058      4.900496
  C      -8.587365     -0.137273      4.669084
  C      -8.255855      1.187905      4.373111
  N      -7.012640      1.667376      4.315453
  C      -5.983197      0.825193      4.583748
  C      -6.233292     -0.540137      4.879931
  C      -7.302515     -4.926216      8.046964
  H     -10.412234      1.493346      6.314114
  H     -10.879060      0.823902      7.885275
  H     -11.417162      2.470959      7.425979
  H      -8.431595      0.577274      7.626529
  H      -6.409976     -0.298692      8.013258
  H      -4.007085      0.034102      8.576011
  H      -4.693075      6.643648      8.888107
  H      -6.306899      5.897251      8.973029
  H      -7.375020      5.248515      6.909133
  H      -7.155339      4.127564      4.666779
  H      -3.055078      5.439414      7.097927
  H      -7.202520      3.828972      8.896313
  H      -0.380570      0.128898      8.575954
  H      -1.721051     -0.440245      9.605888
  H      -0.231705     -1.415490      9.444359
  H       0.312186     -1.642744      6.969332
  H       1.237653     -2.455190      5.096876
  H       0.988155     -3.600571      2.895561
  H      -3.199821     -3.829831      1.231220
  H      -4.869962     -4.331122      1.642199
  H      -6.652170     -2.687044      1.579193
  H      -7.314042     -0.272102      1.425232
  H      -2.553745     -1.387323      1.799420
  H      -3.035212     -2.674647      5.662621
  H      -6.458134     -8.744733     12.241199
  H      -5.587770     -7.200254     12.003885
  H      -7.327899     -7.186806     12.380003
  H      -6.833375     -5.776688     10.350110
  H      -7.530828     -8.300071      7.704670
  H      -8.058102     -7.584005      5.361584
  H      -8.760829     -2.808058      4.742520
  H      -7.055219     -3.065369      4.431925
  H      -9.628896     -0.467091      4.671487
  H      -9.052081      1.913767      4.156240
  H      -5.410849     -1.244770      5.012359
  H      -7.088425     -4.147503      8.780045
  N      -2.935340      4.132575      1.643278
  H      -2.975444      5.085114      2.011369
  H      -3.489286      4.100060      0.784139
  H      -1.963456      3.949091      1.380955
  N      -5.535222      3.334521      2.241551
  N      -6.428027      3.718970      1.660465
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.105471557541
  N      -2.919539      4.307193      4.480658
  Mo     -3.936890      2.809603      3.277763
  N      -4.714533      1.338187      4.506564
  C      -3.725668      0.486187      5.165035
  C      -2.469333      1.276344      5.462079
  N      -1.959662      1.862481      4.202217
  C      -0.956879      2.929594      4.407703
  C      -1.603470      4.135377      5.066676
  C      -1.378208      0.812854      3.320581
  C      -1.836705      1.086612      1.895147
  N      -3.269561      1.297125      1.894538
  H      -0.959820      5.021995      4.920089
  H      -1.673311      3.976732      6.158446
  H      -0.575023      3.198295      3.412090
  H      -0.101861      2.558491      5.003357
  H      -1.526162      0.271043      1.220747
  H      -1.334167      1.994402      1.519201
  H      -1.752186     -0.166834      3.641087
  H      -0.279483      0.798522      3.423457
  H      -4.114901      0.090371      6.114788
  H      -3.479185     -0.399043      4.545194
  H      -2.708139      2.092962      6.156940
  H      -1.707246      0.631077      5.936455
  C     -10.579122      1.694474      7.336368
  C      -9.336752      2.309703      7.943879
  O      -9.299533      3.474925      8.344637
  N      -8.268293      1.446663      7.995306
  C      -6.944818      1.700403      8.397860
  C      -6.041351      0.625240      8.329015
  C      -4.704121      0.807270      8.661510
  C      -4.265817      2.067221      9.053771
  F      -2.929969      2.228468      9.284490
  C      -5.135558      3.163607      9.138573
  C      -4.642612      4.539112      9.463808
  O      -3.738442      4.739831     10.261452
  C      -5.276916      5.696155      8.670548
  C      -5.226775      5.371867      7.197710
  C      -6.397660      5.086342      6.471147
  C      -6.287913      4.493535      5.216300
  N      -5.094452      4.244073      4.670992
  C      -3.955638      4.649061      5.290532
  C      -3.983419      5.190962      6.587526
  C      -6.488215      2.955555      8.817339
  C      -0.890844     -0.845618      8.960377
  C      -1.539231     -1.539290      7.778825
  O      -2.738780     -1.782362      7.717626
  N      -0.652014     -1.860438      6.774361
  C      -0.881711     -2.478098      5.533728
  C       0.242669     -2.701965      4.719038
  C       0.107929     -3.301046      3.475537
  C      -1.156346     -3.659312      3.026776
  F      -1.225364     -4.292100      1.824904
  C      -2.307242     -3.432648      3.790150
  C      -3.715843     -3.749990      3.356394
  O      -4.570851     -3.993208      4.200104
  C      -4.092154     -3.615962      1.881988
  C      -4.550117     -2.182158      1.674832
  C      -5.910277     -1.878254      1.566308
  C      -6.264337     -0.529361      1.488917
  N      -5.401578      0.481116      1.555113
  C      -4.078718      0.207913      1.701699
  C      -3.624818     -1.139554      1.711436
  C      -2.144350     -2.855903      5.064855
  C      -6.482064     -7.607406     11.869297
  C      -6.823165     -7.720811     10.396921
  O      -6.979520     -8.799562      9.827396
  N      -6.949640     -6.499333      9.770977
  C      -7.267255     -6.214591      8.433390
  C      -7.553377     -7.205412      7.476255
  C      -7.866504     -6.827672      6.173836
  C      -7.895985     -5.485301      5.817748
  F      -8.227389     -5.192885      4.531794
  C      -7.618842     -4.468895      6.742801
  C      -7.616179     -2.992884      6.472483
  O      -7.468552     -2.215396      7.408022
  C      -7.769679     -2.502724      5.046450
  C      -7.548717     -1.028914      4.851444
  C      -8.596803     -0.143667      4.579891
  C      -8.263217      1.181763      4.286563
  N      -7.023454      1.667716      4.260958
  C      -5.998507      0.832620      4.556358
  C      -6.251903     -0.529507      4.859878
  C      -7.305747     -4.872940      8.050203
  H     -10.401307      1.451754      6.280880
  H     -10.853864      0.761398      7.847191
  H     -11.400396      2.412780      7.411900
  H      -8.409013      0.524413      7.583676
  H      -6.387661     -0.352885      7.987735
  H      -3.999127     -0.021505      8.579649
  H      -4.705261      6.598575      8.923766
  H      -6.317660      5.845726      8.995773
  H      -7.381627      5.239996      6.913104
  H      -7.154851      4.145463      4.657027
  H      -3.061477      5.403934      7.130870
  H      -7.197340      3.773378      8.875334
  H      -0.371856      0.068351      8.639598
  H      -1.658808     -0.578921      9.690357
  H      -0.154682     -1.504011      9.441835
  H       0.318171     -1.620272      6.955544
  H       1.233587     -2.409718      5.070229
  H       0.973661     -3.507680      2.847136
  H      -3.246407     -3.845696      1.226667
  H      -4.918242     -4.307374      1.676102
  H      -6.666217     -2.662638      1.547033
  H      -7.315477     -0.246143      1.379135
  H      -2.566886     -1.375252      1.822052
  H      -3.025483     -2.704548      5.682493
  H      -6.397074     -8.614141     12.288325
  H      -5.532250     -7.072243     12.013136
  H      -7.264566     -7.057388     12.409432
  H      -6.791341     -5.681465     10.354496
  H      -7.526422     -8.253124      7.762647
  H      -8.097091     -7.577321      5.416859
  H      -8.765470     -2.810214      4.692179
  H      -7.054351     -3.066955      4.426988
  H      -9.633992     -0.480487      4.551384
  H      -9.055235      1.900541      4.044602
  H      -5.433052     -1.225243      5.025172
  H      -7.087547     -4.081608      8.768998
  N      -2.917485      4.146111      1.663316
  H      -2.953464      5.097175      2.039798
  H      -3.465488      4.125211      0.798716
  H      -1.943744      3.959061      1.408903
  N      -5.529735      3.366697      2.237414
  N      -6.417303      3.760578      1.653711
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.106134204402
  N      -2.908112      4.291415      4.505790
  Mo     -3.930035      2.808527      3.289834
  N      -4.719234      1.335138      4.512755
  C      -3.738603      0.473437      5.168498
  C      -2.477168      1.254308      5.469213
  N      -1.963956      1.845131      4.212229
  C      -0.954307      2.903799      4.426398
  C      -1.594519      4.108442      5.092646
  C      -1.386280      0.797961      3.325964
  C      -1.838730      1.080921      1.899885
  N      -3.269301      1.301465      1.896908
  H      -0.946726      4.993221      4.955062
  H      -1.667016      3.940327      6.182905
  H      -0.568464      3.176941      3.433524
  H      -0.103286      2.522505      5.021333
  H      -1.533718      0.263099      1.225819
  H      -1.328384      1.984412      1.525651
  H      -1.765657     -0.181081      3.639240
  H      -0.288038      0.776431      3.431990
  H      -4.134507      0.079019      6.117409
  H      -3.498432     -0.412502      4.546134
  H      -2.712484      2.069356      6.167886
  H      -1.718119      0.603052      5.939050
  C     -10.526744      1.643519      7.234271
  C      -9.290756      2.256354      7.859098
  O      -9.263349      3.415232      8.279939
  N      -8.217305      1.398644      7.910883
  C      -6.905846      1.651103      8.347846
  C      -6.000076      0.576068      8.298674
  C      -4.672923      0.757797      8.664695
  C      -4.243660      2.015906      9.070296
  F      -2.914780      2.175989      9.324827
  C      -5.117831      3.110720      9.143366
  C      -4.639931      4.486566      9.492438
  O      -3.751273      4.687057     10.309614
  C      -5.275248      5.646691      8.701261
  C      -5.220216      5.336129      7.226803
  C      -6.389439      5.061918      6.494073
  C      -6.277699      4.479408      5.235067
  N      -5.083609      4.232453      4.690768
  C      -3.944947      4.629844      5.316077
  C      -3.975479      5.156988      6.618912
  C      -6.461787      2.903793      8.785517
  C      -1.000993     -0.878085      8.978908
  C      -1.622699     -1.573813      7.782226
  O      -2.811086     -1.866318      7.714140
  N      -0.720895     -1.838068      6.773195
  C      -0.922999     -2.460191      5.531115
  C       0.208520     -2.649821      4.717519
  C       0.089300     -3.233082      3.464226
  C      -1.166631     -3.613546      3.007308
  F      -1.222410     -4.219203      1.790525
  C      -2.323612     -3.428069      3.774217
  C      -3.728191     -3.763942      3.336673
  O      -4.575469     -4.029450      4.180972
  C      -4.116898     -3.610829      1.868950
  C      -4.563118     -2.171789      1.666312
  C      -5.922208     -1.862403      1.546111
  C      -6.272588     -0.511978      1.474757
  N      -5.406985      0.496134      1.550888
  C      -4.084369      0.216818      1.702222
  C      -3.635962     -1.132411      1.715122
  C      -2.175722     -2.863149      5.055664
  C      -6.339472     -7.505655     11.883100
  C      -6.740666     -7.635713     10.424818
  O      -6.903294     -8.720764      9.872076
  N      -6.897522     -6.421459      9.790129
  C      -7.255047     -6.152399      8.458758
  C      -7.548489     -7.155639      7.515633
  C      -7.888269     -6.793330      6.216031
  C      -7.936154     -5.453867      5.848867
  F      -8.285778     -5.174500      4.565614
  C      -7.658304     -4.425746      6.760712
  C      -7.679545     -2.953772      6.475236
  O      -7.577664     -2.161880      7.405387
  C      -7.805188     -2.483159      5.040128
  C      -7.573980     -1.012915      4.832811
  C      -8.612567     -0.125182      4.536785
  C      -8.266955      1.198206      4.247665
  N      -7.024061      1.676846      4.240949
  C      -6.006850      0.836829      4.551078
  C      -6.274165     -0.520954      4.860171
  C      -7.320387     -4.813729      8.066122
  H     -10.347043      1.426752      6.172476
  H     -10.794559      0.696191      7.722335
  H     -11.353977      2.353286      7.328030
  H      -8.346827      0.477484      7.493150
  H      -6.334579     -0.401973      7.949401
  H      -3.975231     -0.077660      8.598622
  H      -4.708500      6.549875      8.964250
  H      -6.318218      5.788539      9.024954
  H      -7.374187      5.214748      6.934352
  H      -7.144221      4.136996      4.671181
  H      -3.054537      5.359587      7.167530
  H      -7.173939      3.722525      8.829496
  H      -0.528468      0.068710      8.678494
  H      -1.776573     -0.667374      9.721072
  H      -0.232376     -1.512675      9.441278
  H       0.237345     -1.558131      6.962220
  H       1.192285     -2.338325      5.074249
  H       0.960564     -3.409393      2.832889
  H      -3.285281     -3.856455      1.201702
  H      -4.957850     -4.288022      1.676713
  H      -6.681271     -2.644354      1.519913
  H      -7.324791     -0.226007      1.363396
  H      -2.578893     -1.368147      1.832892
  H      -3.061037     -2.740840      5.674087
  H      -6.223010     -8.508083     12.307469
  H      -5.391753     -6.957969     11.981551
  H      -7.107131     -6.961418     12.453062
  H      -6.725324     -5.596464     10.359996
  H      -7.503341     -8.200930      7.810289
  H      -8.123467     -7.552638      5.469643
  H      -8.795918     -2.789971      4.670009
  H      -7.080831     -3.058618      4.440037
  H      -9.650843     -0.456705      4.488566
  H      -9.051464      1.919313      3.992404
  H      -5.462049     -1.219669      5.045685
  H      -7.098679     -4.012845      8.774951
  N      -2.885411      4.138831      1.692962
  H      -2.917876      5.085123      2.082208
  H      -3.424059      4.133427      0.822508
  H      -1.910328      3.946274      1.448962
  N      -5.515335      3.389837      2.248158
  N      -6.397286      3.795949      1.663558
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.106812211259
  N      -2.889418      4.276153      4.527873
  Mo     -3.906717      2.812463      3.290356
  N      -4.708851      1.330474      4.502774
  C      -3.735669      0.461186      5.159360
  C      -2.474149      1.236740      5.470767
  N      -1.954095      1.834937      4.218621
  C      -0.939996      2.886468      4.446818
  C      -1.579271      4.088771      5.117394
  C      -1.375719      0.790792      3.329139
  C      -1.816804      1.084571      1.902162
  N      -3.246388      1.312824      1.888358
  H      -0.930177      4.972196      4.985438
  H      -1.655905      3.915531      6.206518
  H      -0.545862      3.165202      3.458325
  H      -0.095641      2.495581      5.044600
  H      -1.510973      0.268683      1.226028
  H      -1.299466      1.986673      1.535861
  H      -1.762066     -0.188203      3.633176
  H      -0.278463      0.762436      3.442443
  H      -4.136930      0.066395      6.106306
  H      -3.497081     -0.423433      4.535374
  H      -2.713209      2.047468      6.172666
  H      -1.718071      0.580753      5.940618
  C     -10.542144      1.595069      7.237929
  C      -9.300419      2.202219      7.858016
  O      -9.267208      3.361125      8.275328
  N      -8.227795      1.343139      7.908501
  C      -6.922310      1.596351      8.356176
  C      -6.017645      0.520445      8.325038
  C      -4.694983      0.704617      8.702168
  C      -4.266635      1.964362      9.103272
  F      -2.942066      2.125792      9.366837
  C      -5.141009      3.059726      9.162591
  C      -4.666173      4.437451      9.514390
  O      -3.790391      4.640627     10.348841
  C      -5.291522      5.599039      8.715976
  C      -5.221401      5.295384      7.241194
  C      -6.383725      5.027061      6.497243
  C      -6.262653      4.457394      5.233687
  N      -5.064985      4.217177      4.694686
  C      -3.931755      4.606560      5.333673
  C      -3.971656      5.118843      6.641749
  C      -6.481152      2.851652      8.789904
  C      -1.095391     -0.996030      9.017166
  C      -1.698338     -1.661805      7.793512
  O      -2.884411     -1.964594      7.703346
  N      -0.782405     -1.884038      6.784707
  C      -0.968077     -2.481239      5.526878
  C       0.168557     -2.655442      4.716398
  C       0.055886     -3.211135      3.448348
  C      -1.197602     -3.580238      2.976443
  F      -1.250448     -4.146650      1.739498
  C      -2.356736     -3.414435      3.744436
  C      -3.758491     -3.740967      3.298840
  O      -4.603782     -4.034950      4.137206
  C      -4.145986     -3.587492      1.833868
  C      -4.571860     -2.145600      1.624958
  C      -5.926254     -1.821851      1.483559
  C      -6.262110     -0.467745      1.414294
  N      -5.387458      0.531473      1.508403
  C      -4.070396      0.237066      1.677549
  C      -3.636164     -1.116550      1.691736
  C      -2.216691     -2.874331      5.036403
  C      -6.176980     -7.333988     11.908347
  C      -6.633362     -7.498552     10.467183
  O      -6.810547     -8.596528      9.943354
  N      -6.823800     -6.299804      9.811529
  C      -7.220568     -6.062505      8.483987
  C      -7.508904     -7.088390      7.564363
  C      -7.872677     -6.757113      6.263734
  C      -7.948160     -5.426220      5.872292
  F      -8.313229     -5.175171      4.589051
  C      -7.681664     -4.376612      6.761253
  C      -7.732585     -2.911451      6.447759
  O      -7.673875     -2.098833      7.366957
  C      -7.816123     -2.470005      5.001635
  C      -7.576259     -1.004569      4.783344
  C      -8.606121     -0.116122      4.462001
  C      -8.252302      1.207817      4.182842
  N      -7.008579      1.682729      4.202358
  C      -5.999014      0.837866      4.526570
  C      -6.275875     -0.518098      4.835360
  C      -7.321876     -4.732927      8.068761
  H     -10.371185      1.387111      6.170868
  H     -10.806781      0.642940      7.720628
  H     -11.369179      2.304939      7.344625
  H      -8.357869      0.418031      7.499849
  H      -6.349503     -0.460511      7.980581
  H      -4.005211     -0.136880      8.649153
  H      -4.727112      6.501774      8.989422
  H      -6.339110      5.739426      9.028509
  H      -7.371973      5.175116      6.931347
  H      -7.125562      4.119264      4.660608
  H      -3.054787      5.316064      7.198233
  H      -7.192755      3.673241      8.822258
  H      -0.642080     -0.028387      8.752663
  H      -1.878737     -0.827992      9.763480
  H      -0.315913     -1.631461      9.461096
  H       0.170409     -1.600389      6.993115
  H       1.150120     -2.354390      5.086457
  H       0.929899     -3.373294      2.816930
  H      -3.320413     -3.852934      1.165948
  H      -4.999057     -4.253092      1.651086
  H      -6.693746     -2.595865      1.445252
  H      -7.311481     -0.171782      1.294529
  H      -2.583784     -1.361833      1.827590
  H      -3.105270     -2.761160      5.650555
  H      -6.035698     -8.326346     12.348871
  H      -5.229047     -6.777348     11.958065
  H      -6.927789     -6.782482     12.498410
  H      -6.642413     -5.461760     10.358164
  H      -7.436644     -8.126724      7.877246
  H      -8.100857     -7.534228      5.535346
  H      -8.797941     -2.777917      4.608965
  H      -7.078377     -3.057254      4.431616
  H      -9.643781     -0.445174      4.394215
  H      -9.030575      1.931120      3.915576
  H      -5.468833     -1.219985      5.040696
  H      -7.105783     -3.914885      8.759941
  N      -2.854776      4.139785      1.709146
  H      -2.885602      5.082745      2.103778
  H      -3.383332      4.143228      0.834568
  H      -1.879671      3.943793      1.472048
  N      -5.482946      3.406737      2.243896
  N      -6.359272      3.819398      1.656639
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.107579123292
  N      -2.867522      4.257549      4.578348
  Mo     -3.882359      2.816366      3.315310
  N      -4.714422      1.325853      4.504207
  C      -3.756950      0.443678      5.169959
  C      -2.492580      1.205852      5.500856
  N      -1.957050      1.808698      4.257564
  C      -0.931718      2.846707      4.505444
  C      -1.564578      4.050941      5.178768
  C      -1.381825      0.763374      3.365251
  C      -1.801503      1.075791      1.936578
  N      -3.228345      1.322184      1.903773
  H      -0.903163      4.927807      5.059074
  H      -1.654938      3.870308      6.265442
  H      -0.523301      3.130876      3.523864
  H      -0.098663      2.438623      5.106686
  H      -1.496545      0.261705      1.256642
  H      -1.267832      1.974698      1.583813
  H      -1.786415     -0.213308      3.656520
  H      -0.286153      0.718195      3.492007
  H      -4.169774      0.050400      6.112589
  H      -3.521182     -0.440314      4.545706
  H      -2.734523      2.013064      6.204113
  H      -1.745854      0.541571      5.974324
  C     -10.538979      1.477787      7.173786
  C      -9.300393      2.090884      7.791051
  O      -9.278040      3.249681      8.213593
  N      -8.216623      1.242747      7.833832
  C      -6.923002      1.509265      8.306968
  C      -6.006288      0.445002      8.286791
  C      -4.693448      0.641721      8.688915
  C      -4.283405      1.900029      9.108668
  F      -2.967259      2.072164      9.408315
  C      -5.168836      2.984655      9.160539
  C      -4.709282      4.356618      9.545400
  O      -3.848302      4.547686     10.396117
  C      -5.321840      5.528490      8.756769
  C      -5.231050      5.245560      7.280025
  C      -6.383312      4.997188      6.515995
  C      -6.247463      4.443186      5.248049
  N      -5.044060      4.204483      4.720609
  C      -3.918570      4.577198      5.380166
  C      -3.972071      5.067088      6.695536
  C      -6.500072      2.765674      8.760442
  C      -1.127938     -1.119815      9.025613
  C      -1.728469     -1.751546      7.785452
  O      -2.918787     -2.057717      7.685361
  N      -0.811097     -1.934657      6.768807
  C      -1.002638     -2.494330      5.494219
  C       0.131888     -2.640447      4.673656
  C       0.011725     -3.168534      3.394560
  C      -1.246584     -3.534013      2.923926
  F      -1.306912     -4.062992      1.670980
  C      -2.402167     -3.396831      3.704229
  C      -3.803765     -3.733066      3.262654
  O      -4.639286     -4.048457      4.101286
  C      -4.207804     -3.561113      1.806104
  C      -4.607867     -2.114983      1.603351
  C      -5.956670     -1.766260      1.452018
  C      -6.267849     -0.406654      1.384871
  N      -5.376338      0.577984      1.492257
  C      -4.067117      0.259000      1.673449
  C      -3.655458     -1.101865      1.681819
  C      -2.255694     -2.884065      5.004629
  C      -6.012868     -7.066481     11.947224
  C      -6.500604     -7.289691     10.530181
  O      -6.686197     -8.407590     10.053800
  N      -6.728838     -6.118699      9.839744
  C      -7.166215     -5.932379      8.517719
  C      -7.443832     -6.991491      7.632507
  C      -7.849227     -6.708874      6.331544
  C      -7.970643     -5.393779      5.905206
  F      -8.373907     -5.186554      4.624504
  C      -7.716389     -4.312861      6.760688
  C      -7.811244     -2.859241      6.408686
  O      -7.813423     -2.022040      7.312606
  C      -7.848405     -2.454075      4.949601
  C      -7.598959     -0.992918      4.722819
  C      -8.617173     -0.098945      4.373058
  C      -8.249339      1.223481      4.098546
  N      -7.002973      1.691439      4.148597
  C      -6.007225      0.840848      4.500049
  C      -6.297511     -0.514501      4.807080
  C      -7.320032     -4.619639      8.070188
  H     -10.376994      1.289492      6.101505
  H     -10.784260      0.513880      7.640698
  H     -11.375405      2.175701      7.301689
  H      -8.335298      0.313691      7.422112
  H      -6.321100     -0.536699      7.929441
  H      -4.000725     -0.195468      8.641067
  H      -4.759864      6.424945      9.055001
  H      -6.372222      5.667628      9.058243
  H      -7.377425      5.144138      6.937324
  H      -7.104339      4.116850      4.659068
  H      -3.060255      5.252167      7.264914
  H      -7.217916      3.578725      8.795312
  H      -0.695667     -0.133839      8.795989
  H      -1.912475     -0.994181      9.778928
  H      -0.329825     -1.756952      9.440428
  H       0.143836     -1.656045      6.984035
  H       1.117276     -2.343754      5.045980
  H       0.883030     -3.309296      2.754359
  H      -3.394226     -3.841713      1.128435
  H      -5.075016     -4.212404      1.633518
  H      -6.738297     -2.526133      1.402242
  H      -7.310877     -0.094976      1.256707
  H      -2.607937     -1.364794      1.825789
  H      -3.142034     -2.784382      5.623589
  H      -5.851043     -8.038718     12.419171
  H      -5.071608     -6.495893     11.951118
  H      -6.751850     -6.502060     12.532503
  H      -6.547245     -5.260915     10.350684
  H      -7.333979     -8.016963      7.972200
  H      -8.071716     -7.512765      5.630656
  H      -8.822169     -2.763396      4.532844
  H      -7.096518     -3.056840      4.412580
  H      -9.656933     -0.420104      4.291565
  H      -9.019136      1.951779      3.815771
  H      -5.498986     -1.221146      5.040913
  H      -7.115997     -3.777085      8.735346
  N      -2.790110      4.143139      1.758404
  H      -2.813714      5.080894      2.163884
  H      -3.299273      4.167474      0.872053
  H      -1.812384      3.934192      1.538098
  N      -5.437674      3.443743      2.254969
  N      -6.301948      3.879021      1.659242
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.108426007772
  N      -2.867577      4.261541      4.594815
  Mo     -3.879509      2.837716      3.310135
  N      -4.720505      1.335653      4.480868
  C      -3.768998      0.446654      5.145819
  C      -2.502249      1.201122      5.486746
  N      -1.963263      1.815280      4.250996
  C      -0.934515      2.847675      4.511635
  C      -1.566042      4.047546      5.195521
  C      -1.387813      0.777122      3.348810
  C      -1.801438      1.106538      1.922841
  N      -3.227688      1.356364      1.885127
  H      -0.901817      4.923455      5.083980
  H      -1.658612      3.858077      6.280463
  H      -0.523768      3.141102      3.533679
  H      -0.103369      2.430102      5.108721
  H      -1.495110      0.299865      1.233726
  H      -1.263590      2.008081      1.582242
  H      -1.796620     -0.201463      3.628570
  H      -0.292768      0.727138      3.478571
  H      -4.183926      0.050423      6.085457
  H      -3.535073     -0.434469      4.517565
  H      -2.743594      2.001458      6.197868
  H      -1.758507      0.529675      5.955354
  C     -10.535796      1.399076      7.176815
  C      -9.299331      2.017079      7.797997
  O      -9.284712      3.173776      8.231015
  N      -8.208873      1.179279      7.823960
  C      -6.921027      1.455270      8.303194
  C      -5.997714      0.395080      8.297691
  C      -4.688874      0.596030      8.710528
  C      -4.287281      1.856013      9.129141
  F      -2.976248      2.032435      9.446416
  C      -5.178321      2.939075      9.164538
  C      -4.728745      4.310407      9.558733
  O      -3.866418      4.494647     10.403840
  C      -5.342935      5.484829      8.776981
  C      -5.247074      5.214604      7.297982
  C      -6.394693      4.976075      6.524752
  C      -6.250854      4.437996      5.250417
  N      -5.044791      4.207324      4.725347
  C      -3.922349      4.570296      5.396277
  C      -3.984204      5.041882      6.718097
  C      -6.504836      2.715368      8.753621
  C      -1.220201     -1.291124      9.091842
  C      -1.811596     -1.861036      7.819668
  O      -3.011781     -2.104108      7.678686
  N      -0.877785     -2.063794      6.824910
  C      -1.058146     -2.582653      5.530171
  C       0.091387     -2.741023      4.735669
  C      -0.010968     -3.234640      3.440934
  C      -1.264487     -3.553639      2.929584
  F      -1.304070     -4.055058      1.664625
  C      -2.434186     -3.406182      3.684251
  C      -3.828270     -3.721991      3.209607
  O      -4.680354     -4.035774      4.030248
  C      -4.209304     -3.528745      1.748808
  C      -4.603012     -2.081065      1.547398
  C      -5.948406     -1.729231      1.380289
  C      -6.258887     -0.369942      1.320697
  N      -5.370329      0.614555      1.447403
  C      -4.064926      0.293876      1.640100
  C      -3.652253     -1.066893      1.642264
  C      -2.307363     -2.926304      4.999732
  C      -5.853917     -6.885105     11.962084
  C      -6.379777     -7.138956     10.563247
  O      -6.553480     -8.266975     10.109285
  N      -6.640428     -5.982404      9.857972
  C      -7.105534     -5.826538      8.542245
  C      -7.368906     -6.906816      7.678097
  C      -7.804059     -6.656284      6.379013
  C      -7.965384     -5.351566      5.933090
  F      -8.398823     -5.171981      4.656704
  C      -7.726000     -4.250736      6.767746
  C      -7.858663     -2.808002      6.386868
  O      -7.918344     -1.956452      7.274130
  C      -7.869201     -2.430236      4.917896
  C      -7.614272     -0.972246      4.677435
  C      -8.627120     -0.075891      4.314315
  C      -8.252897      1.245148      4.041843
  N      -7.004197      1.708039      4.102992
  C      -6.014107      0.854724      4.464504
  C      -6.311610     -0.499305      4.772519
  C      -7.302338     -4.524464      8.077241
  H     -10.380289      1.238913      6.098489
  H     -10.765784      0.419581      7.621426
  H     -11.378799      2.081000      7.328967
  H      -8.322217      0.245831      7.415896
  H      -6.305140     -0.588143      7.944481
  H      -3.994830     -0.242489      8.670671
  H      -4.784453      6.380712      9.081832
  H      -6.392986      5.620529      9.079754
  H      -7.391821      5.116680      6.941621
  H      -7.104081      4.118647      4.652672
  H      -3.075292      5.221655      7.293794
  H      -7.224876      3.528584      8.779511
  H      -0.747406     -0.317183      8.904894
  H      -2.018710     -1.158223      9.825736
  H      -0.456921     -1.967341      9.505948
  H       0.082017     -1.836172      7.072106
  H       1.073550     -2.482437      5.140648
  H       0.871989     -3.383991      2.821088
  H      -3.386586     -3.806865      1.081464
  H      -5.074449     -4.177522      1.558054
  H      -6.729422     -2.486964      1.314511
  H      -7.299433     -0.059387      1.182180
  H      -2.605678     -1.329507      1.794558
  H      -3.206148     -2.818466      5.598686
  H      -5.660719     -7.847390     12.445217
  H      -4.923586     -6.299098     11.928869
  H      -6.583845     -6.320780     12.559765
  H      -6.460397     -5.111877     10.348875
  H      -7.228150     -7.923981      8.032888
  H      -8.018766     -7.478011      5.695584
  H      -8.837114     -2.743680      4.489634
  H      -7.109722     -3.044710      4.404590
  H      -9.667650     -0.393842      4.229679
  H      -9.018366      1.976458      3.752261
  H      -5.519336     -1.206963      5.022900
  H      -7.112821     -3.666856      8.726372
  N      -2.769002      4.176526      1.775090
  H      -2.788496      5.110401      2.190503
  H      -3.269917      4.216037      0.884212
  H      -1.791171      3.961608      1.560460
  N      -5.422499      3.478622      2.244687
  N      -6.278872      3.922024      1.646832
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.109192014410
  N      -2.849947      4.230892      4.622344
  Mo     -3.858908      2.831711      3.309460
  N      -4.725827      1.325085      4.457041
  C      -3.787886      0.423812      5.126354
  C      -2.513794      1.161848      5.483032
  N      -1.958225      1.781620      4.258633
  C      -0.923726      2.803197      4.539463
  C      -1.552939      4.002904      5.230690
  C      -1.384419      0.746180      3.349824
  C      -1.785634      1.092452      1.924058
  N      -3.209551      1.356504      1.877680
  H      -0.881540      4.874964      5.129296
  H      -1.652726      3.807817      6.314171
  H      -0.501894      3.102155      3.568761
  H      -0.100033      2.373307      5.139742
  H      -1.480514      0.291192      1.227368
  H      -1.236733      1.993253      1.598664
  H      -1.803580     -0.231067      3.617406
  H      -0.290959      0.686261      3.487118
  H      -4.212131      0.026059      6.060843
  H      -3.559198     -0.457081      4.493639
  H      -2.750910      1.958302      6.202733
  H      -1.778325      0.478664      5.951415
  C     -10.532494      1.291109      7.172597
  C      -9.301957      1.922287      7.788840
  O      -9.298829      3.080861      8.215561
  N      -8.204003      1.095245      7.807685
  C      -6.920334      1.379953      8.293796
  C      -5.992690      0.325434      8.301190
  C      -4.686446      0.529411      8.726528
  C      -4.292368      1.789970      9.149709
  F      -2.984744      1.971478      9.480607
  C      -5.186705      2.870028      9.169544
  C      -4.747999      4.242410      9.572805
  O      -3.900842      4.427382     10.434461
  C      -5.359508      5.420251      8.796830
  C      -5.250439      5.163738      7.314975
  C      -6.392584      4.937190      6.528368
  C      -6.239280      4.419610      5.245756
  N      -5.028631      4.191227      4.729958
  C      -3.910259      4.537622      5.417971
  C      -3.982654      4.995664      6.744958
  C      -6.508198      2.642526      8.741082
  C      -1.198705     -1.355402      9.119198
  C      -1.801524     -1.908533      7.846111
  O      -2.995063     -2.188101      7.734217
  N      -0.891249     -2.059439      6.823731
  C      -1.082267     -2.545210      5.517401
  C       0.064208     -2.655354      4.710600
  C      -0.034816     -3.121280      3.406332
  C      -1.281848     -3.459919      2.895855
  F      -1.309416     -3.943074      1.623886
  C      -2.450764     -3.355145      3.658673
  C      -3.838042     -3.705374      3.188453
  O      -4.680244     -4.034886      4.012769
  C      -4.228131     -3.521896      1.726273
  C      -4.608831     -2.068872      1.523056
  C      -5.951577     -1.706649      1.356526
  C      -6.252110     -0.345545      1.295301
  N      -5.355326      0.631475      1.423648
  C      -4.051923      0.302152      1.618028
  C      -3.648238     -1.060391      1.617728
  C      -2.326045     -2.904412      4.986347
  C      -5.774134     -6.727776     11.980109
  C      -6.337102     -7.001256     10.597308
  O      -6.508505     -8.136232     10.159627
  N      -6.618213     -5.854114      9.882448
  C      -7.104847     -5.722602      8.573329
  C      -7.361754     -6.820520      7.731360
  C      -7.815029     -6.598490      6.434783
  C      -8.001985     -5.303583      5.969578
  F      -8.455928     -5.148378      4.698779
  C      -7.773068     -4.186329      6.782518
  C      -7.937772     -2.757453      6.371001
  O      -8.039375     -1.892016      7.238530
  C      -7.914622     -2.407785      4.894134
  C      -7.643453     -0.954602      4.633540
  C      -8.643098     -0.053967      4.247360
  C      -8.255315      1.261936      3.973176
  N      -7.003331      1.715086      4.047447
  C      -6.023248      0.856051      4.426390
  C      -6.337270     -0.492535      4.740520
  C      -7.328796     -4.429867      8.090720
  H     -10.380098      1.143336      6.092909
  H     -10.741654      0.304683      7.609423
  H     -11.385930      1.957996      7.334383
  H      -8.311134      0.156478      7.412383
  H      -6.297675     -0.657938      7.947891
  H      -3.986100     -0.303607      8.690556
  H      -4.808779      6.316283      9.112022
  H      -6.412012      5.550765      9.091365
  H      -7.393232      5.074244      6.938706
  H      -7.086967      4.113564      4.634427
  H      -3.078867      5.166539      7.332301
  H      -7.229771      3.453841      8.752906
  H      -0.771670     -0.357162      8.950372
  H      -1.981452     -1.277126      9.877619
  H      -0.396383     -2.009391      9.489448
  H       0.068520     -1.817060      7.052750
  H       1.041484     -2.383565      5.114474
  H       0.847996     -3.235008      2.778665
  H      -3.411618     -3.807471      1.054315
  H      -5.097990     -4.164422      1.543001
  H      -6.738865     -2.458458      1.291849
  H      -7.290384     -0.026920      1.154605
  H      -2.603030     -1.331074      1.769739
  H      -3.223438     -2.836837      5.595584
  H      -5.560410     -7.684516     12.469499
  H      -4.848690     -6.137519     11.916596
  H      -6.490864     -6.157087     12.591166
  H      -6.432444     -4.972921     10.357072
  H      -7.201306     -7.830116      8.101544
  H      -8.025582     -7.435421      5.769588
  H      -8.877243     -2.721780      4.457836
  H      -7.153013     -3.037854      4.406787
  H      -9.684021     -0.365191      4.154317
  H      -9.009263      1.997300      3.665424
  H      -5.557554     -1.202870      5.010258
  H      -7.148432     -3.559815      8.723388
  N      -2.724044      4.186701      1.804717
  H      -2.737592      5.119561      2.228615
  H      -3.217495      4.239975      0.908883
  H      -1.747315      3.964806      1.595141
  N      -5.383622      3.490669      2.230900
  N      -6.226558      3.945554      1.627199
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.109818299529
  N      -2.854177      4.235703      4.638539
  Mo     -3.859804      2.839238      3.318983
  N      -4.732158      1.323362      4.451704
  C      -3.799484      0.424480      5.129440
  C      -2.527453      1.163426      5.489670
  N      -1.966167      1.783947      4.269151
  C      -0.931458      2.803394      4.553739
  C      -1.558270      4.002890      5.247362
  C      -1.392332      0.750553      3.359637
  C      -1.784519      1.104927      1.932544
  N      -3.206638      1.372562      1.880284
  H      -0.885042      4.873420      5.147567
  H      -1.658459      3.806022      6.330185
  H      -0.509001      3.103756      3.584221
  H      -0.109086      2.372250      5.154147
  H      -1.477434      0.307581      1.234275
  H      -1.231971      2.005935      1.614667
  H      -1.816481     -0.225794      3.621172
  H      -0.300200      0.686496      3.501960
  H      -4.230026      0.029377      6.062955
  H      -3.567620     -0.458413      4.501637
  H      -2.767206      1.959537      6.207894
  H      -1.794988      0.482109      5.961290
  C     -10.510976      1.257716      7.177135
  C      -9.283124      1.896638      7.787750
  O      -9.286373      3.053495      8.216545
  N      -8.180837      1.074618      7.805937
  C      -6.899286      1.359487      8.298090
  C      -5.967271      0.309412      8.300906
  C      -4.662641      0.514251      8.731334
  C      -4.274580      1.773448      9.163881
  F      -2.969158      1.956582      9.502983
  C      -5.172719      2.849471      9.184290
  C      -4.744346      4.224128      9.591178
  O      -3.899918      4.416361     10.457604
  C      -5.367472      5.397707      8.815940
  C      -5.258014      5.143448      7.334277
  C      -6.399532      4.915532      6.546099
  C      -6.244834      4.406779      5.259843
  N      -5.032770      4.186009      4.744393
  C      -3.915293      4.533314      5.435588
  C      -3.990730      4.983278      6.764835
  C      -6.490833      2.620209      8.750786
  C      -1.302245     -1.434570      9.137660
  C      -1.886876     -1.974907      7.850023
  O      -3.082527     -2.227187      7.711501
  N      -0.959181     -2.142927      6.847917
  C      -1.134274     -2.615101      5.535981
  C       0.023083     -2.727912      4.744671
  C      -0.061541     -3.174343      3.433917
  C      -1.304843     -3.491764      2.901176
  F      -1.319972     -3.949124      1.620257
  C      -2.483874     -3.384658      3.648024
  C      -3.866909     -3.709348      3.150980
  O      -4.725395     -4.050188      3.957207
  C      -4.228098     -3.505292      1.682590
  C      -4.604241     -2.047402      1.490975
  C      -5.943290     -1.682374      1.315712
  C      -6.242194     -0.320342      1.261504
  N      -5.347370      0.653760      1.406021
  C      -4.047290      0.321788      1.609884
  C      -3.644631     -1.040710      1.603548
  C      -2.373153     -2.955961      4.983843
  C      -5.666329     -6.580717     11.978005
  C      -6.232671     -6.889029     10.607020
  O      -6.401316     -8.035144     10.195009
  N      -6.542493     -5.760593      9.876321
  C      -7.052147     -5.659747      8.571991
  C      -7.294455     -6.774096      7.746085
  C      -7.768906     -6.580917      6.451890
  C      -7.991776     -5.297443      5.972874
  F      -8.466986     -5.169168      4.707056
  C      -7.779572     -4.165227      6.770645
  C      -7.984098     -2.748462      6.342945
  O      -8.118783     -1.880403      7.204899
  C      -7.940116     -2.406626      4.864111
  C      -7.657315     -0.953967      4.597604
  C      -8.647350     -0.051526      4.198055
  C      -8.251184      1.261490      3.928190
  N      -7.000358      1.711870      4.017680
  C      -6.027288      0.852414      4.407881
  C      -6.350311     -0.495683      4.718659
  C      -7.314687     -4.379767      8.077051
  H     -10.364588      1.121902      6.095781
  H     -10.703678      0.265473      7.606593
  H     -11.371477      1.913340      7.350515
  H      -8.284991      0.133253      7.415882
  H      -6.267403     -0.674071      7.942135
  H      -3.957624     -0.314424      8.693380
  H      -4.824176      6.299355      9.129620
  H      -6.421252      5.518907      9.110620
  H      -7.400456      5.047307      6.956548
  H      -7.090655      4.101811      4.645806
  H      -3.088894      5.155746      7.353765
  H      -7.213599      3.428526      8.762876
  H      -0.866351     -0.437002      8.982319
  H      -2.098454     -1.357039      9.883200
  H      -0.508822     -2.094667      9.517370
  H       0.001416     -1.920138      7.094989
  H       0.997135     -2.468959      5.164087
  H       0.829624     -3.285905      2.816434
  H      -3.398737     -3.782337      1.022731
  H      -5.093612     -4.144856      1.472444
  H      -6.729672     -2.432731      1.238730
  H      -7.277366      0.001885      1.112823
  H      -2.601986     -1.313027      1.760633
  H      -3.278176     -2.886919      5.581341
  H      -5.442054     -7.523030     12.485330
  H      -4.746714     -5.982180     11.896773
  H      -6.384091     -6.005306     12.579703
  H      -6.365207     -4.868813     10.333631
  H      -7.105707     -7.774054      8.126886
  H      -7.968555     -7.431731      5.800298
  H      -8.898686     -2.720678      4.419641
  H      -7.174330     -3.040991      4.390342
  H      -9.687010     -0.361065      4.091540
  H      -8.996631      1.998546      3.609950
  H      -5.578155     -1.209728      4.996932
  H      -7.146838     -3.497520      8.698115
  N      -2.714909      4.196609      1.822342
  H      -2.726456      5.127520      2.248536
  H      -3.203733      4.254677      0.924672
  H      -1.738340      3.971310      1.616732
  N      -5.375494      3.508650      2.233276
  N      -6.213266      3.969320      1.625268
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.110209368208
  N      -2.848189      4.225166      4.652397
  Mo     -3.846915      2.831036      3.326921
  N      -4.733204      1.314741      4.453617
  C      -3.809363      0.416471      5.142649
  C      -2.538862      1.154626      5.507278
  N      -1.965626      1.770322      4.289301
  C      -0.930032      2.786864      4.579486
  C      -1.556374      3.989609      5.267093
  C      -1.390770      0.732856      3.386503
  C      -1.768363      1.088187      1.955493
  N      -3.188769      1.362349      1.891308
  H      -0.880374      4.857336      5.167202
  H      -1.661853      3.796409      6.349681
  H      -0.499583      3.084429      3.612130
  H      -0.113862      2.355060      5.186893
  H      -1.458354      0.290099      1.260399
  H      -1.208880      1.986873      1.643044
  H      -1.823452     -0.240674      3.645735
  H      -0.300068      0.662866      3.537782
  H      -4.249733      0.029245      6.076040
  H      -3.576110     -0.471726      4.523221
  H      -2.781244      1.953585      6.220465
  H      -1.812115      0.474530      5.986959
  C     -10.523433      1.251067      7.190524
  C      -9.293018      1.891863      7.800029
  O      -9.294305      3.048466      8.229236
  N      -8.191509      1.067818      7.822874
  C      -6.911098      1.349082      8.315719
  C      -5.978965      0.296292      8.327949
  C      -4.675441      0.502588      8.759914
  C      -4.289608      1.766156      9.183387
  F      -2.985984      1.948540      9.528614
  C      -5.187199      2.843647      9.194146
  C      -4.762230      4.221506      9.595364
  O      -3.916482      4.417705     10.458622
  C      -5.385955      5.390896      8.812373
  C      -5.267114      5.133889      7.331931
  C      -6.403611      4.903636      6.537398
  C      -6.241526      4.395227      5.252031
  N      -5.025924      4.175674      4.744077
  C      -3.913295      4.523428      5.442815
  C      -3.996944      4.974717      6.770471
  C      -6.502766      2.612830      8.760001
  C      -1.328068     -1.521708      9.145512
  C      -1.909357     -2.048724      7.848910
  O      -3.103300     -2.311905      7.707929
  N      -0.979422     -2.186917      6.841910
  C      -1.151888     -2.635313      5.521494
  C       0.004338     -2.724098      4.722878
  C      -0.081421     -3.151393      3.406091
  C      -1.325392     -3.474500      2.874687
  F      -1.342672     -3.907814      1.585437
  C      -2.503386     -3.388867      3.628283
  C      -3.887017     -3.713734      3.130966
  O      -4.748831     -4.046614      3.935559
  C      -4.243119     -3.506531      1.662990
  C      -4.608752     -2.045287      1.475482
  C      -5.943245     -1.671109      1.289656
  C      -6.230825     -0.305902      1.233051
  N      -5.329753      0.661032      1.388967
  C      -4.034637      0.319081      1.607590
  C      -3.643188     -1.046708      1.600321
  C      -2.390056     -2.979254      4.969744
  C      -5.578667     -6.471878     11.970533
  C      -6.158706     -6.805250     10.609321
  O      -6.300045     -7.957343     10.209050
  N      -6.502468     -5.691260      9.870903
  C      -7.024153     -5.611465      8.568788
  C      -7.238469     -6.735052      7.747919
  C      -7.723500     -6.560169      6.453980
  C      -7.980810     -5.284059      5.970104
  F      -8.461608     -5.169825      4.705161
  C      -7.795218     -4.143776      6.763312
  C      -8.030448     -2.734583      6.326460
  O      -8.224925     -1.870879      7.180981
  C      -7.964639     -2.398394      4.845353
  C      -7.671438     -0.947659      4.577274
  C      -8.652980     -0.042369      4.164259
  C      -8.247778      1.268100      3.897958
  N      -6.996371      1.712629      4.001030
  C      -6.030366      0.849379      4.401902
  C      -6.363538     -0.495454      4.713370
  C      -7.324600     -4.340713      8.069991
  H     -10.383407      1.131985      6.105372
  H     -10.708193      0.250461      7.608250
  H     -11.385975      1.897676      7.378524
  H      -8.300755      0.121686      7.442976
  H      -6.277814     -0.691873      7.977738
  H      -3.967746     -0.326122      8.735041
  H      -4.847357      6.296207      9.125640
  H      -6.442904      5.508364      9.099669
  H      -7.406642      5.034543      6.942396
  H      -7.083522      4.089683      4.632316
  H      -3.099256      5.148795      7.364599
  H      -7.225885      3.422536      8.762406
  H      -0.923953     -0.505978      9.008913
  H      -2.119589     -1.486807      9.901857
  H      -0.510052     -2.166482      9.502521
  H      -0.019938     -1.958308      7.090933
  H       0.978772     -2.461345      5.141589
  H       0.808254     -3.244010      2.782299
  H      -3.412848     -3.787079      1.005863
  H      -5.111815     -4.140141      1.447007
  H      -6.734255     -2.416632      1.204828
  H      -7.261088      0.025963      1.072688
  H      -2.604890     -1.327512      1.765382
  H      -3.292716     -2.927864      5.572408
  H      -5.324444     -7.403413     12.484600
  H      -4.674024     -5.854769     11.868228
  H      -6.300442     -5.907058     12.579370
  H      -6.343273     -4.793683     10.318913
  H      -7.020648     -7.728049      8.132456
  H      -7.902553     -7.418878      5.807042
  H      -8.920596     -2.709225      4.390583
  H      -7.194314     -3.037735      4.382828
  H      -9.692291     -0.349109      4.042595
  H      -8.986593      2.009433      3.571902
  H      -5.595852     -1.215065      4.997039
  H      -7.177297     -3.451683      8.687742
  N      -2.689903      4.183163      1.838760
  H      -2.699567      5.113016      2.262981
  H      -3.172627      4.242544      0.939931
  H      -1.713221      3.952619      1.638060
  N      -5.351220      3.505862      2.228805
  N      -6.181958      3.969595      1.613143
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.110371204866
  N      -2.845578      4.231786      4.665862
  Mo     -3.837266      2.842378      3.329857
  N      -4.729292      1.318234      4.441203
  C      -3.811308      0.421214      5.139508
  C      -2.542042      1.158828      5.507588
  N      -1.962256      1.776071      4.293602
  C      -0.928646      2.791138      4.591676
  C      -1.555478      3.991581      5.282760
  C      -1.388036      0.740019      3.390236
  C      -1.756178      1.102564      1.957941
  N      -3.175710      1.381778      1.888609
  H      -0.878374      4.859140      5.186491
  H      -1.661933      3.795148      6.364850
  H      -0.495242      3.092476      3.626921
  H      -0.114622      2.357898      5.201522
  H      -1.444143      0.307341      1.260744
  H      -1.192082      2.001475      1.654194
  H      -1.827638     -0.232042      3.643596
  H      -0.298186      0.664577      3.546834
  H      -4.260001      0.039876      6.072273
  H      -3.576117     -0.472053      4.527846
  H      -2.783863      1.957357      6.221176
  H      -1.817500      0.478151      5.989493
  C     -10.531896      1.199187      7.151949
  C      -9.307248      1.856055      7.756948
  O      -9.314558      3.022432      8.156835
  N      -8.206122      1.030591      7.806694
  C      -6.927644      1.310497      8.304497
  C      -5.995021      0.257391      8.326695
  C      -4.693508      0.466820      8.768069
  C      -4.313276      1.733207      9.192244
  F      -3.013492      1.915559      9.548807
  C      -5.209265      2.809338      9.193966
  C      -4.787830      4.187058      9.599270
  O      -3.953721      4.384919     10.474890
  C      -5.407271      5.360604      8.821942
  C      -5.277664      5.118419      7.338349
  C      -6.409780      4.891315      6.535319
  C      -6.240606      4.392856      5.247499
  N      -5.021146      4.178226      4.746612
  C      -3.913177      4.524181      5.453498
  C      -4.004406      4.969199      6.782787
  C      -6.520709      2.576092      8.747737
  C      -1.406269     -1.668541      9.170455
  C      -1.982546     -2.156917      7.854546
  O      -3.182152     -2.374847      7.690060
  N      -1.038350     -2.314419      6.862314
  C      -1.200621     -2.728122      5.529052
  C      -0.035944     -2.824194      4.741933
  C      -0.112075     -3.224572      3.416247
  C      -1.354997     -3.514261      2.863228
  F      -1.361128     -3.927796      1.567608
  C      -2.541766     -3.417052      3.604078
  C      -3.927806     -3.700062      3.087549
  O      -4.809260     -4.026195      3.877382
  C      -4.257054     -3.476685      1.614827
  C      -4.618860     -2.011564      1.445956
  C      -5.953438     -1.628802      1.269200
  C      -6.233411     -0.260503      1.221581
  N      -5.323138      0.697814      1.380010
  C      -4.026756      0.346293      1.593833
  C      -3.645127     -1.021842      1.576088
  C      -2.436245     -3.036783      4.955303
  C      -5.481239     -6.336217     11.991933
  C      -6.047972     -6.690034     10.632525
  O      -6.161827     -7.847853     10.238971
  N      -6.417364     -5.588326      9.888755
  C      -6.939455     -5.528585      8.587063
  C      -7.112875     -6.659484      7.768028
  C      -7.609002     -6.505037      6.475246
  C      -7.916339     -5.239717      5.991292
  F      -8.408912     -5.140473      4.729719
  C      -7.767543     -4.093121      6.782556
  C      -8.052105     -2.696568      6.338940
  O      -8.288102     -1.837880      7.190352
  C      -7.991342     -2.370852      4.852061
  C      -7.684402     -0.925240      4.570683
  C      -8.660913     -0.014833      4.154907
  C      -8.243793      1.288041      3.878127
  N      -6.988527      1.722936      3.978154
  C      -6.027678      0.857030      4.385296
  C      -6.370620     -0.483216      4.703265
  C      -7.286691     -4.269723      8.087945
  H     -10.389279      1.076609      6.067634
  H     -10.702900      0.200632      7.576557
  H     -11.404242      1.837275      7.333810
  H      -8.321475      0.076549      7.444634
  H      -6.291153     -0.734491      7.978232
  H      -3.976995     -0.354805      8.756355
  H      -4.872113      6.263680      9.146081
  H      -6.466714      5.474875      9.100618
  H      -7.414821      5.016790      6.936669
  H      -7.078158      4.091275      4.619861
  H      -3.110454      5.141853      7.383946
  H      -7.245236      3.382360      8.739547
  H      -0.999224     -0.649385      9.061005
  H      -2.201057     -1.652465      9.925304
  H      -0.591213     -2.323489      9.515109
  H      -0.076373     -2.121960      7.130002
  H       0.937645     -2.587632      5.176802
  H       0.783446     -3.323065      2.801631
  H      -3.415794     -3.746206      0.968398
  H      -5.120890     -4.107036      1.371294
  H      -6.749543     -2.369562      1.183183
  H      -7.262656      0.083133      1.063368
  H      -2.606798     -1.312108      1.731610
  H      -3.345049     -2.980158      5.548894
  H      -5.212897     -7.259691     12.514359
  H      -4.588228     -5.703928     11.888521
  H      -6.214390     -5.780404     12.591827
  H      -6.283116     -4.685279     10.332492
  H      -6.858400     -7.643508      8.153751
  H      -7.759365     -7.371055      5.831093
  H      -8.957764     -2.673671      4.408979
  H      -7.227783     -3.020377      4.386227
  H      -9.704143     -0.314425      4.032072
  H      -8.976606      2.033956      3.547438
  H      -5.607256     -1.207435      4.988663
  H      -7.173118     -3.376565      8.705475
  N      -2.673048      4.206572      1.855389
  H      -2.675479      5.134356      2.285775
  H      -3.158730      4.274160      0.958125
  H      -1.698301      3.971145      1.650492
  N      -5.333207      3.524551      2.222458
  N      -6.157266      3.992558      1.600236
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.110661037254
  N      -2.846890      4.229203      4.655858
  Mo     -3.840613      2.826070      3.333307
  N      -4.738941      1.310419      4.446908
  C      -3.825437      0.419412      5.159710
  C      -2.554553      1.156927      5.526687
  N      -1.969332      1.762021      4.308593
  C      -0.933755      2.777936      4.596725
  C      -1.556311      3.989044      5.273322
  C      -1.396880      0.717006      3.415078
  C      -1.753525      1.075158      1.978999
  N      -3.171378      1.360046      1.900592
  H      -0.874804      4.851810      5.166578
  H      -1.663094      3.805666      6.357870
  H      -0.498591      3.067421      3.628696
  H      -0.120907      2.349264      5.212326
  H      -1.440456      0.274819      1.286774
  H      -1.183477      1.970380      1.675471
  H      -1.845434     -0.250576      3.670309
  H      -0.308182      0.634473      3.578602
  H      -4.280980      0.050760      6.093026
  H      -3.588771     -0.482919      4.560710
  H      -2.794199      1.962493      6.233767
  H      -1.832789      0.475310      6.017306
  C     -10.491131      1.220611      7.164389
  C      -9.274304      1.880529      7.790206
  O      -9.286628      3.046693      8.187586
  N      -8.175812      1.058496      7.843400
  C      -6.897080      1.339821      8.332966
  C      -5.962092      0.289663      8.359554
  C      -4.659248      0.508063      8.800829
  C      -4.284138      1.778134      9.218963
  F      -2.984157      1.967695      9.569670
  C      -5.182437      2.851392      9.212872
  C      -4.765426      4.233596      9.602440
  O      -3.926343      4.443683     10.469371
  C      -5.392754      5.394064      8.813961
  C      -5.270177      5.135768      7.332049
  C      -6.405188      4.896873      6.537523
  C      -6.240315      4.387117      5.253514
  N      -5.022962      4.172824      4.746829
  C      -3.912229      4.527443      5.445039
  C      -3.998511      4.983791      6.771113
  C      -6.494453      2.609403      8.767104
  C      -1.502084     -1.665972      9.191114
  C      -2.067303     -2.167386      7.875653
  O      -3.262402     -2.407494      7.706372
  N      -1.116703     -2.312886      6.889295
  C      -1.265165     -2.725442      5.553874
  C      -0.093445     -2.805891      4.779668
  C      -0.151820     -3.207966      3.453965
  C      -1.384082     -3.513657      2.886754
  F      -1.367779     -3.932891      1.593207
  C      -2.579037     -3.431008      3.613531
  C      -3.957447     -3.723446      3.079066
  O      -4.846756     -4.057744      3.854876
  C      -4.271155     -3.492404      1.604829
  C      -4.627044     -2.025151      1.443801
  C      -5.960442     -1.635599      1.267534
  C      -6.233158     -0.265798      1.219673
  N      -5.318405      0.686943      1.381177
  C      -4.025221      0.328377      1.601317
  C      -3.648784     -1.041710      1.578349
  C      -2.490654     -3.049183      4.965887
  C      -5.427513     -6.333972     11.944289
  C      -5.984529     -6.691892     10.581908
  O      -6.080514     -7.850067     10.183381
  N      -6.370201     -5.593719      9.842374
  C      -6.893552     -5.538266      8.541388
  C      -7.048430     -6.668225      7.718722
  C      -7.551990     -6.517728      6.428826
  C      -7.884858     -5.257414      5.951384
  F      -8.388858     -5.163326      4.694013
  C      -7.754085     -4.111791      6.746054
  C      -8.066018     -2.717248      6.311781
  O      -8.305727     -1.865549      7.169947
  C      -8.001185     -2.378407      4.832685
  C      -7.692009     -0.932372      4.563538
  C      -8.665751     -0.023666      4.137616
  C      -8.249777      1.282242      3.864409
  N      -6.996693      1.718312      3.973937
  C      -6.039292      0.852339      4.390239
  C      -6.382548     -0.487651      4.710059
  C      -7.265059     -4.285016      8.048160
  H     -10.335939      1.118797      6.077210
  H     -10.658412      0.212434      7.574023
  H     -11.371014      1.845954      7.345551
  H      -8.295861      0.109317      7.471046
  H      -6.256962     -0.704053      8.015139
  H      -3.932212     -0.303351      8.795711
  H      -4.859092      6.301854      9.126120
  H      -6.450524      5.507927      9.095349
  H      -7.408710      5.022902      6.943607
  H      -7.079956      4.077703      4.632175
  H      -3.101764      5.164749      7.366256
  H      -7.225910      3.411487      8.749554
  H      -1.133073     -0.633923      9.083600
  H      -2.292088     -1.680740      9.948606
  H      -0.662749     -2.292249      9.530308
  H      -0.159880     -2.105976      7.162655
  H       0.872104     -2.557792      5.225414
  H       0.749266     -3.296729      2.849888
  H      -3.425000     -3.758108      0.964429
  H      -5.136805     -4.115798      1.348652
  H      -6.759053     -2.372259      1.177167
  H      -7.259551      0.085320      1.056460
  H      -2.611340     -1.338727      1.732646
  H      -3.405581     -3.001323      5.548267
  H      -5.150434     -7.255535     12.465686
  H      -4.541287     -5.690916     11.845044
  H      -6.169940     -5.788461     12.542458
  H      -6.250527     -4.689807     10.290364
  H      -6.774614     -7.648426      8.099445
  H      -7.689645     -7.383624      5.782123
  H      -8.968796     -2.672828      4.390559
  H      -7.242441     -3.023277      4.362594
  H      -9.705028     -0.327004      3.999533
  H      -8.979622      2.026968      3.525400
  H      -5.620955     -1.209627      5.001267
  H      -7.166532     -3.393446      8.668985
  N      -2.672456      4.180438      1.850063
  H      -2.667966      5.112740      2.272592
  H      -3.164789      4.241296      0.955185
  H      -1.700400      3.938354      1.640447
  N      -5.332275      3.507502      2.222058
  N      -6.153642      3.974464      1.595489
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.110901168753
  N      -2.838163      4.206652      4.684165
  Mo     -3.831675      2.820903      3.344676
  N      -4.747104      1.306051      4.443278
  C      -3.847943      0.405466      5.162553
  C      -2.574682      1.130876      5.543893
  N      -1.979120      1.737084      4.330687
  C      -0.935002      2.741875      4.629008
  C      -1.551593      3.955952      5.305843
  C      -1.409285      0.690595      3.436662
  C      -1.746853      1.060958      1.999809
  N      -3.160253      1.361359      1.906797
  H      -0.863261      4.814658      5.205771
  H      -1.664851      3.768363      6.389243
  H      -0.490463      3.031244      3.665299
  H      -0.130687      2.301367      5.247619
  H      -1.436036      0.258598      1.307909
  H      -1.163988      1.950707      1.704660
  H      -1.871116     -0.273744      3.680235
  H      -0.323338      0.593645      3.611233
  H      -4.315675      0.040513      6.090810
  H      -3.613280     -0.498052      4.565278
  H      -2.815026      1.935756      6.251380
  H      -1.861210      0.439954      6.035900
  C     -10.465226      1.166077      7.123887
  C      -9.254985      1.825801      7.759180
  O      -9.274076      2.988922      8.166421
  N      -8.152267      1.009022      7.815295
  C      -6.880816      1.297449      8.321258
  C      -5.942618      0.251408      8.358419
  C      -4.648167      0.477542      8.811363
  C      -4.281055      1.747554      9.236670
  F      -2.986165      1.941503      9.605147
  C      -5.184953      2.817905      9.222668
  C      -4.780244      4.200806      9.625042
  O      -3.947858      4.410059     10.496873
  C      -5.406316      5.359216      8.832948
  C      -5.275696      5.103540      7.353088
  C      -6.406307      4.872370      6.552191
  C      -6.234842      4.371593      5.266097
  N      -5.015870      4.159739      4.762039
  C      -3.907751      4.504739      5.468321
  C      -4.000244      4.948813      6.798106
  C      -6.490427      2.569586      8.761257
  C      -1.621235     -1.795036      9.235784
  C      -2.172792     -2.262584      7.902961
  O      -3.363551     -2.510540      7.714799
  N      -1.212451     -2.360493      6.919800
  C      -1.342780     -2.748508      5.574542
  C      -0.164024     -2.803149      4.809924
  C      -0.208036     -3.178456      3.474638
  C      -1.432065     -3.483791      2.890452
  F      -1.402448     -3.871662      1.586587
  C      -2.632834     -3.429780      3.609369
  C      -4.004315     -3.725329      3.058909
  O      -4.895974     -4.069867      3.824885
  C      -4.312304     -3.478892      1.588064
  C      -4.644928     -2.008293      1.422362
  C      -5.969844     -1.602890      1.223051
  C      -6.225394     -0.230897      1.174542
  N      -5.304580      0.712806      1.354292
  C      -4.021291      0.338734      1.594089
  C      -3.659181     -1.035509      1.572248
  C      -2.560836     -3.070147      4.968449
  C      -5.232274     -6.135052     11.909127
  C      -5.830023     -6.530715     10.573808
  O      -5.935750     -7.699496     10.208145
  N      -6.246219     -5.454301      9.819077
  C      -6.814499     -5.436497      8.534134
  C      -6.983002     -6.587980      7.742381
  C      -7.527573     -6.474188      6.464744
  C      -7.887448     -5.230239      5.968132
  F      -8.430511     -5.172429      4.723714
  C      -7.747290     -4.064247      6.732296
  C      -8.085854     -2.683423      6.275721
  O      -8.347349     -1.822112      7.117207
  C      -8.019750     -2.365110      4.793874
  C      -7.703811     -0.924063      4.518611
  C      -8.667812     -0.015030      4.071703
  C      -8.246514      1.292961      3.806308
  N      -6.995030      1.726020      3.937947
  C      -6.047506      0.855457      4.367783
  C      -6.397292     -0.483371      4.685335
  C      -7.217535     -4.200447      8.024086
  H     -10.315267      1.093047      6.034572
  H     -10.620118      0.145191      7.507566
  H     -11.349105      1.777174      7.325599
  H      -8.265573      0.062209      7.434607
  H      -6.228569     -0.741657      8.010492
  H      -3.925291     -0.334446      8.811506
  H      -4.876919      6.267672      9.151554
  H      -6.465973      5.468934      9.109892
  H      -7.411982      4.998230      6.953756
  H      -7.072155      4.067482      4.639104
  H      -3.105547      5.122094      7.398351
  H      -7.226240      3.368199      8.739568
  H      -1.291341     -0.747678      9.169166
  H      -2.406907     -1.868048      9.993168
  H      -0.760560     -2.404400      9.549280
  H      -0.263266     -2.143937      7.210758
  H       0.795360     -2.557154      5.270450
  H       0.698568     -3.246346      2.875484
  H      -3.472086     -3.761530      0.946414
  H      -5.191143     -4.085525      1.335540
  H      -6.774624     -2.329628      1.116701
  H      -7.243811      0.129412      0.995010
  H      -2.628322     -1.341950      1.745461
  H      -3.482226     -3.040060      5.542559
  H      -4.936336     -7.041833     12.445104
  H      -4.351713     -5.491946     11.764732
  H      -5.958541     -5.577040     12.516599
  H      -6.115741     -4.537773     10.240126
  H      -6.686001     -7.555425      8.136815
  H      -7.675177     -7.356393      5.841801
  H      -8.989710     -2.653234      4.352974
  H      -7.266246     -3.018998      4.329194
  H      -9.703892     -0.316018      3.914839
  H      -8.970958      2.039310      3.458460
  H      -5.642504     -1.204604      4.996308
  H      -7.109411     -3.293094      8.621755
  N      -2.640350      4.171231      1.875622
  H      -2.629028      5.100405      2.304967
  H      -3.126012      4.243113      0.977057
  H      -1.669138      3.920629      1.671789
  N      -5.313283      3.526429      2.230830
  N      -6.126084      4.006390      1.601978
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.111289544687
  N      -2.835469      4.205853      4.684100
  Mo     -3.829392      2.818281      3.347264
  N      -4.754088      1.312304      4.446356
  C      -3.865839      0.414241      5.182092
  C      -2.591952      1.136749      5.565760
  N      -1.988751      1.730445      4.348888
  C      -0.939010      2.730516      4.643576
  C      -1.551096      3.953367      5.310068
  C      -1.423118      0.672677      3.465183
  C      -1.745001      1.037519      2.023969
  N      -3.154109      1.352732      1.916735
  H      -0.858004      4.808358      5.205720
  H      -1.667461      3.773789      6.394418
  H      -0.489043      3.009630      3.679870
  H      -0.140332      2.289200      5.268571
  H      -1.437386      0.226781      1.340733
  H      -1.150213      1.919496      1.727655
  H      -1.897853     -0.285448      3.709115
  H      -0.339831      0.564178      3.649434
  H      -4.345476      0.063142      6.110082
  H      -3.630170     -0.497622      4.598892
  H      -2.833177      1.949306      6.265060
  H      -1.885504      0.445259      6.065613
  C     -10.465719      1.205094      7.111775
  C      -9.255539      1.867925      7.732480
  O      -9.268660      3.036977      8.123006
  N      -8.159305      1.040896      7.816660
  C      -6.883759      1.324961      8.324183
  C      -5.949769      0.274971      8.364158
  C      -4.656132      0.499963      8.814559
  C      -4.283994      1.770991      9.232709
  F      -2.987956      1.961419      9.605388
  C      -5.185524      2.844950      9.214802
  C      -4.778974      4.230745      9.610768
  O      -3.946423      4.443539     10.481623
  C      -5.407176      5.388322      8.817419
  C      -5.275457      5.129790      7.338864
  C      -6.405862      4.896621      6.537300
  C      -6.233352      4.390069      5.253275
  N      -5.013534      4.170507      4.753688
  C      -3.906626      4.517000      5.460456
  C      -3.999763      4.970828      6.786788
  C      -6.490424      2.596843      8.761082
  C      -1.765798     -1.938983      9.306492
  C      -2.307682     -2.351136      7.951088
  O      -3.501239     -2.550676      7.734806
  N      -1.329715     -2.453963      6.983614
  C      -1.440524     -2.817707      5.629850
  C      -0.249463     -2.876881      4.881072
  C      -0.276479     -3.237268      3.540212
  C      -1.495131     -3.523315      2.935506
  F      -1.452947     -3.897373      1.627277
  C      -2.706570     -3.461860      3.637958
  C      -4.074128     -3.732759      3.065465
  O      -4.985857     -4.054410      3.818045
  C      -4.349576     -3.475664      1.590354
  C      -4.668237     -2.002549      1.421542
  C      -5.986346     -1.585990      1.207951
  C      -6.227748     -0.212141      1.158945
  N      -5.299702      0.723516      1.347004
  C      -4.022441      0.338396      1.597638
  C      -3.674569     -1.038903      1.580215
  C      -2.653690     -3.115696      5.001356
  C      -5.060271     -6.085085     11.852814
  C      -5.654632     -6.488058     10.514699
  O      -5.723571     -7.655571     10.138749
  N      -6.104876     -5.418825      9.768403
  C      -6.687082     -5.409685      8.486485
  C      -6.828662     -6.560513      7.686532
  C      -7.387459     -6.453720      6.413275
  C      -7.790836     -5.217894      5.929873
  F      -8.342600     -5.167081      4.688617
  C      -7.679767     -4.053514      6.701958
  C      -8.060368     -2.679878      6.257603
  O      -8.350001     -1.833699      7.102192
  C      -8.029580     -2.355074      4.773355
  C      -7.711506     -0.912225      4.504177
  C      -8.672942     -0.000769      4.056392
  C      -8.248916      1.306659      3.791409
  N      -6.996885      1.736845      3.927303
  C      -6.053332      0.864365      4.361192
  C      -6.404551     -0.474442      4.676381
  C      -7.133151     -4.182609      7.989185
  H     -10.326303      1.132937      6.024938
  H     -10.613022      0.184678      7.494638
  H     -11.347939      1.815181      7.320820
  H      -8.282536      0.094157      7.441762
  H      -6.238338     -0.717912      8.020545
  H      -3.935332     -0.313848      8.823641
  H      -4.877838      6.297245      9.135569
  H      -6.468383      5.496662      9.093104
  H      -7.411578      5.026240      6.937334
  H      -7.069949      4.084382      4.626731
  H      -3.105542      5.144166      7.387148
  H      -7.223716      3.393872      8.741779
  H      -1.444598     -0.885588      9.284375
  H      -2.554436     -2.050000     10.058758
  H      -0.903707     -2.555126      9.599147
  H      -0.382813     -2.263303      7.299242
  H       0.705978     -2.647535      5.358704
  H       0.639830     -3.308358      2.951149
  H      -3.497887     -3.761860      0.964044
  H      -5.226337     -4.075878      1.317440
  H      -6.796647     -2.305526      1.093684
  H      -7.240395      0.157434      0.971764
  H      -2.649774     -1.354321      1.766485
  H      -3.585851     -3.083178      5.562942
  H      -4.740353     -6.986871     12.383547
  H      -4.195024     -5.421816     11.707621
  H      -5.798907     -5.548440     12.467863
  H      -5.996951     -4.501546     10.195939
  H      -6.497491     -7.521454      8.070596
  H      -7.511799     -7.334587      5.782864
  H      -9.012136     -2.631244      4.351588
  H      -7.288357     -3.008730      4.284555
  H      -9.708795     -0.298529      3.893559
  H      -8.972090      2.054456      3.443044
  H      -5.651056     -1.195542      4.990822
  H      -7.042243     -3.275494      8.592996
  N      -2.633394      4.160519      1.871374
  H      -2.616566      5.091308      2.294549
  H      -3.122429      4.228020      0.974880
  H      -1.663973      3.905216      1.665467
  N      -5.310379      3.528520      2.229304
  N      -6.119506      4.008971      1.596944
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.111837656836
  N      -2.828039      4.196205      4.694544
  Mo     -3.821865      2.812892      3.352419
  N      -4.760784      1.313391      4.444128
  C      -3.886165      0.413489      5.194400
  C      -2.608908      1.127196      5.583600
  N      -1.996505      1.714308      4.368299
  C      -0.941223      2.708175      4.663753
  C      -1.547257      3.937705      5.324491
  C      -1.434431      0.650039      3.490079
  C      -1.740128      1.015507      2.045897
  N      -3.145067      1.344815      1.926515
  H      -0.848584      4.787807      5.219092
  H      -1.667428      3.762559      6.409002
  H      -0.486522      2.980866      3.700692
  H      -0.148071      2.263898      5.292858
  H      -1.434410      0.201532      1.366847
  H      -1.134581      1.891450      1.753156
  H      -1.921939     -0.302626      3.730310
  H      -0.354351      0.529935      3.684062
  H      -4.377857      0.073741      6.120684
  H      -3.651965     -0.504683      4.621159
  H      -2.847144      1.942816      6.279969
  H      -1.912176      0.430198      6.087503
  C     -10.453432      1.201084      7.070739
  C      -9.250956      1.867254      7.703949
  O      -9.266522      3.041116      8.082606
  N      -8.159930      1.036894      7.810279
  C      -6.886948      1.321209      8.321222
  C      -5.956249      0.268426      8.380708
  C      -4.666507      0.493518      8.847645
  C      -4.294989      1.766341      9.255602
  F      -3.002612      1.954840      9.640292
  C      -5.193251      2.842283      9.218252
  C      -4.787258      4.227643      9.612159
  O      -3.961609      4.441602     10.489081
  C      -5.412799      5.385358      8.818376
  C      -5.275101      5.130094      7.339351
  C      -6.403408      4.902645      6.532309
  C      -6.227408      4.397862      5.248095
  N      -5.006584      4.173566      4.753671
  C      -3.901275      4.514055      5.465531
  C      -3.997991      4.968323      6.792039
  C      -6.494168      2.594344      8.752731
  C      -1.938844     -2.125080      9.373947
  C      -2.461466     -2.471938      7.992842
  O      -3.655066     -2.628171      7.745439
  N      -1.465181     -2.568389      7.043506
  C      -1.553937     -2.892345      5.678898
  C      -0.349397     -2.944390      4.950772
  C      -0.354424     -3.276573      3.602785
  C      -1.564001     -3.541338      2.971038
  F      -1.501215     -3.891708      1.657496
  C      -2.787908     -3.483515      3.651988
  C      -4.146894     -3.738736      3.052171
  O      -5.074597     -4.065656      3.785082
  C      -4.392257     -3.469167      1.573232
  C      -4.694576     -1.991857      1.409329
  C      -6.007041     -1.559403      1.191087
  C      -6.233029     -0.182974      1.148846
  N      -5.294887      0.741134      1.345199
  C      -4.022263      0.340876      1.598312
  C      -3.690564     -1.040217      1.578011
  C      -2.758161     -3.165793      5.022577
  C      -4.850664     -5.927523     11.791974
  C      -5.444996     -6.358009     10.462327
  O      -5.469381     -7.526868     10.091269
  N      -5.942005     -5.309816      9.716510
  C      -6.542155     -5.327087      8.443684
  C      -6.646093     -6.482642      7.647111
  C      -7.230849     -6.400834      6.383456
  C      -7.696835     -5.184097      5.906863
  F      -8.272425     -5.156671      4.675801
  C      -7.621791     -4.016237      6.675990
  C      -8.062898     -2.660424      6.236457
  O      -8.364927     -1.821970      7.086372
  C      -8.063828     -2.335054      4.749792
  C      -7.736303     -0.891566      4.483084
  C      -8.687803      0.025808      4.028771
  C      -8.251666      1.328268      3.761987
  N      -6.997098      1.750051      3.906008
  C      -6.063160      0.873420      4.349207
  C      -6.426478     -0.462899      4.663033
  C      -7.048764     -4.120815      7.953445
  H     -10.306000      1.142244      5.983686
  H     -10.596293      0.176182      7.441995
  H     -11.341813      1.803211      7.278686
  H      -8.285612      0.088016      7.440565
  H      -6.243010     -0.727518      8.044076
  H      -3.945322     -0.321647      8.877990
  H      -4.885401      6.293879      9.140236
  H      -6.474824      5.492739      9.090530
  H      -7.409933      5.033757      6.928834
  H      -7.062458      4.096133      4.617668
  H      -3.105422      5.138177      7.395659
  H      -7.226138      3.391934      8.719550
  H      -1.628416     -1.068462      9.406887
  H      -2.736157     -2.278614     10.109741
  H      -1.074669     -2.746179      9.647994
  H      -0.521329     -2.408229      7.385029
  H       0.599191     -2.733261      5.450249
  H       0.572028     -3.343014      3.028839
  H      -3.529664     -3.756640      0.962220
  H      -5.266380     -4.062008      1.277291
  H      -6.825654     -2.268905      1.069772
  H      -7.241824      0.198995      0.962269
  H      -2.670326     -1.367849      1.768700
  H      -3.700286     -3.138647      5.567564
  H      -4.497402     -6.814381     12.325875
  H      -4.007744     -5.239469     11.632751
  H      -5.599812     -5.410716     12.410858
  H      -5.865881     -4.389110     10.138779
  H      -6.267413     -7.428083      8.026374
  H      -7.327711     -7.286067      5.755228
  H      -9.058064     -2.599713      4.348653
  H      -7.337639     -2.991246      4.242240
  H      -9.725755     -0.263932      3.861308
  H      -8.965874      2.078963      3.405475
  H      -5.679813     -1.188886      4.982758
  H      -6.984713     -3.210835      8.554800
  N      -2.610684      4.149612      1.876696
  H      -2.587527      5.081271      2.295195
  H      -3.099377      4.216024      0.980919
  H      -1.643264      3.886368      1.671228
  N      -5.294136      3.535612      2.228805
  N      -6.094872      4.025138      1.592601
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.112460716463
  N      -2.822496      4.167340      4.726023
  Mo     -3.815186      2.798353      3.368946
  N      -4.775903      1.304026      4.443145
  C      -3.917907      0.393483      5.202857
  C      -2.633323      1.090776      5.602799
  N      -2.009671      1.679093      4.395537
  C      -0.948526      2.663563      4.701304
  C      -1.548525      3.896273      5.363376
  C      -1.449110      0.614112      3.516317
  C      -1.736045      0.990997      2.071377
  N      -3.136133      1.335794      1.939985
  H      -0.842577      4.740628      5.264625
  H      -1.676823      3.719811      6.446737
  H      -0.487886      2.936374      3.741397
  H      -0.161754      2.211343      5.332439
  H      -1.430561      0.179779      1.390185
  H      -1.120019      1.863079      1.790430
  H      -1.949840     -0.334145      3.746242
  H      -0.373125      0.481594      3.721928
  H      -4.421028      0.059797      6.125989
  H      -3.689212     -0.527074      4.630085
  H      -2.865649      1.903802      6.303895
  H      -1.947941      0.382406      6.104486
  C     -10.466596      1.238436      7.015668
  C      -9.267185      1.890146      7.672854
  O      -9.270868      3.071020      8.031804
  N      -8.192498      1.043740      7.804066
  C      -6.921752      1.319268      8.320894
  C      -6.000165      0.259625      8.399501
  C      -4.714437      0.477512      8.890029
  C      -4.337410      1.748803      9.294203
  F      -3.049981      1.930011      9.687914
  C      -5.226079      2.829968      9.238591
  C      -4.817185      4.212382      9.635464
  O      -4.003282      4.423429     10.525505
  C      -5.430906      5.371436      8.835407
  C      -5.281373      5.116021      7.356253
  C      -6.405960      4.900073      6.539179
  C      -6.224391      4.397986      5.254321
  N      -5.002252      4.165865      4.768216
  C      -3.899297      4.493177      5.490047
  C      -4.001653      4.945504      6.818021
  C      -6.522779      2.590485      8.751803
  C      -2.132906     -2.402688      9.447238
  C      -2.627554     -2.632529      8.031378
  O      -3.820762     -2.686978      7.741846
  N      -1.610295     -2.750157      7.109367
  C      -1.674082     -3.013468      5.731369
  C      -0.451803     -3.076085      5.035885
  C      -0.428023     -3.366848      3.679007
  C      -1.625908     -3.582856      3.007839
  F      -1.534838     -3.903415      1.688586
  C      -2.866785     -3.512207      3.655817
  C      -4.214971     -3.742484      3.020071
  O      -5.160157     -4.082313      3.727080
  C      -4.428339     -3.461103      1.536418
  C      -4.714801     -1.979801      1.379245
  C      -6.022737     -1.530898      1.160209
  C      -6.237155     -0.152164      1.135813
  N      -5.290661      0.759523      1.347137
  C      -4.021061      0.343890      1.596831
  C      -3.702152     -1.039773      1.564288
  C      -2.866885     -3.233132      5.035274
  C      -4.543684     -5.637867     11.696096
  C      -5.140185     -6.120023     10.384434
  O      -5.116675     -7.296152     10.032890
  N      -5.711159     -5.112213      9.636875
  C      -6.347690     -5.181530      8.384587
  C      -6.400175     -6.347867      7.601879
  C      -7.027674     -6.315599      6.356149
  C      -7.584200     -5.134644      5.884350
  F      -8.200339     -5.154180      4.672455
  C      -7.558196     -3.957853      6.641088
  C      -8.083563     -2.635303      6.200546
  O      -8.403433     -1.802372      7.049219
  C      -8.121691     -2.317033      4.712495
  C      -7.781795     -0.871844      4.448787
  C      -8.721203      0.057497      3.993493
  C      -8.270344      1.355877      3.735352
  N      -7.010621      1.765422      3.889864
  C      -6.085640      0.877622      4.334945
  C      -6.466813     -0.456754      4.638998
  C      -6.944005     -4.014508      7.901000
  H     -10.300216      1.191386      5.928226
  H     -10.622964      0.212148      7.373599
  H     -11.357047      1.845983      7.212447
  H      -8.326345      0.091677      7.443066
  H      -6.287688     -0.738587      8.063172
  H      -3.996556     -0.341648      8.937169
  H      -4.904544      6.278511      9.160526
  H      -6.493155      5.482971      9.099620
  H      -7.414338      5.036884      6.928140
  H      -7.057444      4.105958      4.616252
  H      -3.111612      5.108533      7.427741
  H      -7.248740      3.395144      8.701054
  H      -1.789080     -1.363375      9.562324
  H      -2.958290     -2.573426     10.145210
  H      -1.297598     -3.066869      9.703738
  H      -0.669481     -2.666874      7.485427
  H       0.487814     -2.907002      5.567006
  H       0.511281     -3.442081      3.130403
  H      -3.552752     -3.748244      0.944839
  H      -5.295921     -4.049790      1.214169
  H      -6.848829     -2.230074      1.027744
  H      -7.244686      0.240972      0.956923
  H      -2.684874     -1.379727      1.755323
  H      -3.820821     -3.198880      5.554321
  H      -4.145451     -6.498538     12.241279
  H      -3.731106     -4.919778     11.510825
  H      -5.304292     -5.139592     12.315951
  H      -5.676870     -4.183531     10.043490
  H      -5.949981     -7.263206      7.977659
  H      -7.086662     -7.210184      5.737582
  H      -9.126084     -2.572096      4.335628
  H      -7.413234     -2.973516      4.188190
  H      -9.764980     -0.218493      3.828784
  H      -8.975780      2.115960      3.378000
  H      -5.729411     -1.192837      4.959891
  H      -6.916333     -3.097949      8.490892
  N      -2.583816      4.141395      1.903980
  H      -2.553544      5.072824      2.325798
  H      -3.071070      4.214921      1.007639
  H      -1.618396      3.870293      1.698485
  N      -5.274150      3.539663      2.236327
  N      -6.062325      4.044098      1.595488
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.112511359935
  N      -2.817271      4.148966      4.726850
  Mo     -3.809206      2.778195      3.371505
  N      -4.789426      1.299798      4.444359
  C      -3.948304      0.388776      5.221738
  C      -2.660752      1.077248      5.627653
  N      -2.022520      1.651318      4.422333
  C      -0.955905      2.630252      4.727132
  C      -1.550205      3.873098      5.374472
  C      -1.462760      0.575660      3.555333
  C      -1.729008      0.949731      2.105793
  N      -3.124322      1.306766      1.957463
  H      -0.836376      4.709879      5.272532
  H      -1.687359      3.707856      6.458677
  H      -0.488131      2.892021      3.767338
  H      -0.176183      2.177392      5.366373
  H      -1.422364      0.134466      1.430089
  H      -1.102391      1.815622      1.829254
  H      -1.976487     -0.365999      3.785004
  H      -0.390842      0.433147      3.774639
  H      -4.462720      0.067169      6.142448
  H      -3.721748     -0.537692      4.658167
  H      -2.890779      1.896185      6.321823
  H      -1.987006      0.364764      6.139454
  C     -10.440368      1.252482      7.005763
  C      -9.249239      1.901967      7.680092
  O      -9.254131      3.083755      8.032951
  N      -8.175420      1.056508      7.823699
  C      -6.905692      1.343834      8.339138
  C      -5.976590      0.291636      8.424246
  C      -4.692245      0.523443      8.911016
  C      -4.324176      1.800745      9.306970
  F      -3.038236      1.995104      9.700473
  C      -5.219496      2.875280      9.242860
  C      -4.818419      4.264072      9.627913
  O      -4.003415      4.484727     10.513782
  C      -5.434247      5.411856      8.813298
  C      -5.280821      5.138051      7.337661
  C      -6.403833      4.920834      6.519096
  C      -6.220336      4.408306      5.238636
  N      -4.998461      4.166237      4.758394
  C      -3.895770      4.489493      5.482586
  C      -4.000388      4.954341      6.806182
  C      -6.514670      2.622531      8.758730
  C      -2.378046     -2.524599      9.541551
  C      -2.833628     -2.709531      8.106508
  O      -4.020299     -2.730337      7.783189
  N      -1.795916     -2.825514      7.209684
  C      -1.826945     -3.060061      5.824842
  C      -0.586008     -3.112088      5.163484
  C      -0.523568     -3.381876      3.803776
  C      -1.700807     -3.588087      3.095930
  F      -1.568869     -3.887808      1.774690
  C      -2.959768     -3.526661      3.708531
  C      -4.286417     -3.757749      3.031480
  O      -5.250423     -4.101524      3.708985
  C      -4.458462     -3.477478      1.542144
  C      -4.727851     -1.994233      1.380290
  C      -6.029248     -1.531891      1.150975
  C      -6.231341     -0.151394      1.129465
  N      -5.278108      0.750286      1.349787
  C      -4.014946      0.322300      1.607569
  C      -3.708340     -1.064386      1.577014
  C      -2.999383     -3.266731      5.091895
  C      -4.259770     -5.559220     11.528011
  C      -4.881236     -6.054104     10.231313
  O      -4.824417     -7.225495      9.867967
  N      -5.510125     -5.061446      9.512253
  C      -6.194028     -5.142873      8.286382
  C      -6.245097     -6.305328      7.496238
  C      -6.924037     -6.282220      6.277157
  C      -7.529329     -5.112372      5.838417
  F      -8.195070     -5.141431      4.652986
  C      -7.500372     -3.938104      6.602555
  C      -8.061655     -2.621040      6.189977
  O      -8.357865     -1.792352      7.053570
  C      -8.162861     -2.299078      4.703622
  C      -7.809427     -0.857157      4.435518
  C      -8.739765      0.078971      3.978083
  C      -8.277994      1.372050      3.716414
  N      -7.016388      1.773539      3.874471
  C      -6.101004      0.880817      4.325991
  C      -6.491507     -0.451388      4.627095
  C      -6.839141     -3.988742      7.837520
  H     -10.262806      1.225021      5.918745
  H     -10.594797      0.219049      7.344523
  H     -11.336165      1.852072      7.202485
  H      -8.301931      0.103742      7.461601
  H      -6.256621     -0.710907      8.092138
  H      -3.965227     -0.287397      8.959066
  H      -4.911941      6.325122      9.128010
  H      -6.496669      5.524682      9.074752
  H      -7.412968      5.065871      6.903327
  H      -7.052938      4.117235      4.599142
  H      -3.111402      5.118975      7.417216
  H      -7.246066      3.423246      8.700401
  H      -2.042688     -1.488554      9.699762
  H      -3.224566     -2.715514     10.207345
  H      -1.545968     -3.191830      9.803246
  H      -0.863881     -2.770756      7.611642
  H       0.337571     -2.952457      5.723141
  H       0.430519     -3.448738      3.281972
  H      -3.569289     -3.770432      0.974955
  H      -5.321090     -4.060445      1.197502
  H      -6.860567     -2.222366      1.008591
  H      -7.234399      0.250586      0.946457
  H      -2.696001     -1.415318      1.776084
  H      -3.966982     -3.238908      5.583197
  H      -3.819043     -6.409475     12.056981
  H      -3.473860     -4.816395     11.323517
  H      -5.017309     -5.087105     12.172278
  H      -5.488926     -4.133240      9.923500
  H      -5.754926     -7.210568      7.845555
  H      -6.983840     -7.174038      5.652628
  H      -9.187253     -2.533654      4.368871
  H      -7.487349     -2.962118      4.144302
  H      -9.786207     -0.187828      3.818637
  H      -8.975611      2.135638      3.353691
  H      -5.760737     -1.191241      4.952209
  H      -6.809625     -3.075964      8.432809
  N      -2.559415      4.109936      1.901779
  H      -2.524331      5.045829      2.313692
  H      -3.045096      4.176977      1.003961
  H      -1.595558      3.831066      1.699625
  N      -5.252144      3.524678      2.225001
  N      -6.028034      4.036346      1.574786
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.111868977123
  N      -2.824388      4.152853      4.670025
  Mo     -3.821029      2.761310      3.339443
  N      -4.794481      1.299149      4.440341
  C      -3.945503      0.399339      5.218486
  C      -2.656600      1.097264      5.604771
  N      -2.022609      1.654807      4.392098
  C      -0.958967      2.643502      4.681169
  C      -1.555950      3.888699      5.317463
  C      -1.458113      0.572901      3.535315
  C      -1.734764      0.935832      2.083207
  N      -3.135796      1.276446      1.941898
  H      -0.845098      4.724631      5.204562
  H      -1.690569      3.736974      6.404622
  H      -0.498663      2.897961      3.714074
  H      -0.171101      2.202590      5.321028
  H      -1.422339      0.121083      1.407201
  H      -1.117952      1.806218      1.800174
  H      -1.963619     -0.369707      3.781292
  H      -0.383495      0.442816      3.751771
  H      -4.446279      0.079725      6.145530
  H      -3.721170     -0.527226      4.653464
  H      -2.882808      1.922924      6.291146
  H      -1.972715      0.396944      6.123367
  C     -10.391177      1.282510      7.071764
  C      -9.205185      1.926439      7.762366
  O      -9.217879      3.100382      8.135095
  N      -8.114765      1.096279      7.879271
  C      -6.843748      1.415369      8.376808
  C      -5.889446      0.385154      8.436031
  C      -4.601693      0.643821      8.885494
  C      -4.255847      1.930650      9.282800
  F      -2.967024      2.154242      9.660888
  C      -5.171980      2.988438      9.233611
  C      -4.781922      4.388645      9.593944
  O      -3.949671      4.622445     10.457455
  C      -5.405032      5.515594      8.752649
  C      -5.264556      5.197799      7.283379
  C      -6.394840      4.964586      6.481042
  C      -6.224188      4.424705      5.209429
  N      -5.007927      4.173405      4.722339
  C      -3.896331      4.504610      5.431896
  C      -3.989317      4.996516      6.746488
  C      -6.471395      2.708747      8.780214
  C      -2.373370     -2.196315      9.621924
  C      -2.823832     -2.493028      8.205446
  O      -4.015259     -2.569474      7.891382
  N      -1.794619     -2.629692      7.308660
  C      -1.828402     -2.919200      5.932215
  C      -0.584245     -2.954089      5.280455
  C      -0.505010     -3.259627      3.930616
  C      -1.669171     -3.517242      3.219984
  F      -1.511757     -3.836220      1.905157
  C      -2.933466     -3.476288      3.819692
  C      -4.239587     -3.761061      3.127636
  O      -5.200372     -4.111946      3.796491
  C      -4.401890     -3.532841      1.628923
  C      -4.690824     -2.058232      1.431798
  C      -5.999994     -1.619868      1.200451
  C      -6.224118     -0.242248      1.156126
  N      -5.283936      0.676684      1.357688
  C      -4.014267      0.273078      1.616006
  C      -3.684143     -1.109135      1.607968
  C      -2.988601     -3.181510      5.198193
  C      -4.318480     -5.991702     11.359550
  C      -4.970905     -6.414326     10.052985
  O      -4.930959     -7.568645      9.627534
  N      -5.584451     -5.372117      9.398343
  C      -6.294663     -5.373959      8.190845
  C      -6.422883     -6.504071      7.355950
  C      -7.129771     -6.399367      6.160470
  C      -7.674057     -5.177840      5.785472
  F      -8.373359     -5.132373      4.622823
  C      -7.550104     -4.026602      6.589777
  C      -8.024418     -2.653608      6.235690
  O      -8.215314     -1.819560      7.131054
  C      -8.184368     -2.298276      4.760629
  C      -7.814831     -0.863942      4.478553
  C      -8.746065      0.073061      4.030877
  C      -8.282915      1.359577      3.752967
  N      -7.021568      1.762072      3.891282
  C      -6.105290      0.872253      4.336519
  C      -6.492361     -0.458321      4.643642
  C      -6.877252     -4.165736      7.805472
  H     -10.207128      1.281884      5.985191
  H     -10.544885      0.236994      7.379531
  H     -11.287819      1.871591      7.280504
  H      -8.211090      0.143740      7.506193
  H      -6.155304     -0.620957      8.102324
  H      -3.853024     -0.145040      8.897116
  H      -4.882330      6.439534      9.035195
  H      -6.464731      5.638304      9.019565
  H      -7.401372      5.122044      6.870078
  H      -7.063773      4.125491      4.581221
  H      -3.095224      5.174777      7.347170
  H      -7.217563      3.500444      8.732753
  H      -2.048031     -1.148936      9.709917
  H      -3.227226     -2.339500     10.288621
  H      -1.528640     -2.831626      9.937753
  H      -0.858586     -2.543002      7.696059
  H       0.329299     -2.749674      5.839431
  H       0.453059     -3.310298      3.420473
  H      -3.504133     -3.827272      1.078216
  H      -5.254860     -4.136760      1.296008
  H      -6.820360     -2.325799      1.069609
  H      -7.232658      0.139625      0.966971
  H      -2.665447     -1.443947      1.806173
  H      -3.958241     -3.162761      5.680335
  H      -3.882478     -6.875645     11.837445
  H      -3.521727     -5.251095     11.184756
  H      -5.058345     -5.536250     12.035890
  H      -5.520385     -4.457672      9.848185
  H      -5.975656     -7.448789      7.654103
  H      -7.254071     -7.265804      5.503378
  H      -9.230263     -2.502446      4.472208
  H      -7.556453     -2.972142      4.157192
  H      -9.795260     -0.190533      3.898816
  H      -8.980681      2.120267      3.391198
  H      -5.760072     -1.194646      4.962282
  H      -6.784687     -3.278488      8.434357
  N      -2.585418      4.089198      1.852808
  H      -2.555806      5.032448      2.253794
  H      -3.079346      4.141805      0.957613
  H      -1.622066      3.816081      1.644838
  N      -5.261783      3.481308      2.193217
  N      -6.040241      3.982216      1.539229
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.112985016638
  N      -2.833027      4.168598      4.693608
  Mo     -3.826384      2.787994      3.350023
  N      -4.786189      1.302295      4.438020
  C      -3.926968      0.400234      5.203278
  C      -2.645221      1.106151      5.593928
  N      -2.019539      1.680324      4.380991
  C      -0.958839      2.668031      4.678798
  C      -1.559171      3.902704      5.333143
  C      -1.456755      0.609085      3.512365
  C      -1.737707      0.982330      2.064348
  N      -3.138346      1.322623      1.928787
  H      -0.852979      4.746688      5.230670
  H      -1.687796      3.732421      6.417946
  H      -0.500324      2.935430      3.715706
  H      -0.169736      2.221437      5.312805
  H      -1.428741      0.168818      1.385600
  H      -1.121491      1.854289      1.783991
  H      -1.958981     -0.337226      3.747442
  H      -0.380795      0.477454      3.722945
  H      -4.429007      0.072078      6.128629
  H      -3.696254     -0.522905      4.635730
  H      -2.879141      1.926374      6.286005
  H      -1.953209      0.408337      6.103851
  C     -10.432757      1.246923      7.053997
  C      -9.240684      1.912037      7.707812
  O      -9.258177      3.090765      8.078406
  N      -8.151474      1.079473      7.833556
  C      -6.881059      1.374603      8.341933
  C      -5.947908      0.325213      8.410728
  C      -4.662754      0.556912      8.882804
  C      -4.296154      1.832333      9.289190
  F      -3.008100      2.024155      9.684852
  C      -5.195178      2.906643      9.234565
  C      -4.793912      4.297375      9.614402
  O      -3.977295      4.521806     10.498211
  C      -5.414130      5.441980      8.796721
  C      -5.276727      5.158930      7.321419
  C      -6.406128      4.930821      6.516101
  C      -6.232610      4.408554      5.237540
  N      -5.013621      4.170278      4.746637
  C      -3.905225      4.505034      5.458164
  C      -4.000847      4.976311      6.779142
  C      -6.492001      2.653667      8.760803
  C      -2.204993     -2.385117      9.534924
  C      -2.686975     -2.618029      8.114479
  O      -3.877553     -2.686260      7.816902
  N      -1.663390     -2.712273      7.198445
  C      -1.707719     -2.966972      5.815570
  C      -0.475971     -2.980178      5.132750
  C      -0.425859     -3.250498      3.772195
  C      -1.607862     -3.497724      3.083593
  F      -1.486794     -3.788722      1.758987
  C      -2.859064     -3.479608      3.717714
  C      -4.191015     -3.750204      3.060867
  O      -5.138668     -4.095006      3.757071
  C      -4.391413     -3.486259      1.573192
  C      -4.689460     -2.008881      1.399988
  C      -5.999529     -1.574621      1.166669
  C      -6.223505     -0.196923      1.122021
  N      -5.285691      0.724759      1.330098
  C      -4.015906      0.322414      1.593527
  C      -3.685260     -1.058761      1.577955
  C      -2.883944     -3.216490      5.102042
  C      -4.488758     -5.823421     11.576972
  C      -5.110237     -6.271263     10.266472
  O      -5.098013     -7.442251      9.885291
  N      -5.689733     -5.241581      9.559081
  C      -6.361244     -5.276934      8.325996
  C      -6.460206     -6.429800      7.523937
  C      -7.122371     -6.362973      6.299959
  C      -7.660943     -5.160820      5.865714
  F      -8.315731     -5.151395      4.676159
  C      -7.580283     -3.991819      6.637889
  C      -8.069702     -2.643897      6.226007
  O      -8.349855     -1.810574      7.089256
  C      -8.145706     -2.311614      4.743398
  C      -7.788328     -0.877349      4.456344
  C      -8.722419      0.047035      3.983663
  C      -8.270789      1.344160      3.720075
  N      -7.014851      1.755770      3.877907
  C      -6.092854      0.870076      4.328973
  C      -6.473755     -0.460442      4.641745
  C      -6.939209     -4.086325      7.880352
  H     -10.280574      1.231136      5.966435
  H     -10.564477      0.205697      7.378547
  H     -11.327774      1.829871      7.283195
  H      -8.266015      0.126167      7.471118
  H      -6.227324     -0.674057      8.080693
  H      -3.937642     -0.251795      8.918576
  H      -4.886998      6.356938      9.099596
  H      -6.475822      5.557313      9.066638
  H      -7.412352      5.075402      6.909547
  H      -7.069950      4.108794      4.608198
  H      -3.107908      5.146865      7.382660
  H      -7.223147      3.451576      8.715666
  H      -1.887720     -1.337976      9.660052
  H      -3.031334     -2.578382     10.226517
  H      -1.353962     -3.029313      9.793732
  H      -0.727459     -2.617466      7.581920
  H       0.451482     -2.784622      5.676258
  H       0.522528     -3.283953      3.233092
  H      -3.511034     -3.776423      0.990701
  H      -5.255999     -4.080831      1.253807
  H      -6.817151     -2.283210      1.031918
  H      -7.228477      0.186874      0.921128
  H      -2.666774     -1.388015      1.776607
  H      -3.846248     -3.222920      5.611807
  H      -4.092455     -6.702144     12.095371
  H      -3.670428     -5.109254     11.399837
  H      -5.234447     -5.329000     12.216470
  H      -5.627682     -4.317002      9.980919
  H      -6.019448     -7.361700      7.867437
  H      -7.218997     -7.246655      5.668471
  H      -9.171152     -2.538599      4.403993
  H      -7.474869     -2.984055      4.187770
  H      -9.763210     -0.230921      3.815145
  H      -8.974469      2.102155      3.355190
  H      -5.737386     -1.191042      4.971719
  H      -6.870107     -3.178528      8.484136
  N      -2.597559      4.124851      1.882246
  H      -2.570964      5.058023      2.300466
  H      -3.088894      4.192317      0.987126
  H      -1.632363      3.856874      1.675050
  N      -5.280872      3.519130      2.213883
  N      -6.067287      4.015579      1.566964
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.112605908588
  N      -2.808831      4.140999      4.685676
  Mo     -3.801079      2.764158      3.338290
  N      -4.785621      1.293630      4.423934
  C      -3.941111      0.381894      5.197976
  C      -2.653710      1.075497      5.597815
  N      -2.014856      1.643955      4.389211
  C      -0.948069      2.622910      4.693328
  C      -1.542762      3.866595      5.337703
  C      -1.453600      0.565632      3.528926
  C      -1.719896      0.933339      2.077579
  N      -3.116448      1.284268      1.929302
  H      -0.828547      4.704489      5.237911
  H      -1.682100      3.702034      6.421601
  H      -0.478572      2.882134      3.734090
  H      -0.169520      2.171557      5.335684
  H      -1.412484      0.113805      1.406954
  H      -1.094944      1.798872      1.796794
  H      -1.965972     -0.375255      3.762286
  H      -0.381197      0.425320      3.749210
  H      -4.454514      0.064111      6.121632
  H      -3.717385     -0.547113      4.636688
  H      -2.885549      1.898851      6.287213
  H      -1.971908      0.373026      6.112333
  C     -10.455432      1.205300      7.085425
  C      -9.256914      1.884568      7.713901
  O      -9.272719      3.071962      8.055840
  N      -8.167112      1.055885      7.845301
  C      -6.893646      1.358021      8.338219
  C      -5.957624      0.310916      8.418281
  C      -4.669920      0.551474      8.890653
  C      -4.304617      1.830996      9.279054
  F      -3.017625      2.029026      9.663569
  C      -5.206407      2.901289      9.215302
  C      -4.809216      4.294312      9.588954
  O      -4.002607      4.527707     10.481314
  C      -5.422746      5.435264      8.762240
  C      -5.270871      5.153779      7.287800
  C      -6.393883      4.933030      6.470400
  C      -6.210901      4.409866      5.193710
  N      -4.988703      4.161093      4.716055
  C      -3.885801      4.489895      5.437803
  C      -3.990636      4.965673      6.757080
  C      -6.504683      2.640464      8.743472
  C      -2.425340     -2.240834      9.663971
  C      -2.868366     -2.477777      8.231146
  O      -4.048731     -2.482245      7.891007
  N      -1.816795     -2.657819      7.359397
  C      -1.823378     -2.950828      5.985085
  C      -0.572259     -3.026457      5.343692
  C      -0.490598     -3.338747      3.994095
  C      -1.660095     -3.566175      3.276147
  F      -1.512657     -3.902051      1.966035
  C      -2.928154     -3.489122      3.869731
  C      -4.251111     -3.744339      3.185501
  O      -5.220803     -4.069259      3.865664
  C      -4.409833     -3.519112      1.684908
  C      -4.691822     -2.044397      1.460901
  C      -5.996256     -1.604507      1.203242
  C      -6.209252     -0.226668      1.125291
  N      -5.266260      0.692417      1.322970
  C      -4.000160      0.285620      1.603989
  C      -3.681362     -1.098231      1.622854
  C      -2.985529     -3.184903      5.243339
  C      -4.041685     -5.831824     11.196101
  C      -4.820342     -6.267398      9.968280
  O      -4.890341     -7.440680      9.602700
  N      -5.442690     -5.226547      9.314954
  C      -6.239204     -5.251197      8.157430
  C      -6.440179     -6.402361      7.377815
  C      -7.216806     -6.325059      6.223072
  C      -7.769614     -5.114046      5.833302
  F      -8.538262     -5.091249      4.713849
  C      -7.595127     -3.949186      6.587794
  C      -8.094728     -2.597805      6.212657
  O      -8.305427     -1.767629      7.094667
  C      -8.227003     -2.243596      4.740721
  C      -7.845274     -0.811512      4.463257
  C      -8.764097      0.138506      4.006579
  C      -8.282942      1.424181      3.737132
  N      -7.012471      1.802273      3.879846
  C      -6.104624      0.892016      4.319304
  C      -6.517236     -0.429081      4.635107
  C      -6.836937     -4.051721      7.762873
  H     -10.323052      1.182851      5.992784
  H     -10.569168      0.167713      7.422970
  H     -11.356071      1.783091      7.324942
  H      -8.289522      0.094912      7.506252
  H      -6.234696     -0.695895      8.101931
  H      -3.941110     -0.256113      8.940476
  H      -4.899388      6.350515      9.069066
  H      -6.486378      5.549315      9.022532
  H      -7.402549      5.082421      6.853904
  H      -7.043748      4.113314      4.557291
  H      -3.102395      5.130439      7.368862
  H      -7.239358      3.435871      8.690931
  H      -2.062683     -1.207752      9.779400
  H      -3.282359     -2.380954     10.330277
  H      -1.617104     -2.918168      9.964655
  H      -0.891714     -2.599947      7.777137
  H       0.344819     -2.845196      5.910689
  H       0.471259     -3.419717      3.486163
  H      -3.516414     -3.832788      1.134770
  H      -5.268999     -4.117924      1.358662
  H      -6.819833     -2.308877      1.081797
  H      -7.212049      0.160883      0.910834
  H      -2.667183     -1.429915      1.839200
  H      -3.961608     -3.144211      5.721609
  H      -3.624944     -6.719705     11.680614
  H      -3.221267     -5.153926     10.917929
  H      -4.691055     -5.301294     11.907107
  H      -5.310281     -4.304103      9.715217
  H      -5.985462     -7.341117      7.682845
  H      -7.393364     -7.207184      5.611065
  H      -9.269181     -2.441692      4.442893
  H      -7.597568     -2.920422      4.150362
  H      -9.815429     -0.112785      3.848556
  H      -8.973087      2.201273      3.381907
  H      -5.795262     -1.180109      4.957468
  H      -6.686798     -3.144192      8.347663
  N      -2.545655      4.081888      1.876167
  H      -2.508351      5.014827      2.293958
  H      -3.029742      4.155804      0.977974
  H      -1.582477      3.799359      1.675814
  N      -5.241655      3.507101      2.184737
  N      -6.016255      4.010837      1.528050
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.113187921943
  N      -2.819487      4.130468      4.660764
  Mo     -3.799079      2.714677      3.346198
  N      -4.838912      1.307280      4.461170
  C      -4.030713      0.409405      5.288446
  C      -2.742764      1.097145      5.699937
  N      -2.061208      1.609736      4.491678
  C      -0.987057      2.584772      4.785778
  C      -1.577724      3.863910      5.359498
  C      -1.491914      0.490595      3.690085
  C      -1.713631      0.805775      2.219046
  N      -3.101822      1.167883      2.020343
  H      -0.846285      4.683015      5.243457
  H      -1.751046      3.750424      6.444792
  H      -0.487265      2.796860      3.829614
  H      -0.234065      2.148575      5.466684
  H      -1.398548     -0.040601      1.586676
  H      -1.069963      1.652714      1.923722
  H      -2.025053     -0.433014      3.946864
  H      -0.428677      0.344517      3.946171
  H      -4.570446      0.130745      6.207929
  H      -3.809122     -0.540800      4.763997
  H      -2.980088      1.947600      6.352229
  H      -2.086560      0.405090      6.259984
  C     -10.517226      1.390077      7.073344
  C      -9.325294      2.074221      7.711068
  O      -9.336170      3.268501      8.007985
  N      -8.238417      1.252491      7.884117
  C      -6.972705      1.587990      8.381937
  C      -6.022126      0.558381      8.510967
  C      -4.739837      0.838312      8.978670
  C      -4.396565      2.139792      9.317452
  F      -3.116293      2.375399      9.702396
  C      -5.309740      3.193939      9.201407
  C      -4.924107      4.607786      9.508484
  O      -4.123809      4.885971     10.391092
  C      -5.506895      5.698020      8.596101
  C      -5.324661      5.319440      7.146867
  C      -6.431291      5.073342      6.315881
  C      -6.227202      4.484220      5.071991
  N      -4.999726      4.192557      4.636083
  C      -3.908173      4.532475      5.369563
  C      -4.035985      5.076037      6.660516
  C      -6.602466      2.894619      8.733861
  C      -2.341378     -2.308076      9.896046
  C      -2.814148     -2.551497      8.475736
  O      -4.003165     -2.506619      8.153277
  N      -1.789845     -2.794896      7.590820
  C      -1.834987     -3.090789      6.218371
  C      -0.596952     -3.214034      5.566350
  C      -0.543262     -3.534765      4.219466
  C      -1.726768     -3.718968      3.514334
  F      -1.603600     -4.055974      2.202647
  C      -2.982725     -3.592110      4.116692
  C      -4.311650     -3.805747      3.435987
  O      -5.287855     -4.103450      4.115953
  C      -4.456545     -3.629877      1.927260
  C      -4.710453     -2.159757      1.648468
  C      -6.004713     -1.710437      1.358427
  C      -6.198192     -0.334587      1.222112
  N      -5.246377      0.578564      1.398108
  C      -3.991902      0.166185      1.716955
  C      -3.690572     -1.221213      1.791946
  C      -3.013103     -3.283761      5.490163
  C      -3.443879     -6.080694     10.428280
  C      -4.420237     -6.468151      9.330958
  O      -4.540234     -7.621515      8.925300
  N      -5.125932     -5.401423      8.823952
  C      -6.085355     -5.371570      7.799561
  C      -6.421945     -6.487866      7.014187
  C      -7.349913     -6.348978      5.983812
  C      -7.912132     -5.108819      5.716395
  F      -8.825754     -5.022416      4.716143
  C      -7.602657     -3.977794      6.481967
  C      -8.090740     -2.596420      6.213154
  O      -8.176879     -1.793316      7.143555
  C      -8.332341     -2.178563      4.769828
  C      -7.932334     -0.747120      4.510480
  C      -8.839134      0.221787      4.068178
  C      -8.332607      1.490237      3.771608
  N      -7.053221      1.844942      3.895742
  C      -6.162843      0.924887      4.345647
  C      -6.595943     -0.388017      4.668194
  C      -6.701363     -4.145341      7.539602
  H     -10.364955      1.352842      5.979194
  H     -10.638339      0.357167      7.426905
  H     -11.424709      1.974070      7.285564
  H      -8.347754      0.280252      7.574275
  H      -6.283680     -0.466581      8.225958
  H      -3.993312      0.047757      9.056099
  H      -4.981173      6.627433      8.854383
  H      -6.573428      5.840853      8.824698
  H      -7.446082      5.261950      6.664323
  H      -7.050034      4.173744      4.428808
  H      -3.159670      5.259162      7.284277
  H      -7.347526      3.682929      8.636393
  H      -1.930095     -1.291300      9.988663
  H      -3.199973     -2.389492     10.569209
  H      -1.556830     -3.016097     10.203677
  H      -0.853299     -2.784855      7.990657
  H       0.330760     -3.066079      6.122814
  H       0.406530     -3.651822      3.704796
  H      -3.563761     -3.977170      1.397310
  H      -5.323386     -4.225393      1.615341
  H      -6.835854     -2.407021      1.249137
  H      -7.193469      0.056401      0.975974
  H      -2.683813     -1.560221      2.032515
  H      -3.977999     -3.200431      5.974125
  H      -2.954812     -6.985270     10.801515
  H      -2.676926     -5.391707     10.043961
  H      -3.962450     -5.578479     11.258644
  H      -4.918167     -4.494461      9.227342
  H      -5.952386     -7.447076      7.215621
  H      -7.634635     -7.203792      5.370426
  H      -9.399015     -2.337808      4.545035
  H      -7.770186     -2.849004      4.108617
  H      -9.897345     -0.009425      3.926210
  H      -9.008082      2.273629      3.409043
  H      -5.885887     -1.149143      4.991910
  H      -6.443186     -3.265263      8.125376
  N      -2.483668      3.953225      1.863820
  H      -2.438601      4.903238      2.241324
  H      -2.945116      3.996761      0.952275
  H      -1.521309      3.645476      1.696986
  N      -5.191460      3.432944      2.127420
  N      -5.934780      3.929978      1.429250
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.110462335601
  N      -2.832013      4.106863      4.732411
  Mo     -3.799864      2.727064      3.371521
  N      -4.866729      1.301674      4.437151
  C      -4.080738      0.387639      5.263099
  C      -2.796931      1.059824      5.706354
  N      -2.086921      1.587825      4.519480
  C      -1.011248      2.549036      4.852951
  C      -1.603801      3.817057      5.444672
  C      -1.509951      0.483023      3.703042
  C      -1.706366      0.833968      2.234847
  N      -3.090685      1.206515      2.024365
  H      -0.865169      4.632965      5.359842
  H      -1.796999      3.679910      6.524424
  H      -0.492879      2.779213      3.909723
  H      -0.272567      2.092274      5.537284
  H      -1.386703     -0.000769      1.587006
  H      -1.052654      1.682729      1.968341
  H      -2.051782     -0.443516      3.931566
  H      -0.451023      0.325599      3.972818
  H      -4.637212      0.093988      6.166243
  H      -3.854235     -0.552861      4.724862
  H      -3.040199      1.900720      6.367776
  H      -2.154628      0.353699      6.268612
  C     -10.432919      1.142251      6.890968
  C      -9.275244      1.835586      7.577405
  O      -9.334551      3.008726      7.939683
  N      -8.157700      1.048461      7.729888
  C      -6.913688      1.411466      8.271019
  C      -5.933241      0.408286      8.374873
  C      -4.672929      0.707788      8.871776
  C      -4.380464      2.005751      9.275062
  F      -3.116106      2.266055      9.709909
  C      -5.322392      3.037846      9.181084
  C      -4.973652      4.448594      9.550400
  O      -4.195356      4.701136     10.456922
  C      -5.563748      5.566012      8.674538
  C      -5.363052      5.239904      7.216533
  C      -6.459462      5.023565      6.366667
  C      -6.242624      4.473437      5.107906
  N      -5.011947      4.184467      4.681416
  C      -3.927364      4.498097      5.437166
  C      -4.069051      5.010325      6.738525
  C      -6.594549      2.718782      8.678585
  C      -1.868889     -2.407670      9.775192
  C      -2.426365     -2.677287      8.391958
  O      -3.636980     -2.781625      8.169461
  N      -1.465445     -2.773461      7.416226
  C      -1.596674     -3.015590      6.035515
  C      -0.402228     -3.025896      5.296334
  C      -0.419496     -3.298050      3.937986
  C      -1.631988     -3.538274      3.305470
  F      -1.569792     -3.814664      1.974424
  C      -2.851189     -3.510780      3.991825
  C      -4.202349     -3.771100      3.378866
  O      -5.139716     -4.059591      4.107820
  C      -4.425839     -3.586174      1.882925
  C      -4.693153     -2.116388      1.627882
  C      -5.993550     -1.667049      1.372371
  C      -6.189246     -0.290189      1.245504
  N      -5.234992      0.622513      1.407246
  C      -3.978115      0.208854      1.704142
  C      -3.672405     -1.178463      1.757809
  C      -2.807208     -3.256349      5.378227
  C      -3.745635     -5.859728     10.704856
  C      -4.727441     -6.286825      9.626677
  O      -4.876901     -7.459698      9.292665
  N      -5.399871     -5.231339      9.058315
  C      -6.352321     -5.229311      8.028536
  C      -6.731084     -6.377587      7.302195
  C      -7.642713     -6.259640      6.255483
  C      -8.144668     -5.012222      5.914410
  F      -9.028861     -4.941061      4.886354
  C      -7.793591     -3.850165      6.622390
  C      -8.206245     -2.460479      6.265951
  O      -8.285463     -1.598384      7.147265
  C      -8.411572     -2.128023      4.793178
  C      -7.968450     -0.731905      4.450102
  C      -8.845585      0.223941      3.933622
  C      -8.316164      1.474465      3.607548
  N      -7.044545      1.827354      3.772928
  C      -6.183495      0.918935      4.285219
  C      -6.633297     -0.382303      4.626023
  C      -6.913874     -3.994672      7.698424
  H     -10.267610      1.169354      5.801896
  H     -10.523066      0.085057      7.185245
  H     -11.357683      1.679681      7.123007
  H      -8.215812      0.090822      7.368176
  H      -6.159402     -0.608344      8.043341
  H      -3.905036     -0.059904      8.925419
  H      -5.052860      6.492343      8.974564
  H      -6.635793      5.688346      8.894154
  H      -7.478478      5.205010      6.709472
  H      -7.058315      4.186499      4.445486
  H      -3.200431      5.171700      7.378979
  H      -7.359665      3.488618      8.597591
  H      -1.578691     -1.349376      9.868312
  H      -2.653102     -2.609156     10.512002
  H      -0.977794     -3.020559      9.995004
  H      -0.504239     -2.683700      7.737364
  H       0.548897     -2.837027      5.795534
  H       0.499473     -3.333310      3.357880
  H      -3.560219     -3.926735      1.307452
  H      -5.307840     -4.178789      1.610799
  H      -6.824630     -2.364479      1.272927
  H      -7.185656      0.101075      1.016996
  H      -2.662186     -1.520066      1.979235
  H      -3.741652     -3.254557      5.928389
  H      -3.282059     -6.753234     11.134882
  H      -2.958227     -5.215002     10.285093
  H      -4.254743     -5.293750     11.500324
  H      -5.158189     -4.301789      9.404862
  H      -6.304260     -7.343184      7.558830
  H      -7.955794     -7.137470      5.683282
  H      -9.481849     -2.268552      4.558380
  H      -7.856791     -2.860048      4.182445
  H      -9.898548     -0.001619      3.771362
  H      -8.968964      2.248025      3.194161
  H      -5.942703     -1.134375      5.001605
  H      -6.622497     -3.092195      8.238610
  N      -2.456942      3.991695      1.940226
  H      -2.415501      4.932670      2.339259
  H      -2.903834      4.056865      1.022320
  H      -1.493670      3.685987      1.781131
  N      -5.164661      3.478146      2.152107
  N      -5.893859      3.994542      1.454226
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.113169353225
  N      -2.788460      4.054142      4.719680
  Mo     -3.786458      2.679330      3.374798
  N      -4.842076      1.252041      4.454807
  C      -4.042581      0.334341      5.265048
  C      -2.752515      1.003515      5.692721
  N      -2.059221      1.531538      4.494647
  C      -0.973947      2.486001      4.813721
  C      -1.550966      3.757449      5.414517
  C      -1.500501      0.424522      3.669037
  C      -1.719776      0.775231      2.204509
  N      -3.105654      1.153178      2.014154
  H      -0.809362      4.571061      5.319785
  H      -1.728715      3.620443      6.497086
  H      -0.467283      2.712555      3.864067
  H      -0.228186      2.024643      5.488226
  H      -1.413733     -0.061318      1.552629
  H      -1.066953      1.620489      1.927448
  H      -2.041921     -0.499520      3.904772
  H      -0.437835      0.262732      3.921150
  H      -4.588259      0.036885      6.175487
  H      -3.821529     -0.604982      4.720212
  H      -2.985332      1.844226      6.359874
  H      -2.104295      0.294163      6.243456
  C     -10.590958      1.486361      7.111265
  C      -9.368700      2.126875      7.734505
  O      -9.361781      3.302849      8.109513
  N      -8.290116      1.277321      7.839345
  C      -7.012036      1.554286      8.343833
  C      -6.099929      0.486752      8.436889
  C      -4.812997      0.699857      8.916488
  C      -4.425066      1.974755      9.305616
  F      -3.136507      2.149761      9.705828
  C      -5.300209      3.065309      9.223159
  C      -4.864743      4.454602      9.565841
  O      -4.077102      4.687178     10.472645
  C      -5.433973      5.582470      8.692172
  C      -5.266944      5.234920      7.234025
  C      -6.379541      5.023079      6.402239
  C      -6.189103      4.454934      5.145221
  N      -4.967649      4.147804      4.700405
  C      -3.869435      4.457016      5.438360
  C      -3.985390      4.979462      6.738268
  C      -6.597937      2.832906      8.742170
  C      -2.132114     -2.162465      9.771399
  C      -2.624429     -2.521270      8.382533
  O      -3.811713     -2.740580      8.132839
  N      -1.630032     -2.569315      7.437177
  C      -1.699699     -2.857652      6.060029
  C      -0.484288     -2.817304      5.351406
  C      -0.446992     -3.127643      4.000297
  C      -1.627383     -3.454213      3.342795
  F      -1.510399     -3.767347      2.023903
  C      -2.867956     -3.477468      3.998386
  C      -4.198756     -3.817602      3.369876
  O      -5.140180     -4.104178      4.099376
  C      -4.424574     -3.636272      1.872103
  C      -4.704660     -2.168542      1.611705
  C      -6.004428     -1.723937      1.338759
  C      -6.202025     -0.346537      1.209825
  N      -5.252598      0.569704      1.387694
  C      -3.996757      0.158611      1.698778
  C      -3.688250     -1.226484      1.751188
  C      -2.875553     -3.187347      5.378890
  C      -3.682906     -5.959314     10.660813
  C      -4.633110     -6.387065      9.556624
  O      -4.783281     -7.563712      9.226304
  N      -5.315407     -5.335449      8.990517
  C      -6.248063     -5.341086      7.942396
  C      -6.574410     -6.483937      7.186599
  C      -7.462278     -6.371904      6.118419
  C      -7.999254     -5.135573      5.791146
  F      -8.844721     -5.060887      4.728853
  C      -7.713167     -3.984527      6.536930
  C      -8.170809     -2.607552      6.201450
  O      -8.345098     -1.785695      7.101531
  C      -8.336597     -2.242363      4.735941
  C      -7.920429     -0.825635      4.435344
  C      -8.807452      0.117863      3.913246
  C      -8.298145      1.382892      3.607244
  N      -7.032859      1.756392      3.788988
  C      -6.160308      0.861191      4.311330
  C      -6.595752     -0.448560      4.641242
  C      -6.847986     -4.119463      7.627312
  H     -10.486109      1.508641      6.018232
  H     -10.712354      0.435496      7.409855
  H     -11.474706      2.062965      7.395031
  H      -8.418906      0.326209      7.476165
  H      -6.400208     -0.512989      8.123192
  H      -4.099773     -0.120055      8.968663
  H      -4.890798      6.494986      8.973866
  H      -6.498905      5.735026      8.928407
  H      -7.390395      5.223366      6.758140
  H      -7.018257      4.175333      4.497627
  H      -3.104416      5.137559      7.362561
  H      -7.307572      3.649689      8.669311
  H      -1.939438     -1.080248      9.834939
  H      -2.910174     -2.414116     10.499348
  H      -1.200277     -2.684606     10.029368
  H      -0.691088     -2.394233      7.783054
  H       0.441498     -2.558385      5.870140
  H       0.491321     -3.126530      3.443797
  H      -3.554379     -3.966854      1.298889
  H      -5.297464     -4.241360      1.598034
  H      -6.832614     -2.424615      1.228030
  H      -7.194000      0.043563      0.960960
  H      -2.677788     -1.563387      1.979236
  H      -3.826840     -3.225430      5.906763
  H      -3.228555     -6.853287     11.099647
  H      -2.888649     -5.310905     10.261109
  H      -4.212274     -5.396605     11.444050
  H      -5.093561     -4.404084      9.346702
  H      -6.120343     -7.439871      7.433374
  H      -7.727247     -7.244196      5.518942
  H      -9.392998     -2.415734      4.464827
  H      -7.739415     -2.942631      4.129950
  H      -9.854751     -0.125037      3.738155
  H      -8.962707      2.150080      3.192693
  H      -5.893660     -1.194069      5.010866
  H      -6.600710     -3.219539      8.193929
  N      -2.459413      3.933979      1.925983
  H      -2.409499      4.873851      2.327799
  H      -2.916695      4.004021      1.012787
  H      -1.499828      3.624611      1.755807
  N      -5.169606      3.435120      2.173409
  N      -5.909574      3.949641      1.485925
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.114138172257
  N      -2.801951      4.084801      4.670025
  Mo     -3.796909      2.671529      3.363903
  N      -4.864957      1.289423      4.485144
  C      -4.070864      0.386747      5.320632
  C      -2.777990      1.061445      5.736108
  N      -2.078928      1.554270      4.526895
  C      -0.992560      2.514365      4.822356
  C      -1.568481      3.806208      5.380867
  C      -1.519106      0.423059      3.738477
  C      -1.730296      0.727211      2.263987
  N      -3.114701      1.098501      2.053625
  H      -0.824108      4.615370      5.265554
  H      -1.752213      3.702342      6.465612
  H      -0.480459      2.709816      3.869616
  H      -0.252441      2.071474      5.513954
  H      -1.420454     -0.128661      1.641493
  H      -1.076111      1.563755      1.963859
  H      -2.062250     -0.491838      3.999491
  H      -0.458604      0.267670      4.000286
  H      -4.619974      0.118372      6.238866
  H      -3.855709     -0.569162      4.803314
  H      -3.010289      1.921779      6.379393
  H      -2.135751      0.365588      6.308142
  C     -10.507163      1.421397      7.063036
  C      -9.318840      2.122102      7.688139
  O      -9.344697      3.318924      7.990189
  N      -8.226134      1.304992      7.860211
  C      -6.963703      1.630184      8.368832
  C      -6.031964      0.586546      8.515413
  C      -4.749251      0.847885      8.989544
  C      -4.389130      2.145156      9.323173
  F      -3.107700      2.361754      9.717374
  C      -5.288192      3.211973      9.195584
  C      -4.889414      4.623267      9.497623
  O      -4.103871      4.902832     10.394532
  C      -5.468953      5.715050      8.584515
  C      -5.293734      5.332646      7.136297
  C      -6.402913      5.095362      6.305272
  C      -6.205174      4.495031      5.064899
  N      -4.980595      4.178578      4.635569
  C      -3.886523      4.511042      5.368850
  C      -4.008254      5.070516      6.652553
  C      -6.578855      2.931074      8.715541
  C      -2.428817     -1.990786      9.968583
  C      -2.882421     -2.401038      8.580786
  O      -4.069990     -2.493561      8.267978
  N      -1.843707     -2.627897      7.709017
  C      -1.862442     -3.000586      6.352581
  C      -0.613234     -3.118080      5.714474
  C      -0.538061     -3.495556      4.382132
  C      -1.711505     -3.734437      3.674220
  F      -1.565204     -4.123817      2.379553
  C      -2.978991     -3.610633      4.261683
  C      -4.307788     -3.855708      3.582308
  O      -5.290070     -4.106453      4.275550
  C      -4.464992     -3.706737      2.069956
  C      -4.717509     -2.240751      1.750743
  C      -6.009162     -1.802545      1.432248
  C      -6.203153     -0.431127      1.253293
  N      -5.257040      0.491944      1.418177
  C      -4.006027      0.091981      1.766256
  C      -3.702254     -1.292817      1.875675
  C      -3.028151     -3.256844      5.624440
  C      -3.139567     -6.171001      9.925282
  C      -4.268728     -6.530538      8.976420
  O      -4.512473     -7.689318      8.641210
  N      -4.983240     -5.440745      8.535814
  C      -6.052823     -5.389723      7.627889
  C      -6.510123     -6.501345      6.900813
  C      -7.527040     -6.339115      5.960930
  C      -8.066393     -5.082861      5.729469
  F      -9.046893     -4.959635      4.794923
  C      -7.657531     -3.962467      6.456481
  C      -8.123934     -2.570865      6.212767
  O      -8.179399     -1.777042      7.148245
  C      -8.401893     -2.146626      4.781414
  C      -7.981912     -0.726205      4.507134
  C      -8.869580      0.244373      4.030805
  C      -8.343092      1.503649      3.724038
  N      -7.061654      1.844330      3.866799
  C      -6.191525      0.922633      4.354788
  C      -6.645816     -0.379114      4.684675
  C      -6.658574     -4.146160      7.421731
  H     -10.373143      1.391615      5.970138
  H     -10.609396      0.386404      7.413172
  H     -11.416255      1.990206      7.293021
  H      -8.331789      0.334496      7.547006
  H      -6.309645     -0.433312      8.241993
  H      -4.018631      0.044437      9.079937
  H      -4.938440      6.642120      8.840224
  H      -6.535687      5.860595      8.814620
  H      -7.415247      5.300573      6.651928
  H      -7.031272      4.192596      4.422119
  H      -3.130439      5.246520      7.276096
  H      -7.307109      3.727053      8.605533
  H      -2.111946     -0.936269      9.962215
  H      -3.267955     -2.092144     10.664052
  H      -1.583473     -2.593623     10.323167
  H      -0.912816     -2.524974      8.105193
  H       0.306192     -2.919222      6.271518
  H       0.421990     -3.610918      3.877992
  H      -3.584028     -4.077970      1.535415
  H      -5.342116     -4.300041      1.784194
  H      -6.837380     -2.504806      1.331838
  H      -7.193508     -0.050469      0.977583
  H      -2.696999     -1.619124      2.129805
  H      -4.003921     -3.175165      6.097449
  H      -2.661516     -7.092908     10.269225
  H      -2.391838     -5.544955      9.416944
  H      -3.513737     -5.609274     10.793238
  H      -4.669876     -4.530897      8.861510
  H      -6.054474     -7.474096      7.066349
  H      -7.894326     -7.187706      5.387134
  H      -9.475343     -2.292200      4.581965
  H      -7.864924     -2.829072      4.109331
  H      -9.927930      0.022957      3.874593
  H      -9.003374      2.289333      3.333746
  H      -5.949356     -1.142247      5.030180
  H      -6.314056     -3.269387      7.969623
  N      -2.458269      3.873657      1.883435
  H      -2.403757      4.823759      2.258024
  H      -2.911177      3.920337      0.967275
  H      -1.499274      3.552568      1.725867
  N      -5.174668      3.396268      2.131281
  N      -5.909833      3.892441      1.424414
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.115391545607
  N      -2.793318      4.053337      4.691037
  Mo     -3.773712      2.655098      3.358215
  N      -4.856027      1.263318      4.452908
  C      -4.073238      0.350459      5.285612
  C      -2.783396      1.019803      5.720052
  N      -2.068216      1.525887      4.525820
  C      -0.985679      2.482635      4.847508
  C      -1.569066      3.766759      5.413706
  C      -1.496703      0.405802      3.729711
  C      -1.691758      0.730249      2.256688
  N      -3.075858      1.098963      2.037038
  H      -0.823792      4.576904      5.318190
  H      -1.767284      3.649588      6.494706
  H      -0.459917      2.689528      3.903894
  H      -0.254987      2.031176      5.543900
  H      -1.372286     -0.116426      1.625489
  H      -1.036493      1.572439      1.974902
  H      -2.040927     -0.514080      3.973124
  H      -0.438559      0.249182      4.001492
  H      -4.630332      0.072123      6.195025
  H      -3.854490     -0.599284      4.759172
  H      -3.021490      1.873375      6.368884
  H      -2.146425      0.318362      6.292126
  C     -10.654204      1.410363      7.185975
  C      -9.434045      2.083332      7.778591
  O      -9.426002      3.276573      8.088564
  N      -8.350914      1.247398      7.917743
  C      -7.073129      1.554118      8.403064
  C      -6.155519      0.496318      8.535347
  C      -4.863484      0.737922      8.987574
  C      -4.479861      2.031406      9.317153
  F      -3.190616      2.230003      9.702204
  C      -5.363171      3.113172      9.200507
  C      -4.937236      4.517161      9.505799
  O      -4.144928      4.774170     10.401589
  C      -5.497629      5.627539      8.601201
  C      -5.309420      5.266872      7.149083
  C      -6.410094      5.042189      6.304416
  C      -6.200700      4.457965      5.058527
  N      -4.972310      4.147241      4.636986
  C      -3.884969      4.471306      5.384110
  C      -4.019146      5.014005      6.673393
  C      -6.664074      2.851747      8.740501
  C      -2.117368     -2.038386      9.940106
  C      -2.621268     -2.457356      8.573593
  O      -3.820020     -2.603821      8.320972
  N      -1.621904     -2.639410      7.649036
  C      -1.692573     -2.994880      6.287966
  C      -0.465843     -3.096156      5.606303
  C      -0.433260     -3.458586      4.268413
  C      -1.627255     -3.699408      3.598204
  F      -1.522251     -4.072487      2.294542
  C      -2.874252     -3.587741      4.227016
  C      -4.216305     -3.829507      3.577551
  O      -5.183983     -4.076919      4.287380
  C      -4.394496     -3.704992      2.067086
  C      -4.656056     -2.246530      1.733386
  C      -5.949293     -1.817735      1.411896
  C      -6.150382     -0.448243      1.225921
  N      -5.210201      0.481062      1.388747
  C      -3.959056      0.088709      1.740655
  C      -3.646762     -1.293607      1.853107
  C      -2.880814     -3.247572      5.595222
  C      -3.207827     -5.936010      9.931969
  C      -4.369928     -6.350457      9.046744
  O      -4.608659     -7.525367      8.770131
  N      -5.102696     -5.286261      8.578397
  C      -6.188531     -5.276040      7.689800
  C      -6.656435     -6.413215      7.005957
  C      -7.683046     -6.281533      6.071817
  C      -8.216050     -5.030555      5.799919
  F      -9.200649     -4.935311      4.866126
  C      -7.795619     -3.885266      6.485716
  C      -8.245684     -2.494907      6.195783
  O      -8.316502     -1.674438      7.110027
  C      -8.471769     -2.101863      4.744371
  C      -8.007183     -0.701668      4.446941
  C      -8.861713      0.275686      3.929514
  C      -8.305922      1.521407      3.623983
  N      -7.025140      1.842122      3.795545
  C      -6.183690      0.910606      4.308153
  C      -6.668031     -0.378204      4.647345
  C      -6.795122     -4.039756      7.451189
  H     -10.556192      1.390495      6.089636
  H     -10.765696      0.372052      7.528166
  H     -11.542938      1.992689      7.451427
  H      -8.476671      0.279984      7.603196
  H      -6.455862     -0.518934      8.269784
  H      -4.145084     -0.076435      9.067748
  H      -4.962061      6.546590      8.876938
  H      -6.565682      5.779870      8.821932
  H      -7.426061      5.242793      6.644364
  H      -7.020711      4.163362      4.404123
  H      -3.147405      5.182582      7.307502
  H      -7.382780      3.659466      8.644007
  H      -1.848799     -0.970232      9.930010
  H      -2.916670     -2.183503     10.674080
  H      -1.226762     -2.606506     10.246105
  H      -0.675988     -2.512995      8.001025
  H       0.469831     -2.898407      6.134160
  H       0.509322     -3.561965      3.731771
  H      -3.518534     -4.080222      1.526431
  H      -5.273807     -4.304428      1.801453
  H      -6.773433     -2.524941      1.316267
  H      -7.142197     -0.075097      0.949430
  H      -2.640614     -1.614507      2.112015
  H      -3.840421     -3.178157      6.100077
  H      -2.708163     -6.836212     10.302643
  H      -2.485077     -5.330352      9.364321
  H      -3.554154     -5.333347     10.784502
  H      -4.778890     -4.357694      8.846428
  H      -6.202748     -7.381332      7.200244
  H      -8.060226     -7.150693      5.531924
  H      -9.544511     -2.221079      4.519264
  H      -7.936613     -2.817378      4.101542
  H      -9.918857      0.072108      3.753669
  H      -8.940874      2.312802      3.209533
  H      -5.994280     -1.149095      5.018543
  H      -6.444622     -3.146155      7.968691
  N      -2.421618      3.876516      1.907829
  H      -2.370660      4.820993      2.296743
  H      -2.865843      3.936829      0.988230
  H      -1.461210      3.558521      1.754387
  N      -5.136841      3.390979      2.120821
  N      -5.864273      3.893944      1.411352
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.115571042235
  N      -2.796583      4.023619      4.751295
  Mo     -3.789394      2.640274      3.411945
  N      -4.886918      1.251584      4.496727
  C      -4.116301      0.332636      5.333139
  C      -2.822665      0.989725      5.772904
  N      -2.099347      1.489848      4.580643
  C      -1.006453      2.432765      4.907689
  C      -1.576789      3.721949      5.475207
  C      -1.540460      0.364005      3.782144
  C      -1.728058      0.694872      2.308803
  N      -3.106609      1.083582      2.085812
  H      -0.822679      4.524344      5.383691
  H      -1.778883      3.603654      6.555387
  H      -0.474769      2.635012      3.966428
  H      -0.283956      1.970797      5.605553
  H      -1.418438     -0.154100      1.675710
  H      -1.060687      1.528624      2.031108
  H      -2.097953     -0.549870      4.021226
  H      -0.484970      0.191713      4.055696
  H      -4.680868      0.057708      6.239809
  H      -3.901222     -0.618439      4.807396
  H      -3.054609      1.844778      6.421829
  H      -2.194619      0.280647      6.344962
  C     -10.487151      1.413469      6.813957
  C      -9.317107      2.077352      7.508804
  O      -9.328895      3.268863      7.825354
  N      -8.248565      1.237744      7.718569
  C      -7.003894      1.535739      8.287430
  C      -6.096669      0.474144      8.453023
  C      -4.828975      0.706869      8.971707
  C      -4.459822      1.994702      9.336713
  F      -3.187008      2.187896      9.776545
  C      -5.338512      3.077657      9.200789
  C      -4.929292      4.474605      9.552285
  O      -4.154845      4.713916     10.468153
  C      -5.485202      5.600765      8.667649
  C      -5.300361      5.254313      7.212520
  C      -6.402935      5.044804      6.366957
  C      -6.199240      4.466055      5.117502
  N      -4.974431      4.142163      4.695163
  C      -3.884466      4.451920      5.443923
  C      -4.013171      4.991321      6.735239
  C      -6.613512      2.826838      8.668713
  C      -2.021935     -2.062134      9.900117
  C      -2.547311     -2.480606      8.542435
  O      -3.741673     -2.713739      8.331949
  N      -1.579094     -2.565333      7.574276
  C      -1.682187     -2.895396      6.208309
  C      -0.477078     -2.928816      5.482175
  C      -0.475154     -3.274390      4.139244
  C      -1.679093     -3.568724      3.509882
  F      -1.602767     -3.924032      2.199514
  C      -2.907094     -3.522224      4.183923
  C      -4.258890     -3.815605      3.579572
  O      -5.202249     -4.059140      4.322363
  C      -4.484425     -3.690527      2.077086
  C      -4.739158     -2.230995      1.758339
  C      -6.029506     -1.779286      1.456202
  C      -6.209640     -0.404757      1.285292
  N      -5.251976      0.506727      1.445876
  C      -4.004958      0.089959      1.783277
  C      -3.714495     -1.297180      1.879708
  C      -2.881764     -3.192196      5.554357
  C      -3.194179     -5.887770      9.982344
  C      -4.376598     -6.315407      9.129273
  O      -4.648266     -7.496051      8.915092
  N      -5.099832     -5.256911      8.635400
  C      -6.193702     -5.260895      7.755632
  C      -6.674393     -6.408767      7.098855
  C      -7.706098     -6.289854      6.167288
  C      -8.234272     -5.041474      5.875336
  F      -9.222952     -4.953158      4.943262
  C      -7.805722     -3.887583      6.539200
  C      -8.260530     -2.503348      6.232404
  O      -8.361402     -1.678889      7.140165
  C      -8.488902     -2.131416      4.773581
  C      -8.026054     -0.732856      4.458011
  C      -8.870687      0.221859      3.884940
  C      -8.317759      1.467773      3.574335
  N      -7.047171      1.806352      3.782751
  C      -6.212403      0.894195      4.337940
  C      -6.695731     -0.392050      4.691134
  C      -6.796595     -4.026219      7.498102
  H     -10.307759      1.417519      5.728039
  H     -10.620417      0.368173      7.125685
  H     -11.395226      1.988187      7.023366
  H      -8.353526      0.273771      7.386453
  H      -6.384881     -0.535924      8.157680
  H      -4.118616     -0.110719      9.075385
  H      -4.946427      6.513751      8.957107
  H      -6.553129      5.752112      8.890197
  H      -7.416753      5.253561      6.708450
  H      -7.021424      4.185258      4.461351
  H      -3.139695      5.147896      7.369923
  H      -7.324444      3.637745      8.544642
  H      -1.850089     -0.974500      9.914966
  H      -2.770927     -2.301634     10.661810
  H      -1.072622     -2.557535     10.148404
  H      -0.631008     -2.380094      7.891821
  H       0.466597     -2.695221      5.979793
  H       0.451627     -3.327657      3.568054
  H      -3.624850     -4.065537      1.512553
  H      -5.372681     -4.286302      1.833665
  H      -6.865820     -2.472172      1.362820
  H      -7.197343     -0.011684      1.022143
  H      -2.710761     -1.638804      2.128077
  H      -3.825774     -3.174643      6.093317
  H      -2.713070     -6.780665     10.393055
  H      -2.463459     -5.331266      9.375632
  H      -3.515234     -5.234165     10.807139
  H      -4.751020     -4.321952      8.858608
  H      -6.226855     -7.375826      7.312109
  H      -8.093360     -7.167613      5.648331
  H      -9.562185     -2.255768      4.550902
  H      -7.952376     -2.855118      4.139642
  H      -9.916534      0.000567      3.666322
  H      -8.946040      2.243028      3.121212
  H      -6.024595     -1.150664      5.094937
  H      -6.439520     -3.126030      7.999921
  N      -2.422670      3.852361      1.966062
  H      -2.364266      4.795287      2.357385
  H      -2.863898      3.918948      1.045322
  H      -1.464557      3.527082      1.814493
  N      -5.143325      3.394034      2.174222
  N      -5.863731      3.906516      1.464338
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.115734688139
  N      -2.803911      4.058074      4.695609
  Mo     -3.778822      2.648737      3.370221
  N      -4.871310      1.269037      4.469144
  C      -4.099176      0.364742      5.319115
  C      -2.811714      1.035292      5.756692
  N      -2.086127      1.526717      4.562776
  C      -1.002747      2.482767      4.884130
  C      -1.586509      3.775101      5.431048
  C      -1.513457      0.395521      3.781123
  C      -1.698228      0.705340      2.302500
  N      -3.079474      1.078622      2.069452
  H      -0.837981      4.581857      5.333619
  H      -1.794554      3.670118      6.511606
  H      -0.467187      2.676325      3.943209
  H      -0.280456      2.035878      5.592373
  H      -1.377680     -0.147955      1.680627
  H      -1.037912      1.541793      2.017387
  H      -2.064038     -0.519429      4.030767
  H      -0.457798      0.236397      4.061511
  H      -4.664980      0.096327      6.227161
  H      -3.875591     -0.590279      4.803412
  H      -3.052017      1.895740      6.395421
  H      -2.181894      0.336832      6.339624
  C     -10.517916      1.343721      7.009796
  C      -9.338691      2.052798      7.642444
  O      -9.368695      3.252383      7.929627
  N      -8.247200      1.240119      7.841334
  C      -6.991748      1.580593      8.360346
  C      -6.060828      0.541410      8.535601
  C      -4.785303      0.811919      9.016417
  C      -4.430264      2.116295      9.331596
  F      -3.151532      2.344185      9.734703
  C      -5.330208      3.179137      9.181443
  C      -4.940354      4.591612      9.488463
  O      -4.162640      4.868857     10.391341
  C      -5.520665      5.683020      8.576299
  C      -5.327795      5.306410      7.129011
  C      -6.425649      5.073656      6.283214
  C      -6.212302      4.479909      5.042104
  N      -4.983335      4.160797      4.628123
  C      -3.898671      4.488979      5.377095
  C      -4.036628      5.047112      6.660049
  C      -6.614027      2.890026      8.689470
  C      -2.156421     -1.973320      9.958015
  C      -2.634467     -2.395267      8.584735
  O      -3.826744     -2.594416      8.326516
  N      -1.635555     -2.516239      7.655662
  C      -1.699561     -2.870480      6.293342
  C      -0.472268     -2.940666      5.608381
  C      -0.433753     -3.312629      4.273061
  C      -1.622067     -3.600248      3.610998
  F      -1.507051     -3.987701      2.312778
  C      -2.870713     -3.520403      4.244739
  C      -4.210527     -3.817066      3.614550
  O      -5.168060     -4.047634      4.343708
  C      -4.413967     -3.710327      2.106729
  C      -4.681130     -2.255941      1.772685
  C      -5.975786     -1.818782      1.465754
  C      -6.170840     -0.446964      1.288939
  N      -5.221349      0.474739      1.441127
  C      -3.969071      0.072946      1.779669
  C      -3.665540     -1.310402      1.890491
  C      -2.882168     -3.160529      5.607758
  C      -3.147444     -6.229624      9.733773
  C      -4.407012     -6.562295      8.951172
  O      -4.781961     -7.719053      8.755732
  N      -5.073999     -5.449373      8.501277
  C      -6.207546     -5.371188      7.678694
  C      -6.795192     -6.481049      7.044685
  C      -7.862833     -6.290481      6.167852
  C      -8.323472     -5.008499      5.909209
  F      -9.351874     -4.848394      5.030809
  C      -7.787963     -3.888524      6.553081
  C      -8.180803     -2.479867      6.272663
  O      -8.209505     -1.656195      7.186701
  C      -8.484441     -2.100459      4.829377
  C      -8.014313     -0.710476      4.484420
  C      -8.863448      0.239213      3.910389
  C      -8.310452      1.476624      3.570296
  N      -7.036750      1.815195      3.760053
  C      -6.197510      0.908987      4.319107
  C      -6.679173     -0.371445      4.693664
  C      -6.739299     -4.096118      7.455500
  H     -10.382536      1.334057      5.917810
  H     -10.609266      0.300945      7.343037
  H     -11.432694      1.896914      7.246760
  H      -8.340410      0.262746      7.542051
  H      -6.339024     -0.483142      8.283903
  H      -4.059050      0.010232      9.129558
  H      -5.001290      6.613781      8.842227
  H      -6.590894      5.818553      8.796735
  H      -7.442523      5.279262      6.617445
  H      -7.029728      4.184146      4.386612
  H      -3.166628      5.222309      7.294875
  H      -7.342566      3.684176      8.560376
  H      -1.964484     -0.889354      9.969839
  H      -2.941469     -2.190068     10.688988
  H      -1.227318     -2.481822     10.249588
  H      -0.695272     -2.346228      8.002686
  H       0.459221     -2.713771      6.131655
  H       0.510106     -3.393859      3.734134
  H      -3.543216     -4.080767      1.558346
  H      -5.291467     -4.319275      1.856856
  H      -6.805615     -2.520475      1.376831
  H      -7.164770     -0.066110      1.029643
  H      -2.657946     -1.640905      2.139954
  H      -3.842461     -3.116473      6.115591
  H      -2.719157     -7.157826     10.124871
  H      -2.408180     -5.738722      9.082231
  H      -3.366888     -5.547028     10.567989
  H      -4.638806     -4.542938      8.698824
  H      -6.402904     -7.476937      7.233849
  H      -8.332832     -7.138238      5.668011
  H      -9.570468     -2.201566      4.668226
  H      -8.002260     -2.834787      4.166149
  H      -9.914913      0.020891      3.717669
  H      -8.943281      2.248540      3.116209
  H      -6.005726     -1.125124      5.102853
  H      -6.300730     -3.224675      7.943539
  N      -2.414281      3.855564      1.915083
  H      -2.363927      4.804023      2.296079
  H      -2.853434      3.908831      0.992099
  H      -1.453594      3.535684      1.769551
  N      -5.130777      3.372540      2.114313
  N      -5.850119      3.869061      1.392226
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.114835787605
  N      -2.793588      4.070437      4.724759
  Mo     -3.770681      2.678484      3.383205
  N      -4.853164      1.281458      4.472278
  C      -4.073727      0.371039      5.308636
  C      -2.785146      1.038413      5.744490
  N      -2.068783      1.544666      4.550031
  C      -0.985424      2.498036      4.877727
  C      -1.569920      3.780272      5.448070
  C      -1.500326      0.425372      3.750417
  C      -1.690958      0.754627      2.277636
  N      -3.072331      1.129723      2.051698
  H      -0.824947      4.591961      5.359107
  H      -1.770337      3.656329      6.527951
  H      -0.455299      2.706343      3.937061
  H      -0.258558      2.042403      5.575630
  H      -1.370945     -0.089909      1.643589
  H      -1.032132      1.596213      2.002870
  H      -2.047279     -0.493375      3.989607
  H      -0.443110      0.264094      4.022675
  H      -4.633096      0.095645      6.218167
  H      -3.854271     -0.580054      4.785120
  H      -3.022850      1.892973      6.392720
  H      -2.151618      0.333868      6.317071
  C     -10.590741      1.342298      7.121384
  C      -9.387738      2.029613      7.730648
  O      -9.399973      3.222014      8.050639
  N      -8.300839      1.201776      7.886856
  C      -7.033135      1.514220      8.392663
  C      -6.112904      0.460451      8.539165
  C      -4.828964      0.706722      9.011444
  C      -4.453378      2.001123      9.341677
  F      -3.168625      2.203886      9.740094
  C      -5.340734      3.078959      9.214208
  C      -4.931392      4.483032      9.537213
  O      -4.138621      4.738292     10.434120
  C      -5.502479      5.599203      8.647005
  C      -5.314433      5.257550      7.190357
  C      -6.414252      5.038130      6.342776
  C      -6.202902      4.466215      5.091438
  N      -4.973189      4.161896      4.667339
  C      -3.887688      4.483116      5.417826
  C      -4.023283      5.014121      6.711908
  C      -6.635439      2.811795      8.739645
  C      -2.318126     -2.024293      9.788097
  C      -2.770126     -2.474914      8.415188
  O      -3.959915     -2.600938      8.111172
  N      -1.742401     -2.684696      7.531299
  C      -1.778523     -3.076358      6.179180
  C      -0.538261     -3.250767      5.536203
  C      -0.486182     -3.637018      4.204614
  C      -1.672360     -3.833863      3.505056
  F      -1.550728     -4.236255      2.211989
  C      -2.930137     -3.654604      4.099592
  C      -4.272243     -3.837747      3.430441
  O      -5.258161     -4.048274      4.128780
  C      -4.432776     -3.670008      1.923057
  C      -4.676635     -2.198307      1.633242
  C      -5.962996     -1.748154      1.313469
  C      -6.152433     -0.371471      1.178072
  N      -5.205672      0.544107      1.377919
  C      -3.960709      0.131164      1.729207
  C      -3.661489     -1.256979      1.801045
  C      -2.956926     -3.288035      5.459132
  C      -3.190807     -5.840445     10.131021
  C      -4.350349     -6.260847      9.244172
  O      -4.610825     -7.440229      9.005485
  N      -5.055520     -5.199183      8.730651
  C      -6.109319     -5.207795      7.802893
  C      -6.543140     -6.358344      7.120979
  C      -7.543822     -6.254771      6.154641
  C      -8.089354     -5.016665      5.853384
  F      -9.052406     -4.942324      4.893523
  C      -7.705812     -3.858714      6.535438
  C      -8.201892     -2.487918      6.231285
  O      -8.319001     -1.668420      7.139673
  C      -8.433334     -2.113949      4.774632
  C      -7.979197     -0.714072      4.457043
  C      -8.832468      0.234412      3.886766
  C      -8.290243      1.485645      3.575515
  N      -7.020541      1.830406      3.777073
  C      -6.176300      0.919068      4.321554
  C      -6.651462     -0.365912      4.685650
  C      -6.724866     -3.981353      7.527845
  H     -10.492615      1.354944      6.026518
  H     -10.677043      0.293206      7.434783
  H     -11.492560      1.895733      7.402221
  H      -8.414628      0.233662      7.563424
  H      -6.408196     -0.555784      8.279019
  H      -4.114417     -0.108093      9.110468
  H      -4.973507      6.518600      8.933266
  H      -6.571623      5.739482      8.872276
  H      -7.430749      5.231871      6.684786
  H      -7.022092      4.176105      4.434065
  H      -3.151924      5.179364      7.347230
  H      -7.357352      3.613386      8.637602
  H      -2.061613     -0.953222      9.762140
  H      -3.138126     -2.165404     10.499902
  H      -1.434388     -2.576802     10.134283
  H      -0.808166     -2.552867      7.910299
  H       0.391191     -3.085586      6.086737
  H       0.465401     -3.793477      3.694682
  H      -3.559715     -4.042865      1.376544
  H      -5.318943     -4.249023      1.635604
  H      -6.792068     -2.444875      1.186797
  H      -7.141225      0.018817      0.915166
  H      -2.659947     -1.593761      2.055186
  H      -3.927472     -3.161250      5.934114
  H      -2.729810     -6.736350     10.557878
  H      -2.438928     -5.292098      9.544004
  H      -3.530551     -5.181613     10.943165
  H      -4.713126     -4.265235      8.968286
  H      -6.089161     -7.318982      7.349821
  H      -7.896958     -7.137007      5.621332
  H      -9.506461     -2.238892      4.557511
  H      -7.900335     -2.835086      4.136025
  H      -9.879589      0.009160      3.681784
  H      -8.928127      2.260961      3.134056
  H      -5.975145     -1.118978      5.088417
  H      -6.408580     -3.079368      8.055035
  N      -2.415945      3.907347      1.942336
  H      -2.367153      4.848261      2.339605
  H      -2.856856      3.975367      1.021623
  H      -1.454440      3.592257      1.789941
  N      -5.133844      3.418009      2.144117
  N      -5.860174      3.919787      1.433428
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116053269018
  N      -2.805985      4.028388      4.725406
  Mo     -3.785708      2.625770      3.397531
  N      -4.891716      1.255895      4.497831
  C      -4.126818      0.346689      5.350278
  C      -2.833339      1.007581      5.786017
  N      -2.103234      1.492825      4.592058
  C      -1.014084      2.441654      4.915238
  C      -1.590663      3.737580      5.462112
  C      -1.536328      0.359019      3.812399
  C      -1.711913      0.672196      2.334838
  N      -3.089365      1.051799      2.095267
  H      -0.837287      4.540589      5.366644
  H      -1.800307      3.632052      6.542141
  H      -0.474812      2.631749      3.975867
  H      -0.296714      1.989725      5.625147
  H      -1.392270     -0.182264      1.714274
  H      -1.046006      1.506392      2.054313
  H      -2.092766     -0.552784      4.058328
  H      -0.482676      0.193590      4.095873
  H      -4.693294      0.089750      6.260566
  H      -3.915064     -0.613914      4.840520
  H      -3.067292      1.872084      6.421712
  H      -2.208837      0.306107      6.371772
  C     -10.576021      1.412148      7.014161
  C      -9.380728      2.087954      7.651546
  O      -9.389368      3.280654      7.968342
  N      -8.302738      1.252833      7.827980
  C      -7.042012      1.559810      8.354622
  C      -6.126874      0.503414      8.516703
  C      -4.848280      0.746938      9.006280
  C      -4.474273      2.041470      9.340899
  F      -3.195012      2.242336      9.756516
  C      -5.357096      3.121174      9.198248
  C      -4.949920      4.527176      9.514969
  O      -4.169664      4.790988     10.420142
  C      -5.520017      5.633388      8.611863
  C      -5.328601      5.273111      7.159977
  C      -6.426378      5.048688      6.311160
  C      -6.213721      4.457558      5.068827
  N      -4.984676      4.138458      4.653933
  C      -3.900168      4.461609      5.405294
  C      -4.037510      5.013737      6.690319
  C      -6.645044      2.856639      8.704720
  C      -2.007907     -1.931928      9.914112
  C      -2.531948     -2.394603      8.570948
  O      -3.732856     -2.584445      8.353892
  N      -1.555685     -2.574458      7.624022
  C      -1.655779     -2.981452      6.278570
  C      -0.443673     -3.133924      5.579447
  C      -0.443878     -3.541007      4.253659
  C      -1.655613     -3.778019      3.613825
  F      -1.584987     -4.193899      2.321274
  C      -2.888294     -3.618052      4.261644
  C      -4.249449     -3.839809      3.644385
  O      -5.210280     -4.048443      4.377258
  C      -4.448726     -3.737905      2.134958
  C      -4.697687     -2.280137      1.788495
  C      -5.982748     -1.840996      1.448645
  C      -6.167167     -0.470694      1.251160
  N      -5.220411      0.450502      1.422647
  C      -3.978288      0.048196      1.795106
  C      -3.680459     -1.335999      1.915699
  C      -2.862041     -3.231221      5.616910
  C      -3.115268     -5.903104      9.775485
  C      -4.311074     -6.318948      8.935972
  O      -4.564005     -7.495400      8.676952
  N      -5.057211     -5.254990      8.489735
  C      -6.153934     -5.247908      7.613624
  C      -6.611308     -6.378917      6.914284
  C      -7.655007     -6.249875      5.997754
  C      -8.216035     -5.004700      5.759108
  F      -9.218483     -4.904988      4.843480
  C      -7.805560     -3.866829      6.460463
  C      -8.303887     -2.485715      6.215655
  O      -8.368114     -1.690991      7.151203
  C      -8.560957     -2.058409      4.779350
  C      -8.071397     -0.663804      4.486146
  C      -8.901814      0.312331      3.928531
  C      -8.327600      1.550033      3.622490
  N      -7.047316      1.858545      3.816327
  C      -6.224566      0.922940      4.352471
  C      -6.733524     -0.351143      4.713496
  C      -6.786650     -4.017989      7.407207
  H     -10.456693      1.434082      5.920911
  H     -10.673741      0.360796      7.316735
  H     -11.480735      1.968055      7.282129
  H      -8.415361      0.285559      7.502842
  H      -6.421086     -0.512639      8.252023
  H      -4.135039     -0.069279      9.113505
  H      -4.992619      6.556970      8.887661
  H      -6.589604      5.775405      8.833444
  H      -7.443084      5.252943      6.646393
  H      -7.032430      4.162794      4.412733
  H      -3.167759      5.181314      7.327241
  H      -7.362083      3.661409      8.587277
  H      -1.807985     -0.849046      9.882636
  H      -2.769540     -2.119537     10.678461
  H      -1.074674     -2.440234     10.192775
  H      -0.604455     -2.411720      7.944935
  H       0.506141     -2.939080      6.083377
  H       0.486471     -3.682305      3.702652
  H      -3.584401     -4.129650      1.587184
  H      -5.337280     -4.332382      1.889464
  H      -6.812254     -2.540854      1.344341
  H      -7.150661     -0.089782      0.956601
  H      -2.680326     -1.665114      2.187451
  H      -3.811786     -3.121341      6.134505
  H      -2.622818     -6.801925     10.158692
  H      -2.398845     -5.331876      9.165638
  H      -3.422945     -5.266631     10.617878
  H      -4.719437     -4.324240      8.738251
  H      -6.142078     -7.343340      7.089621
  H      -8.026995     -7.116312      5.451391
  H      -9.643689     -2.145435      4.590449
  H      -8.068483     -2.775614      4.105289
  H      -9.954896      0.115394      3.723813
  H      -8.945950      2.343939      3.186766
  H      -6.076470     -1.123722      5.110457
  H      -6.447795     -3.131462      7.944711
  N      -2.409607      3.823856      1.950109
  H      -2.352602      4.768752      2.336672
  H      -2.845216      3.886113      1.026502
  H      -1.450786      3.496696      1.806177
  N      -5.131573      3.359899      2.137921
  N      -5.846281      3.859450      1.413735
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116309127332
  N      -2.793298      4.015666      4.748697
  Mo     -3.769588      2.622247      3.408222
  N      -4.892440      1.251130      4.489653
  C      -4.141575      0.339483      5.351248
  C      -2.851204      0.994393      5.803826
  N      -2.106433      1.476455      4.618127
  C      -1.013875      2.417432      4.953069
  C      -1.587124      3.716060      5.495922
  C      -1.541142      0.338344      3.841212
  C      -1.701904      0.654965      2.361499
  N      -3.074243      1.048604      2.110615
  H      -0.827755      4.513610      5.408383
  H      -1.807978      3.610997      6.573786
  H      -0.464286      2.604975      4.019007
  H      -0.306558      1.959673      5.669037
  H      -1.384900     -0.200904      1.741559
  H      -1.025879      1.483051      2.087947
  H      -2.108437     -0.569491      4.081459
  H      -0.491397      0.162994      4.134119
  H      -4.720558      0.080340      6.253141
  H      -3.923942     -0.619781      4.840957
  H      -3.087861      1.857964      6.439828
  H      -2.236566      0.288365      6.393841
  C     -10.513705      1.369694      6.891795
  C      -9.349080      2.059157      7.571262
  O      -9.369848      3.258786      7.854621
  N      -8.274006      1.233661      7.800452
  C      -7.028642      1.559512      8.352959
  C      -6.113561      0.510023      8.549860
  C      -4.843392      0.767704      9.051365
  C      -4.479655      2.069233      9.369155
  F      -3.204600      2.284903      9.790731
  C      -5.365911      3.141530      9.204453
  C      -4.966958      4.549932      9.520417
  O      -4.192753      4.815939     10.429151
  C      -5.528787      5.651562      8.609034
  C      -5.326948      5.280909      7.161994
  C      -6.418698      5.065105      6.304325
  C      -6.199679      4.475980      5.062342
  N      -4.970565      4.144943      4.658321
  C      -3.890229      4.456318      5.420153
  C      -4.034407      5.009361      6.704392
  C      -6.643572      2.865330      8.689634
  C      -2.013705     -1.928358      9.891480
  C      -2.535046     -2.390276      8.547716
  O      -3.731239     -2.631035      8.345295
  N      -1.570913     -2.499165      7.580331
  C      -1.674752     -2.881817      6.227635
  C      -0.465584     -2.974266      5.514377
  C      -0.462859     -3.366332      4.184542
  C      -1.669146     -3.650721      3.555308
  F      -1.591536     -4.054577      2.259505
  C      -2.900254     -3.550254      4.217277
  C      -4.254772     -3.828565      3.613327
  O      -5.203910     -4.043873      4.356939
  C      -4.475048     -3.717612      2.108792
  C      -4.723143     -2.258551      1.784001
  C      -6.008112     -1.800079      1.468786
  C      -6.178604     -0.424810      1.292406
  N      -5.216171      0.480638      1.456368
  C      -3.974097      0.057655      1.805054
  C      -3.693659     -1.330407      1.913216
  C      -2.876580     -3.171497      5.575162
  C      -3.078886     -6.023023      9.726267
  C      -4.331591     -6.405867      8.954898
  O      -4.664129     -7.575853      8.768263
  N      -5.040422     -5.320999      8.500770
  C      -6.174626     -5.287827      7.674820
  C      -6.716932     -6.417287      7.035047
  C      -7.785914     -6.265204      6.151813
  C      -8.290087     -5.000398      5.890558
  F      -9.319872     -4.876713      5.008006
  C      -7.798756     -3.862509      6.539295
  C      -8.238961     -2.467125      6.261284
  O      -8.297049     -1.648997      7.179423
  C      -8.541518     -2.084898      4.818257
  C      -8.053796     -0.700116      4.473078
  C      -8.884087      0.250030      3.871964
  C      -8.314456      1.480047      3.531277
  N      -7.041407      1.809743      3.739994
  C      -6.219619      0.902451      4.321836
  C      -6.720249     -0.368979      4.704728
  C      -6.753358     -4.034003      7.452237
  H     -10.348424      1.383800      5.803002
  H     -10.618673      0.320324      7.200027
  H     -11.432776      1.922636      7.114868
  H      -8.369774      0.259677      7.492615
  H      -6.399543     -0.512062      8.293905
  H      -4.127651     -0.042042      9.178201
  H      -5.002711      6.576024      8.884828
  H      -6.599472      5.796674      8.820701
  H      -7.436500      5.280369      6.629623
  H      -7.013788      4.194096      4.396982
  H      -3.168686      5.171657      7.348260
  H      -7.361781      3.667209      8.545556
  H      -1.878711     -0.835644      9.882787
  H      -2.750471     -2.176259     10.662019
  H      -1.046148     -2.385450     10.142949
  H      -0.622416     -2.299713      7.888331
  H       0.480152     -2.748862      6.011443
  H       0.466306     -3.464323      3.624292
  H      -3.614482     -4.096697      1.549570
  H      -5.362888     -4.314395      1.865985
  H      -6.847525     -2.488161      1.367540
  H      -7.161810     -0.026850      1.018510
  H      -2.694106     -1.678327      2.172549
  H      -3.823809     -3.110647      6.103558
  H      -2.625619     -6.929828     10.138419
  H      -2.354914     -5.530911      9.058699
  H      -3.312317     -5.325284     10.544291
  H      -4.635935     -4.399790      8.687253
  H      -6.289570     -7.398296      7.225452
  H      -8.221616     -7.129334      5.648421
  H      -9.630418     -2.170266      4.662773
  H      -8.072310     -2.824292      4.151411
  H      -9.932970      0.037560      3.658193
  H      -8.932073      2.252451      3.058921
  H      -6.062208     -1.121202      5.140108
  H      -6.348771     -3.149397      7.944879
  N      -2.372960      3.816527      1.972996
  H      -2.315365      4.761979      2.359286
  H      -2.799913      3.880002      1.045223
  H      -1.414256      3.485736      1.837547
  N      -5.097540      3.366657      2.138124
  N      -5.800393      3.874243      1.407372
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116826366395
  N      -2.794979      4.009025      4.760724
  Mo     -3.769395      2.616610      3.418305
  N      -4.892542      1.245966      4.499246
  C      -4.144024      0.334480      5.363055
  C      -2.852152      0.986964      5.814225
  N      -2.107682      1.469577      4.628212
  C      -1.015171      2.410204      4.963627
  C      -1.588395      3.708832      5.507453
  C      -1.542052      0.332754      3.850376
  C      -1.698478      0.652443      2.371312
  N      -3.069636      1.046495      2.117178
  H      -0.829059      4.506828      5.420314
  H      -1.808679      3.602718      6.585369
  H      -0.465616      2.598134      4.029799
  H      -0.307978      1.951917      5.679531
  H      -1.379250     -0.201949      1.750544
  H      -1.022025      1.481598      2.101876
  H      -2.110191     -0.574652      4.087277
  H      -0.493264      0.156080      4.145308
  H      -4.723638      0.080724      6.266306
  H      -3.929797     -0.627259      4.856263
  H      -3.087171      1.850989      6.450168
  H      -2.239455      0.278894      6.404237
  C     -10.567584      1.406335      6.956603
  C      -9.385044      2.084448      7.615369
  O      -9.398243      3.279661      7.921544
  N      -8.312156      1.249095      7.819333
  C      -7.058538      1.560361      8.360885
  C      -6.148741      0.503785      8.546355
  C      -4.875808      0.749983      9.048741
  C      -4.502306      2.046520      9.373865
  F      -3.225841      2.249766      9.796555
  C      -5.381381      3.125869      9.214724
  C      -4.974576      4.531274      9.532734
  O      -4.197109      4.793129     10.440655
  C      -5.532418      5.636489      8.622900
  C      -5.330638      5.268650      7.174748
  C      -6.422371      5.052074      6.316574
  C      -6.202561      4.463041      5.074592
  N      -4.972578      4.135940      4.669395
  C      -3.892795      4.447910      5.431821
  C      -4.037687      4.998305      6.717133
  C      -6.663063      2.860295      8.704595
  C      -2.060969     -1.912517      9.837696
  C      -2.573965     -2.370851      8.489277
  O      -3.776433     -2.535246      8.256271
  N      -1.592965     -2.558628      7.551058
  C      -1.686175     -2.971903      6.207050
  C      -0.469985     -3.143363      5.519830
  C      -0.463263     -3.561341      4.197486
  C      -1.671532     -3.795124      3.550669
  F      -1.592006     -4.231446      2.265490
  C      -2.907942     -3.619809      4.188444
  C      -4.267300     -3.846405      3.571548
  O      -5.228025     -4.038630      4.307654
  C      -4.474880     -3.724548      2.065600
  C      -4.714254     -2.260759      1.748234
  C      -5.996498     -1.800025      1.426112
  C      -6.166879     -0.423609      1.261276
  N      -5.207122      0.481536      1.442818
  C      -3.967549      0.057053      1.799314
  C      -3.686261     -1.332098      1.894566
  C      -2.889029     -3.215214      5.538445
  C      -3.036195     -5.877653      9.771337
  C      -4.258307     -6.291364      8.967674
  O      -4.543049     -7.469177      8.750757
  N      -4.995537     -5.224953      8.514327
  C      -6.113010     -5.221248      7.664395
  C      -6.597150     -6.360303      6.996863
  C      -7.655668     -6.237459      6.096358
  C      -8.206619     -4.990535      5.844666
  F      -9.225192     -4.894964      4.945584
  C      -7.772127     -3.844143      6.517403
  C      -8.262769     -2.464075      6.250603
  O      -8.351820     -1.657920      7.175797
  C      -8.559597     -2.070834      4.809934
  C      -8.064795     -0.685333      4.478016
  C      -8.889563      0.273008      3.883004
  C      -8.314626      1.503756      3.552951
  N      -7.039435      1.824104      3.762375
  C      -6.222002      0.906638      4.335391
  C      -6.730287     -0.363082      4.713590
  C      -6.737170     -3.988011      7.448202
  H     -10.435706      1.447643      5.864968
  H     -10.659606      0.349640      7.241576
  H     -11.480769      1.950221      7.221115
  H      -8.419775      0.279832      7.498208
  H      -6.442337     -0.514740      8.288224
  H      -4.165802     -0.065462      9.173013
  H      -5.003725      6.558856      8.900181
  H      -6.602830      5.784059      8.835021
  H      -7.440517      5.264314      6.642512
  H      -7.016814      4.179413      4.409254
  H      -3.172056      5.160612      7.361091
  H      -7.377110      3.666005      8.569882
  H      -1.875766     -0.827278      9.814811
  H      -2.824505     -2.113608     10.595872
  H      -1.122471     -2.409383     10.118090
  H      -0.643212     -2.402793      7.878749
  H       0.477232     -2.955245      6.030110
  H       0.469996     -3.718529      3.656408
  H      -3.615319     -4.109222      1.508022
  H      -5.366839     -4.311739      1.815018
  H      -6.834905     -2.487590      1.312780
  H      -7.149306     -0.024444      0.987061
  H      -2.688908     -1.679946      2.158110
  H      -3.841970     -3.095241      6.047847
  H      -2.565062     -6.774162     10.185892
  H      -2.312758     -5.357734      9.124688
  H      -3.309603     -5.195309     10.589529
  H      -4.629348     -4.293132      8.725735
  H      -6.134874     -7.326435      7.181963
  H      -8.047020     -7.109978      5.572594
  H      -9.648352     -2.148254      4.653172
  H      -8.093259     -2.805384      4.136316
  H      -9.940354      0.069195      3.672855
  H      -8.929359      2.284443      3.089477
  H      -6.076190     -1.122545      5.141579
  H      -6.377296     -3.096037      7.962458
  N      -2.372241      3.814124      1.985004
  H      -2.313167      4.758128      2.374270
  H      -2.800381      3.880940      1.058015
  H      -1.414109      3.482532      1.847469
  N      -5.097868      3.363418      2.147525
  N      -5.799337      3.871294      1.416019
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116455666867
  N      -2.782270      3.961429      4.759796
  Mo     -3.756039      2.564113      3.422943
  N      -4.904776      1.218739      4.508015
  C      -4.174616      0.307327      5.387674
  C      -2.878789      0.949602      5.843172
  N      -2.117507      1.413981      4.660313
  C      -1.019796      2.347748      4.998241
  C      -1.586010      3.657603      5.522041
  C      -1.552611      0.266783      3.898365
  C      -1.689615      0.576256      2.415730
  N      -3.055704      0.974919      2.144208
  H      -0.817971      4.447494      5.434597
  H      -1.818487      3.564661      6.598500
  H      -0.457655      2.520495      4.069011
  H      -0.325423      1.889839      5.726729
  H      -1.368280     -0.285077      1.805697
  H      -1.005476      1.399643      2.147285
  H      -2.129815     -0.634298      4.135560
  H      -0.508531      0.084600      4.206106
  H      -4.763843      0.072094      6.289446
  H      -3.969571     -0.663388      4.894825
  H      -3.110073      1.822623      6.468045
  H      -2.279420      0.241080      6.446456
  C     -10.614799      1.453899      6.996172
  C      -9.426424      2.131143      7.644433
  O      -9.420038      3.335654      7.910366
  N      -8.369854      1.284783      7.884345
  C      -7.114494      1.590838      8.425082
  C      -6.225115      0.524208      8.647570
  C      -4.948884      0.762509      9.143922
  C      -4.552900      2.062105      9.430509
  F      -3.275113      2.254696      9.855578
  C      -5.412195      3.152377      9.234464
  C      -4.985111      4.560858      9.514431
  O      -4.213273      4.837758     10.422595
  C      -5.535492      5.651938      8.581976
  C      -5.327239      5.263295      7.140239
  C      -6.414401      5.044139      6.276982
  C      -6.189278      4.442278      5.042247
  N      -4.958261      4.104555      4.648436
  C      -3.882164      4.416254      5.416087
  C      -4.032584      4.980190      6.694513
  C      -6.696837      2.893394      8.728758
  C      -2.032625     -1.770021      9.882684
  C      -2.547315     -2.300625      8.562290
  O      -3.743738     -2.538050      8.361390
  N      -1.574780     -2.477390      7.612693
  C      -1.673895     -2.932326      6.282495
  C      -0.462384     -3.097951      5.585466
  C      -0.463227     -3.545062      4.272688
  C      -1.675020     -3.809303      3.643786
  F      -1.605440     -4.261520      2.363792
  C      -2.906528     -3.639317      4.290960
  C      -4.267863     -3.879481      3.683462
  O      -5.226055     -4.066515      4.424573
  C      -4.475150     -3.793078      2.174671
  C      -4.706371     -2.334716      1.822523
  C      -5.984428     -1.877894      1.481010
  C      -6.148962     -0.505231      1.283139
  N      -5.189303      0.402343      1.455917
  C      -3.954541     -0.016962      1.834216
  C      -3.676775     -1.405142      1.954967
  C      -2.879751     -3.210996      5.633144
  C      -2.853897     -5.857592      9.390931
  C      -4.129468     -6.267337      8.673112
  O      -4.423113     -7.443633      8.463235
  N      -4.897536     -5.199658      8.277155
  C      -6.066266     -5.194084      7.498662
  C      -6.588216     -6.329915      6.855029
  C      -7.702225     -6.204894      6.024338
  C      -8.271106     -4.958490      5.814922
  F      -9.344820     -4.860458      4.982935
  C      -7.798892     -3.815547      6.466764
  C      -8.310145     -2.436065      6.242374
  O      -8.321994     -1.634323      7.174727
  C      -8.642006     -2.013706      4.818512
  C      -8.116937     -0.640424      4.487527
  C      -8.918607      0.333331      3.884551
  C      -8.314751      1.549478      3.550662
  N      -7.033172      1.840476      3.761944
  C      -6.239160      0.906516      4.341480
  C      -6.776896     -0.348736      4.725116
  C      -6.706836     -3.961729      7.330111
  H     -10.482657      1.476893      5.904129
  H     -10.716575      0.402780      7.298221
  H     -11.522999      2.010727      7.251521
  H      -8.492264      0.308036      7.593349
  H      -6.537922     -0.495863      8.421352
  H      -4.255362     -0.063055      9.294709
  H      -5.005926      6.577705      8.846658
  H      -6.606857      5.805586      8.786732
  H      -7.433458      5.265418      6.593836
  H      -7.001017      4.156120      4.374004
  H      -3.170636      5.143301      7.342960
  H      -7.395850      3.706492      8.566729
  H      -1.918677     -0.675966      9.822146
  H      -2.763229     -1.995207     10.666908
  H      -1.057937     -2.198409     10.153385
  H      -0.626447     -2.274856      7.919263
  H       0.487160     -2.881898      6.080765
  H       0.466489     -3.697323      3.723666
  H      -3.618351     -4.197036      1.624567
  H      -5.371823     -4.379458      1.939522
  H      -6.823665     -2.565731      1.375936
  H      -7.127553     -0.110402      0.990141
  H      -2.683314     -1.749240      2.233644
  H      -3.829740     -3.089869      6.148210
  H      -2.360782     -6.754752      9.777091
  H      -2.173440     -5.346085      8.693335
  H      -3.066433     -5.169572     10.222144
  H      -4.519537     -4.268598      8.467455
  H      -6.113037     -7.295825      7.004786
  H      -8.123915     -7.075460      5.522196
  H      -9.737102     -2.053205      4.699272
  H      -8.223071     -2.752705      4.118759
  H      -9.972112      0.150931      3.667814
  H      -8.909205      2.340896      3.079208
  H      -6.141774     -1.120766      5.158564
  H      -6.317140     -3.072003      7.826930
  N      -2.334101      3.733681      1.993450
  H      -2.267497      4.678969      2.377011
  H      -2.753334      3.799400      1.062600
  H      -1.378639      3.390078      1.866156
  N      -5.064531      3.311925      2.132124
  N      -5.752423      3.819545      1.387714
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116992138414
  N      -2.795288      3.984500      4.771224
  Mo     -3.765556      2.589322      3.429341
  N      -4.901173      1.227086      4.511663
  C      -4.159849      0.317685      5.383691
  C      -2.866194      0.966776      5.835132
  N      -2.113442      1.442430      4.651461
  C      -1.020670      2.381511      4.991861
  C      -1.594164      3.683739      5.527199
  C      -1.544611      0.303510      3.879368
  C      -1.689946      0.623030      2.399138
  N      -3.059817      1.014829      2.135127
  H      -0.832299      4.479755      5.442757
  H      -1.821870      3.581894      6.603940
  H      -0.462948      2.564171      4.061795
  H      -0.320253      1.923622      5.715084
  H      -1.364516     -0.230940      1.780706
  H      -1.012442      1.453152      2.135520
  H      -2.115082     -0.602855      4.113161
  H      -0.497890      0.126285      4.181503
  H      -4.742470      0.074304      6.288013
  H      -3.950392     -0.649513      4.884560
  H      -3.099962      1.834874      6.466291
  H      -2.258624      0.259589      6.431472
  C     -10.565698      1.426717      6.931219
  C      -9.389414      2.108470      7.597927
  O      -9.399086      3.310120      7.879661
  N      -8.325957      1.269643      7.834213
  C      -7.079419      1.580022      8.390505
  C      -6.181650      0.518667      8.605287
  C      -4.912173      0.760525      9.117171
  C      -4.531120      2.059279      9.425195
  F      -3.257838      2.257733      9.859992
  C      -5.399240      3.143956      9.238034
  C      -4.986597      4.551596      9.536348
  O      -4.213551      4.824778     10.445055
  C      -5.542859      5.645976      8.611775
  C      -5.337691      5.263143      7.167603
  C      -6.426934      5.041716      6.307147
  C      -6.203903      4.444863      5.069264
  N      -4.972682      4.115022      4.669087
  C      -3.895372      4.428997      5.434660
  C      -4.043771      4.986386      6.716495
  C      -6.677086      2.881444      8.717343
  C      -2.041235     -1.792124      9.809792
  C      -2.545995     -2.312144      8.481557
  O      -3.742303     -2.542069      8.268903
  N      -1.567184     -2.488138      7.539182
  C      -1.657564     -2.940656      6.207374
  C      -0.440985     -3.116509      5.521866
  C      -0.433376     -3.559507      4.207704
  C      -1.641756     -3.813105      3.566905
  F      -1.564934     -4.266823      2.288165
  C      -2.877544     -3.635599      4.203524
  C      -4.235538     -3.869784      3.585772
  O      -5.196057     -4.070457      4.319589
  C      -4.437071     -3.762206      2.077771
  C      -4.683844     -2.300683      1.752671
  C      -5.964768     -1.849102      1.413397
  C      -6.140662     -0.473684      1.242695
  N      -5.188958      0.438011      1.436685
  C      -3.951599      0.021882      1.811710
  C      -3.662672     -1.365301      1.908966
  C      -2.859569     -3.207907      5.546070
  C      -2.963052     -5.910796      9.583462
  C      -4.229603     -6.309489      8.845127
  O      -4.535636     -7.484552      8.639589
  N      -4.975160     -5.234047      8.427901
  C      -6.122913     -5.218435      7.620795
  C      -6.639905     -6.352265      6.969870
  C      -7.728626     -6.219922      6.108768
  C      -8.277171     -4.968108      5.877499
  F      -9.326935     -4.863181      5.016771
  C      -7.810295     -3.825984      6.535245
  C      -8.305735     -2.444092      6.288723
  O      -8.354392     -1.640460      7.218518
  C      -8.621591     -2.034514      4.857917
  C      -8.101381     -0.661159      4.511562
  C      -8.910266      0.299731      3.897503
  C      -8.317087      1.518162      3.554301
  N      -7.038230      1.823313      3.763847
  C      -6.234353      0.901362      4.349808
  C      -6.762474     -0.355430      4.744995
  C      -6.743644     -3.978909      7.427962
  H     -10.427025      1.468249      5.840651
  H     -10.657461      0.369972      7.215805
  H     -11.481780      1.968516      7.189789
  H      -8.434387      0.294270      7.531938
  H      -6.482771     -0.500948      8.362658
  H      -4.213151     -0.061205      9.262260
  H      -5.015578      6.571901      8.879352
  H      -6.614124      5.794996      8.819592
  H      -7.445935      5.257966      6.627978
  H      -7.016654      4.158867      4.402490
  H      -3.180240      5.151173      7.362598
  H      -7.381718      3.690686      8.560190
  H      -1.926422     -0.697669      9.759730
  H      -2.777909     -2.024374     10.586195
  H      -1.068412     -2.222683     10.083576
  H      -0.620311     -2.290257      7.853217
  H       0.505970     -2.910291      6.026805
  H       0.500300     -3.719278      3.667894
  H      -3.572352     -4.144618      1.525034
  H      -5.324564     -4.356347      1.827266
  H      -6.797704     -2.542324      1.291089
  H      -7.121002     -0.081032      0.951817
  H      -2.666697     -1.707035      2.184293
  H      -3.813226     -3.081133      6.052572
  H      -2.494863     -6.810983      9.993510
  H      -2.258542     -5.422683      8.892485
  H      -3.179985     -5.204898     10.398068
  H      -4.590262     -4.305898      8.624258
  H      -6.180268     -7.322716      7.137989
  H      -8.146123     -7.089043      5.600740
  H      -9.715513     -2.080814      4.730148
  H      -8.195422     -2.778930      4.169664
  H      -9.962478      0.106400      3.682314
  H      -8.919009      2.300790      3.076717
  H      -6.120331     -1.118435      5.184766
  H      -6.359125     -3.090585      7.931727
  N      -2.357285      3.779799      2.005693
  H      -2.297098      4.722410      2.398724
  H      -2.779208      3.851602      1.076239
  H      -1.399647      3.444796      1.873350
  N      -5.083597      3.333961      2.147208
  N      -5.778148      3.839007      1.407532
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.116866632349
  N      -2.789489      3.982122      4.786539
  Mo     -3.764463      2.597674      3.437056
  N      -4.911860      1.236903      4.507184
  C      -4.181362      0.327361      5.388532
  C      -2.885723      0.969593      5.843979
  N      -2.126081      1.437533      4.662526
  C      -1.026429      2.367288      5.005251
  C      -1.591053      3.672228      5.542275
  C      -1.565786      0.293601      3.891979
  C      -1.701231      0.616383      2.411545
  N      -3.065695      1.023088      2.142185
  H      -0.823702      4.462931      5.459612
  H      -1.820348      3.569926      6.618672
  H      -0.466554      2.547407      4.076073
  H      -0.330686      1.902884      5.728357
  H      -1.382245     -0.239984      1.793681
  H      -1.013900      1.439540      2.151484
  H      -2.147715     -0.606848      4.122414
  H      -0.522641      0.104493      4.198987
  H      -4.770751      0.090996      6.290640
  H      -3.973821     -0.642806      4.894839
  H      -3.116361      1.840662      6.471315
  H      -2.285515      0.259511      6.443817
  C     -10.584933      1.431410      6.907327
  C      -9.400852      2.093336      7.579607
  O      -9.403782      3.287738      7.888295
  N      -8.337433      1.247426      7.787601
  C      -7.085063      1.545725      8.338912
  C      -6.186228      0.480238      8.526364
  C      -4.916741      0.711782      9.043422
  C      -4.535850      2.003482      9.380942
  F      -3.264784      2.192144      9.826655
  C      -5.402309      3.092514      9.215381
  C      -4.986573      4.493389      9.543496
  O      -4.204516      4.742629     10.450942
  C      -5.533510      5.610044      8.639935
  C      -5.328240      5.253679      7.189280
  C      -6.416926      5.050217      6.323820
  C      -6.194957      4.464757      5.080483
  N      -4.965624      4.128305      4.680993
  C      -3.888045      4.429164      5.450847
  C      -4.035110      4.978122      6.736300
  C      -6.681327      2.840531      8.691740
  C      -1.971478     -1.808846      9.823212
  C      -2.514369     -2.304278      8.500597
  O      -3.723758     -2.462405      8.297298
  N      -1.554527     -2.528038      7.548960
  C      -1.674840     -2.980202      6.218964
  C      -0.470530     -3.207836      5.527534
  C      -0.487216     -3.657576      4.215943
  C      -1.707298     -3.868974      3.583926
  F      -1.653519     -4.341646      2.310694
  C      -2.931879     -3.641627      4.226786
  C      -4.300794     -3.847043      3.623678
  O      -5.256685     -4.023252      4.368951
  C      -4.518231     -3.733813      2.118031
  C      -4.744196     -2.268659      1.794138
  C      -6.021902     -1.795377      1.472047
  C      -6.175689     -0.418189      1.295340
  N      -5.205070      0.476324      1.467634
  C      -3.969649      0.040311      1.823482
  C      -3.704185     -1.351344      1.928812
  C      -2.890372     -3.203333      5.565849
  C      -2.929967     -5.788041      9.637118
  C      -4.166529     -6.217862      8.864443
  O      -4.434516     -7.399342      8.646065
  N      -4.935019     -5.161631      8.440830
  C      -6.069521     -5.170881      7.614160
  C      -6.546790     -6.312772      6.946306
  C      -7.623348     -6.201503      6.066121
  C      -8.198433     -4.961861      5.833858
  F      -9.235183     -4.876064      4.954520
  C      -7.770360     -3.812934      6.507033
  C      -8.288745     -2.440748      6.254093
  O      -8.394050     -1.644321      7.186384
  C      -8.617456     -2.045888      4.820957
  C      -8.099162     -0.672714      4.466612
  C      -8.901984      0.274755      3.825187
  C      -8.310156      1.492526      3.477642
  N      -7.038497      1.810800      3.710666
  C      -6.240837      0.903378      4.325812
  C      -6.767282     -0.353782      4.722965
  C      -6.717487     -3.946171      7.419126
  H     -10.463686      1.517679      5.816902
  H     -10.667791      0.363754      7.151097
  H     -11.499581      1.958473      7.200481
  H      -8.450053      0.280373      7.462396
  H      -6.488189     -0.534708      8.262496
  H      -4.217561     -0.112592      9.172536
  H      -5.000257      6.526944      8.926679
  H      -6.603645      5.763063      8.848916
  H      -7.435488      5.266114      6.646059
  H      -7.007889      4.189558      4.410019
  H      -3.171584      5.131746      7.385155
  H      -7.387662      3.652694      8.554850
  H      -1.820129     -0.719103      9.775756
  H      -2.704987     -2.017356     10.608779
  H      -1.010288     -2.272873     10.082027
  H      -0.597076     -2.374884      7.854913
  H       0.486030     -3.037432      6.026116
  H       0.436243     -3.858274      3.672820
  H      -3.667486     -4.130855      1.555336
  H      -5.418297     -4.312781      1.877890
  H      -6.868397     -2.473784      1.364499
  H      -7.151769     -0.008966      1.013776
  H      -2.711087     -1.709657      2.194246
  H      -3.835259     -3.040415      6.077563
  H      -2.452063     -6.675765     10.062777
  H      -2.218077     -5.286465      8.963314
  H      -3.185318     -5.085168     10.443760
  H      -4.580616     -4.224900      8.652749
  H      -6.065435     -7.272355      7.115607
  H      -8.009884     -7.076897      5.543280
  H      -9.713206     -2.094117      4.699804
  H      -8.192216     -2.792638      4.133941
  H      -9.948808      0.072302      3.593887
  H      -8.907572      2.264458      2.978596
  H      -6.128999     -1.104352      5.187888
  H      -6.362165     -3.052555      7.934006
  N      -2.345329      3.785840      2.016857
  H      -2.281474      4.728024      2.409588
  H      -2.765629      3.859245      1.086809
  H      -1.388911      3.446651      1.885693
  N      -5.073820      3.356786      2.154182
  N      -5.760478      3.871239      1.413263
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117231141559
  N      -2.788923      3.957818      4.792413
  Mo     -3.757225      2.566717      3.445449
  N      -4.911463      1.213576      4.518485
  C      -4.186419      0.304480      5.404486
  C      -2.891659      0.945746      5.863906
  N      -2.126015      1.410850      4.685039
  C      -1.028144      2.342039      5.030230
  C      -1.594907      3.650681      5.556719
  C      -1.561190      0.264532      3.921482
  C      -1.686109      0.583702      2.439473
  N      -3.049109      0.987908      2.159995
  H      -0.826351      4.440311      5.474118
  H      -1.830310      3.554487      6.632323
  H      -0.462151      2.516975      4.103808
  H      -0.337309      1.880778      5.760081
  H      -1.361465     -0.273667      1.825834
  H      -0.998092      1.407335      2.182626
  H      -2.145103     -0.634944      4.150125
  H      -0.520201      0.075748      4.236053
  H      -4.779102      0.073640      6.305584
  H      -3.980427     -0.668320      4.915275
  H      -3.123828      1.818156      6.489208
  H      -2.295520      0.235596      6.467921
  C     -10.600001      1.462338      6.903539
  C      -9.419851      2.129168      7.577738
  O      -9.413223      3.332269      7.851284
  N      -8.370978      1.276804      7.828432
  C      -7.123445      1.575097      8.390699
  C      -6.239712      0.504862      8.618230
  C      -4.972122      0.735734      9.140128
  C      -4.578593      2.031832      9.444341
  F      -3.307777      2.218079      9.891917
  C      -5.432072      3.125486      9.243755
  C      -5.007026      4.530102      9.541682
  O      -4.230168      4.795768     10.449083
  C      -5.550249      5.630380      8.616160
  C      -5.338898      5.250256      7.172434
  C      -6.424033      5.036414      6.305028
  C      -6.196508      4.439580      5.068249
  N      -4.965023      4.102826      4.675417
  C      -3.890852      4.409683      5.447833
  C      -4.043782      4.967994      6.728637
  C      -6.708764      2.873767      8.714297
  C      -1.971587     -1.741076      9.779723
  C      -2.501474     -2.271643      8.465652
  O      -3.706571     -2.461733      8.264414
  N      -1.536235     -2.489960      7.518137
  C      -1.648129     -2.965182      6.195640
  C      -0.440725     -3.191705      5.509058
  C      -0.451700     -3.659644      4.203640
  C      -1.669341     -3.889971      3.572981
  F      -1.611152     -4.376991      2.305489
  C      -2.896372     -3.664958      4.211678
  C      -4.262697     -3.885720      3.608467
  O      -5.219868     -4.053037      4.354149
  C      -4.478905     -3.774337      2.102799
  C      -4.709771     -2.309612      1.781361
  C      -5.986739     -1.842023      1.449536
  C      -6.145789     -0.465091      1.276387
  N      -5.181721      0.434171      1.463068
  C      -3.948288      0.003255      1.832676
  C      -3.676250     -1.387451      1.931871
  C      -2.860620     -3.208586      5.544489
  C      -2.876896     -5.794458      9.512451
  C      -4.134914     -6.218081      8.771881
  O      -4.408096     -7.397778      8.550474
  N      -4.913410     -5.158638      8.374913
  C      -6.067195     -5.162644      7.575087
  C      -6.560475     -6.300854      6.912961
  C      -7.657607     -6.185125      6.059294
  C      -8.237606     -4.944399      5.846434
  F      -9.296347     -4.855036      4.994120
  C      -7.793364     -3.798820      6.514612
  C      -8.319571     -2.425970      6.282876
  O      -8.400013     -1.635557      7.222580
  C      -8.665446     -2.012897      4.859364
  C      -8.127040     -0.647391      4.506526
  C      -8.922713      0.316270      3.880345
  C      -8.316001      1.526106      3.531025
  N      -7.036192      1.821535      3.747532
  C      -6.245263      0.897457      4.346684
  C      -6.787296     -0.351888      4.747874
  C      -6.719440     -3.936916      7.401465
  H     -10.465934      1.529344      5.813411
  H     -10.692126      0.399585      7.164559
  H     -11.514687      1.999785      7.176931
  H      -8.491200      0.301898      7.529556
  H      -6.551048     -0.513023      8.379162
  H      -4.284364     -0.093340      9.297403
  H      -5.018237      6.552226      8.888934
  H      -6.621324      5.786855      8.818386
  H      -7.443930      5.256224      6.620327
  H      -7.006669      4.158575      4.396378
  H      -3.183113      5.127961      7.379693
  H      -7.404387      3.689477      8.548954
  H      -1.861996     -0.646880      9.718313
  H      -2.693233     -1.967392     10.571589
  H      -0.992797     -2.165956     10.039550
  H      -0.582158     -2.312954      7.821875
  H       0.513705     -3.006045      6.006592
  H       0.474276     -3.859541      3.664176
  H      -3.625636     -4.167246      1.540587
  H      -5.376638     -4.356396      1.861230
  H      -6.828716     -2.524443      1.331894
  H      -7.121996     -0.060203      0.989137
  H      -2.684001     -1.741988      2.205162
  H      -3.807848     -3.046219      6.052520
  H      -2.395596     -6.684008      9.930371
  H      -2.178050     -5.302293      8.818406
  H      -3.106317     -5.085605     10.321453
  H      -4.553308     -4.223699      8.584711
  H      -6.075816     -7.261435      7.066497
  H      -8.057051     -7.057990      5.542309
  H      -9.763727     -2.035540      4.759767
  H      -8.270240     -2.761532      4.156865
  H      -9.976041      0.132767      3.664052
  H      -8.907511      2.310736      3.044781
  H      -6.155430     -1.115218      5.201233
  H      -6.352245     -3.046177      7.913378
  N      -2.330051      3.747945      2.028281
  H      -2.264860      4.690206      2.420447
  H      -2.746842      3.821719      1.096725
  H      -1.374173      3.405777      1.900850
  N      -5.059097      3.320692      2.151522
  N      -5.740290      3.831452      1.403175
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117042583342
  N      -2.791074      3.956650      4.788270
  Mo     -3.759142      2.560933      3.446262
  N      -4.918115      1.211820      4.524910
  C      -4.192275      0.305502      5.413480
  C      -2.896055      0.947751      5.869527
  N      -2.128876      1.408683      4.689951
  C      -1.031191      2.340824      5.035247
  C      -1.598561      3.651718      5.556391
  C      -1.562227      0.261081      3.929248
  C      -1.686206      0.578713      2.446364
  N      -3.050935      0.976968      2.165269
  H      -0.829948      4.440972      5.472765
  H      -1.835970      3.559876      6.631874
  H      -0.462429      2.512080      4.109754
  H      -0.342134      1.881598      5.768649
  H      -1.356986     -0.277622      1.833277
  H      -1.001107      1.404871      2.190731
  H      -2.145594     -0.638226      4.158751
  H      -0.521280      0.074213      4.245414
  H      -4.782831      0.078583      6.317140
  H      -3.988587     -0.669705      4.926564
  H      -3.127702      1.822416      6.492608
  H      -2.298704      0.241046      6.476465
  C     -10.579693      1.423634      6.971538
  C      -9.396073      2.105009      7.626740
  O      -9.409021      3.304822      7.916407
  N      -8.325512      1.270399      7.842348
  C      -7.074574      1.584711      8.386104
  C      -6.167348      0.527849      8.584270
  C      -4.894396      0.773111      9.087824
  C      -4.519520      2.071804      9.402880
  F      -3.243182      2.274866      9.824109
  C      -5.395540      3.152537      9.230871
  C      -4.988867      4.560765      9.530809
  O      -4.204905      4.836098     10.429883
  C      -5.548589      5.652019      8.604723
  C      -5.339480      5.264316      7.162191
  C      -6.425451      5.043907      6.296911
  C      -6.198877      4.441097      5.062369
  N      -4.967499      4.101962      4.670080
  C      -3.893129      4.412286      5.441403
  C      -4.044924      4.978391      6.719142
  C      -6.676671      2.885943      8.718542
  C      -2.051841     -1.650996      9.810041
  C      -2.549073     -2.231764      8.505005
  O      -3.742844     -2.489148      8.305651
  N      -1.570560     -2.431224      7.567904
  C      -1.660487     -2.927795      6.252004
  C      -0.443163     -3.144914      5.581038
  C      -0.434926     -3.623534      4.279739
  C      -1.643929     -3.871991      3.637057
  F      -1.569763     -4.361190      2.372077
  C      -2.879429     -3.655966      4.260228
  C      -4.236455     -3.886598      3.639190
  O      -5.199194     -4.078670      4.371607
  C      -4.432067     -3.795569      2.128884
  C      -4.679583     -2.336517      1.793857
  C      -5.959133     -1.885360      1.447930
  C      -6.131946     -0.510363      1.267762
  N      -5.179003      0.400372      1.460487
  C      -3.943278     -0.015507      1.843463
  C      -3.656896     -1.402332      1.949251
  C      -2.862810     -3.192767      5.590527
  C      -2.846086     -5.868841      9.334952
  C      -4.145048     -6.272267      8.658901
  O      -4.450388     -7.449177      8.460099
  N      -4.918782     -5.200255      8.286468
  C      -6.097364     -5.189614      7.526624
  C      -6.631392     -6.326098      6.895350
  C      -7.752851     -6.200667      6.077455
  C      -8.317048     -4.951832      5.867985
  F      -9.404284     -4.854269      5.054500
  C      -7.832511     -3.806748      6.507688
  C      -8.355204     -2.431185      6.285787
  O      -8.391841     -1.636016      7.223816
  C      -8.695718     -2.002005      4.867868
  C      -8.143840     -0.640331      4.514170
  C      -8.931596      0.320006      3.871598
  C      -8.318261      1.523586      3.514842
  N      -7.038688      1.817281      3.738203
  C      -6.253547      0.897250      4.353236
  C      -6.803802     -0.346910      4.762425
  C      -6.732573     -3.953358      7.359286
  H     -10.486304      1.528906      5.879810
  H     -10.631907      0.351337      7.201723
  H     -11.500274      1.924416      7.293313
  H      -8.431392      0.294541      7.538724
  H      -6.465142     -0.492632      8.338174
  H      -4.189630     -0.046769      9.218954
  H      -5.023407      6.579612      8.869582
  H      -6.620035      5.799524      8.811036
  H      -7.445332      5.265325      6.611355
  H      -7.009651      4.157754      4.392049
  H      -3.184030      5.141348      7.369322
  H      -7.387924      3.692375      8.572664
  H      -2.007905     -0.553192      9.732052
  H      -2.759606     -1.907678     10.605281
  H      -1.048935     -2.012507     10.075298
  H      -0.623950     -2.217354      7.872923
  H       0.504032     -2.943405      6.087673
  H       0.499010     -3.816023      3.752598
  H      -3.563991     -4.178425      1.582159
  H      -5.316554     -4.394709      1.878876
  H      -6.793265     -2.577916      1.327636
  H      -7.110876     -0.117080      0.970744
  H      -2.662303     -1.746028      2.229944
  H      -3.816939     -3.035435      6.085699
  H      -2.378332     -6.761640      9.761776
  H      -2.160272     -5.424473      8.597206
  H      -3.016463     -5.125476     10.126623
  H      -4.532845     -4.270646      8.473340
  H      -6.159430     -7.293742      7.044965
  H      -8.184768     -7.072789      5.587246
  H      -9.793792     -2.007043      4.777581
  H      -8.320195     -2.751435      4.158312
  H      -9.984742      0.137806      3.650288
  H      -8.904014      2.305441      3.015646
  H      -6.176626     -1.109829      5.224195
  H      -6.335366     -3.063543      7.849509
  N      -2.329117      3.737926      2.033891
  H      -2.264086      4.679736      2.429893
  H      -2.742543      3.815592      1.100930
  H      -1.373519      3.394450      1.908780
  N      -5.057159      3.309298      2.146569
  N      -5.735650      3.815700      1.393022
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117417307804
  N      -2.789565      3.951299      4.799107
  Mo     -3.757688      2.560446      3.452257
  N      -4.919366      1.209626      4.525114
  C      -4.197612      0.303429      5.416286
  C      -2.902260      0.944331      5.874951
  N      -2.132238      1.403436      4.696555
  C      -1.032557      2.332096      5.043607
  C      -1.597493      3.642932      5.566414
  C      -1.568570      0.254713      3.935997
  C      -1.686224      0.575681      2.453546
  N      -3.048285      0.979897      2.168815
  H      -0.827200      4.430897      5.484224
  H      -1.835288      3.549130      6.641680
  H      -0.462625      2.503643      4.118914
  H      -0.345613      1.869874      5.776840
  H      -1.358621     -0.280992      1.840125
  H      -0.996850      1.399578      2.201502
  H      -2.157080     -0.642388      4.161763
  H      -0.529525      0.062045      4.255167
  H      -4.791110      0.078637      6.318300
  H      -3.993879     -0.672480      4.931924
  H      -3.134014      1.819844      6.496334
  H      -2.307692      0.236533      6.483534
  C     -10.602457      1.480086      6.885618
  C      -9.420927      2.140881      7.563473
  O      -9.412352      3.343298      7.840530
  N      -8.375505      1.284802      7.816036
  C      -7.129698      1.577049      8.385306
  C      -6.251273      0.502284      8.612591
  C      -4.983725      0.724943      9.136929
  C      -4.585475      2.018791      9.445452
  F      -3.314046      2.197888      9.895054
  C      -5.433511      3.117391      9.245553
  C      -5.001922      4.519887      9.542516
  O      -4.225065      4.783585     10.450561
  C      -5.548982      5.623185      8.622424
  C      -5.338975      5.246942      7.177494
  C      -6.424021      5.034634      6.309618
  C      -6.196776      4.438497      5.072275
  N      -4.965547      4.099347      4.679791
  C      -3.891632      4.404678      5.453270
  C      -4.044124      4.963802      6.733601
  C      -6.710108      2.872996      8.712763
  C      -1.967648     -1.653014      9.773248
  C      -2.493988     -2.231617      8.478685
  O      -3.695737     -2.458659      8.293725
  N      -1.530516     -2.458947      7.531393
  C      -1.643599     -2.964681      6.220018
  C      -0.437038     -3.215750      5.540688
  C      -0.449650     -3.702428      4.242188
  C      -1.668519     -3.926494      3.610618
  F      -1.614933     -4.427640      2.348894
  C      -2.893925     -3.678895      4.242742
  C      -4.259588     -3.886453      3.633265
  O      -5.219232     -4.061328      4.373051
  C      -4.464713     -3.784827      2.125330
  C      -4.700487     -2.322245      1.796954
  C      -5.977119     -1.860154      1.456443
  C      -6.138403     -0.483995      1.276330
  N      -5.177473      0.418500      1.464935
  C      -3.944838     -0.007473      1.843456
  C      -3.669570     -1.397002      1.948223
  C      -2.856993     -3.205878      5.569491
  C      -2.813716     -5.799248      9.376768
  C      -4.099553     -6.218654      8.684587
  O      -4.381679     -7.397976      8.470819
  N      -4.888101     -5.156572      8.314997
  C      -6.061773     -5.157146      7.545825
  C      -6.579168     -6.297023      6.905074
  C      -7.696277     -6.180610      6.078956
  C      -8.273390     -4.937683      5.871845
  F      -9.354256     -4.848301      5.048176
  C      -7.805885     -3.789922      6.520523
  C      -8.340145     -2.418517      6.299039
  O      -8.399551     -1.627277      7.239753
  C      -8.697769     -1.996872      4.882246
  C      -8.142110     -0.640615      4.517070
  C      -8.927921      0.315866      3.867012
  C      -8.313246      1.517302      3.504086
  N      -7.034787      1.811676      3.728472
  C      -6.252739      0.894879      4.350138
  C      -6.802924     -0.347144      4.764523
  C      -6.710139     -3.927941      7.379926
  H     -10.486970      1.586659      5.796909
  H     -10.677380      0.407904      7.111467
  H     -11.519376      1.995696      7.190997
  H      -8.497349      0.309722      7.518364
  H      -6.567625     -0.513127      8.371092
  H      -4.301476     -0.109199      9.291506
  H      -5.017009      6.544517      8.896938
  H      -6.620186      5.777874      8.826315
  H      -7.443982      5.254920      6.624735
  H      -7.007070      4.159494      4.399755
  H      -3.183734      5.121937      7.385439
  H      -7.400784      3.692439      8.546484
  H      -1.916611     -0.555652      9.691552
  H      -2.662607     -1.901609     10.582701
  H      -0.963635     -2.022994     10.021798
  H      -0.577023     -2.262569      7.825214
  H       0.518197     -3.033677      6.038622
  H       0.475705     -3.920623      3.708620
  H      -3.605731     -4.175393      1.569717
  H      -5.358352     -4.371855      1.879930
  H      -6.816745     -2.545616      1.337777
  H      -7.113188     -0.082363      0.979906
  H      -2.677844     -1.749024      2.226702
  H      -3.804025     -3.024591      6.071662
  H      -2.340118     -6.685630      9.810285
  H      -2.124937     -5.348062      8.645917
  H      -3.002277     -5.057298     10.166034
  H      -4.518290     -4.222797      8.515150
  H      -6.096949     -7.259650      7.053091
  H      -8.114435     -7.055163      5.580071
  H      -9.798116     -1.993424      4.805690
  H      -8.334856     -2.752318      4.169882
  H      -9.979798      0.132568      3.643634
  H      -8.897041      2.296069      2.999242
  H      -6.177110     -1.105418      5.234171
  H      -6.325574     -3.035624      7.877170
  N      -2.324829      3.738688      2.042394
  H      -2.258309      4.678767      2.440028
  H      -2.738245      3.818685      1.109782
  H      -1.369699      3.394180      1.916428
  N      -5.053049      3.315761      2.153830
  N      -5.728609      3.825686      1.400049
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117412001512
  N      -2.789836      3.937511      4.797983
  Mo     -3.752972      2.539888      3.454937
  N      -4.924709      1.199201      4.527658
  C      -4.212551      0.296293      5.430378
  C      -2.917139      0.935593      5.893014
  N      -2.139767      1.386429      4.717090
  C      -1.039284      2.314287      5.063404
  C      -1.602439      3.631297      5.573021
  C      -1.575012      0.231027      3.967435
  C      -1.679393      0.544290      2.482531
  N      -3.037816      0.951800      2.186020
  H      -0.829209      4.415845      5.487748
  H      -1.845463      3.547150      6.647868
  H      -0.464308      2.477306      4.140499
  H      -0.357885      1.855338      5.803324
  H      -1.349893     -0.316210      1.876297
  H      -0.985775      1.364770      2.231205
  H      -2.170632     -0.661643      4.192940
  H      -0.539987      0.034560      4.296724
  H      -4.812378      0.081341      6.330804
  H      -4.009904     -0.684013      4.954823
  H      -3.149506      1.814654      6.508573
  H      -2.328654      0.228823      6.507808
  C     -10.603524      1.454292      6.921254
  C      -9.423811      2.125729      7.592040
  O      -9.416073      3.332600      7.847500
  N      -8.376095      1.276564      7.855063
  C      -7.128275      1.583570      8.412261
  C      -6.241870      0.517992      8.650755
  C      -4.974194      0.757108      9.169746
  C      -4.583317      2.057503      9.458672
  F      -3.312882      2.251563      9.903321
  C      -5.438924      3.147181      9.247041
  C      -5.017668      4.555464      9.531665
  O      -4.227853      4.829929     10.425274
  C      -5.563695      5.645936      8.596104
  C      -5.347841      5.253383      7.156185
  C      -6.429735      5.034954      6.285790
  C      -6.197797      4.430397      5.053683
  N      -4.965482      4.089051      4.667699
  C      -3.894371      4.397836      5.443518
  C      -4.051398      4.966047      6.719605
  C      -6.715964      2.886507      8.721400
  C      -1.964505     -1.639830      9.772511
  C      -2.493873     -2.218537      8.479160
  O      -3.699766     -2.415077      8.287458
  N      -1.531048     -2.463537      7.535800
  C      -1.645809     -2.974705      6.226760
  C      -0.439315     -3.241013      5.553824
  C      -0.451022     -3.738376      4.259519
  C      -1.668945     -3.959981      3.626348
  F      -1.613741     -4.479216      2.372013
  C      -2.894776     -3.699616      4.252858
  C      -4.260485     -3.919154      3.647552
  O      -5.219523     -4.073647      4.392991
  C      -4.474395     -3.808440      2.141194
  C      -4.705787     -2.343682      1.820379
  C      -5.981758     -1.874151      1.487214
  C      -6.136800     -0.497445      1.307655
  N      -5.169793      0.399275      1.489681
  C      -3.937755     -0.033199      1.862466
  C      -3.669760     -1.424224      1.969378
  C      -2.859021     -3.212512      5.574620
  C      -2.781729     -5.760370      9.309918
  C      -4.055887     -6.188172      8.600025
  O      -4.311122     -7.366541      8.351842
  N      -4.867049     -5.133892      8.258799
  C      -6.040585     -5.136422      7.488753
  C      -6.539248     -6.268999      6.821214
  C      -7.657544     -6.151061      5.995821
  C      -8.253647     -4.912684      5.816351
  F      -9.334750     -4.819930      4.992468
  C      -7.803532     -3.773356      6.491093
  C      -8.353345     -2.405429      6.293284
  O      -8.436710     -1.634056      7.249034
  C      -8.738105     -1.970989      4.886979
  C      -8.166897     -0.619084      4.524241
  C      -8.944340      0.346461      3.877780
  C      -8.318299      1.541157      3.513238
  N      -7.035629      1.821517      3.733457
  C      -6.261296      0.896363      4.352765
  C      -6.824033     -0.339725      4.770071
  C      -6.708113     -3.914427      7.350378
  H     -10.501474      1.576602      5.831910
  H     -10.661112      0.379025      7.135503
  H     -11.525633      1.953898      7.241066
  H      -8.496401      0.296828      7.572461
  H      -6.551948     -0.503693      8.424098
  H      -4.285641     -0.070122      9.335447
  H      -5.034353      6.571485      8.861128
  H      -6.635066      5.801962      8.795116
  H      -7.450744      5.257837      6.595036
  H      -7.005645      4.147365      4.379830
  H      -3.193182      5.129253      7.373098
  H      -7.414575      3.698723      8.548700
  H      -1.927178     -0.542071      9.694354
  H      -2.653096     -1.896839     10.584184
  H      -0.955461     -1.997826     10.015552
  H      -0.576087     -2.279096      7.832174
  H       0.515217     -3.063148      6.053649
  H       0.474115     -3.969239      3.731897
  H      -3.619597     -4.198231      1.579793
  H      -5.370387     -4.392211      1.897102
  H      -6.825315     -2.554763      1.371085
  H      -7.111251     -0.090440      1.016438
  H      -2.678767     -1.782545      2.244164
  H      -3.805752     -3.023270      6.072833
  H      -2.301803     -6.644808      9.740344
  H      -2.091146     -5.296676      8.588411
  H      -2.985591     -5.026885     10.103598
  H      -4.517803     -4.199564      8.488276
  H      -6.041319     -7.226706      6.947618
  H      -8.061427     -7.019830      5.475327
  H      -9.839717     -1.947434      4.834515
  H      -8.402222     -2.723962      4.159680
  H      -9.999833      0.175747      3.660925
  H      -8.895281      2.326213      3.010419
  H      -6.205170     -1.103423      5.240540
  H      -6.336298     -3.028254      7.866135
  N      -2.310029      3.708681      2.042140
  H      -2.240529      4.650613      2.434734
  H      -2.721556      3.785137      1.108414
  H      -1.355905      3.359674      1.919485
  N      -5.038705      3.292349      2.144307
  N      -5.704930      3.801513      1.381334
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117651454018
  N      -2.784799      3.923245      4.815123
  Mo     -3.747627      2.529907      3.467527
  N      -4.927276      1.190052      4.536193
  C      -4.219869      0.286717      5.441782
  C      -2.923793      0.922692      5.906700
  N      -2.141514      1.371008      4.732834
  C      -1.039184      2.294994      5.083888
  C      -1.600243      3.612988      5.593268
  C      -1.577826      0.214999      3.983386
  C      -1.674850      0.532587      2.498683
  N      -3.031739      0.942217      2.197650
  H      -0.824791      4.395710      5.511129
  H      -1.846461      3.528308      6.667333
  H      -0.460255      2.457146      4.163288
  H      -0.361909      1.832996      5.825961
  H      -1.343608     -0.326699      1.891350
  H      -0.979211      1.353026      2.253105
  H      -2.177937     -0.675758      4.203813
  H      -0.544950      0.013880      4.316958
  H      -4.821988      0.075177      6.341545
  H      -4.019696     -0.695066      4.967978
  H      -3.155379      1.802892      6.521152
  H      -2.338356      0.215151      6.523739
  C     -10.639425      1.507974      6.889134
  C      -9.453948      2.162238      7.566780
  O      -9.436734      3.366816      7.833702
  N      -8.415859      1.300628      7.827808
  C      -7.168407      1.589805      8.394861
  C      -6.295528      0.512422      8.630273
  C      -5.028499      0.732229      9.158542
  C      -4.624563      2.025951      9.459490
  F      -3.354316      2.201609      9.912650
  C      -5.465988      3.127440      9.249802
  C      -5.029385      4.529296      9.541226
  O      -4.239351      4.792117     10.438318
  C      -5.563578      5.629515      8.610112
  C      -5.345501      5.241785      7.169109
  C      -6.425467      5.029223      6.294817
  C      -6.192024      4.425900      5.062200
  N      -4.959646      4.080566      4.679103
  C      -3.889988      4.384607      5.458829
  C      -4.048841      4.950614      6.735615
  C      -6.742993      2.885447      8.715490
  C      -1.941803     -1.564047      9.739214
  C      -2.470982     -2.177685      8.462239
  O      -3.675501     -2.393662      8.282438
  N      -1.510255     -2.436625      7.520336
  C      -1.628415     -2.973596      6.221898
  C      -0.424296     -3.262061      5.553773
  C      -0.440357     -3.778022      4.266750
  C      -1.660544     -3.995791      3.635762
  F      -1.611817     -4.530373      2.387880
  C      -2.883537     -3.714935      4.258297
  C      -4.250500     -3.924830      3.652139
  O      -5.210550     -4.077258      4.396237
  C      -4.460663     -3.818348      2.145131
  C      -4.695013     -2.354247      1.823697
  C      -5.971190     -1.886902      1.488492
  C      -6.127775     -0.510030      1.310031
  N      -5.162316      0.387966      1.495494
  C      -3.930534     -0.042894      1.871744
  C      -3.660483     -1.433479      1.976342
  C      -2.843687     -3.210869      5.573318
  C      -2.715301     -5.743004      9.201122
  C      -4.015092     -6.170901      8.540691
  O      -4.280077     -7.350165      8.305811
  N      -4.834610     -5.116140      8.220907
  C      -6.028257     -5.120262      7.483392
  C      -6.550191     -6.258548      6.844074
  C      -7.688056     -6.145160      6.046128
  C      -8.281757     -4.905928      5.865469
  F      -9.384806     -4.819046      5.070849
  C      -7.809455     -3.760392      6.514350
  C      -8.365132     -2.394436      6.318989
  O      -8.424365     -1.615945      7.270806
  C      -8.760627     -1.959284      4.916656
  C      -8.175563     -0.617033      4.538476
  C      -8.946658      0.344255      3.877458
  C      -8.314510      1.532161      3.501993
  N      -7.031945      1.810349      3.725194
  C      -6.263432      0.889022      4.357500
  C      -6.832084     -0.341425      4.784333
  C      -6.692957     -3.896201      7.346980
  H     -10.551806      1.667379      5.803702
  H     -10.691821      0.426085      7.068305
  H     -11.558822      1.993704      7.236536
  H      -8.544539      0.323615      7.539316
  H      -6.616280     -0.503577      8.394621
  H      -4.352003     -0.105243      9.321679
  H      -5.027396      6.549227      8.881431
  H      -6.634594      5.792885      8.805777
  H      -7.446719      5.254997      6.601383
  H      -6.998865      4.147793      4.385090
  H      -3.192158      5.109255      7.392225
  H      -7.430599      3.706863      8.543817
  H      -1.943843     -0.466721      9.645289
  H      -2.609400     -1.832209     10.565152
  H      -0.917767     -1.884356      9.972282
  H      -0.554972     -2.241281      7.808673
  H       0.531927     -3.085876      6.051570
  H       0.482843     -4.025374      3.742964
  H      -3.603497     -4.206167      1.585486
  H      -5.354951     -4.404325      1.899546
  H      -6.813657     -2.568936      1.371070
  H      -7.102350     -0.103786      1.018139
  H      -2.669780     -1.791288      2.252803
  H      -3.788909     -3.004329      6.067855
  H      -2.237191     -6.622158      9.644476
  H      -2.039348     -5.314898      8.444683
  H      -2.882275     -4.980995      9.975973
  H      -4.475109     -4.181633      8.434492
  H      -6.054044     -7.217261      6.969826
  H      -8.109880     -7.018691      5.548620
  H      -9.862048     -1.914879      4.882280
  H      -8.450935     -2.719757      4.185992
  H     -10.002272      0.175532      3.659216
  H      -8.886634      2.314145      2.988607
  H      -6.217297     -1.102246      5.264991
  H      -6.304272     -3.005226      7.842470
  N      -2.297012      3.697134      2.064166
  H      -2.225940      4.636687      2.462570
  H      -2.704529      3.780276      1.129201
  H      -1.343757      3.345302      1.943418
  N      -5.026112      3.287711      2.153398
  N      -5.686607      3.798352      1.386644
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117658344581
  N      -2.788118      3.919527      4.826364
  Mo     -3.751749      2.529244      3.476329
  N      -4.938408      1.190017      4.542135
  C      -4.235354      0.287528      5.450729
  C      -2.939764      0.921533      5.917805
  N      -2.152250      1.366055      4.744998
  C      -1.047618      2.286098      5.099417
  C      -1.605817      3.605805      5.607058
  C      -1.590386      0.208727      3.996447
  C      -1.679028      0.530647      2.511875
  N      -3.034356      0.941876      2.205485
  H      -0.827854      4.386364      5.526560
  H      -1.854586      3.521809      6.680621
  H      -0.464874      2.446210      4.180772
  H      -0.374543      1.821500      5.844039
  H      -1.345503     -0.327467      1.903584
  H      -0.981398      1.351221      2.272527
  H      -2.195907     -0.679565      4.211178
  H      -0.560051      0.001962      4.334959
  H      -4.839694      0.078988      6.349257
  H      -4.036567     -0.695416      4.979086
  H      -3.171347      1.803479      6.530322
  H      -2.357650      0.213785      6.538308
  C     -10.607121      1.499500      6.850228
  C      -9.428913      2.157660      7.536321
  O      -9.411249      3.366096      7.786164
  N      -8.400245      1.295132      7.830475
  C      -7.161490      1.584791      8.416906
  C      -6.300078      0.504154      8.677657
  C      -5.037991      0.720354      9.215745
  C      -4.628043      2.015131      9.504683
  F      -3.359837      2.186943      9.967517
  C      -5.459496      3.120691      9.272638
  C      -5.014156      4.523028      9.547518
  O      -4.241128      4.794810     10.456569
  C      -5.564069      5.621051      8.622300
  C      -5.347776      5.237434      7.180369
  C      -6.428092      5.025611      6.306584
  C      -6.195012      4.425906      5.072147
  N      -4.962810      4.079617      4.688618
  C      -3.893160      4.381910      5.469171
  C      -4.051429      4.947019      6.745982
  C      -6.731695      2.881480      8.727057
  C      -1.923094     -1.483195      9.692984
  C      -2.452929     -2.141928      8.439473
  O      -3.653802     -2.393867      8.282497
  N      -1.496681     -2.415711      7.496806
  C      -1.621625     -2.984892      6.212459
  C      -0.422006     -3.301757      5.548395
  C      -0.446164     -3.838697      4.269815
  C      -1.670092     -4.046937      3.642239
  F      -1.632597     -4.595383      2.400079
  C      -2.887768     -3.738087      4.261036
  C      -4.255404     -3.922420      3.648918
  O      -5.218662     -4.086079      4.385345
  C      -4.451230     -3.820293      2.140301
  C      -4.689220     -2.356951      1.818221
  C      -5.964862     -1.893209      1.477579
  C      -6.123916     -0.516087      1.301533
  N      -5.161578      0.384335      1.493372
  C      -3.930862     -0.043831      1.875428
  C      -3.657601     -1.433861      1.976878
  C      -2.840620     -3.217743      5.569156
  C      -2.697585     -5.720384      9.158608
  C      -4.004617     -6.148883      8.514726
  O      -4.267621     -7.328470      8.278731
  N      -4.832383     -5.095653      8.209746
  C      -6.030924     -5.102938      7.480764
  C      -6.558120     -6.246793      6.854609
  C      -7.699578     -6.139988      6.061868
  C      -8.294256     -4.902509      5.874973
  F      -9.402209     -4.823113      5.086633
  C      -7.819912     -3.751613      6.514089
  C      -8.387573     -2.390162      6.319369
  O      -8.452047     -1.612329      7.271558
  C      -8.781798     -1.952589      4.918428
  C      -8.183795     -0.618564      4.531732
  C      -8.948339      0.336043      3.853446
  C      -8.312586      1.519874      3.471859
  N      -7.033153      1.800732      3.705792
  C      -6.271844      0.886795      4.356101
  C      -6.842895     -0.341546      4.786393
  C      -6.696828     -3.879707      7.339643
  H     -10.524959      1.680424      5.768879
  H     -10.647982      0.413806      7.010049
  H     -11.530339      1.968099      7.208151
  H      -8.528294      0.314063      7.556507
  H      -6.625537     -0.511094      8.450486
  H      -4.371577     -0.121405      9.395047
  H      -5.033916      6.544324      8.893800
  H      -6.636407      5.775002      8.821190
  H      -7.449333      5.251325      6.613816
  H      -7.001991      4.150140      4.394364
  H      -3.194959      5.103499      7.403265
  H      -7.410114      3.705408      8.536336
  H      -1.988485     -0.388845      9.583572
  H      -2.553624     -1.773598     10.541245
  H      -0.877580     -1.745173      9.903954
  H      -0.541082     -2.204732      7.772166
  H       0.537113     -3.129719      6.042538
  H       0.473493     -4.107063      3.749005
  H      -3.587190     -4.204530      1.587586
  H      -5.341617     -4.409112      1.887052
  H      -6.804847     -2.577670      1.356053
  H      -7.097777     -0.111592      1.006698
  H      -2.667944     -1.790369      2.257160
  H      -3.783011     -2.986183      6.059411
  H      -2.230340     -6.593195      9.625793
  H      -2.019614     -5.327641      8.385084
  H      -2.847368     -4.931936      9.909767
  H      -4.471863     -4.160221      8.421709
  H      -6.061287     -7.204417      6.984758
  H      -8.124286     -7.018032      5.574469
  H      -9.882651     -1.888626      4.891871
  H      -8.489988     -2.718738      4.185228
  H     -10.001125      0.164631      3.626447
  H      -8.879371      2.296412      2.944878
  H      -6.231212     -1.097910      5.277250
  H      -6.306525     -2.983892      7.827554
  N      -2.295496      3.694126      2.080769
  H      -2.223741      4.631136      2.484501
  H      -2.699194      3.783097      1.144675
  H      -1.342893      3.340339      1.961883
  N      -5.023983      3.291582      2.159897
  N      -5.679328      3.802735      1.389420
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117891351563
  N      -2.782271      3.906396      4.835754
  Mo     -3.740682      2.511017      3.487378
  N      -4.936943      1.179603      4.553472
  C      -4.241376      0.282128      5.473075
  C      -2.946151      0.916112      5.942154
  N      -2.151684      1.351370      4.771161
  C      -1.046636      2.270557      5.126370
  C      -1.604381      3.594486      5.623840
  C      -1.588869      0.188369      4.032102
  C      -1.665135      0.504835      2.545647
  N      -3.017685      0.916982      2.228177
  H      -0.824444      4.372835      5.542479
  H      -1.858437      3.517308      6.696628
  H      -0.458725      2.424246      4.210032
  H      -0.378880      1.808348      5.877081
  H      -1.328065     -0.355519      1.942889
  H      -0.964830      1.323762      2.308840
  H      -2.200599     -0.696116      4.245163
  H      -0.562344     -0.021715      4.379902
  H      -4.850496      0.083005      6.370771
  H      -4.043588     -0.705232      5.010246
  H      -3.178673      1.802631      6.547366
  H      -2.368634      0.211789      6.570183
  C     -10.664610      1.539356      6.872144
  C      -9.475079      2.187722      7.548382
  O      -9.444990      3.396822      7.793089
  N      -8.451504      1.318070      7.837452
  C      -7.207304      1.600895      8.415667
  C      -6.350782      0.515867      8.674446
  C      -5.086448      0.725677      9.211126
  C      -4.669104      2.018484      9.498422
  F      -3.400416      2.183695      9.961558
  C      -5.494467      3.128381      9.266366
  C      -5.042913      4.528305      9.543299
  O      -4.255588      4.793262     10.442153
  C      -5.576344      5.627939      8.610406
  C      -5.352578      5.237796      7.171067
  C      -6.428267      5.025612      6.291566
  C      -6.189544      4.419751      5.061236
  N      -4.956040      4.069319      4.685882
  C      -3.890200      4.372636      5.471136
  C      -4.054353      4.943066      6.744977
  C      -6.769286      2.895376      8.723206
  C      -1.904091     -1.415989      9.653273
  C      -2.433574     -2.110073      8.419095
  O      -3.634313     -2.369309      8.272498
  N      -1.479520     -2.398627      7.478587
  C      -1.606251     -2.990718      6.204951
  C      -0.407232     -3.324399      5.548694
  C      -0.431432     -3.881690      4.278982
  C      -1.655018     -4.092962      3.651968
  F      -1.618489     -4.663782      2.420091
  C      -2.872119     -3.768577      4.263446
  C      -4.239004     -3.957695      3.651227
  O      -5.203394     -4.110504      4.388490
  C      -4.435652     -3.845965      2.143287
  C      -4.674495     -2.380552      1.831106
  C      -5.949479     -1.914520      1.490845
  C      -6.107087     -0.536785      1.318482
  N      -5.143804      0.361882      1.512990
  C      -3.914082     -0.068311      1.896294
  C      -3.642484     -1.458950      1.996097
  C      -2.825363     -3.228491      5.563432
  C      -2.638698     -5.722168      9.040301
  C      -3.959755     -6.145661      8.422348
  O      -4.224809     -7.323185      8.178813
  N      -4.797616     -5.091307      8.149622
  C      -6.011543     -5.092969      7.446596
  C      -6.554448     -6.233576      6.828172
  C      -7.711850     -6.121819      6.059556
  C      -8.307698     -4.882440      5.889281
  F      -9.432107     -4.797753      5.124941
  C      -7.817972     -3.735132      6.522856
  C      -8.390387     -2.373729      6.345831
  O      -8.443298     -1.602254      7.304151
  C      -8.811457     -1.927834      4.955656
  C      -8.197245     -0.603507      4.557080
  C      -8.955253      0.353738      3.874703
  C      -8.309754      1.528277      3.481915
  N      -7.026988      1.799343      3.710878
  C      -6.272071      0.883493      4.366328
  C      -6.852878     -0.337627      4.805642
  C      -6.678209     -3.868089      7.324369
  H     -10.607878      1.750447      5.794148
  H     -10.697426      0.450015      7.004960
  H     -11.582968      1.993807      7.261809
  H      -8.588212      0.337172      7.567191
  H      -6.682594     -0.498423      8.449334
  H      -4.425130     -0.120261      9.391533
  H      -5.040179      6.547537      8.882298
  H      -6.648317      5.791801      8.801222
  H      -7.450758      5.254633      6.591837
  H      -6.993345      4.143100      4.380004
  H      -3.201166      5.100955      7.406218
  H      -7.444799      3.722771      8.534813
  H      -2.011655     -0.326630      9.529817
  H      -2.509826     -1.715039     10.516410
  H      -0.846619     -1.636576      9.850346
  H      -0.523753     -2.179262      7.746781
  H       0.551594     -3.149625      6.042216
  H       0.487679     -4.163985      3.765362
  H      -3.570855     -4.224371      1.588340
  H      -5.324766     -4.434711      1.885400
  H      -6.789588     -2.597919      1.364741
  H      -7.080146     -0.130398      1.022609
  H      -2.653556     -1.818387      2.276574
  H      -3.767114     -2.984772      6.047842
  H      -2.174780     -6.592610      9.515283
  H      -1.968343     -5.353857      8.248244
  H      -2.765120     -4.917958      9.778805
  H      -4.433586     -4.158282      8.364082
  H      -6.056589     -7.192402      6.944535
  H      -8.148565     -6.997313      5.578313
  H      -9.910888     -1.840145      4.956765
  H      -8.553602     -2.696773      4.213539
  H     -10.011006      0.191078      3.653988
  H      -8.870884      2.305937      2.950425
  H      -6.246591     -1.094973      5.301783
  H      -6.276042     -2.974819      7.806315
  N      -2.274633      3.667877      2.094685
  H      -2.201788      4.605388      2.497393
  H      -2.673769      3.756613      1.156596
  H      -1.322618      3.310694      1.980623
  N      -5.003105      3.270174      2.159722
  N      -5.650069      3.778784      1.380312
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.117946173629
  N      -2.777438      3.895208      4.859505
  Mo     -3.733300      2.504182      3.504641
  N      -4.940027      1.175225      4.563049
  C      -4.253614      0.277594      5.489662
  C      -2.958251      0.906979      5.964270
  N      -2.156565      1.338017      4.796592
  C      -1.049334      2.252377      5.157106
  C      -1.604124      3.578588      5.652615
  C      -1.595618      0.172508      4.059860
  C      -1.658995      0.491889      2.573403
  N      -3.007442      0.910105      2.246938
  H      -0.820985      4.354069      5.574661
  H      -1.862945      3.502119      6.724286
  H      -0.456855      2.404141      4.243550
  H      -0.387035      1.787177      5.910747
  H      -1.320573     -0.368383      1.971664
  H      -0.954131      1.308863      2.343458
  H      -2.215094     -0.708268      4.265702
  H      -0.573289     -0.045047      4.415393
  H      -4.869009      0.083844      6.384656
  H      -4.057472     -0.711934      5.030678
  H      -3.190144      1.795161      6.567314
  H      -2.387114      0.201029      6.595818
  C     -10.673244      1.528652      6.864667
  C      -9.483519      2.182430      7.535570
  O      -9.448601      3.395896      7.758540
  N      -8.466976      1.312376      7.846058
  C      -7.225453      1.596889      8.428656
  C      -6.373241      0.511742      8.700462
  C      -5.111160      0.722552      9.243059
  C      -4.692457      2.016061      9.523376
  F      -3.426030      2.181340      9.991642
  C      -5.514577      3.125979      9.280567
  C      -5.063930      4.525693      9.558514
  O      -4.268983      4.788621     10.451559
  C      -5.587139      5.625105      8.619911
  C      -5.356604      5.231327      7.182477
  C      -6.428245      5.022187      6.297054
  C      -6.184629      4.416284      5.067730
  N      -4.949972      4.063601      4.698486
  C      -3.887548      4.363551      5.489661
  C      -4.056933      4.932777      6.763457
  C      -6.786475      2.892234      8.730215
  C      -1.884557     -1.383429      9.569954
  C      -2.421481     -2.086598      8.344113
  O      -3.626255     -2.322964      8.195641
  N      -1.469385     -2.402480      7.410231
  C      -1.602314     -3.010976      6.145482
  C      -0.407848     -3.376109      5.497683
  C      -0.438733     -3.953350      4.236870
  C      -1.664666     -4.154423      3.611204
  F      -1.637667     -4.752160      2.391922
  C      -2.877000     -3.799619      4.215220
  C      -4.245635     -3.979352      3.604621
  O      -5.211530     -4.117454      4.343145
  C      -4.442454     -3.847077      2.098514
  C      -4.675963     -2.376570      1.807628
  C      -5.948721     -1.900968      1.471855
  C      -6.100445     -0.520612      1.317071
  N      -5.133359      0.371092      1.523197
  C      -3.905847     -0.068815      1.902848
  C      -3.640492     -1.461601      1.987827
  C      -2.824188     -3.238023      5.505452
  C      -2.626141     -5.652552      9.085039
  C      -3.941022     -6.086734      8.461647
  O      -4.194373     -7.266893      8.217828
  N      -4.785250     -5.039832      8.178372
  C      -5.994017     -5.054476      7.466309
  C      -6.524146     -6.203618      6.853040
  C      -7.678401     -6.107178      6.077629
  C      -8.285168     -4.874621      5.896713
  F      -9.409261     -4.805983      5.130186
  C      -7.809171     -3.719191      6.525435
  C      -8.402714     -2.367315      6.345194
  O      -8.467550     -1.594980      7.301964
  C      -8.823318     -1.925889      4.953319
  C      -8.202369     -0.604643      4.550620
  C      -8.956124      0.352428      3.862784
  C      -8.307649      1.525844      3.471349
  N      -7.025375      1.796083      3.706114
  C      -6.274311      0.880126      4.366238
  C      -6.858728     -0.340032      4.804727
  C      -6.671045     -3.836380      7.332502
  H     -10.624893      1.744630      5.787226
  H     -10.700561      0.439184      6.994936
  H     -11.592083      1.977162      7.261375
  H      -8.605944      0.328742      7.587206
  H      -6.705755     -0.503498      8.480421
  H      -4.452838     -0.123600      9.433801
  H      -5.048232      6.542614      8.893061
  H      -6.659244      5.794283      8.803946
  H      -7.451587      5.254472      6.591597
  H      -6.985529      4.142457      4.381891
  H      -3.206771      5.088501      7.429114
  H      -7.459769      3.719404      8.533219
  H      -2.008460     -0.296254      9.444488
  H      -2.476044     -1.686740     10.441567
  H      -0.822668     -1.589326      9.756263
  H      -0.511314     -2.193062      7.677927
  H       0.552731     -3.210524      5.990998
  H       0.476282     -4.261401      3.730806
  H      -3.578110     -4.219722      1.539079
  H      -5.332810     -4.429835      1.831482
  H      -6.791316     -2.579232      1.335200
  H      -7.071705     -0.106094      1.026027
  H      -2.653920     -1.829148      2.267104
  H      -3.762581     -2.972244      5.984896
  H      -2.175435     -6.510765      9.593962
  H      -1.942067     -5.317243      8.289875
  H      -2.754560     -4.823637      9.794831
  H      -4.428584     -4.103777      8.389665
  H      -6.018709     -7.157223      6.979266
  H      -8.105439     -6.989628      5.600891
  H      -9.921896     -1.831202      4.954910
  H      -8.569530     -2.697478      4.213570
  H     -10.011396      0.190746      3.637522
  H      -8.865505      2.303203      2.935572
  H      -6.255042     -1.096913      5.304867
  H      -6.280836     -2.937100      7.812454
  N      -2.255788      3.658109      2.120674
  H      -2.180021      4.593711      2.527445
  H      -2.650444      3.752364      1.181216
  H      -1.305094      3.296355      2.009461
  N      -4.985854      3.270026      2.170399
  N      -5.624550      3.780573      1.385438
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118024437189
  N      -2.782636      3.899189      4.853182
  Mo     -3.735358      2.498859      3.505714
  N      -4.943954      1.176550      4.569866
  C      -4.260982      0.286679      5.506713
  C      -2.965466      0.918988      5.977789
  N      -2.161912      1.341559      4.808495
  C      -1.054918      2.258224      5.163931
  C      -1.609795      3.588315      5.649133
  C      -1.599406      0.171555      4.080179
  C      -1.654697      0.485326      2.592396
  N      -3.002521      0.899322      2.258935
  H      -0.826485      4.362891      5.565556
  H      -1.869246      3.520150      6.721193
  H      -0.461650      2.403661      4.249904
  H      -0.393642      1.798112      5.921505
  H      -1.311260     -0.376205      1.995603
  H      -0.950746      1.303204      2.362844
  H      -2.222549     -0.706813      4.285161
  H      -0.579616     -0.046871      4.442475
  H      -4.878240      0.102773      6.402509
  H      -4.065467     -0.707465      5.057594
  H      -3.197576      1.811609      6.573811
  H      -2.395718      0.217717      6.615397
  C     -10.691821      1.546909      6.887585
  C      -9.493960      2.197815      7.546867
  O      -9.450557      3.412811      7.758573
  N      -8.482059      1.324380      7.861858
  C      -7.236609      1.607820      8.437419
  C      -6.386197      0.521689      8.711144
  C      -5.120804      0.732017      9.247106
  C      -4.697554      2.026009      9.519470
  F      -3.428112      2.190408      9.979240
  C      -5.518091      3.136839      9.275092
  C      -5.063926      4.537216      9.544219
  O      -4.268462      4.804438     10.435519
  C      -5.596640      5.633269      8.607112
  C      -5.365020      5.238993      7.169986
  C      -6.436255      5.023549      6.285613
  C      -6.190989      4.414130      5.058389
  N      -4.955596      4.062958      4.690551
  C      -3.893928      4.368797      5.480394
  C      -4.064469      4.943798      6.751408
  C      -6.792952      2.903412      8.731084
  C      -1.883243     -1.355223      9.558936
  C      -2.416678     -2.073885      8.340856
  O      -3.621828     -2.308426      8.191953
  N      -1.462984     -2.404850      7.414201
  C      -1.594779     -3.027406      6.156277
  C      -0.399697     -3.406991      5.518395
  C      -0.427880     -3.998104      4.263918
  C      -1.651865     -4.197087      3.634324
  F      -1.624755     -4.810523      2.422853
  C      -2.864251     -3.826625      4.227879
  C      -4.228722     -4.002679      3.608241
  O      -5.198997     -4.148958      4.339065
  C      -4.413020     -3.864854      2.100845
  C      -4.654928     -2.394732      1.815304
  C      -5.928815     -1.925015      1.475520
  C      -6.087238     -0.545185      1.322813
  N      -5.125318      0.350996      1.533389
  C      -3.896722     -0.083426      1.915656
  C      -3.624922     -1.474993      2.001227
  C      -2.815205     -3.253425      5.513009
  C      -2.604784     -5.677859      9.020998
  C      -3.921855     -6.102502      8.395508
  O      -4.175425     -7.279607      8.138104
  N      -4.768852     -5.052646      8.131490
  C      -5.983170     -5.058335      7.428696
  C      -6.522088     -6.200609      6.809815
  C      -7.684216     -6.094445      6.047422
  C      -8.290234     -4.858824      5.884905
  F      -9.422743     -4.780440      5.131727
  C      -7.804427     -3.710483      6.519363
  C      -8.400365     -2.357068      6.361839
  O      -8.463798     -1.599599      7.330838
  C      -8.847557     -1.901879      4.982459
  C      -8.216294     -0.586126      4.573997
  C      -8.966318      0.372715      3.884465
  C      -8.311649      1.538911      3.483047
  N      -7.026864      1.802547      3.712074
  C      -6.279781      0.886056      4.375515
  C      -6.869861     -0.329108      4.821283
  C      -6.658649     -3.837822      7.313512
  H     -10.667259      1.786240      5.814254
  H     -10.709885      0.455064      6.997433
  H     -11.606363      1.980659      7.311044
  H      -8.624741      0.340397      7.606246
  H      -6.722501     -0.493923      8.497010
  H      -4.462354     -0.114694      9.437046
  H      -5.063055      6.554353      8.878643
  H      -6.669425      5.795779      8.792468
  H      -7.460384      5.252328      6.580022
  H      -6.991311      4.134709      4.374103
  H      -3.214641      5.104485      7.416322
  H      -7.464731      3.731706      8.531542
  H      -2.047408     -0.273283      9.436814
  H      -2.451924     -1.677807     10.438891
  H      -0.812375     -1.523722      9.730580
  H      -0.504985     -2.195689      7.682232
  H       0.559241     -3.242540      6.014901
  H       0.487399     -4.318812      3.766777
  H      -3.539475     -4.226378      1.548534
  H      -5.295181     -4.454172      1.821312
  H      -6.766998     -2.607374      1.332937
  H      -7.059575     -0.135311      1.028497
  H      -2.637513     -1.838957      2.283346
  H      -3.753922     -2.976868      5.985160
  H      -2.173933     -6.532519      9.552866
  H      -1.908170     -5.376972      8.222836
  H      -2.720761     -4.829933      9.710022
  H      -4.409977     -4.119278      8.350099
  H      -6.017471     -7.156357      6.922051
  H      -8.118455     -6.971428      5.566793
  H      -9.943996     -1.789234      5.009684
  H      -8.621940     -2.671405      4.231799
  H     -10.023877      0.217479      3.666005
  H      -8.866230      2.316378      2.944291
  H      -6.268390     -1.086600      5.322675
  H      -6.261784     -2.944330      7.798072
  N      -2.256940      3.647696      2.116276
  H      -2.178877      4.584069      2.520985
  H      -2.652808      3.740640      1.177174
  H      -1.307171      3.283726      2.004272
  N      -4.985431      3.257461      2.165231
  N      -5.619425      3.762654      1.372896
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118069386643
  N      -2.787531      3.916878      4.845780
  Mo     -3.739844      2.513915      3.500147
  N      -4.944014      1.190112      4.567098
  C      -4.257644      0.301960      5.503289
  C      -2.962671      0.937569      5.971673
  N      -2.161767      1.360820      4.801007
  C      -1.055947      2.279876      5.154339
  C      -1.612800      3.608888      5.639992
  C      -1.598179      0.191386      4.073126
  C      -1.656281      0.503600      2.585230
  N      -3.005795      0.913810      2.253892
  H      -0.831241      4.384966      5.554851
  H      -1.870480      3.540677      6.712467
  H      -0.464472      2.426482      4.239264
  H      -0.392397      1.821407      5.911002
  H      -1.311583     -0.357787      1.988807
  H      -0.954686      1.322909      2.353561
  H      -2.219928     -0.687702      4.279015
  H      -0.577520     -0.025084      4.434357
  H      -4.873464      0.117044      6.399570
  H      -4.060531     -0.691956      5.054231
  H      -3.195447      1.830244      6.567221
  H      -2.389549      0.238515      6.608854
  C     -10.682570      1.518900      6.900381
  C      -9.485267      2.178876      7.551817
  O      -9.447294      3.394716      7.758198
  N      -8.468579      1.311960      7.869829
  C      -7.224329      1.604811      8.443963
  C      -6.368001      0.524368      8.722564
  C      -5.104284      0.743835      9.258657
  C      -4.688743      2.041612      9.525837
  F      -3.421162      2.215306      9.987349
  C      -5.515116      3.146981      9.276198
  C      -5.067986      4.550392      9.542666
  O      -4.272442      4.821673     10.432482
  C      -5.603834      5.643270      8.603402
  C      -5.371162      5.248434      7.166472
  C      -6.442383      5.031181      6.282725
  C      -6.196715      4.423125      5.054972
  N      -4.960820      4.074859      4.686305
  C      -3.899108      4.383104      5.475160
  C      -4.070000      4.957047      6.746681
  C      -6.788384      2.904405      8.732757
  C      -1.870604     -1.394434      9.571176
  C      -2.412480     -2.100965      8.349753
  O      -3.619944     -2.324868      8.201721
  N      -1.462423     -2.442256      7.423201
  C      -1.600462     -3.061703      6.164266
  C      -0.408516     -3.453301      5.528091
  C      -0.440773     -4.045333      4.274200
  C      -1.665581     -4.230487      3.642285
  F      -1.643976     -4.846718      2.432036
  C      -2.874610     -3.844151      4.232124
  C      -4.237641     -4.001943      3.604880
  O      -5.213487     -4.139974      4.329344
  C      -4.410670     -3.855196      2.096654
  C      -4.652167     -2.384311      1.813057
  C      -5.925179     -1.916773      1.466833
  C      -6.085307     -0.537395      1.312014
  N      -5.125902      0.360691      1.525593
  C      -3.897713     -0.071282      1.911663
  C      -3.624112     -1.462654      2.001240
  C      -2.822373     -3.273833      5.518470
  C      -2.620040     -5.674994      9.048150
  C      -3.930942     -6.101746      8.411814
  O      -4.183314     -7.280544      8.161067
  N      -4.776192     -5.053471      8.137285
  C      -5.987720     -5.062351      7.430269
  C      -6.524413     -6.205837      6.811125
  C      -7.683803     -6.100371      6.044872
  C      -8.288605     -4.864479      5.878162
  F      -9.415818     -4.786312      5.117583
  C      -7.804750     -3.715204      6.512936
  C      -8.397526     -2.360444      6.350892
  O      -8.467213     -1.603324      7.319801
  C      -8.833687     -1.906432      4.967879
  C      -8.209920     -0.585287      4.566602
  C      -8.963590      0.372810      3.880223
  C      -8.312953      1.541976      3.481165
  N      -7.029136      1.809958      3.710414
  C      -6.279100      0.895286      4.372509
  C      -6.864627     -0.323074      4.814905
  C      -6.662388     -3.842103      7.311165
  H     -10.663307      1.750525      5.825352
  H     -10.696086      0.427751      7.019182
  H     -11.597161      1.951545      7.324624
  H      -8.604343      0.326984      7.614597
  H      -6.699060     -0.493884      8.512336
  H      -4.439711     -0.097518      9.451657
  H      -5.073232      6.566402      8.874061
  H      -6.677199      5.802860      8.787984
  H      -7.466807      5.257848      6.577906
  H      -6.996858      4.142057      4.371197
  H      -3.220067      5.119849      7.410974
  H      -7.464300      3.728422      8.528705
  H      -2.028617     -0.310773      9.457845
  H      -2.438270     -1.720151     10.450873
  H      -0.799860     -1.570732      9.738288
  H      -0.502115     -2.244871      7.692079
  H       0.551202     -3.298961      6.026306
  H       0.471800     -4.376884      3.779506
  H      -3.532881     -4.214616      1.549783
  H      -5.290478     -4.443355      1.807271
  H      -6.761394     -2.600725      1.320151
  H      -7.056530     -0.129690      1.011393
  H      -2.637196     -1.824687      2.287302
  H      -3.758640     -2.987679      5.989489
  H      -2.203208     -6.523348      9.601180
  H      -1.909291     -5.394538      8.255050
  H      -2.738605     -4.814265      9.720733
  H      -4.417989     -4.118188      8.349042
  H      -6.020004     -7.161443      6.925657
  H      -8.115910     -6.977873      5.562873
  H      -9.931666     -1.805507      4.981984
  H      -8.590803     -2.674195      4.220358
  H     -10.020187      0.213816      3.660576
  H      -8.870307      2.318385      2.944106
  H      -6.259941     -1.079646      5.313129
  H      -6.266886     -2.947865      7.795488
  N      -2.265893      3.664322      2.108160
  H      -2.186647      4.600171      2.514061
  H      -2.664234      3.758719      1.170233
  H      -1.316562      3.300335      1.993083
  N      -4.993417      3.269278      2.161795
  N      -5.629355      3.771876      1.369394
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118114092041
  N      -2.786941      3.918680      4.853230
  Mo     -3.739380      2.517107      3.505472
  N      -4.947021      1.194296      4.570018
  C      -4.264040      0.305067      5.507309
  C      -2.969969      0.938972      5.979213
  N      -2.165858      1.361420      4.810149
  C      -1.058992      2.278263      5.165986
  C      -1.614224      3.608560      5.649851
  C      -1.603192      0.190946      4.083610
  C      -1.656925      0.503317      2.595455
  N      -3.005213      0.915276      2.261239
  H      -0.830838      4.383103      5.565936
  H      -1.874129      3.541181      6.721820
  H      -0.464945      2.423597      4.252427
  H      -0.398264      1.818544      5.924402
  H      -1.312036     -0.358768      1.999962
  H      -0.953682      1.321633      2.365314
  H      -2.228300     -0.686377      4.286724
  H      -0.584150     -0.028657      4.447840
  H      -4.882923      0.120516      6.401351
  H      -4.066828     -0.688826      5.058401
  H      -3.202878      1.831685      6.574992
  H      -2.399236      0.238578      6.617301
  C     -10.680404      1.509754      6.893179
  C      -9.486335      2.173554      7.546426
  O      -9.451241      3.390153      7.749860
  N      -8.469353      1.308786      7.870168
  C      -7.226514      1.603507      8.446731
  C      -6.370558      0.523415      8.727363
  C      -5.107516      0.743270      9.263566
  C      -4.692093      2.041264      9.529373
  F      -3.423846      2.215037      9.989625
  C      -5.518797      3.146556      9.278991
  C      -5.071560      4.550089      9.544768
  O      -4.278268      4.821969     10.436417
  C      -5.608832      5.643366      8.606971
  C      -5.374010      5.249875      7.170191
  C      -6.443810      5.033616      6.284640
  C      -6.196239      4.426741      5.056686
  N      -4.959719      4.078139      4.690015
  C      -3.899245      4.385259      5.480952
  C      -4.072276      4.957909      6.752629
  C      -6.791529      2.903458      8.735128
  C      -1.855451     -1.369117      9.537449
  C      -2.401152     -2.085621      8.323663
  O      -3.608826     -2.312890      8.182515
  N      -1.454722     -2.437569      7.397377
  C      -1.599752     -3.070900      6.146042
  C      -0.413066     -3.484271      5.513139
  C      -0.453830     -4.093775      4.267579
  C      -1.681825     -4.272515      3.639843
  F      -1.671147     -4.906894      2.438774
  C      -2.884963     -3.861708      4.225546
  C      -4.249175     -4.003041      3.597377
  O      -5.227142     -4.135762      4.319746
  C      -4.416087     -3.851176      2.089094
  C      -4.655964     -2.379417      1.810750
  C      -5.928114     -1.909409      1.465145
  C      -6.086208     -0.529309      1.314980
  N      -5.125355      0.366726      1.530962
  C      -3.897879     -0.067968      1.916223
  C      -3.626782     -1.460012      2.003180
  C      -2.824946     -3.276841      5.504591
  C      -2.622117     -5.667354      9.074109
  C      -3.927724     -6.092633      8.426544
  O      -4.174710     -7.270478      8.166038
  N      -4.771962     -5.044819      8.147988
  C      -5.979005     -5.055154      7.433048
  C      -6.509449     -6.199356      6.809842
  C      -7.665696     -6.096325      6.038721
  C      -8.274186     -4.862340      5.871625
  F      -9.397172     -4.786619      5.104707
  C      -7.797131     -3.712473      6.510313
  C      -8.395618     -2.359904      6.348886
  O      -8.460898     -1.601251      7.316693
  C      -8.830788     -1.906835      4.965559
  C      -8.208724     -0.585829      4.563285
  C      -8.963305      0.371103      3.876182
  C      -8.313787      1.540963      3.476817
  N      -7.030733      1.810947      3.707373
  C      -6.280783      0.897945      4.371463
  C      -6.864506     -0.321498      4.812745
  C      -6.656558     -3.836509      7.312055
  H     -10.667373      1.750310      5.820597
  H     -10.686009      0.417677      7.003996
  H     -11.596105      1.931989      7.324576
  H      -8.601938      0.323788      7.613292
  H      -6.701546     -0.494467      8.517772
  H      -4.442878     -0.097363      9.457173
  H      -5.079633      6.566838      8.879399
  H      -6.682931      5.801060      8.790090
  H      -7.468621      5.260685      6.578270
  H      -6.995214      4.146847      4.371164
  H      -3.223632      5.119458      7.418787
  H      -7.466992      3.726771      8.529660
  H      -2.036929     -0.288713      9.426847
  H      -2.403893     -1.705923     10.425612
  H      -0.779539     -1.524876      9.689985
  H      -0.493140     -2.240435      7.661210
  H       0.549155     -3.334317      6.008118
  H       0.454397     -4.443374      3.776391
  H      -3.535815     -4.208301      1.544457
  H      -5.294838     -4.437768      1.793142
  H      -6.765194     -2.591856      1.316364
  H      -7.056934     -0.119144      1.016854
  H      -2.641270     -1.824581      2.290399
  H      -3.757220     -2.971772      5.972793
  H      -2.223270     -6.509497      9.649663
  H      -1.896353     -5.412703      8.285975
  H      -2.739410     -4.792486      9.728182
  H      -4.416242     -4.108759      8.362558
  H      -6.002633     -7.153610      6.925299
  H      -8.092564     -6.974306      5.553148
  H      -9.928994     -1.807373      4.978097
  H      -8.585269     -2.675529      4.219141
  H     -10.019251      0.210495      3.655255
  H      -8.871699      2.316340      2.938781
  H      -6.258866     -1.077096      5.311628
  H      -6.266190     -2.941456      7.800202
  N      -2.260730      3.664175      2.116581
  H      -2.177039      4.597982      2.525786
  H      -2.658545      3.763828      1.178983
  H      -1.313259      3.295857      2.000260
  N      -4.988736      3.275019      2.164912
  N      -5.621127      3.776953      1.369317
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118117902560
  N      -2.784930      3.911298      4.864447
  Mo     -3.737698      2.511409      3.514355
  N      -4.949537      1.190376      4.575921
  C      -4.270429      0.299600      5.514858
  C      -2.975930      0.930546      5.989863
  N      -2.169113      1.352319      4.822567
  C      -1.061140      2.266882      5.180781
  C      -1.614492      3.598546      5.663490
  C      -1.607136      0.180809      4.097011
  C      -1.656943      0.493369      2.608688
  N      -3.003741      0.908111      2.271962
  H      -0.829213      4.371321      5.580951
  H      -1.876606      3.531964      6.734938
  H      -0.465040      2.411005      4.268420
  H      -0.402897      1.805818      5.940498
  H      -1.312520     -0.369392      2.013970
  H      -0.951702      1.310306      2.379926
  H      -2.235082     -0.695093      4.297781
  H      -0.589651     -0.041470      4.463943
  H      -4.892229      0.116324      6.407239
  H      -4.074211     -0.694655      5.066175
  H      -3.207845      1.823035      6.586506
  H      -2.407556      0.228292      6.627852
  C     -10.680958      1.516234      6.879629
  C      -9.488209      2.178688      7.537027
  O      -9.453089      3.395266      7.741747
  N      -8.473910      1.312199      7.864412
  C      -7.232654      1.604997      8.444670
  C      -6.378675      0.523927      8.727724
  C      -5.117273      0.742457      9.269070
  C      -4.701537      2.039641      9.537019
  F      -3.434435      2.211545      9.999961
  C      -5.526420      3.145655      9.284486
  C      -5.078296      4.548456      9.550961
  O      -4.290030      4.820591     10.447235
  C      -5.612973      5.641526      8.611978
  C      -5.375221      5.246490      7.175992
  C      -6.443502      5.031038      6.288243
  C      -6.194054      4.423666      5.060855
  N      -4.957066      4.073856      4.696778
  C      -3.897875      4.379337      5.490095
  C      -4.073084      4.951799      6.761692
  C      -6.797288      2.904183      8.735300
  C      -1.847664     -1.352769      9.519261
  C      -2.397207     -2.071912      8.308792
  O      -3.607564     -2.281942      8.163724
  N      -1.452877     -2.439024      7.386477
  C      -1.602980     -3.080351      6.139883
  C      -0.420527     -3.514432      5.512977
  C      -0.466727     -4.135998      4.273438
  C      -1.696188     -4.306581      3.646168
  F      -1.693848     -4.956496      2.453466
  C      -2.894738     -3.874415      4.225763
  C      -4.259328     -4.005391      3.596157
  O      -5.239825     -4.129657      4.316773
  C      -4.421173     -3.853879      2.087227
  C      -4.659400     -2.382055      1.810789
  C      -5.931103     -1.909201      1.467014
  C      -6.087385     -0.528342      1.322007
  N      -5.124796      0.365245      1.540341
  C      -3.897732     -0.072620      1.924304
  C      -3.628960     -1.465140      2.007579
  C      -2.829729     -3.276741      5.498362
  C      -2.588789     -5.616779      9.033848
  C      -3.898243     -6.053791      8.402224
  O      -4.136008     -7.233711      8.141408
  N      -4.753403     -5.013677      8.129750
  C      -5.967185     -5.035699      7.426384
  C      -6.492314     -6.184629      6.808302
  C      -7.654748     -6.091697      6.045228
  C      -8.273103     -4.862470      5.878794
  F      -9.402318     -4.797086      5.120213
  C      -7.800469     -3.707908      6.511749
  C      -8.405165     -2.358596      6.346774
  O      -8.473600     -1.598270      7.312861
  C      -8.836176     -1.908232      4.961170
  C      -8.214076     -0.586388      4.561169
  C      -8.966215      0.371429      3.872487
  C      -8.314640      1.540751      3.474847
  N      -7.031505      1.809421      3.708104
  C      -6.283684      0.895714      4.374140
  C      -6.870019     -0.323224      4.813887
  C      -6.655417     -3.822717      7.308473
  H     -10.671417      1.767211      5.809329
  H     -10.682114      0.423410      6.980838
  H     -11.597714      1.930788      7.317034
  H      -8.606262      0.327805      7.604253
  H      -6.709605     -0.493658      8.516043
  H      -4.453177     -0.098076      9.465017
  H      -5.084068      6.564861      8.885032
  H      -6.687400      5.799623      8.792325
  H      -7.468617      5.259592      6.579559
  H      -6.991842      4.145015      4.373438
  H      -3.225708      5.112400      7.429709
  H      -7.471085      3.728259      8.526938
  H      -2.036633     -0.273537      9.410617
  H      -2.388931     -1.692940     10.410533
  H      -0.770263     -1.501923      9.665636
  H      -0.489617     -2.250821      7.650820
  H       0.542771     -3.371240      6.007986
  H       0.437899     -4.501956      3.787661
  H      -3.538175     -4.209734      1.545993
  H      -5.298159     -4.440870      1.786559
  H      -6.769533     -2.589824      1.317031
  H      -7.058472     -0.115392      1.028161
  H      -2.644455     -1.832465      2.295639
  H      -3.758623     -2.955247      5.962072
  H      -2.188679     -6.447248      9.625521
  H      -1.866279     -5.382794      8.236360
  H      -2.700090     -4.727733      9.669227
  H      -4.403145     -4.074102      8.336944
  H      -5.976746     -7.134533      6.921181
  H      -8.078138     -6.973569      5.564112
  H      -9.934388     -1.811792      4.968762
  H      -8.585096     -2.676629      4.217017
  H     -10.022300      0.212471      3.649988
  H      -8.870705      2.316743      2.935376
  H      -6.266268     -1.080101      5.313807
  H      -6.268140     -2.923906      7.791762
  N      -2.253989      3.655717      2.128025
  H      -2.164166      4.587485      2.540889
  H      -2.652418      3.761598      1.191332
  H      -1.308999      3.281870      2.008927
  N      -4.982820      3.272324      2.171291
  N      -5.611029      3.774218      1.372296
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118102608380
  N      -2.782572      3.923337      4.854163
  Mo     -3.736280      2.521788      3.505429
  N      -4.938585      1.195363      4.569727
  C      -4.253001      0.305477      5.505189
  C      -2.958738      0.940040      5.976356
  N      -2.158394      1.365986      4.806445
  C      -1.052133      2.283860      5.161004
  C      -1.608046      3.613009      5.648111
  C      -1.595721      0.196450      4.077878
  C      -1.653864      0.508639      2.589810
  N      -3.002955      0.921130      2.259759
  H      -0.825582      4.388361      5.563564
  H      -1.865679      3.543957      6.720470
  H      -0.460698      2.431342      4.246146
  H      -0.388968      1.824106      5.917077
  H      -1.310889     -0.353492      1.993544
  H      -0.951312      1.326862      2.357265
  H      -2.219852     -0.681785      4.281139
  H      -0.575912     -0.022627      4.440066
  H      -4.871507      0.118765      6.399255
  H      -4.054826     -0.687396      5.054434
  H      -3.190950      1.830700      6.575411
  H      -2.385149      0.238796      6.610521
  C     -10.684337      1.512738      6.896395
  C      -9.487095      2.172438      7.548562
  O      -9.451015      3.387687      7.760417
  N      -8.470058      1.304626      7.863457
  C      -7.224967      1.595886      8.436006
  C      -6.366947      0.515047      8.707764
  C      -5.102814      0.733755      9.243426
  C      -4.688730      2.030189      9.517375
  F      -3.420188      2.202165      9.975756
  C      -5.517284      3.135527      9.275441
  C      -5.070987      4.537646      9.548551
  O      -4.281066      4.806337     10.444434
  C      -5.607463      5.633507      8.614308
  C      -5.371415      5.243295      7.176660
  C      -6.441363      5.025935      6.291308
  C      -6.193092      4.421550      5.062259
  N      -4.955729      4.077593      4.694116
  C      -3.895254      4.385572      5.484795
  C      -4.069294      4.954277      6.758314
  C      -6.790281      2.894394      8.730837
  C      -1.888787     -1.383821      9.531933
  C      -2.430081     -2.090421      8.310344
  O      -3.639055     -2.303162      8.157943
  N      -1.480850     -2.438302      7.385615
  C      -1.623008     -3.068597      6.132548
  C      -0.436297     -3.493509      5.507704
  C      -0.474745     -4.110415      4.265492
  C      -1.701128     -4.285682      3.633890
  F      -1.692949     -4.935273      2.441026
  C      -2.903574     -3.860254      4.210315
  C      -4.264746     -3.996148      3.574772
  O      -5.248914     -4.121538      4.290292
  C      -4.418504     -3.839997      2.065423
  C      -4.658902     -2.368100      1.793760
  C      -5.931588     -1.894568      1.454451
  C      -6.088766     -0.513269      1.315176
  N      -5.125610      0.379545      1.533555
  C      -3.897230     -0.059261      1.912570
  C      -3.628359     -1.451851      1.992214
  C      -2.846361     -3.266134      5.484829
  C      -2.621950     -5.643737      9.121368
  C      -3.919883     -6.075527      8.462645
  O      -4.156844     -7.254622      8.197388
  N      -4.766861     -5.032954      8.175328
  C      -5.971764     -5.051926      7.455868
  C      -6.491759     -6.198756      6.829974
  C      -7.645353     -6.102153      6.053609
  C      -8.258503     -4.871188      5.880388
  F      -9.380429     -4.803222      5.111353
  C      -7.789350     -3.718071      6.518320
  C      -8.383718     -2.365094      6.344786
  O      -8.454841     -1.602065      7.308499
  C      -8.809701     -1.919747      4.955537
  C      -8.198031     -0.591930      4.560738
  C      -8.957025      0.368023      3.882801
  C      -8.311435      1.542261      3.489714
  N      -7.027639      1.813386      3.717246
  C      -6.273222      0.897806      4.373464
  C      -6.853627     -0.325522      4.808913
  C      -6.655195     -3.837149      7.329912
  H     -10.681625      1.766371      5.826465
  H     -10.684952      0.419801      6.995300
  H     -11.598406      1.926399      7.341107
  H      -8.603364      0.322029      7.596650
  H      -6.696787     -0.502350      8.491790
  H      -4.434603     -0.105394      9.431912
  H      -5.079559      6.556625      8.889845
  H      -6.681760      5.789463      8.796486
  H      -7.466498      5.249671      6.586137
  H      -6.991724      4.140375      4.376794
  H      -3.220714      5.116758      7.424376
  H      -7.467410      3.718299      8.531037
  H      -2.090070     -0.305420      9.440919
  H      -2.426195     -1.744362     10.417350
  H      -0.809903     -1.522810      9.676300
  H      -0.519479     -2.247656      7.655239
  H       0.524323     -3.348141      6.006966
  H       0.433363     -4.470388      3.782143
  H      -3.530429     -4.189994      1.528792
  H      -5.290865     -4.429545      1.756324
  H      -6.770175     -2.574814      1.304124
  H      -7.061162     -0.099300      1.026549
  H      -2.643352     -1.820160      2.278333
  H      -3.778208     -2.951983      5.947177
  H      -2.244114     -6.471533      9.731356
  H      -1.877823     -5.426144      8.339370
  H      -2.740095     -4.747419      9.744997
  H      -4.417459     -4.094411      8.386012
  H      -5.980166     -7.150096      6.948459
  H      -8.065887     -6.982586      5.567410
  H      -9.909022     -1.837437      4.953822
  H      -8.543170     -2.685798      4.214620
  H     -10.013985      0.207377      3.665180
  H      -8.872843      2.319675      2.957852
  H      -6.245454     -1.084057      5.301033
  H      -6.271520     -2.940027      7.818358
  N      -2.261619      3.671885      2.113629
  H      -2.167522      4.601805      2.529818
  H      -2.666917      3.782415      1.180414
  H      -1.318063      3.297160      1.985697
  N      -4.989248      3.280206      2.168427
  N      -5.621579      3.779932      1.371150
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118146894107
  N      -2.784679      3.920735      4.857949
  Mo     -3.737570      2.518473      3.509423
  N      -4.945222      1.195804      4.572967
  C      -4.263439      0.307723      5.512419
  C      -2.969674      0.941556      5.985277
  N      -2.164845      1.362496      4.816384
  C      -1.057817      2.279001      5.172024
  C      -1.612703      3.609753      5.655430
  C      -1.602256      0.190566      4.091701
  C      -1.655658      0.500451      2.602970
  N      -3.003013      0.914622      2.268074
  H      -0.828689      4.383663      5.571796
  H      -1.873310      3.542723      6.727224
  H      -0.463578      2.423678      4.258450
  H      -0.397509      1.819367      5.930767
  H      -1.312524     -0.363316      2.009014
  H      -0.950800      1.317022      2.371361
  H      -2.227775     -0.686468      4.295397
  H      -0.583616     -0.029086      4.456809
  H      -4.884292      0.124203      6.405436
  H      -4.065612     -0.686569      5.064893
  H      -3.202313      1.834561      6.580610
  H      -2.399303      0.241384      6.623728
  C     -10.684597      1.513420      6.892426
  C      -9.490360      2.177375      7.545485
  O      -9.456049      3.393593      7.751321
  N      -8.473514      1.312334      7.868899
  C      -7.230973      1.607304      8.445405
  C      -6.374629      0.527673      8.726548
  C      -5.112363      0.748534      9.264292
  C      -4.698461      2.046665      9.532047
  F      -3.431925      2.220896      9.996471
  C      -5.525491      3.151260      9.280593
  C      -5.080444      4.554923      9.549235
  O      -4.287908      4.826214     10.441803
  C      -5.612884      5.647053      8.607858
  C      -5.375669      5.250510      7.172132
  C      -6.444182      5.033692      6.285055
  C      -6.194610      4.426394      5.057696
  N      -4.957232      4.078797      4.692819
  C      -3.897819      4.386112      5.485191
  C      -4.073362      4.957878      6.756984
  C      -6.796847      2.907487      8.733775
  C      -1.846293     -1.358342      9.524476
  C      -2.399976     -2.073302      8.313584
  O      -3.609704     -2.294096      8.178202
  N      -1.459245     -2.431628      7.384168
  C      -1.611783     -3.075138      6.138823
  C      -0.430283     -3.511555      5.512127
  C      -0.477296     -4.134589      4.273392
  C      -1.706902     -4.304560      3.646718
  F      -1.706068     -4.957116      2.455493
  C      -2.904705     -3.869056      4.225356
  C      -4.268417     -3.996742      3.593143
  O      -5.251874     -4.111440      4.311069
  C      -4.424310     -3.846141      2.083400
  C      -4.661045     -2.374290      1.805631
  C      -5.931347     -1.900406      1.458663
  C      -6.085460     -0.519530      1.311635
  N      -5.122493      0.373107      1.531707
  C      -3.897119     -0.065661      1.919646
  C      -3.629879     -1.458432      2.003739
  C      -2.838916     -3.269621      5.497170
  C      -2.609327     -5.657034      9.074691
  C      -3.910411     -6.085908      8.420323
  O      -4.150174     -7.264237      8.154520
  N      -4.760382     -5.042205      8.145822
  C      -5.969179     -5.057385      7.432959
  C      -6.494191     -6.201870      6.806331
  C      -7.651827     -6.101666      6.036547
  C      -8.264933     -4.869708      5.871656
  F      -9.389415     -4.797302      5.106692
  C      -7.791796     -3.719201      6.511723
  C      -8.385985     -2.365228      6.345165
  O      -8.450360     -1.603668      7.310618
  C      -8.817624     -1.916506      4.958811
  C      -8.203487     -0.591523      4.559341
  C      -8.960559      0.366210      3.876155
  C      -8.313332      1.538574      3.479917
  N      -7.030415      1.810268      3.710196
  C      -6.278443      0.897172      4.372273
  C      -6.859665     -0.324904      4.809252
  C      -6.652144     -3.841394      7.315188
  H     -10.677542      1.760909      5.821260
  H     -10.685243      0.420832      6.996888
  H     -11.600258      1.929257      7.331002
  H      -8.605253      0.327906      7.609177
  H      -6.704899     -0.490519      8.516345
  H      -4.446675     -0.090818      9.460468
  H      -5.083428      6.570520      8.879598
  H      -6.687163      5.806327      8.787945
  H      -7.469395      5.261075      6.576975
  H      -6.992342      4.145947      4.370931
  H      -3.225801      5.120402      7.424317
  H      -7.473085      3.730367      8.527968
  H      -2.045941     -0.280194      9.426448
  H      -2.376351     -1.710778     10.417769
  H      -0.766195     -1.498986      9.659915
  H      -0.495430     -2.239550      7.643874
  H       0.533215     -3.368774      6.006591
  H       0.426858     -4.502188      3.788180
  H      -3.539153     -4.202170      1.545947
  H      -5.299866     -4.433338      1.779056
  H      -6.769855     -2.580263      1.306356
  H      -7.054737     -0.105721      1.013332
  H      -2.646483     -1.826821      2.294283
  H      -3.767164     -2.946409      5.960788
  H      -2.226232     -6.488555      9.676238
  H      -1.870896     -5.431866      8.289510
  H      -2.725311     -4.765323      9.705366
  H      -4.410086     -4.104586      8.360736
  H      -5.982932     -7.154094      6.918518
  H      -8.075620     -6.980151      5.549328
  H      -9.916890     -1.829897      4.963137
  H      -8.558839     -2.683899      4.215844
  H     -10.016573      0.204575      3.655319
  H      -8.872870      2.314033      2.943564
  H      -6.253108     -1.081388      5.305991
  H      -6.264840     -2.946009      7.804638
  N      -2.257467      3.663496      2.120452
  H      -2.163122      4.593677      2.535757
  H      -2.659854      3.773550      1.185938
  H      -1.314167      3.287164      1.995705
  N      -4.985413      3.276470      2.168102
  N      -5.614935      3.775698      1.368359
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118154328091
  N      -2.782399      3.919354      4.857767
  Mo     -3.736732      2.518147      3.508929
  N      -4.943689      1.194561      4.573041
  C      -4.260195      0.305148      5.509815
  C      -2.965873      0.938646      5.981816
  N      -2.162129      1.361238      4.812699
  C      -1.055007      2.277637      5.168699
  C      -1.609814      3.607636      5.654139
  C      -1.599673      0.190466      4.086142
  C      -1.655839      0.501525      2.597692
  N      -3.004220      0.914588      2.265703
  H      -0.826103      4.381872      5.570976
  H      -1.869647      3.539221      6.726028
  H      -0.461281      2.423489      4.254965
  H      -0.394082      1.817243      5.926556
  H      -1.313139     -0.361613      2.002504
  H      -0.952003      1.318831      2.365496
  H      -2.223930     -0.687306      4.290362
  H      -0.580166     -0.028463      4.449398
  H      -4.879364      0.120192      6.403620
  H      -4.063080     -0.688458      5.060322
  H      -3.198102      1.830899      6.578526
  H      -2.394329      0.238065      6.618837
  C     -10.689941      1.521482      6.881681
  C      -9.495367      2.180137      7.539621
  O      -9.458422      3.395721      7.748826
  N      -8.480174      1.312099      7.860219
  C      -7.238011      1.602116      8.440142
  C      -6.385412      0.519113      8.719803
  C      -5.123432      0.734309      9.260248
  C      -4.705614      2.030511      9.531264
  F      -3.438606      2.199455      9.996404
  C      -5.528525      3.138574      9.281062
  C      -5.077875      4.540287      9.550630
  O      -4.287972      4.808589     10.446440
  C      -5.609115      5.636421      8.612855
  C      -5.372166      5.244950      7.175722
  C      -6.441004      5.030270      6.288496
  C      -6.192138      4.424856      5.060143
  N      -4.955008      4.077274      4.694427
  C      -3.895148      4.383666      5.486563
  C      -4.069929      4.953636      6.759265
  C      -6.800419      2.900173      8.732951
  C      -1.848403     -1.341481      9.523214
  C      -2.399235     -2.071460      8.320022
  O      -3.607601     -2.302392      8.189116
  N      -1.458198     -2.428793      7.390485
  C      -1.609910     -3.078567      6.148323
  C      -0.428196     -3.516816      5.523526
  C      -0.474614     -4.141976      4.285874
  C      -1.703753     -4.311342      3.657822
  F      -1.702079     -4.964714      2.467202
  C      -2.901794     -3.874177      4.234727
  C      -4.265199     -4.000109      3.601167
  O      -5.248990     -4.113654      4.318620
  C      -4.421268     -3.848921      2.091359
  C      -4.660628     -2.377109      1.813918
  C      -5.932313     -1.905189      1.469512
  C      -6.088426     -0.524592      1.321444
  N      -5.125624      0.369439      1.536873
  C      -3.898292     -0.067277      1.921209
  C      -3.629676     -1.459761      2.007675
  C      -2.836677     -3.274531      5.506423
  C      -2.596196     -5.641025      9.043782
  C      -3.903827     -6.073490      8.405421
  O      -4.141022     -7.251931      8.137517
  N      -4.759342     -5.031920      8.139795
  C      -5.971152     -5.049439      7.432597
  C      -6.496368     -6.195260      6.808528
  C      -7.655835     -6.097262      6.041503
  C      -8.271006     -4.866257      5.877477
  F      -9.395759     -4.794992      5.112910
  C      -7.798708     -3.714858      6.516456
  C      -8.394901     -2.361915      6.348974
  O      -8.463696     -1.600530      7.314278
  C      -8.820661     -1.912691      4.961339
  C      -8.204728     -0.588006      4.563775
  C      -8.960889      0.370507      3.880750
  C      -8.312344      1.541931      3.484091
  N      -7.028994      1.811888      3.713532
  C      -6.277547      0.897673      4.374823
  C      -6.860338     -0.323204      4.813027
  C      -6.656621     -3.834578      7.316631
  H     -10.683367      1.777491      5.812546
  H     -10.690847      0.428041      6.977311
  H     -11.605271      1.934070      7.323803
  H      -8.613929      0.328487      7.598630
  H      -6.718511     -0.497416      8.506386
  H      -4.461231     -0.108146      9.454755
  H      -5.078620      6.558289      8.887901
  H      -6.683306      5.796271      8.793325
  H      -7.466122      5.256992      6.581331
  H      -6.990220      4.145359      4.373393
  H      -3.222133      5.114631      7.426688
  H      -7.473636      3.725712      8.528219
  H      -2.060538     -0.266296      9.418053
  H      -2.370885     -1.693066     10.421368
  H      -0.766158     -1.469373      9.655206
  H      -0.494961     -2.229572      7.646913
  H       0.535017     -3.373750      6.018641
  H       0.429728     -4.511115      3.802238
  H      -3.536390     -4.203764      1.552889
  H      -5.296431     -4.436965      1.787356
  H      -6.770464     -2.586285      1.320390
  H      -7.058941     -0.112208      1.025121
  H      -2.644985     -1.826860      2.295362
  H      -3.765221     -2.950518      5.968885
  H      -2.205547     -6.470056      9.643900
  H      -1.867252     -5.418278      8.249101
  H      -2.705427     -4.746733      9.671978
  H      -4.409834     -4.093556      8.353412
  H      -5.982971     -7.146528      6.919278
  H      -8.079079     -6.976677      5.555439
  H      -9.919781     -1.824701      4.962854
  H      -8.561316     -2.680259      4.218659
  H     -10.017219      0.210289      3.660812
  H      -8.871342      2.318371      2.948592
  H      -6.254465     -1.080670      5.309108
  H      -6.269231     -2.938011      7.804060
  N      -2.257803      3.663827      2.120839
  H      -2.160962      4.592347      2.539488
  H      -2.661429      3.778132      1.187339
  H      -1.315542      3.285961      1.993199
  N      -4.985575      3.277011      2.169265
  N      -5.615538      3.776052      1.369823
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118163212524
  N      -2.783205      3.920827      4.857829
  Mo     -3.737644      2.519305      3.508939
  N      -4.943902      1.195579      4.572542
  C      -4.260727      0.306116      5.509632
  C      -2.966698      0.939615      5.982301
  N      -2.163020      1.362278      4.813233
  C      -1.055934      2.278891      5.168704
  C      -1.610630      3.609012      5.654110
  C      -1.600697      0.191086      4.087115
  C      -1.656883      0.501342      2.598550
  N      -3.004659      0.915840      2.266124
  H      -0.826795      4.383118      5.570760
  H      -1.870351      3.540746      6.726036
  H      -0.462730      2.424694      4.254648
  H      -0.394582      1.818759      5.926279
  H      -1.315096     -0.362389      2.003794
  H      -0.952166      1.317772      2.365914
  H      -2.224828     -0.686708      4.292030
  H      -0.581137     -0.027616      4.450307
  H      -4.880612      0.120637      6.402943
  H      -4.062805     -0.687252      5.059978
  H      -3.199032      1.831672      6.579206
  H      -2.395530      0.238599      6.619130
  C     -10.681199      1.513936      6.885351
  C      -9.488313      2.175814      7.543078
  O      -9.455127      3.391183      7.754257
  N      -8.470588      1.310268      7.862417
  C      -7.228705      1.603561      8.441193
  C      -6.372597      0.523149      8.720239
  C      -5.110929      0.742461      9.260269
  C      -4.696928      2.039792      9.531325
  F      -3.430160      2.212690      9.995211
  C      -5.523427      3.145103      9.281709
  C      -5.077075      4.548189      9.550915
  O      -4.288972      4.819426     10.447451
  C      -5.610312      5.641500      8.611378
  C      -5.373340      5.247606      7.174927
  C      -6.442227      5.031545      6.288070
  C      -6.193128      4.425470      5.060067
  N      -4.955857      4.078424      4.694418
  C      -3.896026      4.385309      5.486388
  C      -4.071113      4.955814      6.758873
  C      -6.794727      2.902851      8.733825
  C      -1.858022     -1.358189      9.530963
  C      -2.409890     -2.073800      8.319525
  O      -3.620139     -2.288189      8.179093
  N      -1.467926     -2.434031      7.392258
  C      -1.619639     -3.078513      6.147362
  C      -0.438484     -3.520029      5.523766
  C      -0.485105     -4.142977      4.284958
  C      -1.713937     -4.307954      3.655366
  F      -1.712766     -4.960362      2.464156
  C      -2.911535     -3.868126      4.231447
  C      -4.274735     -3.991559      3.597157
  O      -5.259660     -4.102292      4.313743
  C      -4.428648     -3.844010      2.086774
  C      -4.665111     -2.372454      1.807300
  C      -5.935617     -1.898129      1.461777
  C      -6.089370     -0.517181      1.314904
  N      -5.125537      0.374970      1.533051
  C      -3.899515     -0.064201      1.918806
  C      -3.633098     -1.457094      2.003778
  C      -2.846118     -3.268930      5.503361
  C      -2.597454     -5.638722      9.060713
  C      -3.901629     -6.072784      8.415924
  O      -4.136506     -7.251544      8.147397
  N      -4.756615     -5.032252      8.145115
  C      -5.966454     -5.051707      7.434183
  C      -6.488207     -6.198111      6.808577
  C      -7.646500     -6.101843      6.039244
  C      -8.263347     -4.871837      5.874093
  F      -9.387356     -4.802383      5.108132
  C      -7.793793     -3.719716      6.513574
  C      -8.389347     -2.366903      6.343254
  O      -8.458472     -1.603613      7.306927
  C      -8.812957     -1.920531      4.953571
  C      -8.201903     -0.592892      4.558506
  C      -8.959677      0.365427      3.877196
  C      -8.313413      1.539169      3.483399
  N      -7.030595      1.811255      3.713757
  C      -6.277491      0.897124      4.373407
  C      -6.858127     -0.325572      4.809172
  C      -6.653494     -3.837927      7.316596
  H     -10.673334      1.767066      5.815455
  H     -10.680417      0.420814      6.983736
  H     -11.597843      1.926376      7.325087
  H      -8.601922      0.326673      7.599395
  H      -6.702393     -0.494493      8.506535
  H      -4.445272     -0.097417      9.454257
  H      -5.081409      6.564866      8.884424
  H      -6.684645      5.799814      8.792197
  H      -7.467359      5.258240      6.580769
  H      -6.991065      4.145219      4.373494
  H      -3.223305      5.117691      7.426074
  H      -7.470486      3.726385      8.529097
  H      -2.056506     -0.279945      9.431782
  H      -2.390528     -1.709396     10.423242
  H      -0.778393     -1.499687      9.668938
  H      -0.504229     -2.244030      7.653780
  H       0.524414     -3.381358      6.020637
  H       0.418721     -4.514417      3.802087
  H      -3.543104     -4.200705      1.550685
  H      -5.303780     -4.431833      1.782257
  H      -6.774778     -2.577613      1.311199
  H      -7.059143     -0.102873      1.018678
  H      -2.649546     -1.826038      2.293489
  H      -3.774335     -2.943326      5.965492
  H      -2.209270     -6.466803      9.663736
  H      -1.864301     -5.416205      8.269808
  H      -2.711126     -4.744144      9.687706
  H      -4.408717     -4.093290      8.358360
  H      -5.973628     -7.148623      6.920534
  H      -8.067571     -6.981767      5.552317
  H      -9.912577     -1.839554      4.950423
  H      -8.545820     -2.686971      4.212578
  H     -10.015639      0.203593      3.656349
  H      -8.873805      2.315521      2.949138
  H      -6.251232     -1.083013      5.304326
  H      -6.268391     -2.941006      7.804882
  N      -2.258682      3.664928      2.119635
  H      -2.158522      4.592715      2.539088
  H      -2.664424      3.781388      1.187306
  H      -1.317705      3.284840      1.989010
  N      -4.986718      3.278164      2.169352
  N      -5.616224      3.776918      1.369291
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118166123745
  N      -2.782681      3.921204      4.860046
  Mo     -3.736787      2.519528      3.510708
  N      -4.943139      1.195455      4.573822
  C      -4.260159      0.306509      5.511555
  C      -2.966347      0.940291      5.984399
  N      -2.162324      1.362576      4.815439
  C      -1.055367      2.279264      5.171023
  C      -1.610262      3.609280      5.656529
  C      -1.599843      0.191191      4.089698
  C      -1.655541      0.501284      2.601082
  N      -3.003047      0.916139      2.268160
  H      -0.826451      4.383429      5.573455
  H      -1.870192      3.540817      6.728394
  H      -0.462125      2.425204      4.257008
  H      -0.394042      1.819157      5.928622
  H      -1.313802     -0.362565      2.006495
  H      -0.950483      1.317511      2.368683
  H      -2.223966     -0.686620      4.294619
  H      -0.580379     -0.027439      4.453203
  H      -4.880279      0.121311      6.404766
  H      -4.061966     -0.686988      5.062382
  H      -3.198949      1.832558      6.580840
  H      -2.395363      0.239569      6.621692
  C     -10.686559      1.517986      6.885573
  C      -9.492122      2.178487      7.541835
  O      -9.457268      3.393841      7.752708
  N      -8.475521      1.311773      7.861412
  C      -7.233511      1.603814      8.440564
  C      -6.378575      0.522597      8.720077
  C      -5.116981      0.740720      9.260735
  C      -4.702008      2.037699      9.532202
  F      -3.435615      2.209482      9.997644
  C      -5.527377      3.143762      9.282228
  C      -5.080470      4.546407      9.552823
  O      -4.291031      4.816261     10.448577
  C      -5.611650      5.640405      8.612962
  C      -5.374110      5.246536      7.176617
  C      -6.442595      5.030473      6.289266
  C      -6.192865      4.424606      5.061295
  N      -4.955339      4.077990      4.696086
  C      -3.895856      4.385026      5.488475
  C      -4.071660      4.955032      6.761073
  C      -6.798425      2.902701      8.733239
  C      -1.850805     -1.351704      9.520105
  C      -2.404769     -2.071028      8.311868
  O      -3.614748     -2.290545      8.176912
  N      -1.464741     -2.431654      7.382750
  C      -1.618598     -3.080378      6.140291
  C      -0.438773     -3.527133      5.517983
  C      -0.487222     -4.154137      4.281284
  C      -1.716513     -4.317490      3.652263
  F      -1.717428     -4.973651      2.463130
  C      -2.912790     -3.872341      4.226960
  C      -4.275755     -3.992159      3.591636
  O      -5.261772     -4.100393      4.307082
  C      -4.427383     -3.843219      2.081167
  C      -4.663669     -2.371311      1.803535
  C      -5.933668     -1.896352      1.457186
  C      -6.086940     -0.515188      1.311898
  N      -5.123223      0.376452      1.532468
  C      -3.897808     -0.063405      1.919296
  C      -3.631733     -1.456443      2.002728
  C      -2.845723     -3.269551      5.497086
  C      -2.597621     -5.636141      9.067420
  C      -3.900243     -6.070470      8.419711
  O      -4.134720     -7.249585      8.152514
  N      -4.756262     -5.030611      8.149360
  C      -5.965916     -5.050763      7.438015
  C      -6.487798     -6.197806      6.813637
  C      -7.646041     -6.102274      6.044050
  C      -8.262617     -4.872367      5.877375
  F      -9.387140     -4.803717      5.112059
  C      -7.792872     -3.719599      6.515565
  C      -8.388106     -2.366809      6.343861
  O      -8.459788     -1.603468      7.307295
  C      -8.811304     -1.921565      4.953609
  C      -8.200620     -0.593855      4.558384
  C      -8.958568      0.364620      3.877564
  C      -8.312460      1.538604      3.484159
  N      -7.029709      1.810825      3.714655
  C      -6.276552      0.896672      4.374238
  C      -6.856898     -0.326414      4.809255
  C      -6.652845     -3.837066      7.319067
  H     -10.681582      1.774120      5.816382
  H     -10.685441      0.424612      6.981017
  H     -11.602171      1.929162      7.328740
  H      -8.608245      0.328136      7.599276
  H      -6.709262     -0.494751      8.506286
  H      -4.452433     -0.099956      9.455312
  H      -5.081941      6.563180      8.886469
  H      -6.685913      5.799833      8.793128
  H      -7.467887      5.256979      6.581559
  H      -6.990443      4.144166      4.374361
  H      -3.224170      5.117032      7.428650
  H      -7.473491      3.726852      8.528489
  H      -2.059036     -0.275159      9.422877
  H      -2.374765     -1.707689     10.415590
  H      -0.769223     -1.484312      9.651304
  H      -0.500630     -2.239854      7.641441
  H       0.524507     -3.389676      6.014392
  H       0.415495     -4.529853      3.799698
  H      -3.540842     -4.198815      1.545974
  H      -5.301789     -4.430963      1.774405
  H      -6.772689     -2.575507      1.304485
  H      -7.056183     -0.100263      1.014839
  H      -2.648650     -1.826127      2.293191
  H      -3.772929     -2.939794      5.958181
  H      -2.214729     -6.461210      9.677955
  H      -1.860529     -5.422328      8.277787
  H      -2.710526     -4.736647      9.687438
  H      -4.408815     -4.091480      8.362275
  H      -5.973451     -7.148266      6.926843
  H      -8.067398     -6.982773      5.558376
  H      -9.911034     -1.841258      4.949819
  H      -8.543403     -2.688209      4.213133
  H     -10.014522      0.202755      3.656721
  H      -8.872933      2.314981      2.950057
  H      -6.250016     -1.083966      5.304184
  H      -6.267816     -2.939686      7.806525
  N      -2.257538      3.665286      2.122022
  H      -2.154336      4.591628      2.543938
  H      -2.664494      3.785443      1.190682
  H      -1.317814      3.283015      1.988683
  N      -4.985409      3.278433      2.170889
  N      -5.613977      3.776391      1.369565
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118170545549
  N      -2.782656      3.922923      4.858405
  Mo     -3.737399      2.520822      3.509615
  N      -4.942884      1.196586      4.573365
  C      -4.258978      0.307785      5.510500
  C      -2.965123      0.942018      5.982706
  N      -2.161633      1.364336      4.813390
  C      -1.054810      2.281428      5.168355
  C      -1.609866      3.611138      5.654378
  C      -1.599018      0.193109      4.087485
  C      -1.656360      0.502682      2.598826
  N      -3.004259      0.917081      2.267128
  H      -0.826290      4.385503      5.571174
  H      -1.869347      3.542371      6.726338
  H      -0.462215      2.427693      4.253955
  H      -0.392791      1.821516      5.925485
  H      -1.315107     -0.361329      2.004186
  H      -0.951606      1.318941      2.365488
  H      -2.222030     -0.685189      4.293620
  H      -0.578948     -0.024470      4.449936
  H      -4.878409      0.122086      6.404058
  H      -4.060606     -0.685510      5.060971
  H      -3.197789      1.834328      6.579040
  H      -2.393684      0.241610      6.619937
  C     -10.685888      1.518100      6.884719
  C      -9.491653      2.178438      7.541478
  O      -9.457004      3.393669      7.752926
  N      -8.474645      1.311915      7.860262
  C      -7.232897      1.603930      8.440015
  C      -6.378129      0.522617      8.719590
  C      -5.116619      0.740489      9.260429
  C      -4.701550      2.037449      9.532067
  F      -3.435291      2.209140      9.998037
  C      -5.526678      3.143666      9.281936
  C      -5.079569      4.546315      9.552551
  O      -4.290594      4.816104     10.448688
  C      -5.610671      5.640529      8.612775
  C      -5.373542      5.247206      7.176235
  C      -6.442274      5.031230      6.289176
  C      -6.192869      4.425521      5.061080
  N      -4.955416      4.079058      4.695500
  C      -3.895663      4.386338      5.487425
  C      -4.071142      4.956206      6.760126
  C      -6.797727      2.902775      8.732847
  C      -1.851955     -1.348413      9.523383
  C      -2.405689     -2.070242      8.316559
  O      -3.615408     -2.292158      8.182938
  N      -1.465844     -2.430236      7.387016
  C      -1.619711     -3.080754      6.145461
  C      -0.439989     -3.529057      5.524168
  C      -0.488391     -4.156784      4.287847
  C      -1.717437     -4.319137      3.658077
  F      -1.717999     -4.975651      2.469156
  C      -2.913675     -3.872653      4.231838
  C      -4.276393     -3.991639      3.595908
  O      -5.262955     -4.096359      4.311109
  C      -4.427635     -3.843246      2.085281
  C      -4.664441     -2.371411      1.806912
  C      -5.934671     -1.897130      1.460619
  C      -6.088463     -0.516126      1.314335
  N      -5.124895      0.376017      1.533533
  C      -3.899047     -0.063074      1.919816
  C      -3.632596     -1.456009      2.004621
  C      -2.846658     -3.269453      5.501804
  C      -2.596736     -5.641655      9.061073
  C      -3.900025     -6.075047      8.414093
  O      -4.133563     -7.253460      8.143080
  N      -4.757028     -5.034972      8.147574
  C      -5.966546     -5.053749      7.436019
  C      -6.488876     -6.199933      6.810400
  C      -7.647064     -6.103164      6.040873
  C      -8.263075     -4.872826      5.875563
  F      -9.387125     -4.802508      5.109690
  C      -7.792883     -3.720923      6.514958
  C      -8.387060     -2.367590      6.343620
  O      -8.458009     -1.604038      7.306918
  C      -8.809092     -1.922276      4.952957
  C      -8.199657     -0.593896      4.558474
  C      -8.958311      0.364707      3.878691
  C      -8.312764      1.539136      3.485617
  N      -7.030010      1.811607      3.715560
  C      -6.276222      0.897324      4.374280
  C      -6.855877     -0.326141      4.808846
  C      -6.652940     -3.839573      7.318335
  H     -10.680581      1.774666      5.815606
  H     -10.684681      0.424650      6.979506
  H     -11.601648      1.929077      7.327717
  H      -8.607374      0.328199      7.598623
  H      -6.708933     -0.494686      8.505711
  H      -4.452440     -0.100512      9.454886
  H      -5.080810      6.563213      8.886335
  H      -6.684857      5.800083      8.793377
  H      -7.467506      5.257539      6.581853
  H      -6.990615      4.144842      4.374431
  H      -3.223457      5.118271      7.427446
  H      -7.472670      3.727046      8.528156
  H      -2.061884     -0.272306      9.424885
  H      -2.374834     -1.703995     10.419680
  H      -0.770036     -1.479247      9.653996
  H      -0.501768     -2.237021      7.644863
  H       0.523126     -3.392308      6.021087
  H       0.414208     -4.533753      3.807066
  H      -3.541163     -4.199000      1.550116
  H      -5.301971     -4.431235      1.778808
  H      -6.773499     -2.576700      1.308698
  H      -7.057906     -0.101802      1.017111
  H      -2.649208     -1.825186      2.294579
  H      -3.773882     -2.939071      5.962363
  H      -2.212806     -6.467723      9.669602
  H      -1.860903     -5.426246      8.270704
  H      -2.708965     -4.743224      9.682726
  H      -4.409664     -4.096246      8.362500
  H      -5.974941     -7.150732      6.922598
  H      -8.068724     -6.983006      5.554239
  H      -9.908949     -1.843508      4.947908
  H      -8.539615     -2.688623      4.212678
  H     -10.014243      0.202496      3.657969
  H      -8.873744      2.315601      2.952213
  H      -6.248660     -1.083806      5.303119
  H      -6.267530     -2.942821      7.806671
  N      -2.259013      3.666448      2.120251
  H      -2.152523      4.591521      2.544173
  H      -2.667901      3.789920      1.190177
  H      -1.320634      3.282051      1.983597
  N      -4.986737      3.279297      2.170469
  N      -5.615322      3.776486      1.368673
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118172630741
  N      -2.782000      3.923656      4.858544
  Mo     -3.737469      2.521698      3.509505
  N      -4.942415      1.197084      4.573137
  C      -4.257842      0.307717      5.509175
  C      -2.964070      0.941999      5.981539
  N      -2.160760      1.364807      4.812269
  C      -1.054036      2.282058      5.167179
  C      -1.609147      3.611337      5.654228
  C      -1.598097      0.193825      4.085979
  C      -1.656876      0.503211      2.597358
  N      -3.004855      0.917932      2.266627
  H      -0.825612      4.385812      5.571544
  H      -1.868499      3.541771      6.726172
  H      -0.462002      2.429013      4.252521
  H      -0.391417      1.821972      5.923701
  H      -1.316389     -0.360935      2.002485
  H      -0.951951      1.319204      2.363492
  H      -2.219964     -0.685023      4.293271
  H      -0.577416     -0.022788      4.447324
  H      -4.876851      0.120862      6.402783
  H      -4.059134     -0.685054      5.058607
  H      -3.196909      1.834076      6.578174
  H      -2.392571      0.241383      6.618508
  C     -10.686069      1.518389      6.882572
  C      -9.492336      2.177990      7.540929
  O      -9.458177      3.392905      7.754384
  N      -8.474537      1.311513      7.857318
  C      -7.233111      1.602893      8.438068
  C      -6.378431      0.521279      8.716740
  C      -5.117164      0.738442      9.258498
  C      -4.702055      2.035089      9.531451
  F      -3.435846      2.206334      9.997691
  C      -5.526960      3.141620      9.282039
  C      -5.079676      4.544057      9.553559
  O      -4.291733      4.813412     10.450726
  C      -5.610019      5.638919      8.614008
  C      -5.372908      5.246581      7.177236
  C      -6.441624      5.031184      6.290007
  C      -6.192244      4.425863      5.061734
  N      -4.954788      4.079456      4.696121
  C      -3.894966      4.386607      5.487977
  C      -4.070480      4.955889      6.760954
  C      -6.798001      2.901354      8.732602
  C      -1.851351     -1.346196      9.524723
  C      -2.406054     -2.069367      8.319132
  O      -3.615868     -2.291215      8.186534
  N      -1.467029     -2.429791      7.388925
  C      -1.622120     -3.082149      6.148462
  C      -0.443388     -3.534161      5.527993
  C      -0.493128     -4.162561      4.292063
  C      -1.722405     -4.321890      3.661935
  F      -1.724050     -4.978177      2.472911
  C      -2.917758     -3.872377      4.235224
  C      -4.280390     -3.987789      3.598660
  O      -5.267797     -4.089465      4.313237
  C      -4.430369     -3.841813      2.087622
  C      -4.666378     -2.370135      1.807441
  C      -5.936152     -1.895536      1.460032
  C      -6.089302     -0.514526      1.313043
  N      -5.125505      0.377330      1.532419
  C      -3.899948     -0.062030      1.919312
  C      -3.634181     -1.455052      2.005077
  C      -2.849421     -3.268600      5.504876
  C      -2.593546     -5.638105      9.058255
  C      -3.897005     -6.072588      8.412360
  O      -4.128290     -7.250822      8.138665
  N      -4.756463     -5.033618      8.149146
  C      -5.965631     -5.053085      7.437039
  C      -6.486918     -6.199634      6.811301
  C      -7.644789     -6.103733      6.041128
  C      -8.261619     -4.873871      5.875726
  F      -9.384874     -4.803759      5.108623
  C      -7.792713     -3.721753      6.515506
  C      -8.387209     -2.368771      6.342583
  O      -8.460963     -1.604715      7.305143
  C      -8.805574     -1.924780      4.950285
  C      -8.198276     -0.594985      4.557590
  C      -8.957720      0.363829      3.879143
  C      -8.313042      1.539244      3.487375
  N      -7.030393      1.812213      3.717184
  C      -6.275749      0.897498      4.374455
  C      -6.854576     -0.326540      4.808114
  C      -6.652936     -3.839360      7.319202
  H     -10.680533      1.777333      5.814017
  H     -10.684214      0.424720      6.974623
  H     -11.602189      1.927965      7.326063
  H      -8.607333      0.327994      7.595118
  H      -6.709105     -0.495789      8.501667
  H      -4.453412     -0.103096      9.452150
  H      -5.079793      6.561229      8.888120
  H      -6.684129      5.798884      8.794860
  H      -7.466840      5.257448      6.582756
  H      -6.989953      4.145241      4.375029
  H      -3.222792      5.117618      7.428358
  H      -7.472811      3.725858      8.528687
  H      -2.061767     -0.270256      9.425403
  H      -2.373364     -1.701071     10.421820
  H      -0.769286     -1.476573      9.654485
  H      -0.502716     -2.236493      7.645787
  H       0.519932     -3.399714      6.025174
  H       0.408599     -4.542238      3.811745
  H      -3.543833     -4.198721      1.553350
  H      -5.304803     -4.429839      1.781443
  H      -6.775196     -2.574845      1.308042
  H      -7.058432     -0.099946      1.015133
  H      -2.651168     -1.824540      2.295921
  H      -3.776055     -2.936069      5.965145
  H      -2.208395     -6.463678      9.666672
  H      -1.858857     -5.422543      8.266871
  H      -2.705686     -4.739431      9.679550
  H      -4.410070     -4.094716      8.364923
  H      -5.972237     -7.150032      6.923582
  H      -8.065452     -6.983855      5.554179
  H      -9.905636     -1.849277      4.941547
  H      -8.531693     -2.690736      4.211180
  H     -10.013535      0.201132      3.658247
  H      -8.874746      2.316062      2.955213
  H      -6.246954     -1.084510      5.301463
  H      -6.268267     -2.942286      7.807551
  N      -2.259315      3.667290      2.120154
  H      -2.146378      4.589674      2.548305
  H      -2.671331      3.797649      1.192369
  H      -1.323636      3.278525      1.977501
  N      -4.987085      3.280543      2.170993
  N      -5.614860      3.776840      1.367995
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118174009914
  N      -2.782133      3.924740      4.859142
  Mo     -3.737918      2.522544      3.510072
  N      -4.942281      1.197611      4.573548
  C      -4.257246      0.308067      5.509053
  C      -2.963655      0.942641      5.981575
  N      -2.160456      1.365737      4.812371
  C      -1.053935      2.283306      5.167089
  C      -1.609252      3.612256      5.654705
  C      -1.597582      0.194887      4.085973
  C      -1.657323      0.503976      2.597336
  N      -3.005382      0.918794      2.267202
  H      -0.825806      4.386846      5.572327
  H      -1.868562      3.542242      6.726640
  H      -0.462424      2.430777      4.252160
  H      -0.390757      1.823290      5.923164
  H      -1.317225     -0.360249      2.002355
  H      -0.952349      1.319842      2.363093
  H      -2.218628     -0.684363      4.294127
  H      -0.576482     -0.020938      4.446626
  H      -4.876037      0.120347      6.402625
  H      -4.058035     -0.684307      5.057851
  H      -3.196788      1.834578      6.578277
  H      -2.392100      0.242028      6.618507
  C     -10.685088      1.519208      6.880772
  C      -9.491334      2.178409      7.539451
  O      -9.457627      3.393033      7.754559
  N      -8.473335      1.311880      7.855015
  C      -7.232273      1.603062      8.436672
  C      -6.377577      0.521451      8.715233
  C      -5.116625      0.738492      9.257828
  C      -4.701845      2.035052      9.531687
  F      -3.435901      2.206362      9.998643
  C      -5.526749      3.141573      9.282358
  C      -5.079767      4.543978      9.554512
  O      -4.292969      4.813312     10.452661
  C      -5.610103      5.638983      8.615123
  C      -5.373107      5.246883      7.178310
  C      -6.441874      5.031378      6.291179
  C      -6.192497      4.426169      5.062849
  N      -4.955013      4.079993      4.697135
  C      -3.895128      4.387333      5.488817
  C      -4.070678      4.956400      6.761899
  C      -6.797449      2.901440      8.732083
  C      -1.851476     -1.346376      9.523673
  C      -2.406692     -2.069138      8.318074
  O      -3.616657     -2.290202      8.185549
  N      -1.467992     -2.430215      7.387809
  C      -1.623644     -3.083410      6.147819
  C      -0.445408     -3.538156      5.528432
  C      -0.495689     -4.167744      4.293135
  C      -1.724894     -4.325422      3.662503
  F      -1.726881     -4.983247      2.474310
  C      -2.919788     -3.873194      4.234697
  C      -4.282210     -3.986919      3.597617
  O      -5.270129     -4.086431      4.311815
  C      -4.431620     -3.840672      2.086524
  C      -4.667429     -2.368901      1.806842
  C      -5.937050     -1.893942      1.459416
  C      -6.090017     -0.512843      1.313151
  N      -5.126111      0.378734      1.533032
  C      -3.900642     -0.060980      1.919717
  C      -3.635144     -1.454074      2.005171
  C      -2.850946     -3.268334      5.503859
  C      -2.592806     -5.636286      9.060300
  C      -3.895552     -6.071587      8.413469
  O      -4.125284     -7.249846      8.138613
  N      -4.756303     -5.033401      8.151238
  C      -5.965071     -5.053447      7.438453
  C      -6.486249     -6.200534      6.813589
  C      -7.644053     -6.105352      6.043164
  C      -8.260876     -4.875642      5.876750
  F      -9.384222     -4.806102      5.109697
  C      -7.791971     -3.722968      6.515594
  C      -8.386469     -2.370114      6.341218
  O      -8.461392     -1.605306      7.303074
  C      -8.802836     -1.927310      4.947797
  C      -8.197024     -0.596547      4.556270
  C      -8.957013      0.362317      3.878643
  C      -8.313069      1.538496      3.487922
  N      -7.030649      1.812165      3.718099
  C      -6.275520      0.897461      4.374802
  C      -6.853537     -0.327294      4.807351
  C      -6.652382     -3.839812      7.319549
  H     -10.680118      1.780064      5.812665
  H     -10.682656      0.425368      6.970779
  H     -11.601239      1.927626      7.325245
  H      -8.606119      0.328440      7.592545
  H      -6.707930     -0.495579      8.499439
  H      -4.452993     -0.103199      9.451194
  H      -5.079843      6.561248      8.889352
  H      -6.684166      5.798955      8.796280
  H      -7.467102      5.257460      6.584038
  H      -6.990192      4.145328      4.376230
  H      -3.222948      5.118196      7.429240
  H      -7.472184      3.726036      8.528138
  H      -2.061781     -0.270399      9.424665
  H      -2.373480     -1.701278     10.420750
  H      -0.769399     -1.476874      9.653225
  H      -0.503529     -2.237692      7.644649
  H       0.517846     -3.405164      6.026078
  H       0.405529     -4.549768      3.813749
  H      -3.544972     -4.197366      1.552415
  H      -5.305949     -4.428616      1.779877
  H      -6.776149     -2.573047      1.306867
  H      -7.059080     -0.098000      1.015421
  H      -2.652263     -1.823900      2.296145
  H      -3.777275     -2.934061      5.963465
  H      -2.208267     -6.461083      9.670161
  H      -1.857366     -5.421961      8.269258
  H      -2.705400     -4.736738      9.680255
  H      -4.410363     -4.094308      8.366964
  H      -5.971547     -7.150814      6.926719
  H      -8.064662     -6.985937      5.556949
  H      -9.903043     -1.853931      4.936712
  H      -8.525923     -2.693023      4.209544
  H     -10.012681      0.199146      3.657489
  H      -8.875240      2.315359      2.956358
  H      -6.245581     -1.085341      5.300189
  H      -6.267752     -2.942346      7.807193
  N      -2.260104      3.668305      2.120357
  H      -2.141476      4.588374      2.551987
  H      -2.675047      3.804535      1.194689
  H      -1.326855      3.275764      1.972255
  N      -4.987738      3.281390      2.171938
  N      -5.614584      3.776671      1.367564
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118174517294
  N      -2.781965      3.925053      4.859105
  Mo     -3.738140      2.522969      3.509826
  N      -4.941902      1.197689      4.573126
  C      -4.256318      0.307630      5.507757
  C      -2.962772      0.942275      5.980387
  N      -2.159849      1.365970      4.811233
  C      -1.053498      2.283733      5.165900
  C      -1.609004      3.612234      5.654447
  C      -1.596837      0.195495      4.084313
  C      -1.657670      0.504732      2.595778
  N      -3.005916      0.919487      2.266459
  H      -0.825655      4.386990      5.572563
  H      -1.868235      3.541481      6.726355
  H      -0.462591      2.431948      4.250697
  H      -0.389721      1.823587      5.921363
  H      -1.317822     -0.359329      2.000422
  H      -0.952839      1.320688      2.361347
  H      -2.217108     -0.684179      4.292972
  H      -0.575322     -0.019713      4.444132
  H      -4.874761      0.118960      6.401366
  H      -4.056857     -0.684302      5.055693
  H      -3.196070      1.833943      6.577433
  H      -2.391108      0.241487      6.617024
  C     -10.685531      1.519776      6.880718
  C      -9.491483      2.178560      7.539261
  O      -9.457566      3.393123      7.754802
  N      -8.473476      1.311772      7.854035
  C      -7.232314      1.602462      8.435661
  C      -6.377707      0.520644      8.713609
  C      -5.116593      0.737263      9.256143
  C      -4.701652      2.033600      9.530611
  F      -3.435682      2.204608      9.997563
  C      -5.526530      3.140303      9.282014
  C      -5.079605      4.542509      9.555231
  O      -4.292638      4.811176     10.453441
  C      -5.609327      5.638077      8.616121
  C      -5.372609      5.246345      7.179178
  C      -6.441523      5.031106      6.292150
  C      -6.192360      4.426125      5.063656
  N      -4.954928      4.080055      4.697656
  C      -3.894897      4.387322      5.489145
  C      -4.070256      4.955947      6.762466
  C      -6.797267      2.900625      8.731638
  C      -1.852052     -1.347964      9.524533
  C      -2.407151     -2.069750      8.318290
  O      -3.617060     -2.290710      8.185418
  N      -1.468285     -2.430038      7.387837
  C      -1.623808     -3.082548      6.147474
  C      -0.445489     -3.536696      5.527717
  C      -0.495834     -4.165899      4.292225
  C      -1.725140     -4.323839      3.661827
  F      -1.727160     -4.981361      2.473445
  C      -2.920055     -3.872136      4.234346
  C      -4.282450     -3.986069      3.597431
  O      -5.270351     -4.086260      4.311659
  C      -4.431938     -3.840008      2.086322
  C      -4.667788     -2.368314      1.806347
  C      -5.937439     -1.893458      1.458857
  C      -6.090590     -0.512373      1.312709
  N      -5.126779      0.379309      1.532631
  C      -3.901224     -0.060322      1.919123
  C      -3.635606     -1.453374      2.004623
  C      -2.851144     -3.267558      5.503658
  C      -2.594645     -5.635785      9.065659
  C      -3.896314     -6.071301      8.416828
  O      -4.124862     -7.249430      8.140445
  N      -4.757616     -5.033472      8.154810
  C      -5.965506     -5.053541      7.440528
  C      -6.486303     -6.200787      6.815717
  C      -7.643443     -6.105799      6.044229
  C      -8.259985     -4.876091      5.876767
  F      -9.382752     -4.806685      5.108850
  C      -7.791397     -3.723246      6.515480
  C      -8.386036     -2.370563      6.340064
  O      -8.462274     -1.605617      7.301640
  C      -8.801360     -1.928459      4.946074
  C      -8.196286     -0.597156      4.555281
  C      -8.956724      0.362109      3.878739
  C      -8.313222      1.538858      3.488947
  N      -7.030756      1.812598      3.718914
  C      -6.275209      0.897466      4.374568
  C      -6.852808     -0.327747      4.806282
  C      -6.652537     -3.839839      7.320444
  H     -10.680939      1.781420      5.812784
  H     -10.683126      0.425896      6.969916
  H     -11.601538      1.927973      7.325740
  H      -8.606730      0.328396      7.591563
  H      -6.708158     -0.496279      8.497453
  H      -4.453192     -0.104746      9.448971
  H      -5.078526      6.559935      8.890670
  H      -6.683263      5.798597      8.797526
  H      -7.466695      5.257159      6.585216
  H      -6.990172      4.145366      4.377137
  H      -3.222389      5.117566      7.429675
  H      -7.471909      3.725417      8.528238
  H      -2.061059     -0.271715      9.425581
  H      -2.375153     -1.702436     10.421126
  H      -0.770251     -1.479669      9.654875
  H      -0.503881     -2.237548      7.644939
  H       0.517815     -3.403523      6.025233
  H       0.405365     -4.547510      3.812450
  H      -3.545260     -4.196738      1.552219
  H      -5.306247     -4.428063      1.779838
  H      -6.776501     -2.572622      1.306345
  H      -7.059799     -0.097644      1.015256
  H      -2.652726     -1.823046      2.295794
  H      -3.777524     -2.933704      5.963478
  H      -2.210254     -6.461024      9.675003
  H      -1.858416     -5.420073      8.275720
  H      -2.708508     -4.737038      9.686526
  H      -4.412082     -4.094437      8.371193
  H      -5.971792     -7.151068      6.929711
  H      -8.063723     -6.986543      5.558078
  H      -9.901596     -1.856116      4.933670
  H      -8.522669     -2.694025      4.208385
  H     -10.012427      0.198873      3.657698
  H      -8.875760      2.316047      2.958212
  H      -6.244537     -1.086108      5.298283
  H      -6.268138     -2.942244      7.808002
  N      -2.260786      3.669183      2.119827
  H      -2.136673      4.586908      2.554917
  H      -2.678588      3.811234      1.196294
  H      -1.329912      3.273070      1.966338
  N      -4.988315      3.282170      2.172261
  N      -5.614293      3.776643      1.366693
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118177250682
  N      -2.782033      3.924825      4.859414
  Mo     -3.738086      2.522469      3.510053
  N      -4.941927      1.197468      4.573191
  C      -4.256303      0.307064      5.507452
  C      -2.962965      0.941836      5.980542
  N      -2.159714      1.365624      4.811684
  C      -1.053607      2.283597      5.166510
  C      -1.609464      3.611809      5.655316
  C      -1.596417      0.195217      4.084862
  C      -1.657526      0.504294      2.596316
  N      -3.005815      0.918899      2.266932
  H      -0.826098      4.386634      5.574204
  H      -1.869264      3.540629      6.727064
  H      -0.462919      2.432263      4.251224
  H      -0.389590      1.823496      5.921785
  H      -1.317463     -0.359621      2.000859
  H      -0.952755      1.320352      2.362052
  H      -2.216305     -0.684652      4.293844
  H      -0.574739     -0.019539      4.444447
  H      -4.874746      0.117734      6.400909
  H      -4.056527     -0.684554      5.054842
  H      -3.196654      1.833469      6.577498
  H      -2.391536      0.241099      6.617468
  C     -10.686333      1.519634      6.882038
  C      -9.491987      2.178356      7.540123
  O      -9.458098      3.392889      7.755816
  N      -8.473683      1.311636      7.854068
  C      -7.232191      1.602396      8.434943
  C      -6.377029      0.520747      8.711684
  C      -5.115511      0.737451      9.253318
  C      -4.700835      2.033739      9.528251
  F      -3.434555      2.204983      9.994310
  C      -5.526299      3.140299      9.280881
  C      -5.079661      4.542467      9.554690
  O      -4.292870      4.810883     10.453123
  C      -5.609467      5.638371      8.615952
  C      -5.372753      5.246810      7.178977
  C      -6.441608      5.031685      6.291863
  C      -6.192442      4.426503      5.063455
  N      -4.955052      4.080073      4.697622
  C      -3.895069      4.387332      5.489153
  C      -4.070435      4.956140      6.762393
  C      -6.797323      2.900569      8.731256
  C      -1.852162     -1.350308      9.525156
  C      -2.406840     -2.071287      8.318256
  O      -3.616690     -2.292181      8.184757
  N      -1.467628     -2.430643      7.387759
  C      -1.622697     -3.081278      6.146367
  C      -0.443814     -3.532277      5.525285
  C      -0.493708     -4.160176      4.289144
  C      -1.723138     -4.320086      3.659448
  F      -1.724661     -4.976659      2.470514
  C      -2.918524     -3.871233      4.233100
  C      -4.281021     -3.987521      3.596973
  O      -5.268261     -4.090443      4.311731
  C      -4.431593     -3.840701      2.086085
  C      -4.667349     -2.368998      1.806325
  C      -5.936953     -1.894135      1.458532
  C      -6.090153     -0.513056      1.312353
  N      -5.126455      0.378688      1.532557
  C      -3.901047     -0.060950      1.919431
  C      -3.635344     -1.453974      2.004934
  C      -2.850023     -3.267727      5.502975
  C      -2.596302     -5.635968      9.067590
  C      -3.897309     -6.071473      8.417478
  O      -4.125561     -7.249550      8.140626
  N      -4.758999     -5.033762      8.156196
  C      -5.966715     -5.053534      7.441699
  C      -6.488308     -6.200909      6.817791
  C      -7.645344     -6.105747      6.046189
  C      -8.261099     -4.875748      5.877785
  F      -9.383887     -4.806289      5.109939
  C      -7.791723     -3.722748      6.515748
  C      -8.386685     -2.370186      6.340038
  O      -8.462830     -1.605221      7.301630
  C      -8.802151     -1.928140      4.946122
  C      -8.196525     -0.597030      4.555269
  C      -8.956876      0.362416      3.878834
  C      -8.313272      1.539097      3.489099
  N      -7.030742      1.812677      3.719029
  C      -6.275332      0.897445      4.374600
  C      -6.853033     -0.327777      4.806215
  C      -6.652928     -3.839446      7.320681
  H     -10.682980      1.782717      5.814448
  H     -10.683357      0.425655      6.969926
  H     -11.602137      1.926812      7.328439
  H      -8.606975      0.328299      7.591441
  H      -6.707306     -0.496192      8.495318
  H      -4.451813     -0.104567      9.445016
  H      -5.078492      6.560034      8.890816
  H      -6.683362      5.799005      8.797470
  H      -7.466777      5.257939      6.584788
  H      -6.990266      4.145842      4.376916
  H      -3.222578      5.117621      7.429643
  H      -7.472286      3.725331      8.528749
  H      -2.057869     -0.273503      9.424970
  H      -2.377998     -1.702601     10.420972
  H      -0.770964     -1.484901      9.657617
  H      -0.503357     -2.238087      7.645322
  H       0.519537     -3.397531      6.022270
  H       0.407888     -4.539374      3.808207
  H      -3.545207     -4.197397      1.551413
  H      -5.306187     -4.428552      1.780044
  H      -6.775963     -2.573306      1.305742
  H      -7.059348     -0.098401      1.014747
  H      -2.652547     -1.823503      2.296550
  H      -3.776742     -2.935804      5.963473
  H      -2.211020     -6.462433      9.674703
  H      -1.860032     -5.417040      8.278565
  H      -2.711423     -4.739127      9.690998
  H      -4.413332     -4.094845      8.372844
  H      -5.974337     -7.151405      6.932427
  H      -8.066123     -6.986617      5.560687
  H      -9.902303     -1.854952      4.933885
  H      -8.523705     -2.693892      4.208548
  H     -10.012623      0.199333      3.657883
  H      -8.875721      2.316354      2.958381
  H      -6.244683     -1.086192      5.298047
  H      -6.267854     -2.941764      7.807564
  N      -2.260542      3.668755      2.120028
  H      -2.129743      4.583635      2.559177
  H      -2.681429      3.817857      1.198966
  H      -1.332644      3.268131      1.960332
  N      -4.987767      3.281693      2.172148
  N      -5.611914      3.774738      1.364269
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118178205400
  N      -2.782090      3.923534      4.858876
  Mo     -3.738201      2.521350      3.509356
  N      -4.941920      1.196351      4.572401
  C      -4.256144      0.305413      5.506073
  C      -2.962726      0.940013      5.979234
  N      -2.159595      1.364357      4.810482
  C      -1.053589      2.282372      5.165485
  C      -1.609626      3.610257      5.654893
  C      -1.596173      0.194344      4.083163
  C      -1.657680      0.503939      2.594750
  N      -3.006222      0.918065      2.265833
  H      -0.826308      4.385204      5.574360
  H      -1.869625      3.538494      6.726555
  H      -0.463181      2.431571      4.250105
  H      -0.389330      1.822087      5.920434
  H      -1.317315     -0.359573      1.998875
  H      -0.953303      1.320415      2.360730
  H      -2.215914     -0.685692      4.291832
  H      -0.574397     -0.020362      4.442467
  H      -4.874394      0.115673      6.399567
  H      -4.056509     -0.685994      5.052929
  H      -3.196427      1.831379      6.576583
  H      -2.391201      0.239080      6.615867
  C     -10.686852      1.520569      6.883025
  C      -9.491952      2.179217      7.540211
  O      -9.457630      3.393853      7.755355
  N      -8.474203      1.312125      7.854942
  C      -7.232452      1.602593      8.435392
  C      -6.377578      0.520742      8.712197
  C      -5.115846      0.737157      9.253490
  C      -4.700700      2.033346      9.528042
  F      -3.434263      2.204289      9.993803
  C      -5.525948      3.140085      9.280720
  C      -5.078935      4.542115      9.554493
  O      -4.291535      4.810221     10.452504
  C      -5.608437      5.638161      8.615749
  C      -5.372104      5.246190      7.178801
  C      -6.441177      5.031267      6.291907
  C      -6.192402      4.425995      5.063451
  N      -4.955180      4.079271      4.697286
  C      -3.895020      4.386250      5.488674
  C      -4.069968      4.955063      6.761976
  C      -6.797151      2.900686      8.731418
  C      -1.854294     -1.351942      9.528236
  C      -2.407577     -2.071707      8.319967
  O      -3.617139     -2.293370      8.185264
  N      -1.467261     -2.429578      7.389972
  C      -1.620674     -3.078158      6.147333
  C      -0.440529     -3.524279      5.525034
  C      -0.488816     -4.150533      4.288010
  C      -1.718004     -4.313775      3.658640
  F      -1.717976     -4.969090      2.469010
  C      -2.914577     -3.869447      4.233335
  C      -4.277222     -3.989670      3.598022
  O      -5.263425     -4.097012      4.313537
  C      -4.429517     -3.842334      2.087377
  C      -4.666270     -2.370809      1.807651
  C      -5.936506     -1.896773      1.460924
  C      -6.090669     -0.515831      1.314466
  N      -5.127265      0.376585      1.533372
  C      -3.901229     -0.062274      1.919181
  C      -3.634645     -1.455092      2.004884
  C      -2.847599     -3.267471      5.504006
  C      -2.597754     -5.637065      9.065825
  C      -3.899102     -6.072237      8.416202
  O      -4.127693     -7.250155      8.138915
  N      -4.760420     -5.034191      8.155049
  C      -5.968289     -5.053413      7.440827
  C      -6.490645     -6.200580      6.817189
  C      -7.647786     -6.104865      6.045848
  C      -8.262989     -4.874571      5.877408
  F      -9.386009     -4.804807      5.109963
  C      -7.792890     -3.721766      6.515234
  C      -8.388040     -2.369192      6.340381
  O      -8.463589     -1.604895      7.302587
  C      -8.805082     -1.926197      4.947357
  C      -8.197779     -0.595943      4.555910
  C      -8.957659      0.363984      3.879526
  C      -8.313324      1.540016      3.489189
  N      -7.030498      1.812682      3.718658
  C      -6.275562      0.897070      4.374184
  C      -6.853992     -0.327754      4.806165
  C      -6.653921     -3.839008      7.319848
  H     -10.684900      1.784388      5.815653
  H     -10.683569      0.426560      6.970398
  H     -11.602233      1.927201      7.330819
  H      -8.607839      0.328797      7.592363
  H      -6.708252     -0.496135      8.496223
  H      -4.452375     -0.105005      9.445308
  H      -5.076982      6.559582      8.890480
  H      -6.682246      5.799293      8.797291
  H      -7.466232      5.257829      6.584990
  H      -6.990471      4.145689      4.377057
  H      -3.221912      5.116352      7.429016
  H      -7.471851      3.725630      8.528872
  H      -2.057498     -0.274680      9.427545
  H      -2.382732     -1.703193     10.422905
  H      -0.773665     -1.488732      9.662989
  H      -0.503401     -2.236338      7.648546
  H       0.522593     -3.386885      6.021764
  H       0.413836     -4.525959      3.806053
  H      -3.543476     -4.198594      1.551815
  H      -5.304175     -4.430535      1.782228
  H      -6.775299     -2.576466      1.309228
  H      -7.060421     -0.101858      1.017722
  H      -2.651336     -1.823820      2.295717
  H      -3.775180     -2.938798      5.965144
  H      -2.211041     -6.464807      9.670283
  H      -1.862343     -5.415097      8.276844
  H      -2.713238     -4.742121      9.691898
  H      -4.414460     -4.095469      8.372003
  H      -5.977105     -7.151315      6.931801
  H      -8.069108     -6.985575      5.560557
  H      -9.905071     -1.850684      4.936983
  H      -8.529133     -2.692157      4.209094
  H     -10.013680      0.201743      3.659298
  H      -8.875390      2.317618      2.958551
  H      -6.245851     -1.086461      5.297843
  H      -6.268261     -2.941512      7.806624
  N      -2.260880      3.668116      2.119332
  H      -2.125658      4.580942      2.561418
  H      -2.683938      3.822170      1.200053
  H      -1.334969      3.264672      1.955270
  N      -4.987753      3.280933      2.171527
  N      -5.610696      3.772967      1.362097
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655464-Csx7/orca E -7525.118178096523
  N      -2.782302      3.923112      4.858565
  Mo     -3.738130      2.520685      3.509217
  N      -4.942158      1.196092      4.572520
  C      -4.256643      0.305401      5.506631
  C      -2.963171      0.939980      5.979632
  N      -2.159889      1.363984      4.810813
  C      -1.053885      2.282019      5.165800
  C      -1.610020      3.609958      5.654933
  C      -1.596454      0.193814      4.083807
  C      -1.657511      0.503301      2.595337
  N      -3.006058      0.917169      2.266057
  H      -0.826715      4.384927      5.574529
  H      -1.870293      3.538289      6.726535
  H      -0.463346      2.431051      4.250475
  H      -0.389771      1.821831      5.920942
  H      -1.316831     -0.360198      1.999620
  H      -0.953215      1.319887      2.361471
  H      -2.216528     -0.686045      4.292196
  H      -0.574865     -0.021103      4.443498
  H      -4.875009      0.116213      6.400167
  H      -4.057235     -0.686259      5.053948
  H      -3.196817      1.831514      6.576759
  H      -2.391668      0.239225      6.616482
  C     -10.687362      1.520079      6.884534
  C      -9.492370      2.179080      7.541256
  O      -9.457703      3.393940      7.755035
  N      -8.474637      1.312138      7.856467
  C      -7.232562      1.602942      8.436051
  C      -6.377432      0.521203      8.712521
  C      -5.115429      0.737824      9.252980
  C      -4.700267      2.034114      9.527149
  F      -3.433548      2.205200      9.992121
  C      -5.525770      3.140743      9.280151
  C      -5.078662      4.542849      9.553444
  O      -4.291139      4.811180     10.451281
  C      -5.608667      5.638732      8.614810
  C      -5.372301      5.246695      7.177875
  C      -6.441356      5.031676      6.290987
  C      -6.192579      4.426205      5.062631
  N      -4.955396      4.079216      4.696575
  C      -3.895275      4.386185      5.488029
  C      -4.070183      4.955404      6.761138
  C      -6.797251      2.901144      8.731589
  C      -1.854388     -1.352474      9.529090
  C      -2.407120     -2.072432      8.320680
  O      -3.616627     -2.294185      8.185443
  N      -1.466442     -2.429693      7.390841
  C      -1.619152     -3.077319      6.147651
  C      -0.438402     -3.520705      5.524568
  C      -0.485854     -4.145841      4.286955
  C      -1.714926     -4.310775      3.657792
  F      -1.714126     -4.964809      2.467478
  C      -2.912122     -3.869184      4.233282
  C      -4.274910     -3.991543      3.598403
  O      -5.260571     -4.100419      4.314358
  C      -4.428024     -3.843776      2.087911
  C      -4.665195     -2.372254      1.808409
  C      -5.935670     -1.898623      1.461991
  C      -6.090209     -0.517753      1.315218
  N      -5.127027      0.374998      1.533782
  C      -3.900842     -0.063448      1.919611
  C      -3.633790     -1.456192      2.005265
  C      -2.845930     -3.268235      5.504451
  C      -2.598475     -5.639110      9.063060
  C      -3.900510     -6.073573      8.414353
  O      -4.130374     -7.251468      8.138003
  N      -4.761040     -5.034927      8.153087
  C      -5.969366     -5.053569      7.439652
  C      -6.492475     -6.200433      6.816045
  C      -7.649897     -6.104073      6.045253
  C      -8.264715     -4.873511      5.877319
  F      -9.388020     -4.803246      5.110360
  C      -7.793972     -3.721006      6.515249
  C      -8.388852     -2.368211      6.341426
  O      -8.462895     -1.604156      7.303997
  C      -8.807226     -1.924359      4.949161
  C      -8.198745     -0.594849      4.556915
  C      -8.958182      0.365044      3.879911
  C      -8.313274      1.540473      3.488793
  N      -7.030330      1.812663      3.718147
  C      -6.275849      0.897154      4.374316
  C      -6.854824     -0.327237      4.806907
  C      -6.654592     -3.838890      7.319255
  H     -10.686561      1.784389      5.817300
  H     -10.683417      0.426043      6.971581
  H     -11.602576      1.925937      7.333391
  H      -8.608127      0.328737      7.594092
  H      -6.708180     -0.495712      8.496860
  H      -4.451667     -0.104142      9.444610
  H      -5.077492      6.560335      8.889461
  H      -6.682548      5.799488      8.796259
  H      -7.466413      5.258323      6.584010
  H      -6.990676      4.145935      4.376252
  H      -3.222148      5.116709      7.428198
  H      -7.472161      3.725983      8.529302
  H      -2.056501     -0.275067      9.427678
  H      -2.383810     -1.702900     10.423496
  H      -0.773965     -1.490177      9.664767
  H      -0.502733     -2.235983      7.649655
  H       0.524634     -3.381914      6.021103
  H       0.417386     -4.519002      3.804356
  H      -3.542183     -4.199900      1.551898
  H      -5.302771     -4.432009      1.783112
  H      -6.774300     -2.578586      1.310595
  H      -7.060081     -0.104097      1.018426
  H      -2.650245     -1.824559      2.295696
  H      -3.773918     -2.941458      5.966105
  H      -2.211626     -6.467234      9.666923
  H      -1.863478     -5.417016      8.273739
  H      -2.713304     -4.744424      9.689627
  H      -4.414561     -4.096353      8.369929
  H      -5.979290     -7.151406      6.930258
  H      -8.071802     -6.984523      5.559984
  H      -9.907112     -1.847224      4.940375
  H      -8.533492     -2.690528      4.210292
  H     -10.014268      0.203112      3.659737
  H      -8.874908      2.317963      2.957538
  H      -6.246936     -1.085908      5.298938
  H      -6.268457     -2.941658      7.806160
  N      -2.260617      3.667280      2.119400
  H      -2.123803      4.579315      2.562652
  H      -2.684219      3.823252      1.200683
  H      -1.335421      3.262762      1.953957
  N      -4.987180      3.280009      2.170823
  N      -5.609346      3.771071      1.360208
