76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.284964406412
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  N      -0.724347     -3.234638      4.955099
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.363005276990
  N      -3.619736     -3.684346      3.278484
  C      -3.320912     -4.350262      2.008919
  C      -2.671920     -5.700913      2.311539
  N      -3.458411     -6.407832      3.359777
  C      -4.696136     -6.993533      2.762389
  C      -5.878933     -6.604883      3.655167
  N      -5.687916     -5.230982      4.087946
  Mo     -3.863444     -4.858282      4.865316
  N      -2.441760     -5.993995      5.761142
  C      -1.660515     -6.919125      4.949543
  C      -2.642457     -7.504824      3.943483
  H      -1.252662     -7.729632      5.565823
  H      -0.821029     -6.411863      4.451087
  H      -3.320130     -8.177091      4.483985
  H      -2.125537     -8.067570      3.154711
  H      -6.835513     -6.749018      3.140580
  H      -5.884175     -7.233019      4.561735
  H      -4.838866     -6.596090      1.753102
  H      -4.610848     -8.082222      2.676795
  H      -2.628804     -3.743242      1.411150
  H      -4.246594     -4.482530      1.427286
  H      -1.657465     -5.529448      2.686934
  H      -2.606370     -6.311033      1.400566
  C      -4.059553     -2.399559      3.219355
  C      -4.420272     -1.782996      1.997003
  C      -4.862247     -0.481118      1.922100
  Cl     -5.336642      0.116724      0.377734
  C      -4.896809      0.357076      3.078849
  C      -5.385645      1.745380      3.036815
  O      -6.174757      2.180082      2.206177
  C      -4.872137      2.735954      4.079730
  O      -3.944899      2.562732      4.835011
  C      -4.512695     -0.218472      4.280676
  C      -4.154300     -1.573388      4.407214
  C      -3.984874     -2.066848      5.725416
  O      -3.951705     -3.304554      6.011280
  C      -6.593572     -4.248978      3.820542
  C      -6.763909     -3.242441      4.803348
  C      -7.567208     -2.138266      4.621144
  Cl     -7.618700     -0.973138      5.892351
  C      -8.306880     -1.966401      3.419304
  C      -9.116597     -0.777424      3.133958
  O      -9.478967      0.052807      3.963142
  C      -9.489557     -0.484741      1.684324
  O      -8.845747     -0.807590      0.713275
  C      -8.237182     -3.019782      2.500974
  C      -7.411174     -4.129724      2.650741
  C      -7.384574     -5.037723      1.489310
  O      -8.307449     -5.193222      0.712381
  C      -2.060798     -5.800948      7.046556
  C      -0.733614     -5.997619      7.483121
  C      -0.353159     -5.747844      8.788196
  Cl      1.314990     -5.930218      9.172844
  C      -1.292879     -5.311288      9.767810
  C      -0.901547     -4.998275     11.153206
  O       0.087819     -5.443428     11.723690
  C      -1.756134     -3.998466     11.927648
  O      -2.572958     -3.246245     11.448919
  C      -2.625503     -5.212977      9.364165
  C      -3.029291     -5.445932      8.048252
  C      -4.420580     -5.537646      7.721455
  O      -4.856000     -5.627541      6.554399
  H      -4.392436     -2.334680      1.068147
  H      -5.431822      3.693550      4.031455
  H      -4.548498      0.370298      5.187527
  H      -3.954932     -1.352558      6.554454
  H      -6.299224     -3.383117      5.772580
  H     -10.386979      0.165285      1.613040
  H      -8.829175     -2.978356      1.594959
  H      -6.420039     -5.550301      1.304203
  H       0.035186     -6.298723      6.783894
  H      -1.493352     -3.987646     13.005857
  H      -3.386892     -4.961805     10.091589
  H      -5.137754     -5.592204      8.553828
  N      -1.955671     -3.897227      4.908732
  N      -0.815713     -3.313820      4.932423
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.411732084208
  N      -3.614412     -3.668998      3.265443
  C      -3.316940     -4.348345      2.000338
  C      -2.665886     -5.700109      2.306876
  N      -3.449713     -6.410838      3.359878
  C      -4.693422     -6.997756      2.764824
  C      -5.877260     -6.607953      3.656281
  N      -5.694535     -5.228311      4.087469
  Mo     -3.853686     -4.852246      4.866338
  N      -2.425344     -6.007370      5.772137
  C      -1.650074     -6.932760      4.953057
  C      -2.633006     -7.510401      3.945825
  H      -1.244724     -7.747856      5.566938
  H      -0.807054     -6.426852      4.454697
  H      -3.313249     -8.181194      4.485770
  H      -2.118831     -8.074180      3.153921
  H      -6.834395     -6.756717      3.141194
  H      -5.880202     -7.236688      4.563481
  H      -4.837485     -6.601460      1.754125
  H      -4.604653     -8.087806      2.681248
  H      -2.625045     -3.743833      1.397013
  H      -4.243799     -4.486578      1.419206
  H      -1.650064     -5.528452      2.680301
  H      -2.603031     -6.313203      1.395943
  C      -4.056199     -2.382675      3.209565
  C      -4.419274     -1.770013      1.984178
  C      -4.865464     -0.467317      1.906593
  Cl     -5.341611      0.117749      0.355459
  C      -4.901923      0.375181      3.061337
  C      -5.394308      1.763709      3.024547
  O      -6.187873      2.204403      2.197439
  C      -4.884249      2.763118      4.066979
  O      -3.951472      2.599953      4.824069
  C      -4.514446     -0.199966      4.266406
  C      -4.152938     -1.553650      4.398577
  C      -3.986022     -2.037349      5.725405
  O      -3.949832     -3.277907      6.028036
  C      -6.605248     -4.246073      3.819551
  C      -6.779026     -3.238183      4.803677
  C      -7.585054     -2.135038      4.619155
  Cl     -7.635305     -0.972423      5.896599
  C      -8.324182     -1.961821      3.414027
  C      -9.136401     -0.774836      3.120519
  O      -9.509167      0.061812      3.943336
  C      -9.505860     -0.477270      1.666854
  O      -8.854689     -0.794507      0.693431
  C      -8.250424     -3.016975      2.495323
  C      -7.422195     -4.128631      2.646699
  C      -7.387312     -5.038861      1.487509
  O      -8.309146     -5.199672      0.701269
  C      -2.045398     -5.816872      7.059717
  C      -0.718011     -6.021710      7.497532
  C      -0.338398     -5.773640      8.805590
  Cl      1.331554     -5.967747      9.184576
  C      -1.275570     -5.331247      9.787468
  C      -0.890334     -5.020770     11.176200
  O       0.095380     -5.470469     11.757224
  C      -1.739655     -4.015692     11.956351
  O      -2.553326     -3.251098     11.481055
  C      -2.609156     -5.224627      9.378827
  C      -3.013286     -5.454774      8.062165
  C      -4.406111     -5.537234      7.737931
  O      -4.849046     -5.625685      6.567285
  H      -4.389938     -2.328009      1.055879
  H      -5.452248      3.718892      4.015356
  H      -4.552166      0.392513      5.173777
  H      -3.959235     -1.315819      6.549537
  H      -6.312934     -3.378346      5.773913
  H     -10.405704      0.173997      1.595158
  H      -8.840923     -2.975772      1.585832
  H      -6.418171     -5.550523      1.308045
  H       0.050728     -6.327718      6.796220
  H      -1.475174     -4.012212     13.037073
  H      -3.372225     -4.968804     10.106714
  H      -5.123284     -5.588473      8.572424
  N      -1.931514     -3.894398      4.907548
  N      -0.924568     -3.373695      4.924322
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.423233055918
  N      -3.611324     -3.644031      3.230924
  C      -3.326525     -4.348708      1.976386
  C      -2.661042     -5.689698      2.291922
  N      -3.426930     -6.408139      3.357005
  C      -4.682274     -6.993618      2.771448
  C      -5.861135     -6.603801      3.664324
  N      -5.699440     -5.218467      4.097995
  Mo     -3.832621     -4.824217      4.863904
  N      -2.410896     -6.018603      5.795775
  C      -1.631686     -6.930180      4.963174
  C      -2.604975     -7.504160      3.948610
  H      -1.223293     -7.750644      5.570995
  H      -0.783940     -6.417570      4.471953
  H      -3.289700     -8.176297      4.482281
  H      -2.090081     -8.069028      3.154851
  H      -6.820033     -6.766445      3.152396
  H      -5.856828     -7.237667      4.569399
  H      -4.828274     -6.595238      1.760108
  H      -4.587650     -8.085163      2.686584
  H      -2.643514     -3.750612      1.352481
  H      -4.257311     -4.504500      1.401769
  H      -1.642203     -5.511561      2.657268
  H      -2.601471     -6.311515      1.384063
  C      -4.047921     -2.355702      3.169882
  C      -4.406823     -1.754737      1.935836
  C      -4.854960     -0.451455      1.845481
  Cl     -5.320017      0.110791      0.279065
  C      -4.897608      0.402203      2.991665
  C      -5.398886      1.787572      2.956087
  O      -6.198038      2.230131      2.133187
  C      -4.892576      2.807456      3.989109
  O      -3.943795      2.672155      4.734288
  C      -4.510100     -0.165413      4.204079
  C      -4.149999     -1.517502      4.354013
  C      -4.002361     -1.981124      5.693967
  O      -3.954714     -3.218331      6.028072
  C      -6.628855     -4.248859      3.841763
  C      -6.821327     -3.252855      4.838005
  C      -7.645515     -2.161634      4.660727
  Cl     -7.712813     -1.016954      5.959588
  C      -8.377160     -1.978831      3.449277
  C      -9.199666     -0.799985      3.150947
  O      -9.607900      0.026447      3.970219
  C      -9.537934     -0.469268      1.691442
  O      -8.847645     -0.734948      0.727447
  C      -8.279834     -3.022012      2.517195
  C      -7.442023     -4.130193      2.663728
  C      -7.370265     -5.023563      1.495348
  O      -8.268931     -5.178840      0.677117
  C      -2.036126     -5.843124      7.086519
  C      -0.712577     -6.074941      7.530018
  C      -0.336465     -5.838202      8.843165
  Cl      1.334223     -6.060569      9.217175
  C      -1.267200     -5.382602      9.826257
  C      -0.896469     -5.098148     11.224010
  O       0.069341     -5.575968     11.820781
  C      -1.729259     -4.084542     12.018852
  O      -2.516983     -3.284123     11.554159
  C      -2.596705     -5.240526      9.404623
  C      -2.998726     -5.456951      8.085146
  C      -4.390981     -5.510887      7.758217
  O      -4.840157     -5.591755      6.586173
  H      -4.374333     -2.328659      1.013081
  H      -5.474361      3.758920      3.926143
  H      -4.555086      0.437518      5.108396
  H      -3.984354     -1.245272      6.507358
  H      -6.343157     -3.391593      5.804609
  H     -10.436738      0.189784      1.617864
  H      -8.856998     -2.971333      1.596158
  H      -6.389558     -5.528027      1.334199
  H       0.055058     -6.391338      6.826542
  H      -1.462763     -4.103232     13.103053
  H      -3.361877     -4.974460     10.131964
  H      -5.112468     -5.552395      8.592149
  N      -1.865971     -3.877358      4.898112
  N      -0.893647     -3.371981      4.904693
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.431296641528
  N      -3.611557     -3.617485      3.195617
  C      -3.336748     -4.347278      1.954165
  C      -2.655782     -5.676749      2.277628
  N      -3.402033     -6.405341      3.353252
  C      -4.671771     -6.988921      2.782776
  C      -5.844633     -6.598434      3.679168
  N      -5.703290     -5.208267      4.111383
  Mo     -3.810572     -4.794741      4.859928
  N      -2.397350     -6.031645      5.819277
  C      -1.613732     -6.926046      4.971222
  C      -2.575694     -7.496367      3.948870
  H      -1.200612     -7.752475      5.570314
  H      -0.762895     -6.404775      4.489188
  H      -3.265030     -8.170899      4.474581
  H      -2.060232     -8.061178      3.153216
  H      -6.805268     -6.776346      3.171798
  H      -5.832901     -7.235378      4.583451
  H      -4.820623     -6.590083      1.770912
  H      -4.571563     -8.081412      2.697456
  H      -2.663475     -3.756460      1.309717
  H      -4.269983     -4.520439      1.385552
  H      -1.634441     -5.492310      2.635761
  H      -2.598207     -6.305817      1.372382
  C      -4.048494     -2.330116      3.129480
  C      -4.404626     -1.740356      1.887271
  C      -4.860010     -0.438959      1.786051
  Cl     -5.312240      0.105244      0.206370
  C      -4.916874      0.421895      2.924927
  C      -5.432950      1.800507      2.893307
  O      -6.234420      2.244687      2.072253
  C      -4.940805      2.836028      3.925959
  O      -3.986164      2.724393      4.668528
  C      -4.529715     -0.137735      4.143745
  C      -4.161645     -1.485775      4.309027
  C      -4.027188     -1.928366      5.659259
  O      -3.961976     -3.157867      6.026297
  C      -6.644454     -4.247449      3.865250
  C      -6.828995     -3.247593      4.862058
  C      -7.655774     -2.158442      4.685321
  Cl     -7.709464     -1.010067      5.987679
  C      -8.393518     -1.974581      3.476160
  C      -9.214855     -0.799544      3.166539
  O      -9.634536      0.035687      3.972648
  C      -9.540203     -0.457598      1.701444
  O      -8.841699     -0.716925      0.740780
  C      -8.297987     -3.017943      2.543221
  C      -7.463389     -4.130706      2.688608
  C      -7.378634     -5.022152      1.522348
  O      -8.263340     -5.171959      0.685302
  C      -2.027404     -5.871441      7.111546
  C      -0.708663     -6.132430      7.561823
  C      -0.337570     -5.907270      8.879262
  Cl      1.332355     -6.159537      9.252642
  C      -1.261221     -5.438394      9.862881
  C      -0.906468     -5.181923     11.268284
  O       0.039805     -5.685809     11.877823
  C      -1.722676     -4.160844     12.078639
  O      -2.489945     -3.331883     11.628071
  C      -2.584479     -5.258909      9.429097
  C      -2.984052     -5.460394      8.106605
  C      -4.375390     -5.483177      7.777870
  O      -4.832202     -5.555774      6.606565
  H      -4.364128     -2.327953      0.970637
  H      -5.545611      3.776417      3.860168
  H      -4.585829      0.474397      5.044740
  H      -4.022943     -1.177997      6.460970
  H      -6.328077     -3.377751      5.819653
  H     -10.443825      0.199661      1.625578
  H      -8.871438     -2.960774      1.617305
  H      -6.397555     -5.537696      1.379323
  H       0.057206     -6.458775      6.857518
  H      -1.462205     -4.210780     13.166446
  H      -3.350090     -4.980538     10.155318
  H      -5.100304     -5.512755      8.611612
  N      -1.795038     -3.863258      4.888925
  N      -0.805044     -3.346950      4.885809
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.434784088146
  N      -3.607736     -3.601249      3.168248
  C      -3.342787     -4.348593      1.939265
  C      -2.648136     -5.665018      2.270225
  N      -3.381159     -6.397253      3.350325
  C      -4.659797     -6.977791      2.793637
  C      -5.826440     -6.590782      3.695394
  N      -5.700726     -5.200651      4.124834
  Mo     -3.791153     -4.769892      4.856996
  N      -2.390087     -6.041287      5.838477
  C      -1.594860     -6.905552      4.972687
  C      -2.547646     -7.479557      3.944918
  H      -1.164092     -7.734547      5.555731
  H      -0.753517     -6.363698      4.498883
  H      -3.235233     -8.162310      4.462359
  H      -2.027587     -8.037849      3.148313
  H      -6.787489     -6.782808      3.194107
  H      -5.807426     -7.226652      4.600428
  H      -4.811031     -6.577667      1.782999
  H      -4.556974     -8.069191      2.705821
  H      -2.680163     -3.765993      1.276643
  H      -4.278352     -4.534698      1.379520
  H      -1.627285     -5.472953      2.625733
  H      -2.587387     -6.298686      1.368336
  C      -4.046771     -2.317692      3.090747
  C      -4.397566     -1.741419      1.839479
  C      -4.859984     -0.444200      1.723885
  Cl     -5.295792      0.089435      0.135205
  C      -4.938655      0.422972      2.853693
  C      -5.474106      1.790698      2.814332
  O      -6.263479      2.227909      1.977930
  C      -5.015735      2.835406      3.856105
  O      -4.063819      2.747595      4.604263
  C      -4.556609     -0.123233      4.080017
  C      -4.174366     -1.465286      4.260890
  C      -4.046968     -1.885688      5.616712
  O      -3.966281     -3.102085      6.015195
  C      -6.647754     -4.245661      3.890958
  C      -6.813189     -3.240377      4.886472
  C      -7.636104     -2.149010      4.713230
  Cl     -7.673257     -0.991838      6.011090
  C      -8.386365     -1.965074      3.514080
  C      -9.202707     -0.790091      3.206067
  O      -9.614603      0.052643      4.008551
  C      -9.529808     -0.442790      1.740833
  O      -8.830428     -0.694190      0.779484
  C      -8.304067     -3.008338      2.580686
  C      -7.477334     -4.127139      2.720750
  C      -7.392057     -5.012892      1.552766
  O      -8.263888     -5.140406      0.698455
  C      -2.024462     -5.892459      7.129588
  C      -0.711690     -6.179280      7.588333
  C      -0.347088     -5.963970      8.907636
  Cl      1.318778     -6.239253      9.291845
  C      -1.266435     -5.485718      9.889048
  C      -0.925150     -5.260860     11.299471
  O       0.011811     -5.781644     11.909303
  C      -1.738756     -4.249348     12.127249
  O      -2.494674     -3.402403     11.693385
  C      -2.581249     -5.272597      9.446442
  C      -2.977191     -5.459689      8.120687
  C      -4.367582     -5.453313      7.790967
  O      -4.831809     -5.517060      6.622875
  H      -4.345481     -2.340163      0.932280
  H      -5.639894      3.760878      3.778974
  H      -4.626503      0.497934      4.973172
  H      -4.063281     -1.120383      6.404022
  H      -6.288917     -3.364100      5.830979
  H     -10.426541      0.222764      1.673640
  H      -8.877357     -2.942622      1.655771
  H      -6.419932     -5.545601      1.422668
  H       0.052524     -6.511252      6.887256
  H      -1.478670     -4.325634     13.212557
  H      -3.344060     -4.981350     10.169374
  H      -5.092959     -5.465982      8.624619
  N      -1.743350     -3.848878      4.890743
  N      -0.756469     -3.329668      4.883919
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.436655855652
  N      -3.600779     -3.590973      3.150712
  C      -3.347709     -4.349129      1.929320
  C      -2.645371     -5.655129      2.265731
  N      -3.372098     -6.383700      3.348295
  C      -4.655589     -6.959495      2.803602
  C      -5.812522     -6.578651      3.715338
  N      -5.695846     -5.190967      4.143079
  Mo     -3.775354     -4.746741      4.857828
  N      -2.391188     -6.047598      5.853718
  C      -1.585554     -6.881892      4.970872
  C      -2.533099     -7.460202      3.939797
  H      -1.133514     -7.712607      5.534932
  H      -0.758241     -6.317231      4.502177
  H      -3.215877     -8.151959      4.451389
  H      -2.006830     -8.011661      3.143033
  H      -6.775509     -6.782331      3.222882
  H      -5.783774     -7.213353      4.620931
  H      -4.812406     -6.555706      1.795667
  H      -4.554091     -8.050118      2.710257
  H      -2.694017     -3.774928      1.250919
  H      -4.287534     -4.541610      1.379762
  H      -1.625799     -5.456491      2.620453
  H      -2.580284     -6.292522      1.366849
  C      -4.035791     -2.308585      3.057126
  C      -4.381231     -1.746363      1.797046
  C      -4.844092     -0.452150      1.664672
  Cl     -5.264616      0.070616      0.068913
  C      -4.935564      0.426043      2.783972
  C      -5.485613      1.785960      2.729673
  O      -6.265510      2.210628      1.878700
  C      -5.055385      2.840663      3.773480
  O      -4.103905      2.777049      4.523055
  C      -4.557978     -0.104872      4.017425
  C      -4.169510     -1.443259      4.213822
  C      -4.049376     -1.844844      5.572850
  O      -3.962515     -3.048194      5.996518
  C      -6.649135     -4.243104      3.918168
  C      -6.830405     -3.251383      4.924619
  C      -7.663559     -2.168013      4.758182
  Cl     -7.728913     -1.024439      6.067158
  C      -8.403961     -1.974848      3.556557
  C      -9.223503     -0.802763      3.254878
  O      -9.652970      0.025575      4.062521
  C      -9.525681     -0.432286      1.789893
  O      -8.808273     -0.662176      0.837724
  C      -8.306607     -3.004900      2.610989
  C      -7.476053     -4.120381      2.745577
  C      -7.367201     -4.985064      1.564782
  O      -8.216767     -5.091884      0.686555
  C      -2.025725     -5.906774      7.142441
  C      -0.718948     -6.218292      7.607151
  C      -0.356480     -6.012616      8.926341
  Cl      1.304590     -6.309314      9.318560
  C      -1.270357     -5.524105      9.907386
  C      -0.936196     -5.330609     11.322182
  O      -0.009189     -5.873422     11.926968
  C      -1.746173     -4.331097     12.169001
  O      -2.492632     -3.467703     11.754839
  C      -2.577075     -5.280043      9.460140
  C      -2.971831     -5.452907      8.131781
  C      -4.361576     -5.414161      7.804077
  O      -4.834652     -5.468887      6.641041
  H      -4.323628     -2.356413      0.899345
  H      -5.706469      3.745881      3.696544
  H      -4.636564      0.525555      4.901787
  H      -4.082082     -1.065314      6.346047
  H      -6.307394     -3.380223      5.867622
  H     -10.435275      0.212901      1.717835
  H      -8.867559     -2.928242      1.680351
  H      -6.401996     -5.531276      1.456340
  H       0.042894     -6.556240      6.908370
  H      -1.494989     -4.443012     13.252119
  H      -3.334924     -4.974894     10.180632
  H      -5.083558     -5.405431      8.640486
  N      -1.707991     -3.837125      4.899291
  N      -0.722270     -3.315341      4.891480
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.437747234756
  N      -3.591839     -3.587545      3.141436
  C      -3.338924     -4.347968      1.922406
  C      -2.629629     -5.645309      2.262630
  N      -3.357110     -6.371522      3.342770
  C      -4.640673     -6.946382      2.803248
  C      -5.793922     -6.574566      3.721857
  N      -5.681493     -5.190326      4.152518
  Mo     -3.760577     -4.734287      4.858717
  N      -2.393428     -6.055723      5.865339
  C      -1.574622     -6.861556      4.970012
  C      -2.513698     -7.444064      3.932828
  H      -1.102178     -7.692836      5.516282
  H      -0.761691     -6.273070      4.507670
  H      -3.191016     -8.146294      4.437133
  H      -1.976411     -7.987132      3.137711
  H      -6.757808     -6.785157      3.233402
  H      -5.759188     -7.210866      4.626316
  H      -4.801153     -6.537886      1.798318
  H      -4.539491     -8.036493      2.702244
  H      -2.692137     -3.775541      1.236038
  H      -4.280017     -4.546531      1.377350
  H      -1.613732     -5.438051      2.622480
  H      -2.553750     -6.284086      1.365466
  C      -4.035919     -2.309227      3.030040
  C      -4.373481     -1.761807      1.760321
  C      -4.847219     -0.474663      1.609433
  Cl     -5.238337      0.036268      0.003369
  C      -4.968573      0.412260      2.719995
  C      -5.542350      1.761778      2.646593
  O      -6.310349      2.167678      1.776480
  C      -5.157362      2.826265      3.697053
  O      -4.200178      2.799593      4.440625
  C      -4.600259     -0.102297      3.962172
  C      -4.192662     -1.433220      4.173102
  C      -4.076017     -1.819529      5.534495
  O      -3.970743     -3.011623      5.974149
  C      -6.635223     -4.241163      3.941613
  C      -6.788880     -3.242674      4.945760
  C      -7.610456     -2.150039      4.786906
  Cl     -7.641838     -0.996260      6.087372
  C      -8.368596     -1.954154      3.597467
  C      -9.180124     -0.774229      3.304166
  O      -9.596587      0.056257      4.115947
  C      -9.502269     -0.410969      1.842385
  O      -8.783546     -0.623336      0.888072
  C      -8.296641     -2.987815      2.653815
  C      -7.478357     -4.112654      2.780599
  C      -7.394162     -4.978032      1.598264
  O      -8.236850     -5.043772      0.710228
  C      -2.029818     -5.921158      7.153387
  C      -0.728541     -6.250019      7.624939
  C      -0.369582     -6.054303      8.944912
  Cl      1.287071     -6.365077      9.344587
  C      -1.282767     -5.561507      9.925616
  C      -0.957154     -5.396938     11.345936
  O      -0.037749     -5.957593     11.945203
  C      -1.768078     -4.411534     12.208619
  O      -2.496483     -3.526535     11.810289
  C      -2.581969     -5.294685      9.472445
  C      -2.972434     -5.454006      8.140639
  C      -4.360630     -5.388031      7.812192
  O      -4.838561     -5.434105      6.652349
  H      -4.297187     -2.378727      0.869448
  H      -5.827185      3.715501      3.602759
  H      -4.698072      0.534310      4.839563
  H      -4.131144     -1.029356      6.296566
  H      -6.244345     -3.369291      5.876917
  H     -10.393691      0.259870      1.786922
  H      -8.867678     -2.906186      1.730138
  H      -6.443924     -5.546594      1.486896
  H       0.034189     -6.590030      6.928783
  H      -1.514309     -4.544493     13.288411
  H      -3.338177     -4.980287     10.189792
  H      -5.079714     -5.361791      8.650985
  N      -1.688934     -3.826305      4.920522
  N      -0.706815     -3.297652      4.919154
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.438625859158
  N      -3.585590     -3.582516      3.140378
  C      -3.333423     -4.342590      1.919810
  C      -2.622569     -5.635864      2.261480
  N      -3.354227     -6.356852      3.339800
  C      -4.637562     -6.929284      2.804326
  C      -5.783932     -6.566806      3.733715
  N      -5.670166     -5.185612      4.168545
  Mo     -3.749818     -4.721340      4.864876
  N      -2.400602     -6.062056      5.874818
  C      -1.575023     -6.847794      4.968726
  C      -2.510324     -7.430518      3.928167
  H      -1.085999     -7.680141      5.498709
  H      -0.774593     -6.240865      4.509173
  H      -3.184388     -8.139096      4.427738
  H      -1.965443     -7.968270      3.134406
  H      -6.750750     -6.780435      3.251849
  H      -5.740708     -7.206728      4.635518
  H      -4.805094     -6.513366      1.803774
  H      -4.538301     -8.018936      2.692881
  H      -2.691504     -3.770867      1.228496
  H      -4.276631     -4.543172      1.378929
  H      -1.609557     -5.423257      2.626424
  H      -2.538472     -6.276217      1.366036
  C      -4.033844     -2.305380      3.011153
  C      -4.362881     -1.770391      1.732888
  C      -4.839988     -0.487151      1.564269
  Cl     -5.205637      0.011530     -0.050790
  C      -4.983235      0.409155      2.666192
  C      -5.572263      1.752023      2.574867
  O      -6.320472      2.147396      1.683506
  C      -5.221321      2.823048      3.629205
  O      -4.276404      2.810575      4.388574
  C      -4.624453     -0.091330      3.915909
  C      -4.206275     -1.416983      4.140346
  C      -4.095390     -1.792246      5.504055
  O      -3.978625     -2.977103      5.952725
  C      -6.625488     -4.236086      3.964068
  C      -6.778157     -3.240043      4.970794
  C      -7.596049     -2.144316      4.814900
  Cl     -7.626558     -0.993802      6.117366
  C      -8.353271     -1.942965      3.625457
  C      -9.160824     -0.758848      3.333632
  O      -9.570929      0.073768      4.145823
  C      -9.466219     -0.388759      1.870629
  O      -8.756875     -0.632291      0.916986
  C      -8.283877     -2.974134      2.679297
  C      -7.470588     -4.102795      2.804293
  C      -7.390298     -4.962984      1.617046
  O      -8.228882     -5.014034      0.724388
  C      -2.033030     -5.932213      7.161779
  C      -0.735606     -6.278021      7.633766
  C      -0.373051     -6.091890      8.953363
  Cl      1.280348     -6.419182      9.351031
  C      -1.281297     -5.593905      9.937733
  C      -0.957573     -5.454484     11.361832
  O      -0.040199     -6.027702     11.951741
  C      -1.763019     -4.477422     12.238939
  O      -2.494191     -3.588145     11.856038
  C      -2.574765     -5.304599      9.484243
  C      -2.966901     -5.451433      8.151014
  C      -4.354156     -5.355631      7.826929
  O      -4.839871     -5.392475      6.670879
  H      -4.273899     -2.392998      0.847268
  H      -5.929702      3.684049      3.553224
  H      -4.735937      0.551173      4.787666
  H      -4.168944     -0.994766      6.257831
  H      -6.232726     -3.369759      5.901008
  H     -10.381543      0.248201      1.798615
  H      -8.852829     -2.887896      1.754517
  H      -6.460757     -5.566904      1.522911
  H       0.024708     -6.622221      6.936738
  H      -1.527800     -4.645258     13.318457
  H      -3.326457     -4.979321     10.201764
  H      -5.066604     -5.310044      8.671076
  N      -1.681553     -3.815860      4.945365
  N      -0.704306     -3.281645      4.950678
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.439463513162
  N      -3.581123     -3.579261      3.144087
  C      -3.328017     -4.338621      1.920408
  C      -2.621890     -5.632455      2.263952
  N      -3.362754     -6.344317      3.340373
  C      -4.644153     -6.912296      2.804943
  C      -5.780550     -6.560970      3.747913
  N      -5.663602     -5.181932      4.188040
  Mo     -3.744552     -4.709687      4.874450
  N      -2.414922     -6.067138      5.883545
  C      -1.589391     -6.845298      4.970918
  C      -2.524964     -7.424192      3.929458
  H      -1.090854     -7.679414      5.489148
  H      -0.796901     -6.228310      4.510751
  H      -3.200923     -8.132581      4.426539
  H      -1.976479     -7.961842      3.137990
  H      -6.751582     -6.775904      3.275888
  H      -5.725003     -7.206175      4.645379
  H      -4.820841     -6.485238      1.810428
  H      -4.546977     -8.000917      2.679849
  H      -2.686805     -3.767542      1.228569
  H      -4.272754     -4.537286      1.381395
  H      -1.611390     -5.418526      2.635459
  H      -2.531646     -6.275701      1.371305
  C      -4.023716     -2.299304      2.996134
  C      -4.340002     -1.773322      1.710084
  C      -4.807554     -0.488652      1.524182
  Cl     -5.150847     -0.002098     -0.098896
  C      -4.960533      0.419008      2.616497
  C      -5.550868      1.761136      2.506826
  O      -6.280123      2.151652      1.598091
  C      -5.231840      2.832317      3.569571
  O      -4.276944      2.844397      4.316775
  C      -4.615505     -0.071285      3.873218
  C      -4.201412     -1.395597      4.110979
  C      -4.104481     -1.763796      5.477338
  O      -3.988792     -2.946207      5.928650
  C      -6.626982     -4.238112      3.982592
  C      -6.836702     -3.275614      5.011526
  C      -7.675794     -2.194771      4.862214
  Cl     -7.780149     -1.088125      6.197665
  C      -8.396607     -1.973517      3.653419
  C      -9.216666     -0.795126      3.366926
  O      -9.668351      0.006299      4.188030
  C      -9.472915     -0.390772      1.904012
  O      -8.711516     -0.578926      0.978124
  C      -8.279633     -2.979074      2.685396
  C      -7.449055     -4.095865      2.806423
  C      -7.326442     -4.923377      1.598301
  O      -8.136738     -4.951865      0.678714
  C      -2.037958     -5.938397      7.168716
  C      -0.743059     -6.300761      7.635383
  C      -0.370200     -6.122028      8.953230
  Cl      1.280634     -6.469078      9.340618
  C      -1.268284     -5.615048      9.943836
  C      -0.938576     -5.493657     11.369118
  O      -0.025261     -6.082965     11.949211
  C      -1.737764     -4.525617     12.261192
  O      -2.453222     -3.617748     11.892004
  C      -2.557902     -5.304405      9.495239
  C      -2.957764     -5.441673      8.162925
  C      -4.344262     -5.313129      7.847789
  O      -4.839967     -5.341612      6.696125
  H      -4.246547     -2.400879      0.828455
  H      -5.948394      3.686168      3.485322
  H      -4.734540      0.576874      4.740174
  H      -4.193251     -0.962448      6.225627
  H      -6.327486     -3.425153      5.958093
  H     -10.388463      0.244514      1.814682
  H      -8.824154     -2.882215      1.746932
  H      -6.395814     -5.527612      1.519056
  H       0.010940     -6.652850      6.935002
  H      -1.496532     -4.706735     13.337723
  H      -3.301670     -4.965653     10.215421
  H      -5.046679     -5.244780      8.699223
  N      -1.688324     -3.807637      4.972609
  N      -0.712405     -3.266351      4.985274
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.440253804351
  N      -3.567902     -3.581035      3.139633
  C      -3.290343     -4.338322      1.916966
  C      -2.590323     -5.632744      2.269337
  N      -3.351572     -6.339489      3.334217
  C      -4.627281     -6.900865      2.782097
  C      -5.766935     -6.562776      3.726248
  N      -5.649447     -5.188366      4.184370
  Mo     -3.737048     -4.707668      4.874331
  N      -2.425571     -6.074403      5.890396
  C      -1.598912     -6.855964      4.981117
  C      -2.529070     -7.427750      3.932468
  H      -1.103884     -7.692758      5.498262
  H      -0.803779     -6.238498      4.525265
  H      -3.216102     -8.130343      4.422543
  H      -1.975673     -7.969345      3.147081
  H      -6.738011     -6.771803      3.251801
  H      -5.710031     -7.219821      4.614906
  H      -4.799728     -6.458344      1.793783
  H      -4.528897     -7.987438      2.639833
  H      -2.640426     -3.763148      1.237490
  H      -4.226445     -4.538325      1.363728
  H      -1.586538     -5.418407      2.658823
  H      -2.485367     -6.277762      1.379818
  C      -4.019959     -2.304980      2.972277
  C      -4.318435     -1.790454      1.677035
  C      -4.792298     -0.510243      1.472274
  Cl     -5.106074     -0.040455     -0.161849
  C      -4.975842      0.404535      2.554006
  C      -5.576087      1.740943      2.423331
  O      -6.273681      2.127083      1.488156
  C      -5.304075      2.815741      3.495136
  O      -4.359785      2.849271      4.255965
  C      -4.652539     -0.074919      3.820635
  C      -4.227736     -1.392180      4.074189
  C      -4.147883     -1.752428      5.444008
  O      -4.019650     -2.932567      5.896304
  C      -6.618031     -4.243518      3.996421
  C      -6.828294     -3.301708      5.043961
  C      -7.662993     -2.214266      4.915987
  Cl     -7.764461     -1.136031      6.274761
  C      -8.379556     -1.965412      3.709766
  C      -9.192283     -0.776380      3.443070
  O      -9.650577      0.006799      4.277935
  C      -9.444981     -0.347579      1.986433
  O      -8.672023     -0.508636      1.064223
  C      -8.267204     -2.954123      2.724428
  C      -7.441972     -4.077610      2.824157
  C      -7.337576     -4.887839      1.602236
  O      -8.139396     -4.866634      0.674378
  C      -2.045770     -5.943647      7.175649
  C      -0.753482     -6.315007      7.641887
  C      -0.377452     -6.140448      8.960021
  Cl      1.270745     -6.501041      9.343427
  C      -1.271280     -5.627314      9.952094
  C      -0.941434     -5.513939     11.378380
  O      -0.031521     -6.111343     11.956084
  C      -1.737120     -4.548758     12.276454
  O      -2.446949     -3.633582     11.912933
  C      -2.557528     -5.304244      9.502722
  C      -2.958804     -5.436365      8.170224
  C      -4.343031     -5.284689      7.856308
  O      -4.840663     -5.307639      6.705161
  H      -4.204092     -2.420013      0.799231
  H      -6.055437      3.640423      3.422487
  H      -4.794403      0.576050      4.682257
  H      -4.263866     -0.951157      6.188618
  H      -6.321508     -3.471634      5.988702
  H     -10.357365      0.293436      1.903847
  H      -8.813273     -2.840133      1.788681
  H      -6.414907     -5.500374      1.504096
  H      -0.001884     -6.673002      6.941691
  H      -1.510387     -4.747891     13.353214
  H      -3.298186     -4.956664     10.222197
  H      -5.041761     -5.199987      8.709498
  N      -1.700834     -3.800198      5.002951
  N      -0.730273     -3.248952      5.030006
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.440913965035
  N      -3.562940     -3.578322      3.142256
  C      -3.253014     -4.330757      1.920919
  C      -2.559708     -5.627934      2.280733
  N      -3.341178     -6.334968      3.331368
  C      -4.610970     -6.890537      2.757163
  C      -5.759728     -6.567570      3.699151
  N      -5.642713     -5.198192      4.181463
  Mo     -3.739035     -4.709214      4.878136
  N      -2.440435     -6.082170      5.895021
  C      -1.613021     -6.872970      4.993427
  C      -2.536362     -7.433786      3.937326
  H      -1.128918     -7.712639      5.515896
  H      -0.809469     -6.260483      4.543526
  H      -3.238326     -8.127538      4.418988
  H      -1.981394     -7.980006      3.156202
  H      -6.729931     -6.764709      3.217895
  H      -5.704687     -7.240348      4.575932
  H      -4.777302     -6.429594      1.776386
  H      -4.506709     -7.973899      2.595034
  H      -2.590591     -3.747342      1.261578
  H      -4.176480     -4.531383      1.347354
  H      -1.563104     -5.415246      2.689526
  H      -2.441147     -6.272812      1.393155
  C      -4.028242     -2.308450      2.961274
  C      -4.303965     -1.799066      1.659293
  C      -4.786063     -0.522950      1.440888
  Cl     -5.063173     -0.065001     -0.204237
  C      -5.005776      0.392255      2.514708
  C      -5.607787      1.726195      2.367990
  O      -6.266716      2.119455      1.407439
  C      -5.394561      2.793806      3.460374
  O      -4.445414      2.862434      4.214219
  C      -4.712540     -0.085066      3.790547
  C      -4.275505     -1.394752      4.056039
  C      -4.214218     -1.753138      5.429005
  O      -4.066822     -2.934593      5.874151
  C      -6.614759     -4.251321      4.004537
  C      -6.813428     -3.317730      5.061087
  C      -7.632096     -2.216139      4.944491
  Cl     -7.715217     -1.152184      6.316645
  C      -8.345494     -1.946380      3.740661
  C      -9.141652     -0.743615      3.483845
  O      -9.589664      0.039297      4.324649
  C      -9.389593     -0.299593      2.030553
  O      -8.621446     -0.471809      1.105427
  C      -8.246269     -2.927637      2.746625
  C      -7.435734     -4.064050      2.834151
  C      -7.355295     -4.871713      1.608810
  O      -8.171423     -4.841558      0.692535
  C      -2.055183     -5.950196      7.180504
  C      -0.762454     -6.325875      7.640052
  C      -0.379540     -6.156309      8.958273
  Cl      1.268317     -6.528239      9.329937
  C      -1.266521     -5.641061      9.955269
  C      -0.930233     -5.530214     11.380183
  O      -0.018500     -6.130615     11.953400
  C      -1.718546     -4.565533     12.284900
  O      -2.409625     -3.633353     11.925648
  C      -2.552912     -5.310534      9.510181
  C      -2.960030     -5.437987      8.179219
  C      -4.342702     -5.268079      7.869603
  O      -4.841692     -5.284259      6.718203
  H      -4.162605     -2.423947      0.781779
  H      -6.144580      3.616619      3.359322
  H      -4.881584      0.563481      4.649436
  H      -4.360518     -0.959614      6.176006
  H      -6.305519     -3.501063      6.003727
  H     -10.303800      0.338347      1.944017
  H      -8.793216     -2.800330      1.812811
  H      -6.463627     -5.529427      1.514439
  H      -0.015069     -6.687167      6.936826
  H      -1.479670     -4.759676     13.360001
  H      -3.289364     -4.958784     10.232227
  H      -5.038414     -5.173596      8.724208
  N      -1.735266     -3.793349      5.041287
  N      -0.772284     -3.230596      5.086962
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.441688388352
  N      -3.572428     -3.571783      3.149646
  C      -3.236319     -4.321710      1.932408
  C      -2.553368     -5.622831      2.298391
  N      -3.350145     -6.328598      3.339035
  C      -4.620027     -6.872856      2.751397
  C      -5.768947     -6.566098      3.699821
  N      -5.652139     -5.202251      4.202455
  Mo     -3.748089     -4.705403      4.891528
  N      -2.457916     -6.089506      5.902725
  C      -1.637890     -6.892135      5.003898
  C      -2.563492     -7.439584      3.946432
  H      -1.166939     -7.736146      5.530898
  H      -0.824411     -6.289825      4.556749
  H      -3.279707     -8.121238      4.424657
  H      -2.016248     -7.993199      3.165043
  H      -6.740666     -6.752386      3.218037
  H      -5.710798     -7.253145      4.565287
  H      -4.787342     -6.391097      1.780662
  H      -4.512106     -7.952299      2.567280
  H      -2.559553     -3.734074      1.291756
  H      -4.147856     -4.518463      1.339218
  H      -1.560632     -5.416665      2.719678
  H      -2.429872     -6.267714      1.411601
  C      -4.042596     -2.306675      2.958629
  C      -4.289923     -1.796891      1.651392
  C      -4.767223     -0.520031      1.422671
  Cl     -5.002143     -0.065372     -0.230954
  C      -5.015508      0.394026      2.489888
  C      -5.599672      1.733331      2.332486
  O      -6.194013      2.155490      1.342209
  C      -5.433674      2.784749      3.448608
  O      -4.514792      2.842378      4.240835
  C      -4.757692     -0.087102      3.772938
  C      -4.319865     -1.393460      4.048114
  C      -4.274725     -1.750214      5.422723
  O      -4.110875     -2.931244      5.863970
  C      -6.628189     -4.258477      4.018050
  C      -6.852034     -3.335627      5.078589
  C      -7.665253     -2.230696      4.952058
  Cl     -7.782035     -1.181691      6.334322
  C      -8.349912     -1.949944      3.734576
  C      -9.137721     -0.744246      3.468750
  O      -9.591065      0.041422      4.304396
  C      -9.358907     -0.292654      2.013368
  O      -8.566649     -0.451641      1.106533
  C      -8.228013     -2.922674      2.734866
  C      -7.421678     -4.062072      2.831430
  C      -7.318688     -4.866153      1.605875
  O      -8.108750     -4.819052      0.667114
  C      -2.057696     -5.956353      7.184777
  C      -0.761932     -6.338833      7.629299
  C      -0.363667     -6.173424      8.944243
  Cl      1.285168     -6.560191      9.295796
  C      -1.235466     -5.653760      9.951371
  C      -0.883369     -5.544006     11.371579
  O       0.038664     -6.140501     11.933352
  C      -1.653510     -4.572803     12.284283
  O      -2.345555     -3.638553     11.930952
  C      -2.523703     -5.311863      9.519652
  C      -2.946244     -5.435487      8.193446
  C      -4.328827     -5.246258      7.898008
  O      -4.836641     -5.254247      6.750565
  H      -4.125899     -2.416863      0.774310
  H      -6.208952      3.585476      3.365031
  H      -4.946650      0.560068      4.629157
  H      -4.445519     -0.964057      6.171605
  H      -6.366334     -3.527311      6.031221
  H     -10.255974      0.367081      1.916677
  H      -8.752774     -2.787771      1.789245
  H      -6.430101     -5.530768      1.527133
  H      -0.024439     -6.705283      6.918606
  H      -1.415426     -4.773592     13.358049
  H      -3.249488     -4.953824     10.249497
  H      -5.016392     -5.141448      8.757852
  N      -1.772173     -3.789777      5.073677
  N      -0.813763     -3.219198      5.131139
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.442162073263
  N      -3.572119     -3.573341      3.138210
  C      -3.209080     -4.326829      1.932314
  C      -2.536631     -5.628107      2.312414
  N      -3.348569     -6.328410      3.344724
  C      -4.617994     -6.859423      2.744393
  C      -5.768894     -6.564938      3.693067
  N      -5.657259     -5.206874      4.213412
  Mo     -3.749324     -4.701122      4.894407
  N      -2.470816     -6.097439      5.911477
  C      -1.654222     -6.910124      5.017480
  C      -2.580214     -7.448049      3.956184
  H      -1.198446     -7.757719      5.551597
  H      -0.829049     -6.319287      4.576963
  H      -3.309457     -8.118215      4.431170
  H      -2.039816     -8.010105      3.176146
  H      -6.739459     -6.745910      3.208213
  H      -5.711391     -7.261858      4.550495
  H      -4.779994     -6.360964      1.781514
  H      -4.508110     -7.935549      2.543574
  H      -2.515588     -3.740643      1.307859
  H      -4.106094     -4.521019      1.317138
  H      -1.547692     -5.427755      2.744597
  H      -2.408110     -6.275581      1.428006
  C      -4.044686     -2.313637      2.934130
  C      -4.265987     -1.807717      1.620519
  C      -4.745573     -0.533978      1.379199
  Cl     -4.956100     -0.088447     -0.280671
  C      -5.024802      0.380850      2.436565
  C      -5.602032      1.719324      2.264889
  O      -6.141719      2.158386      1.250614
  C      -5.500343      2.758628      3.399644
  O      -4.596261      2.840937      4.206576
  C      -4.796154     -0.098107      3.726401
  C      -4.352662     -1.399040      4.014714
  C      -4.325596     -1.748272      5.389943
  O      -4.147725     -2.923501      5.838115
  C      -6.637701     -4.265165      4.034096
  C      -6.895285     -3.380311      5.118999
  C      -7.708839     -2.274327      5.006425
  Cl     -7.867907     -1.270611      6.418307
  C      -8.358702     -1.954567      3.780717
  C      -9.134379     -0.739823      3.528191
  O      -9.601406      0.029084      4.372003
  C      -9.313735     -0.245366      2.080893
  O      -8.505186     -0.394913      1.186847
  C      -8.211177     -2.895953      2.755261
  C      -7.406363     -4.036892      2.835794
  C      -7.275794     -4.801169      1.588290
  O      -8.022653     -4.690865      0.620106
  C      -2.060529     -5.960422      7.190321
  C      -0.764068     -6.350426      7.627963
  C      -0.357475     -6.186096      8.940135
  Cl      1.290504     -6.586487      9.282929
  C      -1.218247     -5.659004      9.951864
  C      -0.858588     -5.548544     11.368793
  O       0.062553     -6.148895     11.928189
  C      -1.625614     -4.580234     12.286532
  O      -2.317435     -3.644396     11.937788
  C      -2.505459     -5.305435      9.527067
  C      -2.936782     -5.427333      8.203790
  C      -4.317629     -5.220755      7.916393
  O      -4.829477     -5.222064      6.772214
  H      -4.081506     -2.427798      0.748005
  H      -6.292461      3.540323      3.302326
  H      -5.009788      0.549059      4.576593
  H      -4.524255     -0.965151      6.134727
  H      -6.433130     -3.601255      6.076483
  H     -10.221702      0.396131      1.969062
  H      -8.709768     -2.730638      1.800410
  H      -6.366811     -5.431988      1.490855
  H      -0.033056     -6.723190      6.914635
  H      -1.397904     -4.793646     13.359586
  H      -3.223106     -4.939412     10.260764
  H      -5.001292     -5.105309      8.777883
  N      -1.795798     -3.792226      5.093527
  N      -0.839224     -3.217172      5.161808
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.442768299152
  N      -3.564981     -3.574681      3.116891
  C      -3.174127     -4.332458      1.925534
  C      -2.511190     -5.631483      2.322590
  N      -3.337801     -6.325001      3.346856
  C      -4.605832     -6.842034      2.734009
  C      -5.761252     -6.558131      3.677435
  N      -5.657469     -5.207715      4.217102
  Mo     -3.743966     -4.693042      4.891080
  N      -2.477868     -6.102665      5.920027
  C      -1.661169     -6.921011      5.030194
  C      -2.586027     -7.450991      3.962205
  H      -1.220588     -7.772735      5.570296
  H      -0.824390     -6.340297      4.600061
  H      -3.325680     -8.112640      4.433145
  H      -2.050428     -8.019880      3.183989
  H      -6.727869     -6.735363      3.183756
  H      -5.710221     -7.264051      4.527613
  H      -4.757510     -6.329730      1.777544
  H      -4.495610     -7.915391      2.519429
  H      -2.463501     -3.749881      1.316144
  H      -4.054778     -4.524896      1.287032
  H      -1.526025     -5.436012      2.764519
  H      -2.376837     -6.281723      1.440618
  C      -4.039073     -2.320498      2.899509
  C      -4.233927     -1.819007      1.579266
  C      -4.720466     -0.551041      1.324777
  Cl     -4.913929     -0.114820     -0.339551
  C      -5.034293      0.363906      2.371406
  C      -5.612004      1.697810      2.183666
  O      -6.094238      2.150389      1.146393
  C      -5.583254      2.727314      3.330872
  O      -4.710148      2.832057      4.168297
  C      -4.832262     -0.110775      3.667124
  C      -4.379864     -1.405307      3.969299
  C      -4.373223     -1.745872      5.343692
  O      -4.181534     -2.911851      5.805164
  C      -6.639470     -4.265320      4.049180
  C      -6.918033     -3.416979      5.157828
  C      -7.731761     -2.309532      5.065026
  Cl     -7.916433     -1.346315      6.501693
  C      -8.357222     -1.950753      3.838486
  C      -9.118203     -0.724610      3.604448
  O      -9.602049      0.022992      4.458157
  C      -9.272028     -0.192336      2.167588
  O      -8.432903     -0.290226      1.294592
  C      -8.198267     -2.863471      2.789310
  C      -7.395527     -4.005396      2.847781
  C      -7.250658     -4.731114      1.579442
  O      -8.011092     -4.625233      0.622037
  C      -2.062268     -5.962682      7.196615
  C      -0.767064     -6.361147      7.633686
  C      -0.358693     -6.199838      8.944562
  Cl      1.287132     -6.612354      9.287533
  C      -1.213311     -5.667396      9.958026
  C      -0.853297     -5.561616     11.374267
  O       0.061938     -6.170347     11.933954
  C      -1.622782     -4.600549     12.297290
  O      -2.302975     -3.654679     11.954868
  C      -2.497486     -5.302360      9.535001
  C      -2.930851     -5.419770      8.212097
  C      -4.308984     -5.198587      7.927270
  O      -4.820464     -5.191661      6.785156
  H      -4.028106     -2.441274      0.713702
  H      -6.414484      3.466282      3.231515
  H      -5.074259      0.535958      4.509352
  H      -4.602590     -0.963545      6.080628
  H      -6.467045     -3.665432      6.113456
  H     -10.172476      0.460300      2.063534
  H      -8.680480     -2.668267      1.832161
  H      -6.363444     -5.389000      1.484310
  H      -0.038847     -6.738271      6.920659
  H      -1.401821     -4.826561     13.368681
  H      -3.210487     -4.930890     10.269915
  H      -4.992551     -5.076184      8.787914
  N      -1.809521     -3.793378      5.106658
  N      -0.852946     -3.216027      5.186198
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.443212990649
  N      -3.570417     -3.562616      3.118192
  C      -3.157348     -4.316050      1.933091
  C      -2.504839     -5.617394      2.336262
  N      -3.341679     -6.307397      3.354719
  C      -4.611018     -6.814050      2.736458
  C      -5.765522     -6.543407      3.682649
  N      -5.666232     -5.201109      4.241628
  Mo     -3.745460     -4.678950      4.902860
  N      -2.482727     -6.102381      5.928756
  C      -1.670895     -6.922136      5.035321
  C      -2.600072     -7.441156      3.965851
  H      -1.239342     -7.780006      5.573370
  H      -0.827777     -6.347387      4.610248
  H      -3.344329     -8.098367      4.435785
  H      -2.070650     -8.012715      3.185413
  H      -6.730674     -6.714856      3.182462
  H      -5.717148     -7.260663      4.523512
  H      -4.762191     -6.289592      1.786800
  H      -4.501696     -7.884802      2.507508
  H      -2.432887     -3.733795      1.339206
  H      -4.024811     -4.502112      1.274868
  H      -1.521138     -5.428389      2.783887
  H      -2.368419     -6.267094      1.453867
  C      -4.040883     -2.310599      2.893783
  C      -4.204690     -1.806974      1.569566
  C      -4.684510     -0.539455      1.305521
  Cl     -4.843946     -0.103979     -0.362749
  C      -5.021832      0.375811      2.346010
  C      -5.579438      1.716099      2.146619
  O      -5.989083      2.194701      1.089741
  C      -5.618972      2.726919      3.309062
  O      -4.764606      2.856533      4.162323
  C      -4.854293     -0.102812      3.645583
  C      -4.406217     -1.397375      3.956562
  C      -4.418829     -1.738408      5.330375
  O      -4.214856     -2.900007      5.799443
  C      -6.650818     -4.262343      4.066397
  C      -6.933773     -3.405334      5.167023
  C      -7.749153     -2.299856      5.061450
  Cl     -7.944014     -1.325399      6.488853
  C      -8.374117     -1.954004      3.830818
  C      -9.137068     -0.731044      3.585049
  O      -9.616479      0.027204      4.431947
  C      -9.291834     -0.208565      2.145105
  O      -8.447854     -0.296895      1.276826
  C      -8.209973     -2.875954      2.789425
  C      -7.404959     -4.015674      2.862017
  C      -7.259075     -4.762361      1.605688
  O      -8.014474     -4.667537      0.643448
  C      -2.057497     -5.966087      7.202600
  C      -0.761799     -6.373796      7.631225
  C      -0.346519     -6.224716      8.940901
  Cl      1.298795     -6.648604      9.274345
  C      -1.193199     -5.696630      9.963507
  C      -0.827227     -5.609372     11.379935
  O       0.096752     -6.217961     11.924990
  C      -1.578529     -4.645092     12.315027
  O      -2.246378     -3.686186     11.985131
  C      -2.476816     -5.320313      9.549038
  C      -2.916352     -5.424319      8.226940
  C      -4.293999     -5.191260      7.950611
  O      -4.809851     -5.170479      6.811407
  H      -3.978852     -2.429312      0.708985
  H      -6.451593      3.459288      3.176521
  H      -5.113736      0.543915      4.482466
  H      -4.669589     -0.958031      6.063078
  H      -6.479445     -3.642308      6.124219
  H     -10.200114      0.432556      2.035888
  H      -8.692925     -2.692479      1.830337
  H      -6.378532     -5.433333      1.528366
  H      -0.038511     -6.749729      6.912419
  H      -1.357117     -4.885870     13.383297
  H      -3.184439     -4.950948     10.289970
  H      -4.973559     -5.070390      8.814949
  N      -1.828558     -3.784788      5.125153
  N      -0.872535     -3.207098      5.212650
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.443312826974
  N      -3.562893     -3.563027      3.107878
  C      -3.119970     -4.315671      1.933111
  C      -2.483260     -5.620840      2.350517
  N      -3.338977     -6.298838      3.361143
  C      -4.607555     -6.791160      2.730000
  C      -5.766131     -6.528489      3.672566
  N      -5.668470     -5.193264      4.250491
  Mo     -3.741871     -4.669115      4.905472
  N      -2.487407     -6.102722      5.936747
  C      -1.682509     -6.933010      5.046358
  C      -2.614867     -7.441618      3.976310
  H      -1.264947     -7.796288      5.587325
  H      -0.830108     -6.369975      4.623958
  H      -3.367341     -8.089031      4.446760
  H      -2.090592     -8.021605      3.198593
  H      -6.727567     -6.693575      3.162387
  H      -5.725869     -7.256038      4.505141
  H      -4.751179     -6.254914      1.785595
  H      -4.503316     -7.860004      2.488309
  H      -2.377364     -3.736406      1.358721
  H      -3.969286     -4.496502      1.249975
  H      -1.503058     -5.438945      2.808492
  H      -2.341417     -6.274682      1.471874
  C      -4.032383     -2.313355      2.871041
  C      -4.170523     -1.812803      1.541733
  C      -4.655015     -0.550625      1.264510
  Cl     -4.786976     -0.122430     -0.407937
  C      -5.023840      0.364541      2.296426
  C      -5.578804      1.703558      2.082357
  O      -5.925360      2.198644      1.010505
  C      -5.712002      2.694531      3.253607
  O      -4.901298      2.846121      4.145519
  C      -4.881893     -0.110524      3.599977
  C      -4.426400     -1.399714      3.923513
  C      -4.451908     -1.734705      5.298600
  O      -4.235682     -2.890398      5.778736
  C      -6.653396     -4.253361      4.081845
  C      -6.940602     -3.407295      5.189895
  C      -7.757151     -2.301393      5.093114
  Cl     -7.963906     -1.346065      6.531221
  C      -8.378768     -1.943631      3.863715
  C      -9.143910     -0.719927      3.627243
  O      -9.622600      0.033362      4.478832
  C      -9.283681     -0.177265      2.193676
  O      -8.427570     -0.245906      1.335189
  C      -8.204656     -2.851522      2.811247
  C      -7.400080     -3.992057      2.876284
  C      -7.247411     -4.725465      1.611899
  O      -7.989248     -4.607882      0.641704
  C      -2.056660     -5.966632      7.208923
  C      -0.762509     -6.383689      7.633567
  C      -0.343158     -6.243469      8.942874
  Cl      1.300328     -6.678729      9.270975
  C      -1.184742     -5.714967      9.970322
  C      -0.817185     -5.639997     11.387959
  O       0.099048     -6.262583     11.929829
  C      -1.572477     -4.688758     12.333484
  O      -2.198351     -3.698458     12.014158
  C      -2.466210     -5.327795      9.559575
  C      -2.908266     -5.422128      8.237442
  C      -4.284408     -5.176487      7.963976
  O      -4.800420     -5.144745      6.825093
  H      -3.921919     -2.436454      0.688267
  H      -6.577460      3.384757      3.102725
  H      -5.162317      0.537163      4.429730
  H      -4.723074     -0.953409      6.023441
  H      -6.487773     -3.653811      6.145775
  H     -10.206819      0.441368      2.075109
  H      -8.683451     -2.657440      1.851670
  H      -6.363484     -5.392966      1.530856
  H      -0.042933     -6.761867      6.911662
  H      -1.321128     -4.921950     13.397175
  H      -3.170385     -4.956552     10.303155
  H      -4.962353     -5.054997      8.829807
  N      -1.842000     -3.782650      5.133480
  N      -0.884022     -3.208545      5.229357
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.443695537805
  N      -3.545445     -3.572166      3.089502
  C      -3.072034     -4.326963      1.927524
  C      -2.453382     -5.636226      2.363244
  N      -3.330266     -6.296459      3.366787
  C      -4.597443     -6.772450      2.720573
  C      -5.762976     -6.512300      3.655463
  N      -5.664880     -5.182669      4.249620
  Mo     -3.732115     -4.661886      4.901699
  N      -2.487438     -6.102654      5.943727
  C      -1.691325     -6.948533      5.059818
  C      -2.626876     -7.447972      3.990494
  H      -1.289655     -7.816140      5.606409
  H      -0.828825     -6.400486      4.637757
  H      -3.388809     -8.082607      4.463120
  H      -2.107718     -8.039687      3.218117
  H      -6.719083     -6.671607      3.133450
  H      -5.734536     -7.247837      4.481658
  H      -4.729203     -6.226284      1.779787
  H      -4.501531     -7.840207      2.468998
  H      -2.310514     -3.752929      1.372841
  H      -3.901450     -4.504042      1.219063
  H      -1.476989     -5.461251      2.831739
  H      -2.306193     -6.297631      1.491103
  C      -4.015054     -2.324454      2.838569
  C      -4.135723     -1.830136      1.504000
  C      -4.632728     -0.576434      1.213073
  Cl     -4.750336     -0.159357     -0.462822
  C      -5.033593      0.337976      2.235846
  C      -5.600365      1.669457      2.005312
  O      -5.897485      2.172123      0.922071
  C      -5.835814      2.640799      3.175440
  O      -5.058602      2.842643      4.087612
  C      -4.905947     -0.128507      3.542958
  C      -4.435170     -1.408825      3.879873
  C      -4.465497     -1.732571      5.257308
  O      -4.238644     -2.881000      5.750965
  C      -6.648038     -4.238284      4.097249
  C      -6.940561     -3.417354      5.222977
  C      -7.760904     -2.311999      5.149826
  Cl     -7.979933     -1.395194      6.610325
  C      -8.378362     -1.927037      3.925894
  C      -9.148590     -0.702215      3.712461
  O      -9.639706      0.029940      4.575128
  C      -9.278550     -0.128713      2.290370
  O      -8.401538     -0.149383      1.449262
  C      -8.191117     -2.805039      2.850886
  C      -7.385194     -3.945266      2.892815
  C      -7.219270     -4.639701      1.606847
  O      -7.954229     -4.494078      0.635228
  C      -2.053931     -5.964666      7.214804
  C      -0.762243     -6.390213      7.638392
  C      -0.340652     -6.255319      8.947621
  Cl      1.300280     -6.700838      9.273959
  C      -1.179565     -5.723987      9.976892
  C      -0.814085     -5.656731     11.396324
  O       0.096240     -6.286389     11.938905
  C      -1.574075     -4.711688     12.344806
  O      -2.222083     -3.734533     12.028725
  C      -2.457726     -5.326324      9.566813
  C      -2.900183     -5.414601      8.244228
  C      -4.274357     -5.157478      7.970088
  O      -4.788153     -5.117522      6.830071
  H      -3.866516     -2.456281      0.658510
  H      -6.721986      3.294688      2.984970
  H      -5.206574      0.520425      4.365133
  H      -4.752106     -0.947332      5.972078
  H      -6.490971     -3.686195      6.174755
  H     -10.213492      0.472863      2.171900
  H      -8.663208     -2.586059      1.892675
  H      -6.331038     -5.300115      1.512253
  H      -0.045607     -6.772666      6.915163
  H      -1.374234     -4.984611     13.410544
  H      -3.159512     -4.950197     10.310852
  H      -4.952178     -5.034515      8.836049
  N      -1.844994     -3.784880      5.130851
  N      -0.882558     -3.218317      5.233231
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.443906060135
  N      -3.526396     -3.573073      3.086274
  C      -3.045925     -4.327581      1.927607
  C      -2.441498     -5.642086      2.367586
  N      -3.327733     -6.292430      3.368951
  C      -4.596790     -6.756579      2.718260
  C      -5.764939     -6.491196      3.648937
  N      -5.663295     -5.163819      4.246867
  Mo     -3.724030     -4.656708      4.901111
  N      -2.486645     -6.105306      5.947108
  C      -1.698044     -6.958887      5.064442
  C      -2.637071     -7.450306      3.994461
  H      -1.304502     -7.830100      5.611165
  H      -0.830490     -6.419165      4.642292
  H      -3.405385     -8.077659      4.466542
  H      -2.121742     -8.047367      3.223543
  H      -6.718361     -6.644951      3.120318
  H      -5.745612     -7.229010      4.473283
  H      -4.721212     -6.207438      1.778384
  H      -4.509743     -7.824663      2.464594
  H      -2.274394     -3.758008      1.382100
  H      -3.867710     -4.498136      1.208714
  H      -1.465250     -5.474608      2.838679
  H      -2.296447     -6.306651      1.497550
  C      -3.988564     -2.323498      2.832844
  C      -4.101145     -1.830588      1.497065
  C      -4.596326     -0.577664      1.202050
  Cl     -4.713648     -0.164522     -0.474571
  C      -5.004260      0.336621      2.222726
  C      -5.578989      1.663399      1.984943
  O      -5.840854      2.172362      0.895590
  C      -5.845936      2.631929      3.150097
  O      -5.088449      2.842313      4.077084
  C      -4.879937     -0.126489      3.530959
  C      -4.408802     -1.405970      3.871638
  C      -4.437494     -1.724644      5.250199
  O      -4.214151     -2.871299      5.749937
  C      -6.645091     -4.218103      4.096254
  C      -6.943170     -3.404251      5.225600
  C      -7.778612     -2.310127      5.160181
  Cl     -8.001341     -1.400225      6.623954
  C      -8.406244     -1.928470      3.940410
  C      -9.200540     -0.717187      3.737602
  O      -9.712430     -0.005162      4.604783
  C      -9.377393     -0.153967      2.316591
  O      -8.514120     -0.144478      1.461540
  C      -8.209338     -2.797327      2.859835
  C      -7.385723     -3.925163      2.893499
  C      -7.206573     -4.605378      1.601413
  O      -7.945698     -4.468406      0.631973
  C      -2.055144     -5.970821      7.218743
  C      -0.766375     -6.403538      7.644284
  C      -0.345835     -6.270482      8.953793
  Cl      1.292185     -6.723213      9.283552
  C      -1.184091     -5.734854      9.981668
  C      -0.820232     -5.672098     11.401960
  O       0.092377     -6.300148     11.941982
  C      -1.564948     -4.711256     12.347292
  O      -2.200420     -3.727189     12.027576
  C      -2.459328     -5.330321      9.569976
  C      -2.900244     -5.416126      8.246544
  C      -4.272736     -5.153382      7.969805
  O      -4.784052     -5.108286      6.828731
  H      -3.827870     -2.459825      0.655111
  H      -6.738552      3.272346      2.945321
  H      -5.183082      0.524403      4.350448
  H      -4.718114     -0.933650      5.960879
  H      -6.487266     -3.671441      6.174807
  H     -10.336625      0.410545      2.211782
  H      -8.685554     -2.578185      1.903762
  H      -6.305841     -5.247245      1.502866
  H      -0.050975     -6.789069      6.921583
  H      -1.366438     -4.981890     13.413802
  H      -3.160321     -4.950319     10.312598
  H      -4.951404     -5.030582      8.834983
  N      -1.827872     -3.791684      5.126420
  N      -0.858347     -3.236745      5.229324
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.444231207037
  N      -3.497187     -3.575994      3.084153
  C      -2.998761     -4.328374      1.930912
  C      -2.417448     -5.651106      2.376579
  N      -3.326055     -6.283816      3.370276
  C      -4.596851     -6.722319      2.708064
  C      -5.765721     -6.454990      3.634289
  N      -5.651224     -5.137920      4.248352
  Mo     -3.704507     -4.648411      4.904582
  N      -2.488782     -6.115558      5.957472
  C      -1.714863     -6.979926      5.073679
  C      -2.662324     -7.455442      3.999481
  H      -1.333240     -7.858807      5.616308
  H      -0.839903     -6.452030      4.652090
  H      -3.444945     -8.068218      4.467223
  H      -2.153364     -8.061955      3.231607
  H      -6.716570     -6.591615      3.096160
  H      -5.761112     -7.203510      4.449047
  H      -4.709320     -6.158913      1.775509
  H      -4.525285     -7.788127      2.440031
  H      -2.214165     -3.760964      1.402236
  H      -3.806638     -4.492206      1.195098
  H      -1.444058     -5.495975      2.857259
  H      -2.272267     -6.320736      1.510679
  C      -3.962765     -2.329768      2.818095
  C      -4.058620     -1.844052      1.478234
  C      -4.568125     -0.600687      1.168137
  Cl     -4.666407     -0.198233     -0.511887
  C      -5.014124      0.308951      2.177393
  C      -5.622703      1.616862      1.919763
  O      -5.838334      2.128529      0.821553
  C      -5.995423      2.563806      3.072471
  O      -5.291747      2.814711      4.031708
  C      -4.899308     -0.143180      3.489634
  C      -4.406608     -1.410621      3.844184
  C      -4.437180     -1.717052      5.225004
  O      -4.200657     -2.855189      5.735694
  C      -6.626117     -4.184401      4.107302
  C      -6.930216     -3.384016      5.244291
  C      -7.775780     -2.297355      5.190110
  Cl     -8.005634     -1.402576      6.661596
  C      -8.404775     -1.907500      3.973690
  C      -9.221799     -0.708580      3.788378
  O      -9.743784     -0.016961      4.665636
  C      -9.396855     -0.118890      2.377899
  O      -8.514965     -0.050087      1.544370
  C      -8.194837     -2.758473      2.881893
  C      -7.360300     -3.878337      2.904462
  C      -7.158765     -4.534014      1.602824
  O      -7.887715     -4.389122      0.627137
  C      -2.057383     -5.986403      7.229418
  C      -0.775452     -6.438222      7.656736
  C      -0.352947     -6.309403      8.965714
  Cl      1.277991     -6.783686      9.296972
  C      -1.184342     -5.759962      9.992490
  C      -0.821359     -5.706592     11.413422
  O       0.083178     -6.347508     11.951409
  C      -1.548600     -4.733176     12.360086
  O      -2.158071     -3.732427     12.041954
  C      -2.452100     -5.335492      9.579559
  C      -2.893636     -5.415288      8.255675
  C      -4.260797     -5.129195      7.978518
  O      -4.770931     -5.075112      6.837762
  H      -3.759936     -2.473203      0.644988
  H      -6.921846      3.142143      2.837516
  H      -5.224855      0.507109      4.300605
  H      -4.728780     -0.921181      5.925665
  H      -6.473600     -3.657798      6.191054
  H     -10.370796      0.418518      2.270232
  H      -8.666922     -2.529502      1.926487
  H      -6.248583     -5.162072      1.505318
  H      -0.065544     -6.834030      6.934519
  H      -1.355554     -5.009785     13.425845
  H      -3.147361     -4.942353     10.320411
  H      -4.936088     -4.995363      8.844553
  N      -1.800091     -3.802439      5.133693
  N      -0.822608     -3.261507      5.241299
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.444627115921
  N      -3.462986     -3.580890      3.084145
  C      -2.943854     -4.331385      1.938762
  C      -2.390711     -5.664371      2.390606
  N      -3.322322     -6.278103      3.375082
  C      -4.594688     -6.688905      2.697361
  C      -5.770827     -6.412590      3.613083
  N      -5.642019     -5.105842      4.246078
  Mo     -3.688014     -4.643138      4.908651
  N      -2.492699     -6.126330      5.966860
  C      -1.736744     -7.009287      5.086962
  C      -2.690546     -7.464737      4.009485
  H      -1.374174     -7.894794      5.631694
  H      -0.850053     -6.501159      4.665185
  H      -3.491385     -8.057086      4.472488
  H      -2.191596     -8.083329      3.244667
  H      -6.716390     -6.524468      3.059746
  H      -5.789495     -7.172382      4.417147
  H      -4.689472     -6.112079      1.771557
  H      -4.537930     -7.752503      2.416932
  H      -2.142093     -3.766885      1.433486
  H      -3.734514     -4.484716      1.182629
  H      -1.420342     -5.526078      2.882056
  H      -2.248621     -6.339596      1.528924
  C      -3.933495     -2.338932      2.807132
  C      -4.014995     -1.859321      1.464463
  C      -4.545623     -0.627890      1.140639
  Cl     -4.629664     -0.238614     -0.543368
  C      -5.030369      0.273565      2.138648
  C      -5.677191      1.559011      1.864016
  O      -5.852760      2.078271      0.761945
  C      -6.184463      2.461228      2.999531
  O      -5.559053      2.746827      4.002874
  C      -4.918764     -0.167277      3.455067
  C      -4.399052     -1.419689      3.823234
  C      -4.424183     -1.711928      5.207651
  O      -4.173928     -2.843092      5.726732
  C      -6.609184     -4.143063      4.114649
  C      -6.915339     -3.354313      5.258575
  C      -7.766981     -2.271974      5.214466
  Cl     -7.999967     -1.390861      6.693678
  C      -8.397610     -1.874084      4.001727
  C      -9.235410     -0.687616      3.833608
  O      -9.766050     -0.015593      4.720622
  C      -9.405280     -0.066896      2.435952
  O      -8.505519      0.058563      1.627834
  C      -8.175176     -2.706424      2.898458
  C      -7.332772     -3.820595      2.910904
  C      -7.104427     -4.451015      1.601737
  O      -7.824192     -4.305518      0.619458
  C      -2.059932     -6.001714      7.238438
  C      -0.784838     -6.473576      7.664525
  C      -0.357488     -6.347218      8.972293
  Cl      1.266347     -6.845215      9.301108
  C      -1.178693     -5.780669      9.998046
  C      -0.812360     -5.727052     11.417571
  O       0.075763     -6.387278     11.959725
  C      -1.531929     -4.748098     12.364370
  O      -2.121190     -3.735596     12.045300
  C      -2.440311     -5.337812      9.586478
  C      -2.885996     -5.414239      8.263676
  C      -4.248383     -5.107559      7.986951
  O      -4.757079     -5.046212      6.845899
  H      -3.689429     -2.485195      0.639047
  H      -7.139817      2.968012      2.721281
  H      -5.265132      0.481992      4.258097
  H      -4.722098     -0.912300      5.901049
  H      -6.458033     -3.634528      6.203103
  H     -10.392443      0.442894      2.320129
  H      -8.641141     -2.465636      1.943006
  H      -6.179051     -5.057402      1.506649
  H      -0.083604     -6.882694      6.941427
  H      -1.345243     -5.027748     13.430140
  H      -3.128061     -4.931330     10.327104
  H      -4.921093     -4.963550      8.853174
  N      -1.774374     -3.820287      5.138999
  N      -0.786616     -3.299182      5.251156
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.445008741796
  N      -3.427019     -3.587621      3.084754
  C      -2.884874     -4.336577      1.948658
  C      -2.359228     -5.679009      2.406724
  N      -3.316255     -6.275237      3.377602
  C      -4.587075     -6.658004      2.679403
  C      -5.772965     -6.371954      3.581073
  N      -5.629736     -5.077213      4.236849
  Mo     -3.673181     -4.641915      4.911281
  N      -2.502284     -6.140373      5.975208
  C      -1.762782     -7.042680      5.101694
  C      -2.719043     -7.476787      4.018315
  H      -1.421610     -7.934123      5.650431
  H      -0.862958     -6.555869      4.681866
  H      -3.540006     -8.047277      4.473185
  H      -2.229100     -8.107066      3.257280
  H      -6.711588     -6.455384      3.011174
  H      -5.817997     -7.144090      4.372411
  H      -4.660104     -6.066692      1.761112
  H      -4.542184     -7.718574      2.385565
  H      -2.067004     -3.773628      1.468400
  H      -3.658134     -4.479984      1.173166
  H      -1.394190     -5.558196      2.913115
  H      -2.217976     -6.358723      1.548793
  C      -3.908885     -2.352186      2.795025
  C      -3.979698     -1.878962      1.449745
  C      -4.538166     -0.662524      1.112010
  Cl     -4.610793     -0.287969     -0.576230
  C      -5.063093      0.228753      2.096944
  C      -5.748537      1.489647      1.805230
  O      -5.872916      2.026715      0.704285
  C      -6.377027      2.340970      2.917258
  O      -5.827602      2.655412      3.956409
  C      -4.951881     -0.199787      3.417901
  C      -4.401237     -1.434084      3.800229
  C      -4.423007     -1.712049      5.188114
  O      -4.155395     -2.836055      5.713076
  C      -6.590071     -4.104678      4.120888
  C      -6.901107     -3.338694      5.278230
  C      -7.755431     -2.257465      5.250635
  Cl     -7.997221     -1.405468      6.745676
  C      -8.381786     -1.838851      4.042871
  C      -9.234496     -0.661127      3.896304
  O      -9.783786     -0.018037      4.793268
  C      -9.395368     -0.003972      2.514899
  O      -8.478241      0.173318      1.735369
  C      -8.142879     -2.640913      2.921246
  C      -7.295818     -3.751362      2.916424
  C      -7.032280     -4.339904      1.595507
  O      -7.736959     -4.183354      0.603969
  C      -2.068380     -6.018793      7.246729
  C      -0.801376     -6.511836      7.672918
  C      -0.369407     -6.385967      8.979512
  Cl      1.245875     -6.910764      9.307210
  C      -1.178954     -5.799047     10.002810
  C      -0.808509     -5.740910     11.420372
  O       0.069228     -6.412483     11.966396
  C      -1.510429     -4.744466     12.361540
  O      -2.076844     -3.721254     12.034743
  C      -2.433618     -5.337063      9.591283
  C      -2.883521     -5.412496      8.269819
  C      -4.240286     -5.083424      7.992723
  O      -4.746872     -5.017204      6.851078
  H      -3.625419     -2.497555      0.631036
  H      -7.345740      2.789505      2.591152
  H      -5.320400      0.447630      4.212768
  H      -4.733768     -0.912264      5.875461
  H      -6.448828     -3.636163      6.220002
  H     -10.394521      0.477119      2.384646
  H      -8.596806     -2.376765      1.965710
  H      -6.088524     -4.918286      1.501409
  H      -0.109537     -6.937257      6.950246
  H      -1.323521     -5.015693     13.429189
  H      -3.113193     -4.915211     10.330980
  H      -4.910579     -4.924685      8.858223
  N      -1.753295     -3.842251      5.150828
  N      -0.756947     -3.339891      5.270435
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.445465707841
  N      -3.404009     -3.594143      3.086759
  C      -2.846728     -4.342595      1.957845
  C      -2.338281     -5.690376      2.419817
  N      -3.311681     -6.278797      3.378082
  C      -4.579339     -6.645420      2.662862
  C      -5.774972     -6.348037      3.550997
  N      -5.623311     -5.060517      4.223023
  Mo     -3.670301     -4.646992      4.910747
  N      -2.514259     -6.150950      5.976431
  C      -1.784752     -7.069882      5.111779
  C      -2.738176     -7.489388      4.023968
  H      -1.460975     -7.963022      5.668219
  H      -0.874070     -6.601444      4.693710
  H      -3.574459     -8.043336      4.471062
  H      -2.254558     -8.127435      3.265528
  H      -6.707200     -6.408167      2.968190
  H      -5.841961     -7.127792      4.333613
  H      -4.633890     -6.046718      1.748143
  H      -4.537849     -7.704484      2.363719
  H      -2.018041     -3.780029      1.496178
  H      -3.609457     -4.477877      1.170818
  H      -1.378374     -5.582682      2.939266
  H      -2.196982     -6.371369      1.563074
  C      -3.894248     -2.363121      2.790528
  C      -3.965808     -1.894398      1.444285
  C      -4.532483     -0.681704      1.101660
  Cl     -4.610165     -0.319994     -0.590102
  C      -5.055352      0.213848      2.080697
  C      -5.728749      1.479649      1.784145
  O      -5.809140      2.034700      0.687602
  C      -6.398147      2.312979      2.884271
  O      -5.886903      2.613748      3.946950
  C      -4.945093     -0.210988      3.404308
  C      -4.393026     -1.442587      3.792133
  C      -4.414345     -1.714040      5.182181
  O      -4.140482     -2.837317      5.705972
  C      -6.584158     -4.085493      4.117095
  C      -6.899637     -3.338123      5.284619
  C      -7.766865     -2.266133      5.270816
  Cl     -8.018983     -1.438008      6.778075
  C      -8.404585     -1.843751      4.070614
  C      -9.289198     -0.688399      3.943985
  O      -9.856173     -0.075296      4.851112
  C      -9.474034     -0.014872      2.574876
  O      -8.560768      0.208632      1.802195
  C      -8.144972     -2.617662      2.933724
  C      -7.279475     -3.713405      2.913370
  C      -6.977616     -4.262717      1.585707
  O      -7.672945     -4.113239      0.586377
  C      -2.078298     -6.028202      7.247414
  C      -0.816360     -6.533684      7.673838
  C      -0.379660     -6.401726      8.978676
  Cl      1.230337     -6.944057      9.305200
  C      -1.179001     -5.796196      9.998298
  C      -0.801858     -5.721617     11.412363
  O       0.066493     -6.399424     11.967221
  C      -1.495933     -4.711718     12.343434
  O      -2.056414     -3.688949     12.004331
  C      -2.430930     -5.325911      9.586897
  C      -2.886115     -5.407695      8.267810
  C      -4.240381     -5.068528      7.990614
  O      -4.746703     -5.005445      6.848623
  H      -3.605530     -2.509267      0.625764
  H      -7.349183      2.774057      2.526992
  H      -5.309570      0.443016      4.196188
  H      -4.728439     -0.916174      5.870174
  H      -6.444524     -3.642739      6.223147
  H     -10.491371      0.424178      2.440734
  H      -8.596489     -2.341412      1.979683
  H      -6.006408     -4.795934      1.494808
  H      -0.132239     -6.973759      6.952588
  H      -1.310009     -4.969781     13.414365
  H      -3.104228     -4.892500     10.325956
  H      -4.909595     -4.896780      8.854579
  N      -1.743848     -3.863139      5.159073
  N      -0.741911     -3.374549      5.282761
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.446028479167
  N      -3.382762     -3.595466      3.086902
  C      -2.802881     -4.344253      1.970253
  C      -2.317352     -5.697646      2.440305
  N      -3.312784     -6.273233      3.383492
  C      -4.578424     -6.613192      2.651644
  C      -5.778773     -6.308369      3.529166
  N      -5.618127     -5.034181      4.225575
  Mo     -3.662204     -4.642422      4.915954
  N      -2.525426     -6.162093      5.983586
  C      -1.812845     -7.097829      5.121940
  C      -2.769529     -7.496412      4.030539
  H      -1.511636     -7.997233      5.681204
  H      -0.889595     -6.652241      4.707080
  H      -3.620249     -8.032271      4.472633
  H      -2.297017     -8.144167      3.273324
  H      -6.702953     -6.343800      2.931399
  H      -5.872105     -7.098880      4.298448
  H      -4.613051     -6.004015      1.742828
  H      -4.547796     -7.669487      2.341739
  H      -1.958417     -3.787143      1.530444
  H      -3.546937     -4.469878      1.164052
  H      -1.363688     -5.605700      2.973797
  H      -2.173909     -6.379234      1.584022
  C      -3.881027     -2.370469      2.781317
  C      -3.952315     -1.910146      1.431956
  C      -4.529812     -0.704930      1.081306
  Cl     -4.624000     -0.361076     -0.613671
  C      -5.058187      0.195450      2.052510
  C      -5.722334      1.463342      1.744193
  O      -5.760225      2.027982      0.650213
  C      -6.452313      2.276643      2.819344
  O      -5.995117      2.576379      3.906762
  C      -4.950741     -0.221783      3.378981
  C      -4.392366     -1.447948      3.775259
  C      -4.412559     -1.709916      5.166453
  O      -4.127826     -2.826452      5.698476
  C      -6.575505     -4.054476      4.128436
  C      -6.912367     -3.331358      5.304607
  C      -7.797888     -2.273388      5.296093
  Cl     -8.082380     -1.472266      6.811774
  C      -8.429269     -1.842407      4.095323
  C      -9.343930     -0.710018      3.976875
  O      -9.954121     -0.138109      4.882916
  C      -9.538347     -0.023556      2.617026
  O      -8.620921      0.271728      1.873371
  C      -8.134053     -2.584135      2.945331
  C      -7.248964     -3.662663      2.919764
  C      -6.891226     -4.170016      1.589883
  O      -7.557610     -4.018198      0.571834
  C      -2.082804     -6.041847      7.252515
  C      -0.827871     -6.566464      7.677857
  C      -0.384992     -6.435256      8.980240
  Cl      1.217329     -7.002720      9.305195
  C      -1.170340     -5.812543     10.000279
  C      -0.786617     -5.736962     11.412676
  O       0.077796     -6.421232     11.965996
  C      -1.454541     -4.706123     12.339436
  O      -1.999449     -3.676355     11.996145
  C      -2.416623     -5.325364      9.591112
  C      -2.877245     -5.405720      8.273816
  C      -4.227693     -5.049532      7.999986
  O      -4.736399     -4.982570      6.859606
  H      -3.586249     -2.526661      0.617101
  H      -7.392520      2.726615      2.422018
  H      -5.318437      0.438073      4.164536
  H      -4.732805     -0.910209      5.849836
  H      -6.462423     -3.643965      6.243158
  H     -10.577643      0.352477      2.461663
  H      -8.572209     -2.293688      1.988995
  H      -5.898598     -4.668242      1.522074
  H      -0.153161     -7.020971      6.956747
  H      -1.273902     -4.963373     13.411624
  H      -3.080826     -4.879760     10.331035
  H      -4.892932     -4.865892      8.864742
  N      -1.729550     -3.880819      5.170372
  N      -0.720577     -3.407047      5.297144
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.446279716992
  N      -3.372785     -3.591386      3.085866
  C      -2.767407     -4.339461      1.982536
  C      -2.299766     -5.696005      2.460874
  N      -3.316955     -6.267395      3.384555
  C      -4.578729     -6.588156      2.638805
  C      -5.779641     -6.280764      3.508609
  N      -5.614011     -5.020779      4.230491
  Mo     -3.660653     -4.638722      4.919130
  N      -2.541365     -6.173095      5.987159
  C      -1.840610     -7.120976      5.127128
  C      -2.797720     -7.500731      4.030135
  H      -1.561948     -8.027481      5.687150
  H      -0.905352     -6.695100      4.720110
  H      -3.657534     -8.026533      4.467518
  H      -2.332231     -8.154814      3.273823
  H      -6.696522     -6.297170      2.898289
  H      -5.897930     -7.081041      4.264473
  H      -4.598741     -5.976487      1.730725
  H      -4.556230     -7.643220      2.324132
  H      -1.908796     -3.788315      1.561828
  H      -3.490935     -4.457237      1.156658
  H      -1.354994     -5.615726      3.010820
  H      -2.145451     -6.372383      1.601360
  C      -3.881434     -2.374688      2.770194
  C      -3.955106     -1.925811      1.416477
  C      -4.536359     -0.726140      1.058365
  Cl     -4.654954     -0.400978     -0.639032
  C      -5.060341      0.186549      2.023146
  C      -5.691786      1.469796      1.704687
  O      -5.682125      2.036597      0.611489
  C      -6.401129      2.307635      2.775321
  O      -5.959877      2.565646      3.879661
  C      -4.956431     -0.222135      3.352119
  C      -4.402217     -1.448398      3.755467
  C      -4.427065     -1.706392      5.145698
  O      -4.133937     -2.815740      5.688434
  C      -6.575799     -4.043207      4.146188
  C      -6.944195     -3.352461      5.331395
  C      -7.856111     -2.315648      5.325491
  Cl     -8.184919     -1.545008      6.846758
  C      -8.477165     -1.874214      4.122783
  C      -9.420673     -0.763928      4.007694
  O     -10.069390     -0.229684      4.909840
  C      -9.616024     -0.068018      2.655029
  O      -8.697621      0.286082      1.938982
  C      -8.139113     -2.578667      2.960174
  C      -7.227453     -3.632731      2.932503
  C      -6.800062     -4.087710      1.603955
  O      -7.426392     -3.930927      0.562414
  C      -2.089540     -6.053019      7.252969
  C      -0.841095     -6.593390      7.679231
  C      -0.391954     -6.459542      8.978199
  Cl      1.203576     -7.049383      9.303760
  C      -1.162572     -5.818951      9.998916
  C      -0.771536     -5.740554     11.410435
  O       0.093964     -6.425836     11.960133
  C      -1.410493     -4.685703     12.330108
  O      -1.948727     -3.653876     11.982660
  C      -2.403795     -5.317492      9.590719
  C      -2.869316     -5.400647      8.275328
  C      -4.217368     -5.031270      8.006240
  O      -4.732616     -4.965988      6.868916
  H      -3.592748     -2.549797      0.604832
  H      -7.300283      2.817279      2.355699
  H      -5.324670      0.446173      4.130429
  H      -4.755027     -0.904960      5.824077
  H      -6.498855     -3.671881      6.269917
  H     -10.669462      0.258721      2.480972
  H      -8.561415     -2.272563      2.001597
  H      -5.786725     -4.548968      1.573530
  H      -0.174341     -7.063521      6.960564
  H      -1.233416     -4.941342     13.403860
  H      -3.058740     -4.858697     10.330687
  H      -4.876841     -4.834795      8.872842
  N      -1.724518     -3.891684      5.185629
  N      -0.712648     -3.422237      5.312903
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.446652912000
  N      -3.347120     -3.586747      3.083948
  C      -2.727610     -4.332948      1.986052
  C      -2.278844     -5.696116      2.465295
  N      -3.310918     -6.255608      3.381236
  C      -4.570556     -6.562009      2.627079
  C      -5.773813     -6.257874      3.494670
  N      -5.603501     -5.005042      4.226273
  Mo     -3.647176     -4.629884      4.918032
  N      -2.543760     -6.175567      5.990585
  C      -1.851574     -7.129327      5.131118
  C      -2.810555     -7.496539      4.028055
  H      -1.584394     -8.040740      5.688510
  H      -0.910666     -6.711319      4.728462
  H      -3.678379     -8.012989      4.460656
  H      -2.347967     -8.155196      3.273802
  H      -6.687755     -6.266012      2.879764
  H      -5.898740     -7.064300      4.242673
  H      -4.584733     -5.943025      1.724124
  H      -4.555426     -7.614479      2.302796
  H      -1.860466     -3.783880      1.580837
  H      -3.436949     -4.446093      1.147443
  H      -1.337826     -5.623686      3.022308
  H      -2.123261     -6.374902      1.608284
  C      -3.850422     -2.369713      2.760171
  C      -3.896811     -1.917843      1.406074
  C      -4.482526     -0.724103      1.036792
  Cl     -4.566963     -0.397632     -0.661918
  C      -5.045295      0.176651      1.992367
  C      -5.704264      1.442630      1.659391
  O      -5.670905      2.018826      0.571574
  C      -6.501315      2.239673      2.699186
  O      -6.125477      2.510054      3.824876
  C      -4.959206     -0.229716      3.322582
  C      -4.392051     -1.446472      3.735834
  C      -4.426422     -1.700005      5.126820
  O      -4.128625     -2.804848      5.675968
  C      -6.567202     -4.027695      4.154575
  C      -6.925844     -3.340204      5.344374
  C      -7.840003     -2.305845      5.351212
  Cl     -8.152934     -1.538233      6.877081
  C      -8.474542     -1.862769      4.156514
  C      -9.423262     -0.754770      4.057310
  O     -10.047439     -0.214846      4.972890
  C      -9.628581     -0.045846      2.711808
  O      -8.713935      0.318921      1.996105
  C      -8.150748     -2.566230      2.989678
  C      -7.236453     -3.618257      2.949519
  C      -6.834430     -4.076624      1.613294
  O      -7.480496     -3.920033      0.583876
  C      -2.093725     -6.059042      7.257302
  C      -0.850542     -6.610082      7.684682
  C      -0.400802     -6.480396      8.984026
  Cl      1.189253     -7.082518      9.309897
  C      -1.167683     -5.832892     10.003938
  C      -0.778697     -5.760139     11.416366
  O       0.075527     -6.457134     11.968243
  C      -1.419100     -4.708059     12.338879
  O      -1.945058     -3.669126     11.993913
  C      -2.403124     -5.319466      9.594436
  C      -2.868001     -5.397814      8.278390
  C      -4.211463     -5.014028      8.007845
  O      -4.723869     -4.942692      6.869504
  H      -3.509572     -2.537404      0.602710
  H      -7.411959      2.696739      2.245172
  H      -5.351898      0.431665      4.094424
  H      -4.764562     -0.896943      5.797787
  H      -6.469330     -3.659722      6.277227
  H     -10.681392      0.289569      2.552467
  H      -8.586184     -2.260894      2.037190
  H      -5.826382     -4.544898      1.565272
  H      -0.187332     -7.085724      6.966430
  H      -1.246166     -4.969273     13.411763
  H      -3.054450     -4.853036     10.332862
  H      -4.868979     -4.813266      8.874695
  N      -1.713016     -3.892036      5.191876
  N      -0.698497     -3.429259      5.325310
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.446874680961
  N      -3.329984     -3.581007      3.086682
  C      -2.702231     -4.327434      1.993010
  C      -2.264281     -5.693998      2.472575
  N      -3.307639     -6.250784      3.376774
  C      -4.562857     -6.548878      2.612381
  C      -5.768967     -6.248183      3.477316
  N      -5.596185     -5.000499      4.218020
  Mo     -3.645164     -4.627890      4.916429
  N      -2.555318     -6.180523      5.989874
  C      -1.866474     -7.140107      5.134463
  C      -2.820933     -7.497001      4.024413
  H      -1.611604     -8.054559      5.692586
  H      -0.919079     -6.729744      4.738888
  H      -3.695477     -8.007710      4.450092
  H      -2.358147     -8.157592      3.272004
  H      -6.680845     -6.248497      2.859712
  H      -5.899885     -7.060267      4.218230
  H      -4.572342     -5.925950      1.711601
  H      -4.548597     -7.599751      2.282917
  H      -1.830175     -3.779702      1.597131
  H      -3.404589     -4.437889      1.148308
  H      -1.328783     -5.626719      3.039448
  H      -2.103432     -6.371381      1.615617
  C      -3.829838     -2.364668      2.756470
  C      -3.854784     -1.910348      1.402638
  C      -4.439048     -0.718769      1.025083
  Cl     -4.480373     -0.384858     -0.674370
  C      -5.024826      0.176587      1.972910
  C      -5.684772      1.440536      1.631521
  O      -5.655173      2.004179      0.536888
  C      -6.502853      2.230622      2.661805
  O      -6.161367      2.474410      3.804214
  C      -4.953994     -0.229074      3.304564
  C      -4.385289     -1.442479      3.725167
  C      -4.431164     -1.695981      5.116289
  O      -4.133328     -2.800051      5.667505
  C      -6.568091     -4.028739      4.157114
  C      -6.921678     -3.348991      5.352181
  C      -7.840318     -2.318976      5.370923
  Cl     -8.148110     -1.564122      6.904381
  C      -8.486096     -1.872523      4.184073
  C      -9.441207     -0.767691      4.101405
  O     -10.063225     -0.241854      5.026325
  C      -9.674491     -0.056933      2.761240
  O      -8.776129      0.307375      2.025643
  C      -8.167280     -2.568377      3.010750
  C      -7.246798     -3.615433      2.958335
  C      -6.851346     -4.065336      1.616746
  O      -7.504017     -3.904711      0.592094
  C      -2.104493     -6.063799      7.256325
  C      -0.866730     -6.624782      7.685514
  C      -0.415101     -6.493707      8.984317
  Cl      1.168840     -7.110613      9.311670
  C      -1.175095     -5.834540     10.001854
  C      -0.784032     -5.759290     11.413463
  O       0.067821     -6.458788     11.965997
  C      -1.411100     -4.695002     12.331045
  O      -1.927737     -3.652925     11.981184
  C      -2.406254     -5.311970      9.590675
  C      -2.872613     -5.392088      8.275301
  C      -4.213336     -4.999051      8.004664
  O      -4.727058     -4.930396      6.866397
  H      -3.449324     -2.524841      0.604612
  H      -7.397367      2.700411      2.189906
  H      -5.361495      0.429740      4.071035
  H      -4.778451     -0.894352      5.784116
  H      -6.458448     -3.671283      6.280519
  H     -10.732126      0.270731      2.619174
  H      -8.611869     -2.260873      2.063325
  H      -5.841656     -4.529347      1.561003
  H      -0.208538     -7.111214      6.969855
  H      -1.229403     -4.946754     13.404649
  H      -3.053201     -4.836842     10.327363
  H      -4.867736     -4.789179      8.871606
  N      -1.711878     -3.893508      5.204727
  N      -0.698179     -3.430543      5.341898
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447024698376
  N      -3.312539     -3.580875      3.089524
  C      -2.669863     -4.328637      2.006104
  C      -2.248391     -5.699119      2.489616
  N      -3.305876     -6.247328      3.379954
  C      -4.555944     -6.527978      2.599768
  C      -5.770183     -6.226359      3.455675
  N      -5.593735     -4.987567      4.213362
  Mo     -3.645838     -4.626808      4.919255
  N      -2.569807     -6.188493      5.993059
  C      -1.891803     -7.161846      5.144275
  C      -2.842330     -7.501778      4.028720
  H      -1.658010     -8.079076      5.707089
  H      -0.934079     -6.769578      4.755007
  H      -3.728079     -7.998397      4.447559
  H      -2.385693     -8.167830      3.277497
  H      -6.674953     -6.209724      2.828244
  H      -5.917772     -7.046492      4.184684
  H      -4.552605     -5.896441      1.704700
  H      -4.544723     -7.575909      2.260731
  H      -1.788207     -3.783964      1.627861
  H      -3.358746     -4.434191      1.149923
  H      -1.319268     -5.641410      3.067994
  H      -2.084999     -6.377418      1.634032
  C      -3.813442     -2.368006      2.751099
  C      -3.818812     -1.911999      1.397586
  C      -4.411822     -0.727508      1.010317
  Cl     -4.415652     -0.390938     -0.689886
  C      -5.027022      0.158544      1.948199
  C      -5.698495      1.413720      1.596314
  O      -5.642393      1.985100      0.506257
  C      -6.544994      2.191759      2.614184
  O      -6.242386      2.415632      3.771423
  C      -4.966774     -0.243853      3.281947
  C      -4.388098     -1.448931      3.712139
  C      -4.437252     -1.695617      5.104606
  O      -4.131688     -2.795162      5.660769
  C      -6.569158     -4.017207      4.162021
  C      -6.929179     -3.352780      5.362926
  C      -7.856533     -2.330529      5.390211
  Cl     -8.176885     -1.599636      6.933175
  C      -8.503801     -1.877142      4.207072
  C      -9.475035     -0.785756      4.137020
  O     -10.111951     -0.286578      5.066423
  C      -9.711982     -0.053426      2.809138
  O      -8.814962      0.342436      2.088061
  C      -8.167667     -2.549567      3.024655
  C      -7.235716     -3.586094      2.963417
  C      -6.809738     -4.001294      1.620025
  O      -7.448597     -3.833579      0.587873
  C      -2.113567     -6.071705      7.257492
  C      -0.881702     -6.646832      7.684330
  C      -0.422827     -6.513833      8.980716
  Cl      1.154179     -7.150453      9.304064
  C      -1.169405     -5.838565      9.997237
  C      -0.769903     -5.756776     11.405630
  O       0.072643     -6.465526     11.961193
  C      -1.383851     -4.681926     12.319547
  O      -1.890344     -3.636295     11.965221
  C      -2.396796     -5.304652      9.588846
  C      -2.870244     -5.386838      8.276203
  C      -4.208313     -4.983282      8.009045
  O      -4.725398     -4.916195      6.871784
  H      -3.388480     -2.518062      0.606504
  H      -7.415488      2.680104      2.118098
  H      -5.390443      0.412729      4.041722
  H      -4.793363     -0.894542      5.768428
  H      -6.467035     -3.681766      6.289537
  H     -10.775010      0.252611      2.661010
  H      -8.606704     -2.230075      2.078414
  H      -5.785754     -4.436058      1.572867
  H      -0.233633     -7.147469      6.969284
  H      -1.196674     -4.926527     13.393707
  H      -3.035236     -4.818860     10.325980
  H      -4.858073     -4.763397      8.876920
  N      -1.713205     -3.901742      5.218299
  N      -0.697041     -3.445516      5.358874
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447059179332
  N      -3.310740     -3.569207      3.088323
  C      -2.656843     -4.319803      2.015461
  C      -2.242914     -5.690653      2.503634
  N      -3.305236     -6.238874      3.384183
  C      -4.551995     -6.513316      2.597413
  C      -5.769510     -6.228242      3.455160
  N      -5.601455     -4.991617      4.220877
  Mo     -3.654866     -4.619531      4.922096
  N      -2.580730     -6.189050      5.994103
  C      -1.905254     -7.168684      5.148874
  C      -2.850134     -7.497362      4.028929
  H      -1.690184     -8.088873      5.714605
  H      -0.938911     -6.787457      4.770929
  H      -3.738252     -7.992022      4.445165
  H      -2.395970     -8.163084      3.275987
  H      -6.672666     -6.214848      2.825649
  H      -5.915102     -7.054024      4.178003
  H      -4.551064     -5.874622      1.707131
  H      -4.536761     -7.558461      2.249183
  H      -1.766082     -3.781667      1.648784
  H      -3.333738     -4.421911      1.149253
  H      -1.317790     -5.635326      3.088396
  H      -2.073476     -6.366639      1.646995
  C      -3.798808     -2.354426      2.747157
  C      -3.768272     -1.886908      1.397045
  C      -4.356053     -0.703112      1.003092
  Cl     -4.300612     -0.348635     -0.693009
  C      -5.007933      0.169458      1.931871
  C      -5.688857      1.417625      1.570037
  O      -5.626634      1.982079      0.476569
  C      -6.507716      2.220314      2.596681
  O      -6.203926      2.430662      3.755372
  C      -4.971876     -0.238903      3.264708
  C      -4.394957     -1.442765      3.701390
  C      -4.457931     -1.691509      5.091802
  O      -4.150579     -2.786495      5.656443
  C      -6.589651     -4.032666      4.170633
  C      -6.952567     -3.367153      5.369583
  C      -7.886727     -2.351106      5.396001
  Cl     -8.207524     -1.621085      6.939627
  C      -8.537423     -1.902541      4.213007
  C      -9.507988     -0.810075      4.143154
  O     -10.141105     -0.309755      5.074435
  C      -9.734873     -0.065841      2.819216
  O      -8.837289      0.329778      2.099478
  C      -8.200328     -2.578199      3.032238
  C      -7.264335     -3.611257      2.972291
  C      -6.851261     -4.038145      1.626668
  O      -7.499195     -3.871246      0.600394
  C      -2.115145     -6.070720      7.255094
  C      -0.885158     -6.653447      7.677524
  C      -0.419524     -6.521508      8.971510
  Cl      1.154331     -7.169964      9.288883
  C      -1.156001     -5.839852      9.991175
  C      -0.750240     -5.760590     11.398214
  O       0.086798     -6.477136     11.951522
  C      -1.357644     -4.684821     12.316353
  O      -1.867088     -3.638979     11.967572
  C      -2.381911     -5.298731      9.587790
  C      -2.861585     -5.380028      8.277340
  C      -4.199865     -4.974279      8.017387
  O      -4.724098     -4.909442      6.882920
  H      -3.309534     -2.484815      0.615726
  H      -7.346652      2.754045      2.092630
  H      -5.418954      0.409664      4.017504
  H      -4.825110     -0.890995      5.750696
  H      -6.484379     -3.688501      6.295741
  H     -10.795654      0.253735      2.681303
  H      -8.646010     -2.265560      2.086875
  H      -5.832334     -4.484382      1.572527
  H      -0.243763     -7.161994      6.962178
  H      -1.168999     -4.934980     13.389140
  H      -3.014150     -4.808724     10.327311
  H      -4.844530     -4.751728      8.888358
  N      -1.733628     -3.889982      5.231564
  N      -0.720224     -3.426182      5.372706
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447258067239
  N      -3.292894     -3.567757      3.086304
  C      -2.627438     -4.317531      2.018484
  C      -2.229678     -5.693372      2.507520
  N      -3.306139     -6.230579      3.381000
  C      -4.551234     -6.491453      2.588800
  C      -5.766369     -6.206054      3.445242
  N      -5.592502     -4.976354      4.218310
  Mo     -3.644102     -4.612349      4.921445
  N      -2.585817     -6.192002      5.996895
  C      -1.919610     -7.175959      5.149674
  C      -2.868354     -7.494988      4.025865
  H      -1.712256     -8.100094      5.711778
  H      -0.949936     -6.801866      4.773260
  H      -3.763228     -7.981073      4.438066
  H      -2.417983     -8.164842      3.274206
  H      -6.668534     -6.185051      2.814260
  H      -5.916600     -7.035323      4.162910
  H      -4.544573     -5.845417      1.704414
  H      -4.543006     -7.533700      2.231538
  H      -1.729884     -3.782453      1.664059
  H      -3.293437     -4.413325      1.143199
  H      -1.308681     -5.646210      3.099333
  H      -2.058859     -6.370964      1.652270
  C      -3.779492     -2.354192      2.737314
  C      -3.735992     -1.890233      1.386367
  C      -4.320491     -0.708037      0.983199
  Cl     -4.248793     -0.358019     -0.712925
  C      -4.982913      0.166708      1.902778
  C      -5.663847      1.411610      1.529080
  O      -5.606685      1.963187      0.429272
  C      -6.528676      2.197072      2.530092
  O      -6.261903      2.416953      3.696116
  C      -4.962476     -0.239069      3.236371
  C      -4.387053     -1.440532      3.681923
  C      -4.460453     -1.685184      5.072540
  O      -4.149264     -2.775600      5.643235
  C      -6.580096     -4.016598      4.178383
  C      -6.948083     -3.368461      5.385200
  C      -7.894129     -2.363759      5.424446
  Cl     -8.219546     -1.651865      6.975077
  C      -8.552141     -1.910252      4.247405
  C      -9.541605     -0.834053      4.191690
  O     -10.180284     -0.353804      5.129581
  C      -9.791867     -0.088237      2.873577
  O      -8.905725      0.328969      2.152211
  C      -8.205637     -2.564678      3.057826
  C      -7.256833     -3.584964      2.984954
  C      -6.832520     -3.983446      1.634193
  O      -7.478322     -3.808983      0.607989
  C      -2.121024     -6.077086      7.258882
  C      -0.896783     -6.670575      7.684144
  C      -0.431062     -6.541519      8.978090
  Cl      1.136847     -7.202392      9.298089
  C      -1.162727     -5.852293      9.996571
  C      -0.758742     -5.778540     11.404690
  O       0.076458     -6.498586     11.955973
  C      -1.350757     -4.692439     12.320733
  O      -1.849835     -3.642236     11.970193
  C      -2.381895     -5.298741      9.590841
  C      -2.860828     -5.376632      8.279694
  C      -4.193883     -4.955436      8.018604
  O      -4.716869     -4.886055      6.884386
  H      -3.266281     -2.488810      0.611769
  H      -7.378812      2.693218      2.006219
  H      -5.417649      0.411226      3.982822
  H      -4.835066     -0.882874      5.725160
  H      -6.475614     -3.695764      6.307211
  H     -10.858924      0.213724      2.744587
  H      -8.652796     -2.242831      2.116107
  H      -5.808262     -4.416127      1.577925
  H      -0.258517     -7.184720      6.970104
  H      -1.166808     -4.944246     13.394055
  H      -3.009692     -4.800324     10.328581
  H      -4.835580     -4.724226      8.889585
  N      -1.719982     -3.893239      5.238016
  N      -0.704121     -3.435373      5.382806
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447335368527
  N      -3.286827     -3.567462      3.089082
  C      -2.619416     -4.317315      2.022130
  C      -2.225358     -5.694625      2.510364
  N      -3.304638     -6.229660      3.381003
  C      -4.547663     -6.486579      2.584150
  C      -5.765263     -6.204544      3.439507
  N      -5.591917     -4.975540      4.214490
  Mo     -3.645537     -4.612670      4.922205
  N      -2.590220     -6.193503      5.997789
  C      -1.925778     -7.180443      5.152772
  C      -2.871914     -7.496038      4.026261
  H      -1.722813     -8.104657      5.716305
  H      -0.953799     -6.809433      4.778638
  H      -3.770025     -7.979227      4.434481
  H      -2.421224     -8.165629      3.274664
  H      -6.667396     -6.181807      2.808789
  H      -5.913272     -7.035650      4.155481
  H      -4.539464     -5.832818      1.705648
  H      -4.537251     -7.526243      2.219438
  H      -1.720073     -3.782496      1.672271
  H      -3.284647     -4.410548      1.146087
  H      -1.305976     -5.649299      3.105129
  H      -2.054589     -6.373182      1.656130
  C      -3.772617     -2.353645      2.737862
  C      -3.720744     -1.886620      1.388364
  C      -4.310892     -0.707447      0.981571
  Cl     -4.218980     -0.352819     -0.712738
  C      -4.986949      0.160322      1.896496
  C      -5.689354      1.391659      1.519204
  O      -5.663331      1.929255      0.411374
  C      -6.548134      2.176740      2.526355
  O      -6.269193      2.407159      3.687223
  C      -4.969595     -0.245148      3.230432
  C      -4.389431     -1.442536      3.679572
  C      -4.467039     -1.685954      5.070583
  O      -4.152609     -2.775472      5.640666
  C      -6.580331     -4.016186      4.176787
  C      -6.947204     -3.370895      5.385431
  C      -7.890208     -2.363298      5.428226
  Cl     -8.213296     -1.657121      6.982389
  C      -8.546264     -1.904771      4.252081
  C      -9.532584     -0.826136      4.199663
  O     -10.179031     -0.355843      5.137344
  C      -9.779867     -0.073766      2.884112
  O      -8.892078      0.331718      2.157954
  C      -8.200189     -2.555851      3.061064
  C      -7.254412     -3.578954      2.984383
  C      -6.831288     -3.972298      1.632172
  O      -7.477632     -3.790445      0.607296
  C      -2.125103     -6.078719      7.259794
  C      -0.902803     -6.676573      7.684269
  C      -0.435241     -6.547785      8.977914
  Cl      1.130214     -7.214608      9.296181
  C      -1.163556     -5.854325      9.995673
  C      -0.757703     -5.779128     11.402716
  O       0.073421     -6.503155     11.955527
  C      -1.345549     -4.690046     12.317729
  O      -1.842153     -3.639285     11.965092
  C      -2.380964     -5.296674      9.590494
  C      -2.862002     -5.374462      8.280055
  C      -4.193479     -4.948494      8.019446
  O      -4.717134     -4.880463      6.885340
  H      -3.237325     -2.478371      0.617178
  H      -7.409200      2.662172      2.009794
  H      -5.433114      0.401589      3.975044
  H      -4.847948     -0.885864      5.722119
  H      -6.476845     -3.702504      6.307072
  H     -10.844889      0.235691      2.756442
  H      -8.644977     -2.228962      2.119803
  H      -5.807480     -4.405238      1.570476
  H      -0.267475     -7.194323      6.970189
  H      -1.155614     -4.936821     13.391071
  H      -3.006284     -4.794907     10.328219
  H      -4.833343     -4.712128      8.890402
  N      -1.722667     -3.892200      5.244760
  N      -0.707618     -3.433777      5.391079
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447448889177
  N      -3.273339     -3.563940      3.088605
  C      -2.589978     -4.313933      2.031614
  C      -2.211740     -5.694701      2.522994
  N      -3.303218     -6.220070      3.383382
  C      -4.541322     -6.461812      2.574979
  C      -5.762844     -6.189029      3.427812
  N      -5.592409     -4.965931      4.213760
  Mo     -3.646032     -4.605007      4.924129
  N      -2.599892     -6.193692      6.001259
  C      -1.944568     -7.189509      5.159075
  C      -2.888570     -7.492817      4.028227
  H      -1.756756     -8.115949      5.724338
  H      -0.965829     -6.831243      4.790211
  H      -3.794150     -7.966610      4.430691
  H      -2.441771     -8.165179      3.276869
  H      -6.662576     -6.161239      2.794016
  H      -5.911765     -7.026144      4.136557
  H      -4.527111     -5.791558      1.709147
  H      -4.530419     -7.495148      2.192523
  H      -1.680961     -3.783498      1.700572
  H      -3.240677     -4.399667      1.144085
  H      -1.297957     -5.656926      3.126802
  H      -2.038638     -6.375116      1.670805
  C      -3.753849     -2.350418      2.729817
  C      -3.675963     -1.879135      1.382917
  C      -4.270189     -0.705370      0.965018
  Cl     -4.131229     -0.340909     -0.723898
  C      -4.976122      0.152711      1.866184
  C      -5.700812      1.366274      1.474886
  O      -5.702567      1.881503      0.356252
  C      -6.543480      2.168106      2.483822
  O      -6.244456      2.424351      3.633871
  C      -4.974975     -0.250969      3.200882
  C      -4.391400     -1.442178      3.660994
  C      -4.481443     -1.681197      5.051919
  O      -4.160388     -2.765018      5.628675
  C      -6.585974     -4.011196      4.184184
  C      -6.959256     -3.379063      5.397571
  C      -7.911208     -2.379743      5.447833
  Cl     -8.241267     -1.689692      7.007725
  C      -8.569577     -1.917695      4.274251
  C      -9.568673     -0.850702      4.230352
  O     -10.226418     -0.402583      5.171085
  C      -9.814378     -0.081357      2.923886
  O      -8.926663      0.331628      2.201881
  C      -8.214054     -2.553850      3.078392
  C      -7.259357     -3.567908      2.994327
  C      -6.829760     -3.944006      1.639292
  O      -7.475391     -3.754865      0.615174
  C      -2.130867     -6.080989      7.262006
  C      -0.913961     -6.691572      7.684313
  C      -0.441760     -6.566601      8.976645
  Cl      1.117034     -7.250176      9.291568
  C      -1.160324     -5.864293      9.995335
  C      -0.750756     -5.793359     11.401477
  O       0.071304     -6.528646     11.953204
  C      -1.323358     -4.697109     12.317659
  O      -1.809459     -3.641121     11.965973
  C      -2.372256     -5.293684      9.592463
  C      -2.857614     -5.367736      8.283201
  C      -4.184993     -4.928333      8.025514
  O      -4.711159     -4.858309      6.892634
  H      -3.164483     -2.461803      0.623041
  H      -7.414290      2.641128      1.971754
  H      -5.456184      0.391926      3.937539
  H      -4.876347     -0.882472      5.696805
  H      -6.487102     -3.713841      6.317197
  H     -10.879715      0.228768      2.800128
  H      -8.659067     -2.221743      2.139140
  H      -5.802822     -4.368927      1.573283
  H      -0.285982     -7.217367      6.969596
  H      -1.130984     -4.944569     13.390415
  H      -2.990454     -4.784354     10.331008
  H      -4.819779     -4.682312      8.897547
  N      -1.726977     -3.887199      5.257026
  N      -0.711416     -3.430388      5.406347
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447590625514
  N      -3.266235     -3.559706      3.088420
  C      -2.563482     -4.306799      2.041930
  C      -2.199785     -5.690458      2.535684
  N      -3.301810     -6.207307      3.387407
  C      -4.535704     -6.435007      2.569375
  C      -5.759936     -6.177416      3.421774
  N      -5.596983     -4.959732      4.217968
  Mo     -3.648981     -4.595616      4.928309
  N      -2.606428     -6.191047      6.006064
  C      -1.960031     -7.193894      5.164727
  C      -2.902396     -7.485913      4.030427
  H      -1.785221     -8.122561      5.730703
  H      -0.975524     -6.847473      4.800324
  H      -3.813874     -7.952859      4.427383
  H      -2.458772     -8.159485      3.278329
  H      -6.658537     -6.149521      2.786525
  H      -5.904190     -7.020337      4.124619
  H      -4.517808     -5.743792      1.720391
  H      -4.521300     -7.459820      2.164793
  H      -1.644683     -3.779747      1.732766
  H      -3.197252     -4.383073      1.141530
  H      -1.290915     -5.659976      3.147026
  H      -2.024976     -6.372246      1.684915
  C      -3.743159     -2.347373      2.721863
  C      -3.637598     -1.871477      1.378316
  C      -4.237982     -0.704947      0.948345
  Cl     -4.051524     -0.326151     -0.732230
  C      -4.975991      0.142516      1.833036
  C      -5.727764      1.332984      1.425127
  O      -5.789623      1.803472      0.288786
  C      -6.518189      2.178079      2.441725
  O      -6.153916      2.491722      3.557926
  C      -4.991348     -0.258190      3.168666
  C      -4.403832     -1.442460      3.640894
  C      -4.508592     -1.677836      5.030902
  O      -4.177062     -2.754094      5.615514
  C      -6.595832     -4.010373      4.194253
  C      -6.977856     -3.390735      5.411211
  C      -7.937725     -2.398496      5.465185
  Cl     -8.276898     -1.719631      7.027480
  C      -8.594297     -1.932620      4.291869
  C      -9.601585     -0.872911      4.251199
  O     -10.274607     -0.446214      5.191216
  C      -9.830336     -0.083771      2.953018
  O      -8.935122      0.322992      2.236916
  C      -8.228992     -2.556463      3.092876
  C      -7.266635     -3.562576      3.005129
  C      -6.828094     -3.922363      1.648715
  O      -7.471617     -3.728261      0.624007
  C      -2.133131     -6.082507      7.265487
  C      -0.920475     -6.704817      7.684337
  C      -0.444005     -6.586695      8.975419
  Cl      1.109386     -7.284769      9.285780
  C      -1.153810     -5.879423      9.997124
  C      -0.741475     -5.816971     11.403060
  O       0.071621     -6.564647     11.951468
  C      -1.298382     -4.715659     12.322668
  O      -1.777471     -3.655304     11.974569
  C      -2.360073     -5.295393      9.597767
  C      -2.849602     -5.362995      8.289419
  C      -4.172440     -4.908925      8.035876
  O      -4.701569     -4.834231      6.904750
  H      -3.095315     -2.443600      0.631757
  H      -7.417815      2.624712      1.955936
  H      -5.491772      0.379708      3.896481
  H      -4.921684     -0.882205      5.668329
  H      -6.504585     -3.727112      6.329756
  H     -10.891150      0.242761      2.831544
  H      -8.671482     -2.219488      2.154317
  H      -5.797940     -4.338582      1.580181
  H      -0.298673     -7.234899      6.967392
  H      -1.105341     -4.967321     13.394418
  H      -2.971142     -4.780401     10.338349
  H      -4.801562     -4.653600      8.909410
  N      -1.734826     -3.876415      5.270951
  N      -0.719434     -3.419336      5.422677
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447722179543
  N      -3.258497     -3.554649      3.088173
  C      -2.533712     -4.297409      2.053107
  C      -2.184760     -5.684178      2.548628
  N      -3.298993     -6.192688      3.389411
  C      -4.527913     -6.405831      2.560658
  C      -5.755181     -6.163553      3.411387
  N      -5.599004     -4.953405      4.220497
  Mo     -3.650348     -4.585827      4.931529
  N      -2.612924     -6.187868      6.010123
  C      -1.976056     -7.197648      5.169325
  C      -2.916628     -7.477399      4.030731
  H      -1.814249     -8.128949      5.734937
  H      -0.985840     -6.863462      4.809205
  H      -3.834577     -7.936828      4.421477
  H      -2.475949     -8.152960      3.278669
  H      -6.651647     -6.133308      2.773265
  H      -5.898310     -7.013634      4.105816
  H      -4.505033     -5.696007      1.727350
  H      -4.510374     -7.422244      2.135596
  H      -1.606633     -3.771646      1.766950
  H      -3.148309     -4.366008      1.139164
  H      -1.281779     -5.661417      3.168688
  H      -2.007101     -6.366692      1.698988
  C      -3.734403     -2.344752      2.712294
  C      -3.602143     -1.865382      1.371952
  C      -4.208155     -0.706623      0.929664
  Cl     -3.977242     -0.310848     -0.740874
  C      -4.977582      0.130559      1.796881
  C      -5.747772      1.302526      1.372665
  O      -5.861494      1.728591      0.222997
  C      -6.482617      2.193459      2.391311
  O      -6.053253      2.551792      3.470245
  C      -5.010478     -0.265993      3.133191
  C      -4.418356     -1.442830      3.617773
  C      -4.537008     -1.674592      5.006496
  O      -4.194259     -2.742930      5.598880
  C      -6.604745     -4.011105      4.206137
  C      -6.994243     -3.405665      5.427470
  C      -7.963659     -2.422483      5.486609
  Cl     -8.311468     -1.755490      7.051501
  C      -8.620917     -1.952578      4.315222
  C      -9.637082     -0.900059      4.279610
  O     -10.326476     -0.497789      5.218389
  C      -9.845816     -0.087385      2.992313
  O      -8.940830      0.321666      2.289934
  C      -8.248311     -2.563577      3.111890
  C      -7.277180     -3.560409      3.019254
  C      -6.832093     -3.905575      1.660992
  O      -7.476106     -3.712065      0.636424
  C      -2.136413     -6.084179      7.268648
  C      -0.928708     -6.718369      7.685368
  C      -0.448943     -6.606617      8.975398
  Cl      1.098402     -7.319577      9.282920
  C      -1.150089     -5.893525      9.999494
  C      -0.735742     -5.838995     11.405515
  O       0.067530     -6.599081     11.951189
  C      -1.276915     -4.731973     12.327347
  O      -1.747828     -3.667023     11.982063
  C      -2.350105     -5.295980      9.602474
  C      -2.842667     -5.357552      8.294719
  C      -4.159966     -4.887043      8.044532
  O      -4.691222     -4.806553      6.914794
  H      -3.030702     -2.426607      0.638952
  H      -7.405545      2.624242      1.936106
  H      -5.532200      0.365573      3.851298
  H      -4.967941     -0.882470      5.636498
  H      -6.517626     -3.743303      6.343840
  H     -10.902425      0.251941      2.868780
  H      -8.692070     -2.223730      2.175210
  H      -5.797366     -4.309903      1.590989
  H      -0.312737     -7.253185      6.966950
  H      -1.084321     -4.987414     13.398350
  H      -2.954079     -4.774589     10.344361
  H      -4.783346     -4.621976      8.919248
  N      -1.740098     -3.866169      5.284891
  N      -0.724518     -3.409875      5.439732
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447850955909
  N      -3.250981     -3.547043      3.091120
  C      -2.502391     -4.283135      2.068015
  C      -2.167717     -5.673549      2.562791
  N      -3.293418     -6.176018      3.391189
  C      -4.517458     -6.375605      2.551712
  C      -5.749064     -6.149491      3.399524
  N      -5.600725     -4.947430      4.222481
  Mo     -3.652354     -4.576351      4.936117
  N      -2.619385     -6.185107      6.014350
  C      -1.991414     -7.201114      5.174056
  C      -2.927993     -7.466936      4.029698
  H      -1.843428     -8.135462      5.738481
  H      -0.995022     -6.879441      4.819637
  H      -3.852547     -7.919500      4.412754
  H      -2.489317     -8.143853      3.277610
  H      -6.642181     -6.116397      2.756918
  H      -5.893644     -7.007586      4.083647
  H      -4.489280     -5.650163      1.732341
  H      -4.495939     -7.384311      2.108769
  H      -1.568332     -3.756549      1.806793
  H      -3.095466     -4.344387      1.139790
  H      -1.270713     -5.659354      3.191408
  H      -1.987072     -6.355135      1.712961
  C      -3.727784     -2.341111      2.705203
  C      -3.569515     -1.859302      1.368017
  C      -4.182987     -0.710373      0.912807
  Cl     -3.910329     -0.294534     -0.746231
  C      -4.985694      0.114598      1.761339
  C      -5.774476      1.267030      1.319524
  O      -5.949274      1.636641      0.158095
  C      -6.445190      2.209349      2.335000
  O      -5.942522      2.607499      3.367422
  C      -5.034917     -0.275276      3.098641
  C      -4.435648     -1.443310      3.596202
  C      -4.565160     -1.671530      4.983565
  O      -4.210241     -2.732074      5.583210
  C      -6.614579     -4.013232      4.216354
  C      -7.007822     -3.418522      5.441233
  C      -7.985409     -2.443607      5.505183
  Cl     -8.337576     -1.783706      7.071801
  C      -8.646615     -1.972003      4.337303
  C      -9.668889     -0.923384      4.307767
  O     -10.370210     -0.541968      5.245934
  C      -9.856487     -0.086543      3.032289
  O      -8.941426      0.320554      2.342225
  C      -8.270814     -2.572930      3.129564
  C      -7.291258     -3.561064      3.031948
  C      -6.840685     -3.892026      1.671407
  O      -7.488546     -3.706633      0.647892
  C      -2.140636     -6.088006      7.272253
  C      -0.938408     -6.734546      7.687117
  C      -0.455989     -6.629392      8.976293
  Cl      1.085060     -7.357410      9.281497
  C      -1.148248     -5.910329     10.002725
  C      -0.731785     -5.863119     11.408737
  O       0.061856     -6.634999     11.951696
  C      -1.254261     -4.747802     12.331037
  O      -1.716316     -3.678531     11.986981
  C      -2.341953     -5.299465      9.607876
  C      -2.837058     -5.354893      8.300572
  C      -4.148191     -4.867411      8.053500
  O      -4.680791     -4.778847      6.924705
  H      -2.968647     -2.408441      0.649464
  H      -7.391643      2.628806      1.920031
  H      -5.582498      0.346543      3.805712
  H      -5.011990     -0.883257      5.607294
  H      -6.525249     -3.754908      6.354909
  H     -10.907088      0.271028      2.908763
  H      -8.718096     -2.231709      2.195191
  H      -5.798286     -4.276040      1.600458
  H      -0.328311     -7.274150      6.967323
  H      -1.059314     -5.004108     13.401441
  H      -2.938816     -4.771839     10.351032
  H      -4.766188     -4.593748      8.929243
  N      -1.744322     -3.856508      5.301138
  N      -0.728083     -3.402621      5.459721
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.447945191730
  N      -3.236408     -3.536335      3.095755
  C      -2.462845     -4.267899      2.087378
  C      -2.147267     -5.663694      2.580892
  N      -3.288804     -6.157494      3.392645
  C      -4.506967     -6.338848      2.540701
  C      -5.742086     -6.125895      3.385118
  N      -5.596479     -4.935465      4.225612
  Mo     -3.648450     -4.564602      4.941840
  N      -2.629333     -6.185317      6.018996
  C      -2.013360     -7.208739      5.178696
  C      -2.946975     -7.456255      4.027192
  H      -1.883045     -8.147276      5.740511
  H      -1.009668     -6.902060      4.831428
  H      -3.880475     -7.897521      4.401635
  H      -2.512970     -8.136363      3.275211
  H      -6.631219     -6.083294      2.737639
  H      -5.893094     -6.994247      4.054579
  H      -4.471556     -5.600942      1.732960
  H      -4.485049     -7.340611      2.081925
  H      -1.521824     -3.741290      1.852467
  H      -3.031266     -4.323199      1.143801
  H      -1.258486     -5.661051      3.221079
  H      -1.962507     -6.344016      1.730875
  C      -3.715279     -2.336020      2.697387
  C      -3.530498     -1.852974      1.363367
  C      -4.150421     -0.714624      0.893113
  Cl     -3.837876     -0.284778     -0.755779
  C      -4.988112      0.097096      1.720900
  C      -5.789273      1.233449      1.258909
  O      -5.976920      1.571522      0.089956
  C      -6.451655      2.192478      2.263318
  O      -5.934259      2.597555      3.285894
  C      -5.057336     -0.285997      3.058693
  C      -4.449697     -1.443570      3.571617
  C      -4.589777     -1.666638      4.958303
  O      -4.222638     -2.718611      5.566234
  C      -6.617973     -4.008334      4.227643
  C      -7.013071     -3.424355      5.456523
  C      -7.997747     -2.457341      5.527553
  Cl     -8.351698     -1.807634      7.098406
  C      -8.664687     -1.982901      4.365073
  C      -9.694246     -0.939711      4.345852
  O     -10.405363     -0.580236      5.284704
  C      -9.882271     -0.087846      3.080177
  O      -8.967453      0.331060      2.397513
  C      -8.286747     -2.572347      3.151792
  C      -7.299582     -3.552655      3.046950
  C      -6.845396     -3.870119      1.683625
  O      -7.495993     -3.688578      0.661490
  C      -2.146922     -6.094771      7.275997
  C      -0.952808     -6.757977      7.688903
  C      -0.465835     -6.658857      8.976628
  Cl      1.065884     -7.408055      9.278408
  C      -1.144769     -5.929286     10.004829
  C      -0.724367     -5.887434     11.409882
  O       0.054599     -6.674064     11.952750
  C      -1.231579     -4.766198     12.333356
  O      -1.683038     -3.691859     11.990899
  C      -2.330363     -5.301676      9.612507
  C      -2.829546     -5.350899      8.306341
  C      -4.132550     -4.841683      8.063407
  O      -4.666757     -4.743396      6.935997
  H      -2.900760     -2.390104      0.660697
  H      -7.401606      2.609887      1.855573
  H      -5.632525      0.326176      3.752291
  H      -5.052302     -0.881823      5.574898
  H      -6.524749     -3.761147      6.366923
  H     -10.933909      0.266730      2.957166
  H      -8.738612     -2.228454      2.220571
  H      -5.797183     -4.238808      1.612859
  H      -0.351869     -7.306778      6.968483
  H      -1.038273     -5.025564     13.403305
  H      -2.917203     -4.764372     10.356694
  H      -4.743261     -4.557513      8.940761
  N      -1.743276     -3.851640      5.320024
  N      -0.725464     -3.402986      5.484261
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448002778900
  N      -3.219264     -3.526963      3.100172
  C      -2.421199     -4.254419      2.108242
  C      -2.123376     -5.655190      2.599469
  N      -3.279031     -6.142851      3.392602
  C      -4.488612     -6.306559      2.524465
  C      -5.732507     -6.104642      3.360558
  N      -5.593569     -4.924761      4.219036
  Mo     -3.648337     -4.557156      4.944475
  N      -2.643637     -6.187951      6.022455
  C      -2.037013     -7.220445      5.185710
  C      -2.960418     -7.448982      4.023832
  H      -1.927983     -8.161955      5.747139
  H      -1.024489     -6.930303      4.849774
  H      -3.903428     -7.879562      4.386320
  H      -2.528155     -8.130923      3.272528
  H      -6.614916     -6.052575      2.704822
  H      -5.892376     -6.982668      4.014882
  H      -4.442628     -5.557583      1.727809
  H      -4.464172     -7.302113      2.052003
  H      -1.473609     -3.727820      1.901439
  H      -2.963833     -4.303732      1.149550
  H      -1.243308     -5.664038      3.251507
  H      -1.933681     -6.333249      1.748767
  C      -3.699780     -2.331606      2.690483
  C      -3.493234     -1.846713      1.359745
  C      -4.121583     -0.718523      0.876787
  Cl     -3.778076     -0.276818     -0.763431
  C      -4.988538      0.079962      1.687016
  C      -5.806622      1.197329      1.205017
  O      -6.016041      1.493687      0.028585
  C      -6.464545      2.172304      2.196851
  O      -5.940618      2.580694      3.214848
  C      -5.072506     -0.297111      3.025008
  C      -4.455741     -1.444626      3.550689
  C      -4.599889     -1.661593      4.937125
  O      -4.224268     -2.707396      5.550863
  C      -6.623601     -4.006388      4.232663
  C      -7.018213     -3.436200      5.467954
  C      -8.009374     -2.476941      5.550734
  Cl     -8.360093     -1.841541      7.129209
  C      -8.684109     -1.997421      4.395758
  C      -9.719509     -0.959686      4.389531
  O     -10.432062     -0.615582      5.332631
  C      -9.899991     -0.083893      3.138690
  O      -8.980688      0.342957      2.466829
  C      -8.305257     -2.571483      3.175384
  C      -7.311276     -3.543401      3.058331
  C      -6.854052     -3.839009      1.690557
  O      -7.510345     -3.660815      0.671830
  C      -2.160327     -6.103253      7.279443
  C      -0.975246     -6.782565      7.692598
  C      -0.485595     -6.687043      8.979596
  Cl      1.035869     -7.457204      9.281378
  C      -1.152482     -5.945501     10.006944
  C      -0.727986     -5.904531     11.410618
  O       0.045205     -6.697480     11.952734
  C      -1.204935     -4.764119     12.326769
  O      -1.640375     -3.685418     11.977110
  C      -2.330414     -5.303488      9.615084
  C      -2.832317     -5.349300      8.309660
  C      -4.127383     -4.821521      8.067438
  O      -4.660248     -4.714141      6.939649
  H      -2.837672     -2.371434      0.671525
  H      -7.415368      2.589913      1.792288
  H      -5.671202      0.305048      3.707294
  H      -5.070618     -0.878441      5.549477
  H      -6.522925     -3.775991      6.373561
  H     -10.948943      0.279395      3.018694
  H      -8.761686     -2.220574      2.248824
  H      -5.797285     -4.182831      1.616277
  H      -0.383092     -7.342072      6.973224
  H      -0.999158     -5.012557     13.396912
  H      -2.908806     -4.756579     10.358850
  H      -4.733829     -4.528160      8.944546
  N      -1.744384     -3.851137      5.336934
  N      -0.724388     -3.409838      5.507890
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448053393991
  N      -3.212182     -3.520812      3.102439
  C      -2.399387     -4.246292      2.120943
  C      -2.110921     -5.649947      2.611333
  N      -3.275330     -6.133509      3.394244
  C      -4.479665     -6.285400      2.517412
  C      -5.726256     -6.093059      3.351049
  N      -5.590928     -4.920613      4.220325
  Mo     -3.646176     -4.550747      4.948300
  N      -2.651880     -6.189460      6.026006
  C      -2.050861     -7.225816      5.189652
  C      -2.970259     -7.443926      4.022192
  H      -1.952875     -8.169422      5.749646
  H      -1.034038     -6.943580      4.860101
  H      -3.918450     -7.868438      4.377973
  H      -2.539417     -8.126336      3.270585
  H      -6.606960     -6.036307      2.693558
  H      -5.886246     -6.977559      3.996370
  H      -4.429243     -5.526709      1.730451
  H      -4.453573     -7.275471      2.033376
  H      -1.448724     -3.719265      1.929981
  H      -2.927212     -4.293073      1.153932
  H      -1.235794     -5.664954      3.269933
  H      -1.918198     -6.327090      1.760593
  C      -3.696094     -2.329946      2.684941
  C      -3.479441     -1.845876      1.355416
  C      -4.111601     -0.723142      0.864124
  Cl     -3.752351     -0.282700     -0.773513
  C      -4.991212      0.071382      1.664406
  C      -5.815992      1.179194      1.168913
  O      -6.021581      1.460826     -0.011567
  C      -6.478936      2.162242      2.149744
  O      -5.958446      2.582450      3.164593
  C      -5.086759     -0.304548      3.001919
  C      -4.466678     -1.446784      3.535852
  C      -4.616171     -1.660235      4.922223
  O      -4.233314     -2.700679      5.540177
  C      -6.624164     -4.005755      4.238375
  C      -7.022057     -3.445714      5.477486
  C      -8.014938     -2.488878      5.566678
  Cl     -8.368369     -1.867198      7.150726
  C      -8.688745     -2.002005      4.414563
  C      -9.724423     -0.965440      4.414396
  O     -10.442486     -0.631316      5.356970
  C      -9.907455     -0.083441      3.168241
  O      -8.988806      0.346573      2.497453
  C      -8.306247     -2.565604      3.190684
  C      -7.310660     -3.534925      3.066879
  C      -6.850394     -3.816484      1.697003
  O      -7.505810     -3.629110      0.679486
  C      -2.165691     -6.107598      7.282365
  C      -0.985921     -6.797405      7.693870
  C      -0.492633     -6.705194      8.979787
  Cl      1.022466     -7.489082      9.278410
  C      -1.150391     -5.956732     10.007853
  C      -0.722162     -5.916994     11.410167
  O       0.039807     -6.719594     11.954191
  C      -1.192105     -4.774439     12.327379
  O      -1.620726     -3.692804     11.978399
  C      -2.323503     -5.305048      9.618151
  C      -2.828809     -5.347201      8.313787
  C      -4.117954     -4.805095      8.074148
  O      -4.651088     -4.690398      6.947248
  H      -2.810985     -2.365319      0.675618
  H      -7.430047      2.574623      1.740459
  H      -5.696400      0.293810      3.677651
  H      -5.095325     -0.879295      5.530884
  H      -6.527206     -3.791063      6.381220
  H     -10.957231      0.277473      3.048490
  H      -8.760781     -2.206829      2.266074
  H      -5.792158     -4.155775      1.620381
  H      -0.400301     -7.363348      6.974282
  H      -0.988781     -5.025229     13.397408
  H      -2.895189     -4.751991     10.362603
  H      -4.719715     -4.504806      8.952128
  N      -1.747414     -3.848123      5.348587
  N      -0.727196     -3.408728      5.524457
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448088521501
  N      -3.210971     -3.517098      3.103798
  C      -2.390021     -4.240414      2.127910
  C      -2.102661     -5.645056      2.617105
  N      -3.270075     -6.129428      3.395046
  C      -4.471844     -6.275871      2.513969
  C      -5.720557     -6.087692      3.345379
  N      -5.588867     -4.919536      4.220238
  Mo     -3.643750     -4.548292      4.951045
  N      -2.656451     -6.192062      6.029406
  C      -2.055735     -7.228602      5.192784
  C      -2.969946     -7.441617      4.020687
  H      -1.962443     -8.173886      5.750809
  H      -1.036942     -6.948208      4.868192
  H      -3.920230     -7.865652      4.371145
  H      -2.536960     -8.122629      3.269103
  H      -6.599911     -6.029118      2.686228
  H      -5.880727     -6.975388      3.986139
  H      -4.418322     -5.512896      1.731462
  H      -4.445288     -7.263700      2.025332
  H      -1.439169     -3.711058      1.944311
  H      -2.910086     -4.287844      1.156662
  H      -1.228877     -5.662594      3.277457
  H      -1.908088     -6.320463      1.765354
  C      -3.702428     -2.330874      2.681574
  C      -3.494006     -1.852965      1.348584
  C      -4.130759     -0.732965      0.855941
  Cl     -3.786922     -0.306021     -0.788745
  C      -5.003289      0.066416      1.658692
  C      -5.827676      1.174931      1.161376
  O      -6.019084      1.461540     -0.019879
  C      -6.503181      2.148333      2.142216
  O      -5.997200      2.559824      3.167818
  C      -5.094371     -0.305777      2.997084
  C      -4.472571     -1.447093      3.531667
  C      -4.616851     -1.657820      4.918722
  O      -4.231153     -2.696683      5.536757
  C      -6.620944     -4.004343      4.238743
  C      -7.021338     -3.447707      5.479227
  C      -8.012766     -2.489574      5.569763
  Cl     -8.368537     -1.873095      7.155780
  C      -8.682717     -1.997620      4.417394
  C      -9.713210     -0.957319      4.416286
  O     -10.431823     -0.618678      5.357198
  C      -9.893478     -0.076278      3.169263
  O      -8.971580      0.355982      2.503795
  C      -8.299569     -2.559965      3.193390
  C      -7.306214     -3.530761      3.068045
  C      -6.846220     -3.809240      1.697380
  O      -7.501323     -3.617227      0.680660
  C      -2.169645     -6.112438      7.285925
  C      -0.992903     -6.807787      7.697357
  C      -0.498227     -6.716948      8.982849
  Cl      1.013407     -7.507940      9.280899
  C      -1.151608     -5.964613     10.010718
  C      -0.720895     -5.923089     11.412115
  O       0.035694     -6.729289     11.958382
  C      -1.185718     -4.776766     12.327485
  O      -1.610400     -3.694307     11.976394
  C      -2.322537     -5.308966      9.621794
  C      -2.829020     -5.349550      8.317728
  C      -4.113689     -4.798074      8.078124
  O      -4.644543     -4.675076      6.951045
  H      -2.829706     -2.375857      0.667328
  H      -7.450127      2.564264      1.726524
  H      -5.700677      0.295314      3.673795
  H      -5.093559     -0.876048      5.528313
  H      -6.528528     -3.796196      6.382782
  H     -10.943451      0.281650      3.042918
  H      -8.751569     -2.197432      2.269007
  H      -5.788596     -4.150059      1.619405
  H      -0.410341     -7.377234      6.978127
  H      -0.985098     -5.027161     13.398129
  H      -2.891154     -4.752650     10.366208
  H      -4.714306     -4.495093      8.955962
  N      -1.745963     -3.848988      5.352699
  N      -0.724853     -3.412664      5.532256
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448130778946
  N      -3.205108     -3.508949      3.105962
  C      -2.365773     -4.228440      2.143197
  C      -2.086837     -5.635338      2.631436
  N      -3.262746     -6.116254      3.398183
  C      -4.458875     -6.249557      2.508086
  C      -5.711330     -6.076344      3.336779
  N      -5.588533     -4.915602      4.222105
  Mo     -3.642548     -4.539192      4.956766
  N      -2.666454     -6.193054      6.035401
  C      -2.070476     -7.232760      5.198624
  C      -2.976542     -7.433374      4.018961
  H      -1.990242     -8.180905      5.753913
  H      -1.046713     -6.960616      4.883066
  H      -3.932044     -7.853548      4.359513
  H      -2.541971     -8.112674      3.266823
  H      -6.589305     -6.017390      2.675961
  H      -5.866753     -6.970508      3.969633
  H      -4.402180     -5.471263      1.741264
  H      -4.428504     -7.228767      2.002570
  H      -1.411705     -3.698261      1.979353
  H      -2.867878     -4.272753      1.162559
  H      -1.217891     -5.658926      3.297905
  H      -1.888596     -6.309373      1.779387
  C      -3.701999     -2.328689      2.673828
  C      -3.486069     -1.853566      1.341160
  C      -4.128214     -0.740254      0.839310
  Cl     -3.767558     -0.316790     -0.802553
  C      -5.011361      0.056466      1.633105
  C      -5.846232      1.152525      1.123829
  O      -6.057420      1.412330     -0.059779
  C      -6.503503      2.147090      2.095536
  O      -5.983001      2.577472      3.105642
  C      -5.107353     -0.310300      2.972548
  C      -4.482949     -1.446313      3.515193
  C      -4.629239     -1.651909      4.902572
  O      -4.236243     -2.684775      5.525423
  C      -6.623420     -4.004398      4.243242
  C      -7.029244     -3.457728      5.486894
  C      -8.024475     -2.504095      5.582750
  Cl     -8.385868     -1.901429      7.172810
  C      -8.693498     -2.006296      4.432048
  C      -9.723865     -0.966911      4.435517
  O     -10.443816     -0.633391      5.377743
  C      -9.900736     -0.076376      3.194669
  O      -8.976920      0.355387      2.531398
  C      -8.306446     -2.560682      3.205838
  C      -7.309447     -3.526792      3.074759
  C      -6.849904     -3.792704      1.701165
  O      -7.508466     -3.594725      0.687766
  C      -2.176738     -6.118404      7.291403
  C      -1.006559     -6.826538      7.700960
  C      -0.508629     -6.741854      8.985504
  Cl      0.994505     -7.549990      9.280951
  C      -1.152068     -5.982906     10.014767
  C      -0.717569     -5.945179     11.415140
  O       0.029681     -6.760522     11.960690
  C      -1.164184     -4.790714     12.329585
  O      -1.578799     -3.704740     11.977496
  C      -2.316277     -5.314779      9.628446
  C      -2.825805     -5.349330      8.325090
  C      -4.101464     -4.777881      8.087675
  O      -4.630789     -4.642253      6.961223
  H      -2.810005     -2.372734      0.668863
  H      -7.454477      2.559543      1.684903
  H      -5.720119      0.290279      3.643945
  H      -5.111406     -0.870507      5.508491
  H      -6.535993     -3.809262      6.388977
  H     -10.949043      0.287542      3.072106
  H      -8.758020     -2.193423      2.283257
  H      -5.791401     -4.128063      1.615716
  H      -0.431204     -7.402573      6.981303
  H      -0.962011     -5.041053     13.399973
  H      -2.877252     -4.751941     10.373781
  H      -4.696914     -4.466684      8.966125
  N      -1.749008     -3.842987      5.365552
  N      -0.727348     -3.409420      5.550780
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448164336592
  N      -3.204910     -3.504838      3.105883
  C      -2.360870     -4.222518      2.145798
  C      -2.081178     -5.629012      2.634397
  N      -3.257825     -6.110368      3.399146
  C      -4.453819     -6.243159      2.508638
  C      -5.706541     -6.075333      3.338081
  N      -5.587378     -4.915169      4.224111
  Mo     -3.640279     -4.534550      4.959098
  N      -2.667248     -6.191439      6.038092
  C      -2.070266     -7.230145      5.200722
  C      -2.972914     -7.428364      4.018576
  H      -1.992153     -8.179453      5.754304
  H      -1.045569     -6.958105      4.888002
  H      -3.928910     -7.850126      4.355747
  H      -2.535700     -8.106156      3.266566
  H      -6.585150     -6.019400      2.677921
  H      -5.858165     -6.970323      3.970754
  H      -4.399479     -5.460934      1.745676
  H      -4.421560     -7.220263      1.999304
  H      -1.407293     -3.690424      1.985380
  H      -2.859538     -4.268396      1.163702
  H      -1.212836     -5.652498      3.301590
  H      -1.881647     -6.302720      1.782340
  C      -3.706129     -2.327632      2.669922
  C      -3.494011     -1.856189      1.335381
  C      -4.138576     -0.745131      0.831821
  Cl     -3.784385     -0.327615     -0.812745
  C      -5.020583      0.053016      1.625306
  C      -5.853735      1.149754      1.115000
  O      -6.067989      1.406734     -0.068651
  C      -6.504826      2.148951      2.086064
  O      -5.983402      2.576050      3.097126
  C      -5.112655     -0.309505      2.966272
  C      -4.486142     -1.443477      3.510234
  C      -4.628715     -1.646455      4.898333
  O      -4.233988     -2.678152      5.522059
  C      -6.622393     -4.004474      4.243598
  C      -7.026666     -3.455751      5.486941
  C      -8.022097     -2.502599      5.583305
  Cl     -8.382606     -1.899377      7.172814
  C      -8.693114     -2.005976      4.432852
  C      -9.721292     -0.964251      4.436722
  O     -10.434334     -0.623663      5.381858
  C      -9.900320     -0.076408      3.194492
  O      -8.977952      0.353523      2.528167
  C      -8.308432     -2.563036      3.206893
  C      -7.311518     -3.529501      3.075323
  C      -6.857726     -3.798468      1.700213
  O      -7.521106     -3.602759      0.689360
  C      -2.177629     -6.119599      7.294426
  C      -1.009531     -6.831499      7.703747
  C      -0.512794     -6.751666      8.988966
  Cl      0.987158     -7.565578      9.284747
  C      -1.155136     -5.993240     10.019451
  C      -0.721688     -5.960001     11.420555
  O       0.023253     -6.778490     11.964310
  C      -1.161379     -4.803247     12.335523
  O      -1.570305     -3.714931     11.984024
  C      -2.316569     -5.320480      9.633368
  C      -2.824740     -5.350647      8.329262
  C      -4.096034     -4.770407      8.091368
  O      -4.622689     -4.627341      6.964454
  H      -2.819619     -2.377089      0.662909
  H      -7.452486      2.567143      1.673551
  H      -5.723734      0.293101      3.637298
  H      -5.109335     -0.863778      5.503880
  H      -6.531686     -3.805552      6.388786
  H     -10.948295      0.289521      3.075423
  H      -8.762598     -2.198205      2.284637
  H      -5.800075     -4.134582      1.609464
  H      -0.435013     -7.408026      6.983823
  H      -0.958685     -5.054705     13.405583
  H      -2.876575     -4.757283     10.379118
  H      -4.690771     -4.457082      8.969471
  N      -1.747146     -3.839776      5.367507
  N      -0.725123     -3.407557      5.554417
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448201235883
  N      -3.201697     -3.496952      3.104666
  C      -2.352111     -4.212319      2.147316
  C      -2.071081     -5.617675      2.637745
  N      -3.248492     -6.098059      3.400576
  C      -4.445073     -6.230009      2.510566
  C      -5.697355     -6.070295      3.342756
  N      -5.582733     -4.910375      4.229260
  Mo     -3.632495     -4.524034      4.962778
  N      -2.664869     -6.185860      6.042594
  C      -2.067145     -7.222940      5.203570
  C      -2.965795     -7.417496      4.018326
  H      -1.991680     -8.174130      5.754200
  H      -1.041366     -6.951176      4.893970
  H      -3.922487     -7.841155      4.350872
  H      -2.525223     -8.093443      3.266550
  H      -6.577534     -6.019144      2.684416
  H      -5.843045     -6.966189      3.975530
  H      -4.395796     -5.441518      1.753816
  H      -4.410134     -7.203601      1.994951
  H      -1.399994     -3.676926      1.989821
  H      -2.847773     -4.262000      1.164254
  H      -1.203754     -5.640270      3.306235
  H      -1.870118     -6.292154      1.786612
  C      -3.710753     -2.325294      2.661967
  C      -3.508134     -1.861539      1.323331
  C      -4.160519     -0.756944      0.815957
  Cl     -3.821849     -0.350528     -0.834344
  C      -5.040384      0.043628      1.609318
  C      -5.873253      1.139523      1.098344
  O      -6.097354      1.389653     -0.085147
  C      -6.514520      2.147022      2.067911
  O      -5.991197      2.569740      3.079917
  C      -5.122277     -0.309520      2.953746
  C      -4.489021     -1.437868      3.500332
  C      -4.621723     -1.633824      4.890340
  O      -4.223035     -2.662832      5.515766
  C      -6.617426     -3.999857      4.246057
  C      -7.015594     -3.443963      5.488177
  C      -8.010969     -2.491239      5.585142
  Cl     -8.364671     -1.881159      7.172640
  C      -8.688183     -2.000008      4.435364
  C      -9.714225     -0.955665      4.439326
  O     -10.416644     -0.604289      5.388528
  C      -9.903158     -0.077840      3.191902
  O      -8.986750      0.351391      2.517259
  C      -8.310515     -2.564605      3.210422
  C      -7.314300     -3.532327      3.078601
  C      -6.872989     -3.811050      1.701415
  O      -7.545896     -3.622421      0.695270
  C      -2.176619     -6.120358      7.299999
  C      -1.012442     -6.839108      7.709121
  C      -0.519832     -6.770279      8.996408
  Cl      0.974632     -7.593763      9.293019
  C      -1.161940     -6.014893     10.029556
  C      -0.733250     -5.993106     11.432772
  O       0.004047     -6.820127     11.973552
  C      -1.165979     -4.836917     12.351671
  O      -1.566165     -3.744139     12.004022
  C      -2.317319     -5.332466      9.643243
  C      -2.821039     -5.352399      8.337038
  C      -4.083446     -4.755025      8.097466
  O      -4.603706     -4.597898      6.969224
  H      -2.836820     -2.384642      0.649631
  H      -7.457595      2.572157      1.652179
  H      -5.730950      0.296167      3.623970
  H      -5.097452     -0.847614      5.495140
  H      -6.515677     -3.788497      6.389363
  H     -10.952947      0.284511      3.077970
  H      -8.771068     -2.206449      2.288736
  H      -5.816539     -4.147856      1.601428
  H      -0.437921     -7.414393      6.988268
  H      -0.966776     -5.094384     13.420969
  H      -2.876231     -4.769294     10.389774
  H      -4.677142     -4.437053      8.974424
  N      -1.737685     -3.834030      5.368150
  N      -0.714194     -3.405685      5.556545
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448212684756
  N      -3.198964     -3.492157      3.102520
  C      -2.348076     -4.207456      2.145895
  C      -2.066148     -5.611810      2.638485
  N      -3.243585     -6.090771      3.401846
  C      -4.441010     -6.222939      2.513133
  C      -5.692139     -6.066804      3.347850
  N      -5.578494     -4.906117      4.233505
  Mo     -3.626182     -4.516516      4.964479
  N      -2.661526     -6.180574      6.044808
  C      -2.063318     -7.216746      5.204930
  C      -2.961486     -7.410576      4.019255
  H      -1.988266     -8.168483      5.754616
  H      -1.037405     -6.944678      4.896033
  H      -3.918289     -7.834538      4.350870
  H      -2.520429     -8.086139      3.267426
  H      -6.573849     -6.018254      2.691464
  H      -5.834452     -6.962683      3.981268
  H      -4.395304     -5.432024      1.758792
  H      -4.404656     -7.195082      1.994936
  H      -1.397076     -3.670446      1.987803
  H      -2.843975     -4.260019      1.163219
  H      -1.199203     -5.633090      3.307518
  H      -1.864935     -6.287706      1.788560
  C      -3.712317     -2.323858      2.656007
  C      -3.514476     -1.864396      1.315193
  C      -4.171657     -0.763905      0.805069
  Cl     -3.841164     -0.364636     -0.848659
  C      -5.051081      0.038015      1.597640
  C      -5.884640      1.132589      1.086177
  O      -6.109850      1.381572     -0.097548
  C      -6.526610      2.142049      2.054107
  O      -6.006838      2.563765      3.068298
  C      -5.128627     -0.310508      2.943789
  C      -4.491196     -1.435175      3.492493
  C      -4.618382     -1.626219      4.883741
  O      -4.216240     -2.652748      5.510603
  C      -6.612997     -3.995413      4.248720
  C      -7.006315     -3.434368      5.490139
  C      -8.000798     -2.480972      5.587686
  Cl     -8.348060     -1.865205      7.174260
  C      -8.682652     -1.994018      4.438742
  C      -9.708720     -0.949690      4.442831
  O     -10.404580     -0.592011      5.394460
  C      -9.907310     -0.080041      3.191356
  O      -8.996419      0.349128      2.509355
  C      -8.310050     -2.563425      3.214521
  C      -7.314447     -3.531890      3.082104
  C      -6.880281     -3.815847      1.703915
  O      -7.558569     -3.631286      0.700533
  C      -2.174506     -6.119056      7.302998
  C      -1.012453     -6.841590      7.711712
  C      -0.523289     -6.780574      9.000687
  Cl      0.968414     -7.608939      9.297315
  C      -1.166468     -6.028972     10.035990
  C      -0.742481     -6.016848     11.440846
  O      -0.010317     -6.850034     11.979052
  C      -1.173227     -4.863913     12.364658
  O      -1.567766     -3.767575     12.021734
  C      -2.317971     -5.340331      9.649456
  C      -2.818029     -5.352522      8.341660
  C      -4.074834     -4.744642      8.100928
  O      -4.590452     -4.579122      6.971683
  H      -2.843923     -2.387810      0.640947
  H      -7.466952      2.568341      1.633451
  H      -5.737000      0.296543      3.613028
  H      -5.091635     -0.837980      5.487855
  H      -6.503223     -3.775749      6.390768
  H     -10.959158      0.277600      3.081006
  H      -8.774260     -2.208891      2.293248
  H      -5.824400     -4.152842      1.598937
  H      -0.436910     -7.414527      6.989811
  H      -0.978003     -5.127731     13.433131
  H      -2.876738     -4.778040     10.396720
  H      -4.668113     -4.423511      8.976942
  N      -1.731414     -3.830237      5.367303
  N      -0.706992     -3.404025      5.555949
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448228261878
  N      -3.193112     -3.485773      3.098186
  C      -2.342873     -4.202204      2.141437
  C      -2.060130     -5.605017      2.637390
  N      -3.236998     -6.080938      3.403355
  C      -4.436213     -6.212950      2.517258
  C      -5.685356     -6.059086      3.355623
  N      -5.571259     -4.896785      4.239284
  Mo     -3.615636     -4.505371      4.965593
  N      -2.654661     -6.171827      6.047122
  C      -2.056401     -7.207110      5.205935
  C      -2.955229     -7.400878      4.021001
  H      -1.980679     -8.159259      5.754761
  H      -1.030844     -6.934419      4.896576
  H      -3.911882     -7.824523      4.353131
  H      -2.514835     -8.076630      3.268992
  H      -6.569101     -6.013143      2.701824
  H      -5.824715     -6.954349      3.990346
  H      -4.394292     -5.420187      1.764748
  H      -4.399397     -7.183941      1.996914
  H      -1.393145     -3.664082      1.980307
  H      -2.840964     -4.258272      1.160119
  H      -1.193043     -5.624316      3.306322
  H      -1.859816     -6.283660      1.789526
  C      -3.711743     -2.321604      2.647050
  C      -3.521027     -1.868357      1.303052
  C      -4.185649     -0.773950      0.789319
  Cl     -3.866466     -0.383688     -0.868854
  C      -5.064430      0.029623      1.581048
  C      -5.903743      1.118674      1.068472
  O      -6.135264      1.361033     -0.115639
  C      -6.544844      2.132967      2.033061
  O      -6.025211      2.559879      3.044953
  C      -5.134243     -0.311466      2.929742
  C      -4.490276     -1.430769      3.481306
  C      -4.607829     -1.613961      4.874442
  O      -4.200716     -2.636754      5.503341
  C      -6.605459     -3.986047      4.254020
  C      -6.991020     -3.417242      5.494563
  C      -7.984889     -2.463476      5.592958
  Cl     -8.320523     -1.836859      7.177932
  C      -8.674991     -1.984597      4.445641
  C      -9.703880     -0.943213      4.449866
  O     -10.393514     -0.580106      5.403860
  C      -9.917895     -0.085708      3.192631
  O      -9.015381      0.344898      2.500472
  C      -8.310127     -2.561121      3.222596
  C      -7.314452     -3.529405      3.089238
  C      -6.888943     -3.820174      1.710067
  O      -7.574139     -3.643002      0.710035
  C      -2.170451     -6.116517      7.306726
  C      -1.011271     -6.844022      7.715267
  C      -0.527919     -6.794059      9.006867
  Cl      0.960920     -7.627417      9.303780
  C      -1.173937     -6.048722     10.044990
  C      -0.758322     -6.051156     11.452385
  O      -0.035324     -6.894189     11.987655
  C      -1.190330     -4.905509     12.384479
  O      -1.579105     -3.804597     12.049663
  C      -2.319821     -5.351506      9.657610
  C      -2.813776     -5.352383      8.347304
  C      -4.062578     -4.730180      8.104193
  O      -4.570803     -4.553142      6.973197
  H      -2.851170     -2.391686      0.627947
  H      -7.485372      2.555791      1.609286
  H      -5.741875      0.297350      3.598021
  H      -5.076123     -0.822150      5.477814
  H      -6.482190     -3.752996      6.394064
  H     -10.973370      0.262683      3.086535
  H      -8.780414     -2.212587      2.302101
  H      -5.832547     -4.154304      1.599879
  H      -0.433152     -7.412241      6.991718
  H      -1.003407     -5.180256     13.451672
  H      -2.878808     -4.790604     10.405757
  H      -4.655813     -4.404638      8.978506
  N      -1.718713     -3.825485      5.363415
  N      -0.692236     -3.403408      5.550807
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448237920359
  N      -3.188281     -3.480915      3.093716
  C      -2.339462     -4.199465      2.137133
  C      -2.056880     -5.601157      2.635969
  N      -3.233225     -6.074138      3.405039
  C      -4.434264     -6.205953      2.521609
  C      -5.681176     -6.052117      3.363049
  N      -5.565172     -4.888260      4.244544
  Mo     -3.606968     -4.496328      4.966042
  N      -2.648872     -6.164436      6.048518
  C      -2.050790     -7.199320      5.206459
  C      -2.951449     -7.393848      4.023108
  H      -1.973937     -8.151371      5.755235
  H      -1.025735     -6.925958      4.896132
  H      -3.907838     -7.816470      4.357232
  H      -2.513010     -8.070333      3.270671
  H      -6.566746     -6.007552      2.711645
  H      -5.818800     -6.946610      3.999141
  H      -4.394406     -5.413205      1.769031
  H      -4.398135     -7.176874      2.000989
  H      -1.390106     -3.661654      1.973001
  H      -2.839351     -4.257632      1.156844
  H      -1.189209     -5.619221      3.304193
  H      -1.858195     -6.282290      1.789799
  C      -3.710117     -2.319593      2.639332
  C      -3.522620     -1.870299      1.293434
  C      -4.191605     -0.779784      0.776886
  Cl     -3.876263     -0.394797     -0.883408
  C      -5.071183      0.024509      1.567091
  C      -5.915632      1.108701      1.052986
  O      -6.148500      1.347674     -0.131616
  C      -6.561714      2.122587      2.015261
  O      -6.044728      2.555057      3.025964
  C      -5.137304     -0.311862      2.917236
  C      -4.489272     -1.427452      3.471451
  C      -4.600884     -1.604947      4.865807
  O      -4.189328     -2.624355      5.496720
  C      -6.599365     -3.977597      4.259288
  C      -6.979664     -3.403177      5.499135
  C      -7.973488     -2.449444      5.597741
  Cl     -8.300732     -1.814471      7.181544
  C      -8.670119     -1.977379      4.451794
  C      -9.702766     -0.940036      4.456155
  O     -10.388206     -0.573727      5.411944
  C      -9.929439     -0.091566      3.194911
  O      -9.033573      0.340563      2.495032
  C      -8.310211     -2.558822      3.229725
  C      -7.313557     -3.525927      3.095801
  C      -6.892695     -3.820375      1.716061
  O      -7.582148     -3.648946      0.718024
  C      -2.166814     -6.113854      7.309219
  C      -1.009557     -6.844911      7.717351
  C      -0.530864     -6.803639      9.010963
  Cl      0.956187     -7.640332      9.307824
  C      -1.179528     -6.063984     10.051478
  C      -0.771018     -6.078648     11.460751
  O      -0.053613     -6.928576     11.992821
  C      -1.203947     -4.939350     12.400061
  O      -1.588101     -3.834618     12.072445
  C      -2.321125     -5.360192      9.663623
  C      -2.810246     -5.351880      8.351432
  C      -4.052808     -4.718705      8.106600
  O      -4.554976     -4.532719      6.974252
  H      -2.851901     -2.392884      0.618572
  H      -7.504053      2.539267      1.589307
  H      -5.744722      0.298221      3.584631
  H      -5.066961     -0.811127      5.468362
  H      -6.466566     -3.734414      6.397853
  H     -10.987724      0.249343      3.092298
  H      -8.784981     -2.214932      2.309768
  H      -5.835430     -4.151186      1.603442
  H      -0.429133     -7.408807      6.992283
  H      -1.022655     -5.223012     13.465882
  H      -2.880357     -4.800743     10.412690
  H      -4.646245     -4.390027      8.979545
  N      -1.709526     -3.821857      5.359906
  N      -0.681362     -3.402940      5.545807
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448248289777
  N      -3.182043     -3.475667      3.087361
  C      -2.337333     -4.197696      2.129896
  C      -2.054497     -5.597937      2.631900
  N      -3.228990     -6.067527      3.406419
  C      -4.433119     -6.199897      2.527342
  C      -5.676877     -6.043236      3.372632
  N      -5.557369     -4.876633      4.249982
  Mo     -3.596041     -4.486079      4.965329
  N      -2.640864     -6.155545      6.049521
  C      -2.042541     -7.189706      5.206451
  C      -2.945703     -7.386350      4.025593
  H      -1.962855     -8.141452      5.755265
  H      -1.018610     -6.914468      4.894211
  H      -3.901167     -7.808375      4.363133
  H      -2.509519     -8.063819      3.272795
  H      -6.564771     -6.000490      2.724245
  H      -5.812897     -6.935848      4.011719
  H      -4.394846     -5.409153      1.772590
  H      -4.399499     -7.172050      2.008755
  H      -1.388095     -3.661351      1.960236
  H      -2.840971     -4.257901      1.151604
  H      -1.184889     -5.614554      3.297643
  H      -1.859182     -6.282180      1.787547
  C      -3.706882     -2.316862      2.630153
  C      -3.524372     -1.872493      1.281787
  C      -4.197637     -0.785489      0.763168
  Cl     -3.887595     -0.405862     -0.899432
  C      -5.076782      0.019902      1.552671
  C      -5.929030      1.097199      1.036557
  O      -6.166000      1.329741     -0.148455
  C      -6.579029      2.111203      1.996187
  O      -6.061349      2.553512      3.002143
  C      -5.136539     -0.310284      2.904626
  C      -4.483977     -1.422111      3.461088
  C      -4.587586     -1.593236      4.856787
  O      -4.171707     -2.609324      5.489649
  C      -6.591379     -3.966146      4.265809
  C      -6.965149     -3.384697      5.504670
  C      -7.960149     -2.432251      5.603363
  Cl     -8.277479     -1.786708      7.185338
  C      -8.665821     -1.969635      4.459296
  C      -9.704299     -0.938464      4.464110
  O     -10.384897     -0.569182      5.422286
  C      -9.947050     -0.101224      3.198218
  O      -9.059513      0.332121      2.488428
  C      -8.311477     -2.556990      3.238449
  C      -7.312548     -3.521510      3.104045
  C      -6.896183     -3.819916      1.723722
  O      -7.590430     -3.656649      0.727765
  C      -2.162152     -6.110487      7.311727
  C      -1.006895     -6.844987      7.720028
  C      -0.534419     -6.813471      9.016108
  Cl      0.951080     -7.652827      9.313854
  C      -1.187363     -6.080759     10.058891
  C      -0.787913     -6.109024     11.470418
  O      -0.077380     -6.966726     11.999440
  C      -1.224159     -4.977905     12.417950
  O      -1.604318     -3.869276     12.098840
  C      -2.324299     -5.370284      9.669924
  C      -2.806997     -5.351628      8.355346
  C      -4.042432     -4.706578      8.107675
  O      -4.536783     -4.510006      6.973528
  H      -2.854056     -2.395291      0.606673
  H      -7.526304      2.518129      1.571589
  H      -5.741719      0.301938      3.572111
  H      -5.050064     -0.796765      5.458742
  H      -6.446174     -3.709555      6.402302
  H     -11.008510      0.231142      3.100760
  H      -8.792514     -2.219693      2.319304
  H      -5.837132     -4.144744      1.609124
  H      -0.423043     -7.403316      6.993420
  H      -1.050701     -5.272408     13.482132
  H      -2.884604     -4.812944     10.419785
  H      -4.636979     -4.375094      8.978728
  N      -1.696167     -3.817932      5.353336
  N      -0.665610     -3.403318      5.536228
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448256995933
  N      -3.175034     -3.469846      3.081127
  C      -2.332513     -4.195338      2.124646
  C      -2.051370     -5.594800      2.629319
  N      -3.225076     -6.060406      3.407968
  C      -4.431947     -6.191620      2.532415
  C      -5.672627     -6.032264      3.381332
  N      -5.549511     -4.863896      4.255786
  Mo     -3.585117     -4.475488      4.965033
  N      -2.634624     -6.147665      6.050794
  C      -2.036999     -7.181725      5.206753
  C      -2.942167     -7.378899      4.027682
  H      -1.956103     -8.133436      5.755346
  H      -1.013592     -6.905812      4.893382
  H      -3.897347     -7.799553      4.367861
  H      -2.508483     -8.057465      3.274479
  H      -6.562720     -5.990609      2.735902
  H      -5.806961     -6.923613      4.022653
  H      -4.393991     -5.402305      1.776155
  H      -4.401613     -7.164662      2.015213
  H      -1.382391     -3.661262      1.952253
  H      -2.837132     -4.256521      1.146915
  H      -1.180090     -5.611739      3.292856
  H      -1.859779     -6.281732      1.786341
  C      -3.702414     -2.313653      2.620525
  C      -3.522715     -1.873565      1.270215
  C      -4.199664     -0.789958      0.749079
  Cl     -3.891190     -0.414230     -0.914731
  C      -5.080286      0.015474      1.536780
  C      -5.940126      1.085406      1.017026
  O      -6.179763      1.311201     -0.168602
  C      -6.596366      2.097744      1.973716
  O      -6.078530      2.550385      2.975027
  C      -5.135442     -0.308762      2.890301
  C      -4.478679     -1.416620      3.449642
  C      -4.576115     -1.581817      4.846388
  O      -4.155435     -2.594254      5.481642
  C      -6.583815     -3.954032      4.273359
  C      -6.952593     -3.367046      5.511264
  C      -7.950300     -2.417457      5.610031
  Cl     -8.260747     -1.764163      7.190462
  C      -8.664647     -1.963751      4.467789
  C      -9.709566     -0.939349      4.473589
  O     -10.385573     -0.568214      5.434447
  C      -9.968016     -0.112175      3.204089
  O      -9.088786      0.322856      2.484958
  C      -8.313829     -2.555376      3.247855
  C      -7.311394     -3.516022      3.113093
  C      -6.897954     -3.816832      1.732204
  O      -7.596292     -3.661512      0.737950
  C      -2.158642     -6.108150      7.314327
  C      -1.005998     -6.847172      7.722613
  C      -0.539169     -6.825480      9.020817
  Cl      0.943578     -7.669638      9.319406
  C      -1.195079     -6.098401     10.065764
  C      -0.803530     -6.139138     11.479115
  O      -0.098764     -7.003679     12.004874
  C      -1.240110     -5.014012     12.433522
  O      -1.615047     -3.901510     12.121698
  C      -2.326880     -5.380419      9.676088
  C      -2.803749     -5.351551      8.359454
  C      -4.031185     -4.693100      8.109403
  O      -4.517417     -4.484697      6.973716
  H      -2.851294     -2.396289      0.596193
  H      -7.549469      2.493622      1.551685
  H      -5.739210      0.305229      3.557459
  H      -5.037100     -0.783556      5.447214
  H      -6.427996     -3.685535      6.407870
  H     -11.032462      0.211942      3.112237
  H      -8.800897     -2.224498      2.329564
  H      -5.836914     -4.134891      1.616225
  H      -0.419868     -7.401260      6.994617
  H      -1.072332     -5.317590     13.496067
  H      -2.887401     -4.824438     10.426823
  H      -4.626400     -4.358537      8.978745
  N      -1.683716     -3.813917      5.348250
  N      -0.650671     -3.404032      5.528500
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448264859519
  N      -3.168250     -3.464616      3.074648
  C      -2.329360     -4.193818      2.118229
  C      -2.049117     -5.592431      2.625299
  N      -3.221039     -6.054471      3.408830
  C      -4.431222     -6.185640      2.537640
  C      -5.668536     -6.022246      3.390557
  N      -5.541515     -4.851269      4.260764
  Mo     -3.574178     -4.465690      4.964128
  N      -2.628318     -6.140440      6.051791
  C      -2.030684     -7.173932      5.206958
  C      -2.937426     -7.372244      4.029472
  H      -1.948044     -8.125651      5.755172
  H      -1.008021     -6.896661      4.892362
  H      -3.891930     -7.792607      4.371962
  H      -2.505093     -8.051635      3.276260
  H      -6.561125     -5.982575      2.748514
  H      -5.800444     -6.911473      4.035441
  H      -4.393923     -5.398651      1.778874
  H      -4.404892     -7.160264      2.023225
  H      -1.378448     -3.662233      1.942072
  H      -2.836207     -4.256300      1.141738
  H      -1.175411     -5.609712      3.285617
  H      -1.861935     -6.281839      1.783354
  C      -3.697494     -2.310413      2.611428
  C      -3.521771     -1.874544      1.259173
  C      -4.201796     -0.793590      0.736417
  Cl     -3.896563     -0.421923     -0.928807
  C      -5.082638      0.012220      1.523474
  C      -5.948945      1.075830      1.000800
  O      -6.189969      1.297326     -0.185244
  C      -6.612809      2.084585      1.955388
  O      -6.096005      2.546534      2.953156
  C      -5.131946     -0.306241      2.878583
  C      -4.471218     -1.410608      3.439855
  C      -4.562454     -1.570418      4.837564
  O      -4.138172     -2.579943      5.474870
  C      -6.575756     -3.941680      4.279923
  C      -6.939149     -3.348724      5.516543
  C      -7.940055     -2.402579      5.615570
  Cl     -8.244270     -1.742356      7.194272
  C      -8.663431     -1.957965      4.475191
  C      -9.714329     -0.939764      4.482476
  O     -10.383432     -0.565100      5.446939
  C      -9.990506     -0.124395      3.209116
  O      -9.121341      0.310499      2.477793
  C      -8.316058     -2.553943      3.256159
  C      -7.310017     -3.510673      3.121098
  C      -6.900016     -3.814441      1.739669
  O      -7.602647     -3.666875      0.747293
  C      -2.155263     -6.105838      7.316622
  C      -1.005191     -6.848892      7.725412
  C      -0.544249     -6.836488      9.025715
  Cl      0.935423     -7.685512      9.325996
  C      -1.203541     -6.114579     10.072253
  C      -0.819502     -6.166127     11.487346
  O      -0.120308     -7.036689     12.010600
  C      -1.257212     -5.046370     12.447537
  O      -1.627021     -3.930399     12.142072
  C      -2.330711     -5.390127      9.681544
  C      -2.801409     -5.351859      8.362839
  C      -4.021311     -4.681277      8.110071
  O      -4.499307     -4.461216      6.972952
  H      -2.850816     -2.398505      0.585694
  H      -7.571527      2.469435      1.535961
  H      -5.732955      0.310035      3.546095
  H      -5.021350     -0.770060      5.437259
  H      -6.408778     -3.660558      6.412069
  H     -11.057824      0.192291      3.125525
  H      -8.809338     -2.229698      2.338857
  H      -5.837442     -4.126709      1.621594
  H      -0.416776     -7.399308      6.996483
  H      -1.095908     -5.358474     13.508623
  H      -2.892171     -4.835836     10.432813
  H      -4.617672     -4.344547      8.977715
  N      -1.670259     -3.809786      5.342083
  N      -0.634819     -3.404405      5.519226
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448270076155
  N      -3.161638     -3.459921      3.070647
  C      -2.321852     -4.190903      2.116559
  C      -2.044734     -5.589721      2.624953
  N      -3.217314     -6.048132      3.409453
  C      -4.428873     -6.176515      2.539623
  C      -5.664440     -6.012008      3.394983
  N      -5.535321     -4.840663      4.264485
  Mo     -3.565924     -4.457586      4.964292
  N      -2.626081     -6.136071      6.053063
  C      -2.029982     -7.170156      5.207752
  C      -2.936587     -7.366481      4.029974
  H      -1.949107     -8.122407      5.755243
  H      -1.006789     -6.894303      4.893558
  H      -3.891848     -7.785426      4.372045
  H      -2.505054     -8.046516      3.276876
  H      -6.558443     -5.972794      2.754975
  H      -5.794633     -6.900881      4.040751
  H      -4.391193     -5.388940      1.781476
  H      -4.405285     -7.150911      2.024687
  H      -1.369694     -3.660976      1.941922
  H      -2.826718     -4.253657      1.139124
  H      -1.170419     -5.609188      3.284399
  H      -1.860247     -6.280394      1.783418
  C      -3.692428     -2.307905      2.604111
  C      -3.517816     -1.874880      1.250773
  C      -4.201008     -0.797107      0.725522
  Cl     -3.896959     -0.428493     -0.940485
  C      -5.084338      0.007941      1.510638
  C      -5.955197      1.066080      0.984315
  O      -6.196149      1.283840     -0.202426
  C      -6.626016      2.072365      1.936152
  O      -6.110632      2.541644      2.931450
  C      -5.130884     -0.305961      2.866913
  C      -4.466628     -1.406733      3.430683
  C      -4.554358     -1.561983      4.829046
  O      -4.126670     -2.568622      5.468501
  C      -6.570196     -3.931948      4.285667
  C      -6.930516     -3.336419      5.521776
  C      -7.934793     -2.393937      5.621909
  Cl     -8.235982     -1.731531      7.200059
  C      -8.664592     -1.955088      4.483066
  C      -9.720217     -0.941741      4.492284
  O     -10.384507     -0.565752      5.459633
  C     -10.009803     -0.134312      3.216953
  O      -9.148812      0.301648      2.476684
  C      -8.318733     -2.552481      3.264125
  C      -7.309374     -3.505471      3.128150
  C      -6.901711     -3.810151      1.746197
  O      -7.607448     -3.667475      0.755276
  C      -2.154526     -6.105504      7.318694
  C      -1.007601     -6.853531      7.727624
  C      -0.550304     -6.848459      9.029196
  Cl      0.925225     -7.704290      9.330365
  C      -1.210034     -6.128474     10.076887
  C      -0.830161     -6.187066     11.492917
  O      -0.135624     -7.062274     12.014508
  C      -1.265254     -5.068788     12.456037
  O      -1.629059     -3.949998     12.153766
  C      -2.332724     -5.397478      9.685861
  C      -2.799509     -5.352041      8.365919
  C      -4.012321     -4.669775      8.111754
  O      -4.483869     -4.439544      6.973860
  H      -2.845248     -2.398948      0.579011
  H      -7.588628      2.448674      1.518112
  H      -5.731879      0.311229      3.533557
  H      -5.013009     -0.760292      5.427150
  H      -6.395864     -3.643737      6.416313
  H     -11.079490      0.176025      3.139981
  H      -8.816424     -2.232405      2.347787
  H      -5.838077     -4.118056      1.625995
  H      -0.419030     -7.403034      6.998143
  H      -1.107612     -5.385542     13.516306
  H      -2.893519     -4.843077     10.437538
  H      -4.608466     -4.330269      8.978407
  N      -1.660742     -3.806422      5.339964
  N      -0.623449     -3.404982      5.515676
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448273555113
  N      -3.156718     -3.456852      3.067864
  C      -2.316027     -4.188842      2.115405
  C      -2.041178     -5.587871      2.624655
  N      -3.214201     -6.043608      3.409648
  C      -4.426683     -6.170006      2.540777
  C      -5.661133     -6.004902      3.397860
  N      -5.530745     -4.833055      4.266599
  Mo     -3.560128     -4.451823      4.964284
  N      -2.624882     -6.133067      6.053943
  C      -2.029808     -7.167642      5.208601
  C      -2.935729     -7.362368      4.030169
  H      -1.950800     -8.120315      5.755618
  H      -1.006040     -6.893240      4.895019
  H      -3.891651     -7.780557      4.371167
  H      -2.504073     -8.042729      3.277421
  H      -6.556120     -5.966336      2.759298
  H      -5.789932     -6.893325      4.044489
  H      -4.389096     -5.381645      1.783424
  H      -4.404887     -7.144088      2.025232
  H      -1.363134     -3.659787      1.942299
  H      -2.819510     -4.252012      1.137339
  H      -1.166490     -5.609060      3.283555
  H      -1.858558     -6.279255      1.783266
  C      -3.688404     -2.306395      2.598877
  C      -3.514328     -1.875240      1.244891
  C      -4.199860     -0.799980      0.717576
  Cl     -3.896655     -0.433737     -0.948981
  C      -5.085327      0.004440      1.501181
  C      -5.958692      1.059161      0.972675
  O      -6.197517      1.276794     -0.214617
  C      -6.637143      2.061896      1.922693
  O      -6.125009      2.536030      2.917513
  C      -5.130335     -0.306490      2.858261
  C      -4.463464     -1.404531      3.423907
  C      -4.548962     -1.556296      4.822756
  O      -4.119126     -2.560715      5.464052
  C      -6.566163     -3.925021      4.289220
  C      -6.923898     -3.327913      5.525139
  C      -7.930388     -2.387912      5.626757
  Cl     -8.228921     -1.724647      7.204787
  C      -8.664860     -1.952770      4.489256
  C      -9.723351     -0.942344      4.500440
  O     -10.382911     -0.564605      5.470355
  C     -10.023782     -0.141205      3.223744
  O      -9.170003      0.294179      2.474925
  C      -8.320535     -2.550866      3.270143
  C      -7.309032     -3.501345      3.132863
  C      -6.903629     -3.806252      1.750385
  O      -7.611799     -3.666056      0.760772
  C      -2.154346     -6.105200      7.320099
  C      -1.009954     -6.857048      7.729219
  C      -0.555171     -6.857143      9.031671
  Cl      0.916913     -7.718486      9.333551
  C      -1.214945     -6.138130     10.080034
  C      -0.837733     -6.201305     11.496678
  O      -0.147013     -7.079932     12.017420
  C      -1.270942     -5.083761     12.461595
  O      -1.629580     -3.962821     12.161265
  C      -2.334461     -5.402516      9.688773
  C      -2.798429     -5.352094      8.367979
  C      -4.006219     -4.661678      8.112914
  O      -4.473293     -4.424186      6.974627
  H      -2.840416     -2.399396      0.574532
  H      -7.602054      2.431448      1.504100
  H      -5.731787      0.311291      3.523935
  H      -5.007355     -0.753315      5.419338
  H      -6.386076     -3.632307      6.418781
  H     -11.095060      0.165416      3.153585
  H      -8.821303     -2.233192      2.354694
  H      -5.839635     -4.111909      1.627786
  H      -0.421541     -7.406421      6.999510
  H      -1.117064     -5.403915     13.521406
  H      -2.894878     -4.848009     10.440624
  H      -4.602057     -4.320312      8.979016
  N      -1.653783     -3.803476      5.338635
  N      -0.615344     -3.404474      5.513287
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448275930800
  N      -3.153303     -3.454655      3.066680
  C      -2.310798     -4.186676      2.115746
  C      -2.037804     -5.586062      2.625303
  N      -3.211515     -6.039905      3.409949
  C      -4.424321     -6.164157      2.541298
  C      -5.658284     -5.999346      3.399374
  N      -5.527399     -4.827429      4.268187
  Mo     -3.556326     -4.447631      4.964693
  N      -2.624522     -6.130990      6.054714
  C      -2.030422     -7.166173      5.209479
  C      -2.935316     -7.359215      4.030136
  H      -1.953605     -8.119220      5.756163
  H      -1.005923     -6.893513      4.896768
  H      -3.891985     -7.776790      4.369645
  H      -2.503284     -8.039650      3.277657
  H      -6.553729     -5.960941      2.761506
  H      -5.786474     -6.887747      4.046080
  H      -4.386754     -5.374449      1.785350
  H      -4.403514     -7.137537      2.024408
  H      -1.357499     -3.657737      1.944856
  H      -2.812612     -4.250021      1.136882
  H      -1.163202     -5.608797      3.284291
  H      -1.856127     -6.277590      1.783815
  C      -3.686117     -2.305626      2.595696
  C      -3.512099     -1.875514      1.241337
  C      -4.199920     -0.802594      0.712280
  Cl     -3.897592     -0.437958     -0.954677
  C      -5.087906      0.000722      1.494420
  C      -5.963446      1.052534      0.964429
  O      -6.199120      1.271453     -0.223391
  C      -6.649544      2.051584      1.912902
  O      -6.140751      2.530667      2.907122
  C      -5.132335     -0.308349      2.852000
  C      -4.462926     -1.403911      3.419201
  C      -4.546703     -1.552885      4.818410
  O      -4.114964     -2.555323      5.461253
  C      -6.563319     -3.920012      4.291793
  C      -6.918980     -3.321450      5.527511
  C      -7.926188     -2.382226      5.630029
  Cl     -8.221990     -1.717575      7.207844
  C      -8.663430     -1.949423      4.493293
  C      -9.722721     -0.939808      4.505224
  O     -10.379204     -0.559983      5.476401
  C     -10.030055     -0.143772      3.226959
  O      -9.181403      0.288720      2.470714
  C      -8.320922     -2.548831      3.274321
  C      -7.308707     -3.498351      3.136261
  C      -6.905592     -3.804449      1.753496
  O      -7.615462     -3.665262      0.764899
  C      -2.154514     -6.105383      7.321247
  C      -1.012036     -6.860274      7.730168
  C      -0.558719     -6.864271      9.033155
  Cl      0.910805     -7.729876      9.334998
  C      -1.218055     -6.145911     10.082204
  C      -0.842334     -6.212389     11.499148
  O      -0.154237     -7.093402     12.019179
  C      -1.273905     -5.095206     12.465311
  O      -1.628298     -3.972636     12.166168
  C      -2.335233     -5.406730      9.691140
  C      -2.797500     -5.352566      8.369873
  C      -4.001502     -4.655964      8.114595
  O      -4.465502     -4.412970      6.976216
  H      -2.836546     -2.399062      0.572131
  H      -7.616422      2.414535      1.493165
  H      -5.735165      0.309261      3.516579
  H      -5.005094     -0.748937      5.413715
  H      -6.379092     -3.623862      6.420587
  H     -11.102131      0.161427      3.161853
  H      -8.823633     -2.232778      2.359415
  H      -5.841709     -4.109682      1.628919
  H      -0.423954     -7.409616      7.000179
  H      -1.122888     -5.417637     13.524851
  H      -2.895087     -4.852018     10.443257
  H      -4.596756     -4.313192      8.980534
  N      -1.649299     -3.800858      5.338636
  N      -0.610219     -3.403225      5.512634
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448273336062
  N      -3.147699     -3.453241      3.063568
  C      -2.300832     -4.185373      2.116278
  C      -2.031936     -5.585377      2.626775
  N      -3.208095     -6.035678      3.409193
  C      -4.420109     -6.156008      2.539108
  C      -5.654386     -5.992198      3.397166
  N      -5.523764     -4.820591      4.266956
  Mo     -3.552823     -4.442317      4.963202
  N      -2.626454     -6.127912      6.054829
  C      -2.034451     -7.165441      5.210950
  C      -2.937035     -7.355822      4.029596
  H      -1.962505     -8.118634      5.758076
  H      -1.008260     -6.897007      4.900140
  H      -3.895536     -7.771397      4.366167
  H      -2.504455     -8.037059      3.278140
  H      -6.549767     -5.953670      2.759295
  H      -5.782703     -6.880910      4.043264
  H      -4.381678     -5.363690      1.785979
  H      -4.399923     -7.127921      2.019441
  H      -1.346662     -3.656596      1.950454
  H      -2.798528     -4.248782      1.135394
  H      -1.158630     -5.610586      3.287435
  H      -1.850479     -6.277226      1.785497
  C      -3.679855     -2.305488      2.589007
  C      -3.502469     -1.876887      1.234535
  C      -4.189506     -0.805170      0.702141
  Cl     -3.884239     -0.442893     -0.964675
  C      -5.079625     -0.000662      1.480988
  C      -5.952064      1.051974      0.948741
  O      -6.179813      1.275595     -0.239965
  C      -6.644266      2.049557      1.894607
  O      -6.139317      2.530998      2.889644
  C      -5.127654     -0.308367      2.838846
  C      -4.459096     -1.402806      3.409007
  C      -4.543423     -1.548201      4.808510
  O      -4.111399     -2.548424      5.454228
  C      -6.562134     -3.916020      4.294745
  C      -6.916156     -3.321030      5.532607
  C      -7.927093     -2.386279      5.640470
  Cl     -8.220273     -1.726357      7.220651
  C      -8.670487     -1.955488      4.506962
  C      -9.734838     -0.951271      4.524301
  O     -10.388134     -0.574788      5.498887
  C     -10.054785     -0.158153      3.247210
  O      -9.214985      0.277155      2.482790
  C      -8.329494     -2.551254      3.285869
  C      -7.313212     -3.495501      3.142405
  C      -6.914009     -3.797098      1.757694
  O      -7.628287     -3.659041      0.772046
  C      -2.156970     -6.104352      7.321851
  C      -1.017421     -6.863521      7.731064
  C      -0.565408     -6.871007      9.034570
  Cl      0.900390     -7.742681      9.336742
  C      -1.223129     -6.151643     10.083822
  C      -0.848690     -6.220651     11.501024
  O      -0.164373     -7.104438     12.021153
  C      -1.277200     -5.102348     12.467390
  O      -1.624985     -3.977765     12.168187
  C      -2.337079     -5.407791      9.692553
  C      -2.797730     -5.350311      8.370837
  C      -3.996914     -4.645930      8.115121
  O      -4.457516     -4.397450      6.976596
  H      -2.824582     -2.400678      0.567833
  H      -7.611256      2.408734      1.472044
  H      -5.732207      0.310346      3.500858
  H      -5.001538     -0.742292      5.401415
  H      -6.372229     -3.622586      6.423538
  H     -11.128503      0.143608      3.192210
  H      -8.836821     -2.236148      2.373248
  H      -5.849500     -4.097742      1.627793
  H      -0.430369     -7.414228      7.001302
  H      -1.130443     -5.426339     13.527059
  H      -2.895617     -4.851532     10.444511
  H      -4.590865     -4.300253      8.980807
  N      -1.645253     -3.797501      5.338061
  N      -0.605612     -3.401247      5.511816
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448277708937
  N      -3.147973     -3.452827      3.064197
  C      -2.301280     -4.184728      2.116612
  C      -2.031840     -5.584620      2.626987
  N      -3.207762     -6.035330      3.409755
  C      -4.419975     -6.155797      2.539921
  C      -5.654067     -5.992123      3.398063
  N      -5.523341     -4.820567      4.267841
  Mo     -3.552392     -4.442133      4.963813
  N      -2.625270     -6.127466      6.055140
  C      -2.033076     -7.164728      5.210928
  C      -2.936105     -7.355444      4.029953
  H      -1.960402     -8.117885      5.757997
  H      -1.007127     -6.895706      4.899844
  H      -3.894356     -7.771166      4.367121
  H      -2.503889     -8.036561      3.278192
  H      -6.549462     -5.953520      2.760206
  H      -5.782519     -6.880911      4.044066
  H      -4.381650     -5.363592      1.786648
  H      -4.399792     -7.127722      2.020254
  H      -1.347281     -3.655771      1.950252
  H      -2.799299     -4.248052      1.135885
  H      -1.158385     -5.609433      3.287446
  H      -1.850362     -6.276509      1.785761
  C      -3.681641     -2.305786      2.589556
  C      -3.505741     -1.877756      1.234683
  C      -4.194879     -0.807441      0.702149
  Cl     -3.891268     -0.445868     -0.965174
  C      -5.085956     -0.004105      1.481033
  C      -5.961765      1.045825      0.948658
  O      -6.192522      1.266752     -0.239905
  C      -6.657817      2.040503      1.894635
  O      -6.154292      2.524700      2.889029
  C      -5.132171     -0.310674      2.839191
  C      -4.461418     -1.403652      3.409608
  C      -4.544310     -1.548508      4.809271
  O      -4.111043     -2.548278      5.454911
  C      -6.561239     -3.915481      4.294737
  C      -6.916144     -3.320179      5.532268
  C      -7.925806     -2.383945      5.638784
  Cl     -8.219993     -1.723329      7.218593
  C      -8.666692     -1.951487      4.504362
  C      -9.729201     -0.945341      4.520418
  O     -10.383420     -0.568197      5.494158
  C     -10.041728     -0.147262      3.244503
  O      -9.197292      0.288270      2.485322
  C      -8.324919     -2.547600      3.283619
  C      -7.310049     -3.493601      3.141464
  C      -6.908588     -3.794767      1.757206
  O      -7.621143     -3.656250      0.770419
  C      -2.155940     -6.104393      7.322246
  C      -1.016125     -6.863357      7.731213
  C      -0.564460     -6.871469      9.034812
  Cl      0.901785     -7.742592      9.336741
  C      -1.222744     -6.153142     10.084430
  C      -0.849081     -6.223575     11.501738
  O      -0.165065     -7.107988     12.021275
  C      -1.278364     -5.106611     12.469274
  O      -1.626174     -3.981671     12.171355
  C      -2.336696     -5.409219      9.693312
  C      -2.797044     -5.350973      8.371514
  C      -3.996139     -4.646401      8.115874
  O      -4.456488     -4.397652      6.977293
  H      -2.827655     -2.400854      0.567654
  H      -7.627061      2.394721      1.472944
  H      -5.737155      0.307474      3.501356
  H      -5.002678     -0.742887      5.402385
  H      -6.373830     -3.622640      6.423858
  H     -11.114199      0.158167      3.186152
  H      -8.830310     -2.231404      2.370299
  H      -5.844128     -4.096635      1.629405
  H      -0.428590     -7.413190      7.001185
  H      -1.132459     -5.432001     13.528626
  H      -2.895464     -4.853519     10.445510
  H      -4.590223     -4.300832      8.981506
  N      -1.644937     -3.797358      5.338326
  N      -0.605279     -3.401032      5.511899
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448274158705
  N      -3.151476     -3.453184      3.066061
  C      -2.306659     -4.184984      2.116824
  C      -2.035473     -5.584580      2.626698
  N      -3.210310     -6.036695      3.410741
  C      -4.423066     -6.158665      2.541788
  C      -5.656731     -5.995232      3.400171
  N      -5.525690     -4.823789      4.269754
  Mo     -3.554626     -4.443940      4.964979
  N      -2.624099     -6.127835      6.055292
  C      -2.031559     -7.164398      5.210322
  C      -2.936326     -7.356447      4.030800
  H      -1.956493     -8.117305      5.757473
  H      -1.006486     -6.893676      4.897887
  H      -3.893670     -7.772681      4.370034
  H      -2.505157     -8.037394      3.278315
  H      -6.552192     -5.956317      2.762331
  H      -5.785405     -6.884150      4.046032
  H      -4.385509     -5.367228      1.787632
  H      -4.402466     -7.130934      2.022739
  H      -1.353085     -3.655905      1.948146
  H      -2.806491     -4.248015      1.136975
  H      -1.161427     -5.608139      3.286374
  H      -1.854002     -6.276498      1.785523
  C      -3.685396     -2.305516      2.592953
  C      -3.510664     -1.877085      1.238040
  C      -4.199161     -0.805600      0.706962
  Cl     -3.896192     -0.443287     -0.960442
  C      -5.088342     -0.001755      1.487202
  C      -5.964073      1.049298      0.956130
  O      -6.197143      1.269290     -0.232031
  C      -6.653273      2.047490      1.903330
  O      -6.144147      2.532139      2.894587
  C      -5.133757     -0.309171      2.845152
  C      -4.463882     -1.403450      3.414309
  C      -4.546735     -1.550066      4.813819
  O      -4.113601     -2.550819      5.458181
  C      -6.562816     -3.917868      4.294542
  C      -6.918109     -3.319467      5.530567
  C      -7.926250     -2.381284      5.633746
  Cl     -8.220904     -1.715864      7.211660
  C      -8.665092     -1.949928      4.497702
  C      -9.725968     -0.942121      4.510112
  O     -10.383675     -0.564137      5.481165
  C     -10.034611     -0.145964      3.232011
  O      -9.187387      0.282814      2.472074
  C      -8.322867     -2.549047      3.278553
  C      -7.309526     -3.497239      3.139689
  C      -6.906650     -3.802622      1.756596
  O      -7.616837     -3.663307      0.768308
  C      -2.154034     -6.104205      7.322026
  C      -1.012758     -6.861448      7.730189
  C      -0.560139     -6.868452      9.033413
  Cl      0.908110     -7.736754      9.334307
  C      -1.218809     -6.151105     10.083491
  C      -0.844767     -6.221840     11.500614
  O      -0.159492     -7.105858     12.019344
  C      -1.275376     -5.106466     12.469279
  O      -1.625044     -3.981725     12.172618
  C      -2.334075     -5.408778      9.693011
  C      -2.795570     -5.351406      8.371577
  C      -3.996682     -4.649808      8.116766
  O      -4.459026     -4.403645      6.978406
  H      -2.833964     -2.400236      0.569689
  H      -7.620532      2.407678      1.482047
  H      -5.737371      0.309069      3.508478
  H      -5.005018     -0.745315      5.408177
  H      -6.376931     -3.620811      6.423204
  H     -11.107376      0.156712      3.166310
  H      -8.826798     -2.233948      2.363970
  H      -5.841962     -4.105255      1.631661
  H      -0.424867     -7.410228      6.999647
  H      -1.127895     -5.432333     13.528252
  H      -2.893013     -4.853871     10.445667
  H      -4.590722     -4.305039      8.982742
  N      -1.647493     -3.798327      5.338335
  N      -0.608088     -3.401126      5.511535
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448278491719
  N      -3.148862     -3.452152      3.064608
  C      -2.302779     -4.184214      2.116641
  C      -2.032948     -5.583928      2.626996
  N      -3.208539     -6.034735      3.410507
  C      -4.421155     -6.155440      2.541216
  C      -5.654834     -5.992164      3.399665
  N      -5.523665     -4.820861      4.269557
  Mo     -3.552495     -4.441485      4.964411
  N      -2.624008     -6.126289      6.055396
  C      -2.032060     -7.163504      5.210770
  C      -2.936175     -7.354731      4.030677
  H      -1.958390     -8.116477      5.757989
  H      -1.006502     -6.893942      4.898927
  H      -3.894065     -7.770291      4.369134
  H      -2.504951     -8.035974      3.278490
  H      -6.550326     -5.953136      2.761901
  H      -5.783550     -6.881177      4.045353
  H      -4.383257     -5.363248      1.787884
  H      -4.400911     -7.127278      2.021342
  H      -1.348871     -3.655325      1.949394
  H      -2.801300     -4.247369      1.136162
  H      -1.159220     -5.608234      3.287073
  H      -1.851743     -6.276158      1.786021
  C      -3.683091     -2.305246      2.590046
  C      -3.507735     -1.877656      1.234923
  C      -4.196912     -0.807282      0.702491
  Cl     -3.893621     -0.446256     -0.965104
  C      -5.087448     -0.003636      1.481444
  C      -5.963716      1.046196      0.949131
  O      -6.194472      1.266914     -0.239388
  C      -6.655993      2.043432      1.895114
  O      -6.149816      2.527875      2.888007
  C      -5.133282     -0.309862      2.839673
  C      -4.462668     -1.402962      3.410111
  C      -4.545256     -1.547960      4.809790
  O      -4.111419     -2.547624      5.455251
  C      -6.561502     -3.915770      4.295844
  C      -6.915682     -3.318018      5.532466
  C      -7.924865     -2.381117      5.637358
  Cl     -8.218019     -1.716571      7.215883
  C      -8.665912     -1.950454      4.502456
  C      -9.728140     -0.944060      4.516742
  O     -10.385052     -0.567529      5.488914
  C     -10.041066     -0.149041      3.238959
  O      -9.196154      0.284420      2.479142
  C      -8.324605     -2.548791      3.282657
  C      -7.310198     -3.495566      3.142094
  C      -6.908718     -3.799784      1.758364
  O      -7.620604     -3.661742      0.771107
  C      -2.154527     -6.103739      7.322435
  C      -1.014421     -6.862641      7.730862
  C      -0.562923     -6.871548      9.034467
  Cl      0.903917     -7.742069      9.335801
  C      -1.221562     -6.154374     10.084664
  C      -0.848871     -6.226929     11.502059
  O      -0.164899     -7.112082     12.020526
  C      -1.278490     -5.111562     12.471181
  O      -1.626020     -3.986052     12.174958
  C      -2.335309     -5.409974      9.693893
  C      -2.795599     -5.350757      8.372104
  C      -3.994525     -4.645728      8.116832
  O      -4.454999     -4.396992      6.978270
  H      -2.830054     -2.400660      0.567453
  H      -7.625800      2.398281      1.475181
  H      -5.737685      0.308563      3.502113
  H      -5.003731     -0.742640      5.403243
  H      -6.372832     -3.618780      6.424301
  H     -11.113414      0.156432      3.179546
  H      -8.830147     -2.234074      2.368858
  H      -5.844055     -4.101817      1.631877
  H      -0.426535     -7.411493      7.000379
  H      -1.133232     -5.438644     13.530086
  H      -2.893982     -4.854703     10.446485
  H      -4.588289     -4.299782      8.982519
  N      -1.645157     -3.796808      5.337912
  N      -0.605454     -3.400300      5.510963
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448277917171
  N      -3.142958     -3.450770      3.061162
  C      -2.293747     -4.183348      2.116245
  C      -2.027112     -5.583379      2.627713
  N      -3.204715     -6.031343      3.409419
  C      -4.416540     -6.149228      2.538760
  C      -5.650695     -5.986135      3.396807
  N      -5.519676     -4.815118      4.267500
  Mo     -3.548551     -4.437037      4.962500
  N      -2.624885     -6.123737      6.055247
  C      -2.034182     -7.162605      5.211738
  C      -2.936359     -7.351890      4.029981
  H      -1.964097     -8.115705      5.759208
  H      -1.007354     -6.895946      4.901554
  H      -3.895674     -7.765865      4.366204
  H      -2.504661     -8.033858      3.278707
  H      -6.546021     -5.947012      2.758918
  H      -5.779618     -6.875323      4.042131
  H      -4.377444     -5.355419      1.787237
  H      -4.396868     -7.120162      2.017190
  H      -1.339045     -3.654863      1.952599
  H      -2.789029     -4.246785      1.134202
  H      -1.154413     -5.609426      3.289114
  H      -1.846058     -6.276153      1.787142
  C      -3.677234     -2.305266      2.583436
  C      -3.499904     -1.879339      1.228023
  C      -4.189887     -0.811000      0.692581
  Cl     -3.885149     -0.452552     -0.975221
  C      -5.083121     -0.007380      1.468663
  C      -5.959391      1.040698      0.933608
  O      -6.187513      1.261146     -0.255595
  C      -6.661305      2.033598      1.877089
  O      -6.159423      2.524276      2.869141
  C      -5.130644     -0.311444      2.827382
  C      -4.459079     -1.402369      3.400619
  C      -4.541772     -1.544041      4.800598
  O      -4.107234     -2.541688      5.448487
  C      -6.559360     -3.912124      4.298032
  C      -6.912699     -3.319547      5.537311
  C      -7.924966     -2.386577      5.647809
  Cl     -8.217002     -1.729040      7.229338
  C      -8.670253     -1.954880      4.516027
  C      -9.736223     -0.952480      4.536486
  O     -10.389019     -0.579203      5.512669
  C     -10.053659     -0.152166      3.263073
  O      -9.212556      0.285094      2.501230
  C      -8.329472     -2.547741      3.293419
  C      -7.311904     -3.490207      3.147200
  C      -6.912222     -3.786902      1.761413
  O      -7.627481     -3.649480      0.776458
  C      -2.156685     -6.102894      7.322945
  C      -1.019119     -6.865133      7.732334
  C      -0.569709     -6.877040      9.036666
  Cl      0.894022     -7.752246      9.339310
  C      -1.227964     -6.159247     10.086637
  C      -0.857471     -6.234020     11.504530
  O      -0.176638     -7.121304     12.023350
  C      -1.285461     -5.117996     12.473665
  O      -1.627457     -3.990835     12.177390
  C      -2.338748     -5.411000      9.694949
  C      -2.796741     -5.348954      8.372469
  C      -3.991447     -4.637469      8.116004
  O      -4.448278     -4.384149      6.976995
  H      -2.820096     -2.402307      0.562670
  H      -7.631168      2.383302      1.453100
  H      -5.736922      0.307395      3.487720
  H      -5.000623     -0.737380      5.391953
  H      -6.367073     -3.621467      6.427085
  H     -11.126765      0.151860      3.208984
  H      -8.837938     -2.231558      2.381821
  H      -5.847043     -4.085037      1.630908
  H      -0.431475     -7.414854      7.002328
  H      -1.143151     -5.446154     13.532642
  H      -2.896830     -4.854511     10.447096
  H      -4.584720     -4.289086      8.981042
  N      -1.640839     -3.794200      5.337117
  N      -0.600633     -3.399069      5.510299
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448279334084
  N      -3.145247     -3.450793      3.062415
  C      -2.297266     -4.183325      2.116437
  C      -2.029569     -5.583194      2.627596
  N      -3.206376     -6.031913      3.410307
  C      -4.418731     -6.150682      2.540466
  C      -5.652428     -5.987752      3.398986
  N      -5.521045     -4.816737      4.269437
  Mo     -3.549657     -4.437844      4.963581
  N      -2.623974     -6.123890      6.055576
  C      -2.033224     -7.162298      5.211482
  C      -2.936597     -7.352267      4.030715
  H      -1.961686     -8.115303      5.758914
  H      -1.006951     -6.894646      4.900350
  H      -3.895334     -7.766557      4.368261
  H      -2.505606     -8.034119      3.278943
  H      -6.547932     -5.948499      2.761311
  H      -5.781274     -6.876981      4.044317
  H      -4.380307     -5.357284      1.788439
  H      -4.398948     -7.121815      2.019256
  H      -1.342814     -3.654791      1.951332
  H      -2.793731     -4.246631      1.134966
  H      -1.156361     -5.608575      3.288326
  H      -1.848757     -6.276002      1.787014
  C      -3.679876     -2.305050      2.585561
  C      -3.503493     -1.878936      1.230084
  C      -4.193439     -0.810118      0.695505
  Cl     -3.889300     -0.451188     -0.972364
  C      -5.085681     -0.006384      1.472464
  C      -5.962252      1.042064      0.938244
  O      -6.191371      1.262409     -0.250711
  C      -6.659846      2.037185      1.882528
  O      -6.156223      2.525022      2.875080
  C      -5.132380     -0.310782      2.831108
  C      -4.460964     -1.402247      3.403583
  C      -4.543284     -1.544778      4.803510
  O      -4.108500     -2.542844      5.450662
  C      -6.560079     -3.912989      4.298145
  C      -6.913979     -3.317939      5.536118
  C      -7.925253     -2.383599      5.643844
  Cl     -8.218086     -1.722540      7.223856
  C      -8.668806     -1.952881      4.510598
  C      -9.733550     -0.949162      4.528054
  O     -10.388796     -0.574948      5.502233
  C     -10.048420     -0.150886      3.252717
  O      -9.205398      0.282850      2.490978
  C      -8.327415     -2.548169      3.289334
  C      -7.310906     -3.492234      3.145914
  C      -6.909885     -3.792240      1.761140
  O      -7.623065     -3.653911      0.774853
  C      -2.155142     -6.102871      7.322977
  C      -1.016791     -6.864336      7.731671
  C      -0.566677     -6.875885      9.035733
  Cl      0.898056     -7.749808      9.337512
  C      -1.224936     -6.158696     10.086144
  C      -0.854051     -6.233842     11.503883
  O      -0.172837     -7.121215     12.022139
  C      -1.282788     -5.118933     12.473916
  O      -1.626733     -3.992081     12.178633
  C      -2.336415     -5.411153      9.695052
  C      -2.795189     -5.349330      8.372829
  C      -3.990861     -4.639176      8.117043
  O      -4.448892     -4.386986      6.978240
  H      -2.824438     -2.401867      0.563949
  H      -7.630919      2.387313      1.461603
  H      -5.737865      0.308067      3.492177
  H      -5.002081     -0.738613      5.395581
  H      -6.369426     -3.618872      6.426854
  H     -11.121416      0.152699      3.194807
  H      -8.834600     -2.232945      2.376654
  H      -5.844479     -4.090806      1.632876
  H      -0.429129     -7.413460      7.001223
  H      -1.141209     -5.448166     13.532652
  H      -2.894427     -4.855134     10.447592
  H      -4.583924     -4.291194      8.982381
  N      -1.642023     -3.794571      5.337115
  N      -0.601891     -3.399020      5.509859
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448274889430
  N      -3.147378     -3.450475      3.063712
  C      -2.300327     -4.182827      2.116849
  C      -2.031584     -5.582535      2.627673
  N      -3.207704     -6.032065      3.411193
  C      -4.420468     -6.151672      2.541986
  C      -5.653849     -5.989273      3.400828
  N      -5.522275     -4.818516      4.271391
  Mo     -3.550741     -4.438366      4.964700
  N      -2.622951     -6.123777      6.055956
  C      -2.032093     -7.161684      5.211251
  C      -2.936560     -7.352260      4.031392
  H      -1.959148     -8.114623      5.758593
  H      -1.006354     -6.893014      4.899287
  H      -3.894738     -7.766882      4.370175
  H      -2.506236     -8.033950      3.279109
  H      -6.549416     -5.949716      2.763207
  H      -5.782720     -6.878740      4.045870
  H      -4.382758     -5.358449      1.789702
  H      -4.400362     -7.122846      2.020848
  H      -1.346138     -3.654142      1.950556
  H      -2.797712     -4.245988      1.135822
  H      -1.157965     -5.607222      3.287852
  H      -1.850877     -6.275375      1.787109
  C      -3.682504     -2.304622      2.587560
  C      -3.506812     -1.878330      1.232056
  C      -4.196829     -0.809210      0.698112
  Cl     -3.892944     -0.449868     -0.969782
  C      -5.088429     -0.005502      1.475665
  C      -5.965326      1.043146      0.941928
  O      -6.195489      1.262902     -0.246876
  C      -6.659115      2.040382      1.886717
  O      -6.151069      2.530834      2.875690
  C      -5.134657     -0.310246      2.834232
  C      -4.463310     -1.402087      3.406156
  C      -4.545598     -1.545483      4.806011
  O      -4.110379     -2.543793      5.452562
  C      -6.560880     -3.914279      4.298539
  C      -6.915030     -3.316646      5.535215
  C      -7.925395     -2.381046      5.640297
  Cl     -8.218663     -1.716221      7.218752
  C      -8.667477     -1.951452      4.505708
  C      -9.730996     -0.946388      4.520302
  O     -10.389807     -0.572523      5.492215
  C     -10.044342     -0.151107      3.242717
  O      -9.199338      0.283093      2.483466
  C      -8.325716     -2.549260      3.285763
  C      -7.310219     -3.494854      3.145048
  C      -6.908048     -3.798428      1.761285
  O      -7.619858     -3.661394      0.773880
  C      -2.153684     -6.102821      7.323127
  C      -1.014668     -6.863679      7.731181
  C      -0.564144     -6.875239      9.035061
  Cl      0.901473     -7.748051      9.336093
  C      -1.222572     -6.158878     10.085961
  C      -0.851696     -6.234994     11.503624
  O      -0.170172     -7.122669     12.021061
  C      -1.281013     -5.121410     12.474854
  O      -1.623444     -3.993723     12.180913
  C      -2.334549     -5.411786      9.695389
  C      -2.793820     -5.349815      8.373338
  C      -3.990223     -4.640643      8.118153
  O      -4.449231     -4.389300      6.979521
  H      -2.828236     -2.401061      0.565295
  H      -7.627845      2.395521      1.464554
  H      -5.739684      0.308455      3.495855
  H      -5.004742     -0.739948      5.398670
  H      -6.371141     -3.616299      6.426771
  H     -11.116302      0.155912      3.184689
  H      -8.831851     -2.235143      2.372086
  H      -5.843056     -4.099817      1.635451
  H      -0.426859     -7.412052      7.000280
  H      -1.136771     -5.450945     13.533127
  H      -2.892574     -4.856337     10.448326
  H      -4.583068     -4.292942      8.983744
  N      -1.643333     -3.794391      5.337372
  N      -0.603356     -3.398248      5.509784
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448282415954
  N      -3.144498     -3.450011      3.061891
  C      -2.295988     -4.182653      2.116485
  C      -2.028750     -5.582499      2.627882
  N      -3.205861     -6.030720      3.410463
  C      -4.418164     -6.149062      2.540494
  C      -5.651881     -5.986595      3.398999
  N      -5.520414     -4.815973      4.269959
  Mo     -3.548964     -4.436500      4.963535
  N      -2.623511     -6.122760      6.055725
  C      -2.033158     -7.161453      5.211625
  C      -2.936621     -7.351152      4.030910
  H      -1.961938     -8.114444      5.759106
  H      -1.006798     -6.894149      4.900510
  H      -3.895494     -7.765035      4.368567
  H      -2.505992     -8.033199      3.279116
  H      -6.547310     -5.946968      2.761237
  H      -5.780937     -6.876121      4.043881
  H      -4.379755     -5.355189      1.788963
  H      -4.398303     -7.119879      2.018687
  H      -1.341413     -3.654182      1.951870
  H      -2.791849     -4.245978      1.134721
  H      -1.155665     -5.607982      3.288757
  H      -1.848022     -6.275585      1.787518
  C      -3.679520     -2.304745      2.584285
  C      -3.502788     -1.879155      1.228683
  C      -4.193103     -0.810931      0.693346
  Cl     -3.888490     -0.452714     -0.974611
  C      -5.086043     -0.007300      1.469536
  C      -5.962944      1.040504      0.934513
  O      -6.191627      1.260343     -0.254610
  C      -6.660948      2.035933      1.878133
  O      -6.156620      2.526054      2.869198
  C      -5.133138     -0.311075      2.828309
  C      -4.461402     -1.401936      3.401538
  C      -4.543896     -1.543838      4.801515
  O      -4.108497     -2.541271      5.449196
  C      -6.559865     -3.912696      4.299387
  C      -6.913440     -3.317889      5.537554
  C      -7.925121     -2.384035      5.645709
  Cl     -8.217614     -1.723029      7.225840
  C      -8.669254     -1.953480      4.512803
  C      -9.734352     -0.950111      4.530718
  O     -10.390690     -0.577579      5.504799
  C     -10.049356     -0.151460      3.255617
  O      -9.206167      0.282757      2.494355
  C      -8.327955     -2.548345      3.291304
  C      -7.311103     -3.491983      3.147476
  C      -6.910021     -3.791518      1.762575
  O      -7.623396     -3.653734      0.776375
  C      -2.154921     -6.102427      7.323228
  C      -1.017066     -6.864712      7.731895
  C      -0.567526     -6.877383      9.036120
  Cl      0.896667     -7.752250      9.337964
  C      -1.225838     -6.160564     10.086759
  C      -0.855949     -6.237314     11.504660
  O      -0.175238     -7.125418     12.022356
  C      -1.284058     -5.122853     12.475445
  O      -1.626198     -3.995229     12.180976
  C      -2.336484     -5.411837      9.695616
  C      -2.794685     -5.348855      8.373233
  C      -3.989258     -4.636957      8.117362
  O      -4.446601     -4.383735      6.978484
  H      -2.823198     -2.401893      0.562951
  H      -7.631732      2.386010      1.456491
  H      -5.739125      0.307776      3.488919
  H      -5.003260     -0.737686      5.393172
  H      -6.368188     -3.618467      6.427989
  H     -11.122054      0.153295      3.198576
  H      -8.835514     -2.233135      2.378822
  H      -5.844648     -4.090353      1.634463
  H      -0.429341     -7.413609      7.001331
  H      -1.143363     -5.453129     13.533970
  H      -2.894286     -4.855723     10.448242
  H      -4.581974     -4.288160      8.982599
  N      -1.641423     -3.793334      5.336937
  N      -0.601245     -3.397813      5.509550
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448279940928
  N      -3.142493     -3.448918      3.060508
  C      -2.293130     -4.181948      2.116160
  C      -2.027017     -5.581826      2.628087
  N      -3.204647     -6.028811      3.410524
  C      -4.416997     -6.146174      2.540522
  C      -5.650543     -5.983901      3.399318
  N      -5.518773     -4.813433      4.270515
  Mo     -3.547024     -4.434046      4.963230
  N      -2.623079     -6.121108      6.055951
  C      -2.033422     -7.160361      5.212001
  C      -2.936685     -7.349410      4.031090
  H      -1.963178     -8.113394      5.759523
  H      -1.006756     -6.893964      4.901125
  H      -3.895940     -7.762601      4.368473
  H      -2.506335     -8.031806      3.279451
  H      -6.546091     -5.944138      2.761759
  H      -5.779539     -6.873547      4.044034
  H      -4.378473     -5.351696      1.789634
  H      -4.397481     -7.116641      2.018054
  H      -1.338243     -3.653759      1.952500
  H      -2.787992     -4.245423      1.133921
  H      -1.154073     -5.607861      3.289127
  H      -1.846714     -6.275341      1.787988
  C      -3.677887     -2.304419      2.581539
  C      -3.500711     -1.879765      1.225687
  C      -4.191669     -0.812577      0.689090
  Cl     -3.886593     -0.455568     -0.979026
  C      -5.085703     -0.009020      1.464122
  C      -5.963200      1.037594      0.927876
  O      -6.191087      1.256913     -0.261514
  C      -6.663753      2.032211      1.870427
  O      -6.160829      2.523923      2.861435
  C      -5.133076     -0.311571      2.823171
  C      -4.460657     -1.401330      3.397610
  C      -4.542820     -1.541705      4.797743
  O      -4.106566     -2.538053      5.446425
  C      -6.558839     -3.910844      4.301134
  C      -6.912145     -3.316963      5.539794
  C      -7.924999     -2.384499      5.649129
  Cl     -8.217210     -1.724668      7.229788
  C      -8.670600     -1.954433      4.516995
  C      -9.737134     -0.952578      4.536299
  O     -10.392824     -0.581302      5.511291
  C     -10.053541     -0.152959      3.262123
  O      -9.211419      0.281771      2.499987
  C      -8.329283     -2.548120      3.294922
  C      -7.311276     -3.490315      3.149923
  C      -6.910413     -3.788208      1.764606
  O      -7.623984     -3.649247      0.778714
  C      -2.154919     -6.101863      7.323670
  C      -1.018155     -6.865780      7.732450
  C      -0.569626     -6.880381      9.036992
  Cl      0.893261     -7.757366      9.339062
  C      -1.227834     -6.163776     10.087857
  C      -0.859286     -6.242498     11.506005
  O      -0.181121     -7.132595     12.023603
  C      -1.287838     -5.129131     12.477841
  O      -1.625540     -3.999867     12.184557
  C      -2.336994     -5.412986      9.696551
  C      -2.794105     -5.348089      8.373860
  C      -3.986479     -4.632781      8.117669
  O      -4.442166     -4.377198      6.978629
  H      -2.820266     -2.402409      0.560754
  H      -7.635946      2.378799      1.449164
  H      -5.739686      0.307493      3.483018
  H      -5.002486     -0.735120      5.388587
  H      -6.365841     -3.617154      6.429706
  H     -11.126410      0.151495      3.206535
  H      -8.837820     -2.233057      2.382951
  H      -5.844296     -4.084017      1.635684
  H      -0.430483     -7.414642      7.001822
  H      -1.147002     -5.460495     13.536004
  H      -2.894426     -4.856539     10.449209
  H      -4.578759     -4.282683      8.982666
  N      -1.639285     -3.791737      5.336316
  N      -0.598797     -3.396860      5.508617
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448282056351
  N      -3.141383     -3.448040      3.059725
  C      -2.291344     -4.181259      2.116127
  C      -2.025979     -5.581161      2.628374
  N      -3.203979     -6.027330      3.410700
  C      -4.416358     -6.143991      2.540666
  C      -5.649792     -5.982128      3.399674
  N      -5.517824     -4.811965      4.271286
  Mo     -3.545861     -4.432282      4.963197
  N      -2.622635     -6.119847      6.056154
  C      -2.033608     -7.159519      5.212225
  C      -2.936891     -7.348070      4.031293
  H      -1.963999     -8.112578      5.759772
  H      -1.006759     -6.893775      4.901407
  H      -3.896390     -7.760719      4.368627
  H      -2.506897     -8.030719      3.279683
  H      -6.545382     -5.942085      2.762204
  H      -5.778818     -6.872019      4.044042
  H      -4.377864     -5.348939      1.790380
  H      -4.396964     -7.114106      2.017537
  H      -1.336258     -3.653214      1.953188
  H      -2.785439     -4.244797      1.133520
  H      -1.153147     -5.607540      3.289543
  H      -1.845941     -6.274979      1.788470
  C      -3.677106     -2.304107      2.579790
  C      -3.499518     -1.880087      1.223784
  C      -4.190888     -0.813611      0.686272
  Cl     -3.885312     -0.457414     -0.981927
  C      -5.085703     -0.010098      1.460433
  C      -5.963473      1.035808      0.923290
  O      -6.190865      1.254633     -0.266295
  C      -6.665081      2.030391      1.865064
  O      -6.162026      2.524213      2.854961
  C      -5.133466     -0.311869      2.819649
  C      -4.460653     -1.400898      3.394967
  C      -4.542751     -1.540305      4.795189
  O      -4.105792     -2.535851      5.444564
  C      -6.558364     -3.909901      4.302691
  C      -6.911559     -3.316524      5.541600
  C      -7.925169     -2.384933      5.651517
  Cl     -8.217311     -1.725630      7.232415
  C      -8.671568     -1.955230      4.519776
  C      -9.738922     -0.954224      4.539744
  O     -10.394988     -0.584306      5.514989
  C     -10.055860     -0.154061      3.266015
  O      -9.214079      0.280938      2.503671
  C      -8.330145     -2.548240      3.297405
  C      -7.311433     -3.489579      3.151853
  C      -6.910511     -3.786665      1.766365
  O      -7.624428     -3.648414      0.780632
  C      -2.154621     -6.101406      7.323956
  C      -1.018588     -6.866513      7.732652
  C      -0.570607     -6.882490      9.037353
  Cl      0.891384     -7.761003      9.339401
  C      -1.228610     -6.166072     10.088484
  C      -0.860959     -6.246352     11.506769
  O      -0.183857     -7.137473     12.023991
  C      -1.288910     -5.133376     12.479301
  O      -1.626720     -4.003950     12.186751
  C      -2.336698     -5.413729      9.697207
  C      -2.793225     -5.347453      8.374365
  C      -3.984075     -4.629735      8.118134
  O      -4.438838     -4.372618      6.979044
  H      -2.818416     -2.402594      0.559417
  H      -7.637405      2.376041      1.443343
  H      -5.740608      0.307284      3.478929
  H      -5.002823     -0.733535      5.385474
  H      -6.364563     -3.616324      6.431211
  H     -11.128676      0.150738      3.211293
  H      -8.839211     -2.233315      2.385686
  H      -5.844337     -4.082297      1.637352
  H      -0.431059     -7.415343      7.001890
  H      -1.152172     -5.466757     13.537370
  H      -2.893720     -4.857010     10.449973
  H      -4.575853     -4.278612      8.983049
  N      -1.638071     -3.790372      5.335954
  N      -0.597417     -3.395786      5.507998
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448280219741
  N      -3.139234     -3.446314      3.058160
  C      -2.287710     -4.179804      2.116111
  C      -2.023660     -5.579703      2.628998
  N      -3.202512     -6.024542      3.410792
  C      -4.414670     -6.140022      2.540305
  C      -5.648241     -5.979054      3.399227
  N      -5.516164     -4.809734      4.271999
  Mo     -3.544071     -4.429085      4.962847
  N      -2.622045     -6.117445      6.056402
  C      -2.033900     -7.157808      5.212605
  C      -2.937010     -7.345521      4.031481
  H      -1.965436     -8.110910      5.760195
  H      -1.006692     -6.893122      4.902110
  H      -3.896974     -7.757225      4.368607
  H      -2.507537     -8.028599      3.279971
  H      -6.543648     -5.938238      2.761555
  H      -5.777684     -6.869569      4.042636
  H      -4.376047     -5.343896      1.791166
  H      -4.395195     -7.109454      2.015902
  H      -1.332279     -3.651940      1.954644
  H      -2.780196     -4.243469      1.132726
  H      -1.151232     -5.606533      3.290666
  H      -1.843755     -6.274076      1.789537
  C      -3.675609     -2.303486      2.576326
  C      -3.496859     -1.880587      1.220101
  C      -4.189052     -0.815590      0.680663
  Cl     -3.881997     -0.460789     -0.987576
  C      -5.085850     -0.012460      1.452866
  C      -5.964330      1.031823      0.913749
  O      -6.190425      1.249632     -0.276267
  C      -6.667546      2.026813      1.853844
  O      -6.164869      2.523330      2.842583
  C      -5.134770     -0.312790      2.812364
  C      -4.461167     -1.400303      3.389567
  C      -4.543697     -1.538030      4.789913
  O      -4.105425     -2.532013      5.440684
  C      -6.557705     -3.908800      4.305434
  C      -6.910459     -3.317103      5.545225
  C      -7.925196     -2.386915      5.656883
  Cl     -8.216878     -1.729405      7.238646
  C      -8.672879     -1.956819      4.526176
  C      -9.741200     -0.956806      4.547949
  O     -10.398786     -0.590600      5.523538
  C     -10.058362     -0.154533      3.275542
  O      -9.216785      0.279929      2.512696
  C      -8.331452     -2.547778      3.302824
  C      -7.311741     -3.487765      3.155572
  C      -6.910571     -3.782250      1.769560
  O      -7.625370     -3.645749      0.784246
  C      -2.154712     -6.100533      7.324486
  C      -1.020096     -6.867772      7.733342
  C      -0.573545     -6.886281      9.038463
  Cl      0.886763     -7.767510      9.340952
  C      -1.231543     -6.170323     10.089920
  C      -0.866045     -6.253841     11.508563
  O      -0.189873     -7.146315     12.024696
  C      -1.291650     -5.141002     12.482254
  O      -1.625134     -4.009958     12.190956
  C      -2.337562     -5.415147      9.698376
  C      -2.792630     -5.346325      8.375121
  C      -3.980702     -4.624357      8.118503
  O      -4.433589     -4.364620      6.979199
  H      -2.814202     -2.402645      0.556988
  H      -7.640792      2.369826      1.432081
  H      -5.743388      0.306302      3.470360
  H      -5.005023     -0.731111      5.379036
  H      -6.362078     -3.616833      6.434020
  H     -11.131151      0.150447      3.221358
  H      -8.841303     -2.232161      2.391781
  H      -5.844700     -4.079048      1.640464
  H      -0.432559     -7.416445      7.002475
  H      -1.156841     -5.476195     13.539993
  H      -2.894093     -4.858012     10.451190
  H      -4.571754     -4.271317      8.983112
  N      -1.636438     -3.787545      5.335588
  N      -0.595636     -3.393240      5.507531
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448283997763
  N      -3.134364     -3.443139      3.054598
  C      -2.280177     -4.177421      2.115581
  C      -2.018928     -5.577336      2.629849
  N      -3.199312     -6.019215      3.410947
  C      -4.411336     -6.132234      2.539989
  C      -5.644800     -5.972466      3.399248
  N      -5.512165     -4.804330      4.273651
  Mo     -3.539487     -4.422638      4.962074
  N      -2.620595     -6.112877      6.056914
  C      -2.034294     -7.154646      5.213381
  C      -2.937059     -7.340657      4.031868
  H      -1.968195     -8.107859      5.761028
  H      -1.006359     -6.892169      4.903467
  H      -3.897971     -7.750475      4.368521
  H      -2.508567     -8.024635      3.280625
  H      -6.540191     -5.930584      2.761663
  H      -5.774572     -6.863858      4.041356
  H      -4.372433     -5.334264      1.792828
  H      -4.392244     -7.100524      2.013451
  H      -1.323980     -3.650130      1.956858
  H      -2.769651     -4.241437      1.130763
  H      -1.147086     -5.605325      3.292224
  H      -1.839726     -6.272863      1.791203
  C      -3.672002     -2.302542      2.568984
  C      -3.491500     -1.882032      1.212204
  C      -4.185573     -0.820082      0.669098
  Cl     -3.876361     -0.468210     -0.999357
  C      -5.086036     -0.017649      1.437707
  C      -5.966367      1.023033      0.894760
  O      -6.190785      1.238228     -0.296064
  C      -6.674459      2.017515      1.831602
  O      -6.172903      2.520749      2.817537
  C      -5.136435     -0.314786      2.797866
  C      -4.460919     -1.399119      3.378647
  C      -4.543440     -1.533092      4.779315
  O      -4.102485     -2.523931      5.432835
  C      -6.555549     -3.905497      4.310909
  C      -6.907447     -3.316866      5.552304
  C      -7.924849     -2.389945      5.667395
  Cl     -8.215643     -1.735964      7.250795
  C      -8.675737     -1.959911      4.538814
  C      -9.746834     -0.962810      4.564387
  O     -10.405380     -0.602469      5.541476
  C     -10.065976     -0.156944      3.294651
  O      -9.225707      0.279135      2.531332
  C      -8.334314     -2.547091      3.313640
  C      -7.312146     -3.483843      3.163030
  C      -6.911062     -3.773459      1.775925
  O      -7.626166     -3.634251      0.791239
  C      -2.154541     -6.098923      7.325564
  C      -1.022814     -6.870452      7.734768
  C      -0.579117     -6.894041      9.040723
  Cl      0.877721     -7.780807      9.344024
  C      -1.237039     -6.178819     10.092769
  C      -0.875620     -6.268142     11.512088
  O      -0.203327     -7.164261     12.026968
  C      -1.299151     -5.156628     12.488153
  O      -1.626489     -4.023110     12.199488
  C      -2.338897     -5.417997      9.700711
  C      -2.790992     -5.344105      8.376637
  C      -3.973176     -4.613228      8.119174
  O      -4.421855     -4.347759      6.979418
  H      -2.805982     -2.403384      0.551503
  H      -7.649387      2.354800      1.409121
  H      -5.747534      0.304379      3.453515
  H      -5.006637     -0.725559      5.366164
  H      -6.356219     -3.616061      6.439523
  H     -11.138599      0.149204      3.243896
  H      -8.846265     -2.230860      2.404005
  H      -5.843836     -4.064834      1.645494
  H      -0.435315     -7.418925      7.003735
  H      -1.170947     -5.496391     13.545251
  H      -2.894396     -4.859923     10.453599
  H      -4.562864     -4.256394      8.983115
  N      -1.631835     -3.782541      5.334289
  N      -0.590465     -3.389397      5.505746
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448286128765
  N      -3.119136     -3.432874      3.043332
  C      -2.256589     -4.169576      2.113859
  C      -2.004654     -5.569703      2.632265
  N      -3.189702     -6.001734      3.411548
  C      -4.401733     -6.106395      2.539771
  C      -5.634261     -5.950594      3.400987
  N      -5.499350     -4.786157      4.280412
  Mo     -3.524350     -4.401605      4.960031
  N      -2.615772     -6.098248      6.058429
  C      -2.036122     -7.144681      5.215510
  C      -2.938118     -7.324792      4.032938
  H      -1.977926     -8.098295      5.763235
  H      -1.005856     -6.889830      4.907114
  H      -3.902078     -7.728401      4.368107
  H      -2.513022     -8.011634      3.282398
  H      -6.529985     -5.905313      2.764233
  H      -5.764672     -6.844747      4.039033
  H      -4.362400     -5.302289      1.799228
  H      -4.384329     -7.070866      2.006185
  H      -1.297965     -3.644173      1.964079
  H      -2.736544     -4.234614      1.124591
  H      -1.134463     -5.601899      3.296577
  H      -1.828306     -6.268763      1.795981
  C      -3.660501     -2.299357      2.545835
  C      -3.474421     -1.886209      1.187389
  C      -4.174090     -0.833746      0.632886
  Cl     -3.857985     -0.490717     -1.036063
  C      -5.085665     -0.033296      1.390361
  C      -5.970887      0.996805      0.835883
  O      -6.189932      1.204574     -0.357346
  C      -6.693991      1.989569      1.762719
  O      -6.196738      2.512115      2.740831
  C      -5.140870     -0.320670      2.752478
  C      -4.459631     -1.395127      3.344299
  C      -4.541544     -1.516969      4.745961
  O      -4.091982     -2.497628      5.408126
  C      -6.548462     -3.893968      4.329108
  C      -6.898297     -3.314288      5.574971
  C      -7.924623     -2.398288      5.699952
  Cl     -8.213468     -1.754649      7.287938
  C      -8.685815     -1.970239      4.577596
  C      -9.766618     -0.983528      4.614269
  O     -10.426006     -0.639263      5.596455
  C     -10.092187     -0.167022      3.352657
  O      -9.256803      0.272303      2.585986
  C      -8.343952     -2.546347      3.347317
  C      -7.313401     -3.472128      3.187098
  C      -6.912638     -3.747895      1.797002
  O      -7.630129     -3.606027      0.814494
  C      -2.153170     -6.093636      7.328638
  C      -1.030943     -6.879219      7.738538
  C      -0.595868     -6.918915      9.046847
  Cl      0.849519     -7.823851      9.351923
  C      -1.252703     -6.205339     10.100845
  C      -0.903605     -6.312115     11.521996
  O      -0.248644     -7.222344     12.034384
  C      -1.325902     -5.207458     12.506242
  O      -1.633077     -4.065954     12.227069
  C      -2.341060     -5.426347      9.707686
  C      -2.784074     -5.336397      8.381312
  C      -3.946584     -4.576499      8.121795
  O      -4.381733     -4.292740      6.980855
  H      -2.779913     -2.405285      0.534350
  H      -7.674954      2.307680      1.339405
  H      -5.759512      0.298861      3.400756
  H      -5.010074     -0.707220      5.325616
  H      -6.338356     -3.610720      6.457616
  H     -11.164353      0.142436      3.312909
  H      -8.862754     -2.229629      2.441829
  H      -5.842487     -4.027042      1.662969
  H      -0.444136     -7.427538      7.006879
  H      -1.220047     -5.562644     13.560736
  H      -2.892631     -4.864850     10.460970
  H      -4.531047     -4.207123      8.983883
  N      -1.616235     -3.766535      5.329563
  N      -0.572834     -3.377478      5.498898
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448289501344
  N      -3.113863     -3.428849      3.039211
  C      -2.247215     -4.166179      2.114015
  C      -1.998927     -5.566396      2.633999
  N      -3.186126     -5.994948      3.411811
  C      -4.397621     -6.096764      2.539009
  C      -5.630503     -5.943023      3.400088
  N      -5.495184     -4.780870      4.282603
  Mo     -3.519848     -4.393690      4.959241
  N      -2.614484     -6.092633      6.059016
  C      -2.037332     -7.140887      5.216533
  C      -2.938766     -7.318611      4.033395
  H      -1.982431     -8.094658      5.764286
  H      -1.006085     -6.889085      4.909000
  H      -3.903967     -7.719771      4.367812
  H      -2.514881     -8.006537      3.283176
  H      -6.525718     -5.895535      2.762819
  H      -5.762083     -6.838791      4.035586
  H      -4.358061     -5.290227      1.801135
  H      -4.380108     -7.059665      2.002588
  H      -1.287679     -3.641283      1.968526
  H      -2.722659     -4.231583      1.122649
  H      -1.129841     -5.600002      3.299662
  H      -1.822937     -6.266717      1.798708
  C      -3.656655     -2.298264      2.536758
  C      -3.467099     -1.887676      1.177949
  C      -4.169156     -0.839500      0.618294
  Cl     -3.848476     -0.499137     -1.050314
  C      -5.086611     -0.040796      1.370419
  C      -5.973700      0.984727      0.810647
  O      -6.191050      1.188223     -0.383637
  C      -6.700656      1.978840      1.732955
  O      -6.204378      2.508076      2.707950
  C      -5.145257     -0.324622      2.733119
  C      -4.461597     -1.394651      3.329963
  C      -4.544945     -1.512066      4.731859
  O      -4.091807     -2.488284      5.397794
  C      -6.546817     -3.891578      4.336506
  C      -6.897566     -3.318568      5.585018
  C      -7.927184     -2.406750      5.714576
  Cl     -8.217662     -1.771072      7.305468
  C      -8.690055     -1.976033      4.594458
  C      -9.773447     -0.992039      4.635944
  O     -10.436624     -0.658005      5.619013
  C     -10.096731     -0.166849      3.379212
  O      -9.260408      0.273362      2.614133
  C      -8.346321     -2.544649      3.361272
  C      -7.312844     -3.466349      3.196632
  C      -6.909588     -3.732806      1.805405
  O      -7.626033     -3.586914      0.822754
  C      -2.153430     -6.091656      7.329777
  C      -1.035257     -6.883031      7.740092
  C      -0.603522     -6.928659      9.049237
  Cl      0.836952     -7.841172      9.355280
  C      -1.259593     -6.215125     10.103777
  C      -0.915313     -6.328623     11.525562
  O      -0.265013     -7.243070     12.036369
  C      -1.333892     -5.224883     12.512421
  O      -1.630048     -4.079707     12.236393
  C      -2.342407     -5.428872      9.710050
  C      -2.781960     -5.333062      8.382833
  C      -3.936691     -4.562176      8.122451
  O      -4.367058     -4.272154      6.981057
  H      -2.767880     -2.405148      0.528680
  H      -7.683411      2.290976      1.309301
  H      -5.768581      0.294115      3.377721
  H      -5.017175     -0.702073      5.308222
  H      -6.335578     -3.616260      6.465932
  H     -11.168008      0.145955      3.341608
  H      -8.865897     -2.224795      2.457354
  H      -5.838436     -4.008289      1.671473
  H      -0.449035     -7.431795      7.008298
  H      -1.233554     -5.584381     13.565984
  H      -2.892201     -4.865659     10.463349
  H      -4.518670     -4.187454      8.983846
  N      -1.612123     -3.759152      5.328605
  N      -0.568380     -3.370844      5.497873
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448292515401
  N      -3.115801     -3.428649      3.040391
  C      -2.248398     -4.165562      2.115497
  C      -1.999420     -5.565820      2.635183
  N      -3.186730     -5.995854      3.411850
  C      -4.397301     -6.099605      2.537875
  C      -5.631722     -5.945803      3.396937
  N      -5.497214     -4.785192      4.281432
  Mo     -3.523232     -4.395048      4.959455
  N      -2.615367     -6.093438      6.058963
  C      -2.037508     -7.141249      5.216737
  C      -2.938475     -7.319269      4.033476
  H      -1.982444     -8.095128      5.764305
  H      -1.006255     -6.888967      4.909641
  H      -3.903538     -7.720913      4.367732
  H      -2.514069     -8.006926      3.283307
  H      -6.525500     -5.896181      2.757721
  H      -5.765629     -6.842450      4.030718
  H      -4.357548     -5.294263      1.798751
  H      -4.378367     -7.063206      2.002760
  H      -1.288898     -3.640403      1.970739
  H      -2.723194     -4.230744      1.123759
  H      -1.130998     -5.598705      3.301748
  H      -1.821816     -6.265616      1.799795
  C      -3.657891     -2.297624      2.538219
  C      -3.465691     -1.885680      1.180155
  C      -4.168347     -0.838413      0.619624
  Cl     -3.843853     -0.495254     -1.047665
  C      -5.089159     -0.042203      1.370212
  C      -5.977382      0.981717      0.809126
  O      -6.198128      1.180288     -0.385287
  C      -6.699444      1.980421      1.730523
  O      -6.201583      2.507011      2.706030
  C      -5.150445     -0.326926      2.732485
  C      -4.466193     -1.396090      3.330254
  C      -4.553278     -1.515077      4.731761
  O      -4.100216     -2.490992      5.398081
  C      -6.549078     -3.895977      4.336211
  C      -6.902429     -3.327533      5.585939
  C      -7.930652     -2.414046      5.716108
  Cl     -8.224726     -1.783852      7.308496
  C      -8.688959     -1.977285      4.595311
  C      -9.769393     -0.989768      4.637023
  O     -10.436971     -0.659938      5.618429
  C     -10.083414     -0.157140      3.382681
  O      -9.241848      0.280673      2.621958
  C      -8.343197     -2.542076      3.361029
  C      -7.311324     -3.465499      3.195891
  C      -6.905029     -3.728454      1.804898
  O      -7.618464     -3.577714      0.820790
  C      -2.154455     -6.092280      7.329551
  C      -1.036238     -6.883556      7.739932
  C      -0.603576     -6.927780      9.048797
  Cl      0.836981     -7.840148      9.354827
  C      -1.258852     -6.212997     10.102954
  C      -0.913250     -6.324826     11.524530
  O      -0.260901     -7.237710     12.035534
  C      -1.330082     -5.219537     12.510504
  O      -1.623422     -4.073875     12.233519
  C      -2.342224     -5.427474      9.709151
  C      -2.782772     -5.333183      8.382145
  C      -3.938788     -4.564460      8.121623
  O      -4.371243     -4.276525      6.980325
  H      -2.763943     -2.401632      0.532390
  H      -7.681338      2.295957      1.307204
  H      -5.777523      0.289441      3.375763
  H      -5.028755     -0.706522      5.307498
  H      -6.343018     -3.629346      6.467130
  H     -11.153059      0.160690      3.341354
  H      -8.859639     -2.217752      2.456900
  H      -5.835124     -4.009671      1.673222
  H      -0.450659     -7.433078      7.008182
  H      -1.224045     -5.576511     13.564362
  H      -2.891690     -4.863731     10.462283
  H      -4.520546     -4.189838      8.983185
  N      -1.616596     -3.757190      5.330691
  N      -0.573866     -3.367122      5.501947
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448294715290
  N      -3.103823     -3.420757      3.032392
  C      -2.230747     -4.159279      2.114173
  C      -1.988763     -5.559892      2.636295
  N      -3.179353     -5.983099      3.411516
  C      -4.389922     -6.080627      2.536929
  C      -5.623674     -5.928888      3.397276
  N      -5.487060     -4.771396      4.285775
  Mo     -3.511501     -4.380081      4.957887
  N      -2.611845     -6.083720      6.059541
  C      -2.038687     -7.134521      5.217408
  C      -2.938837     -7.307847      4.033063
  H      -1.989501     -8.088947      5.764497
  H      -1.005728     -6.887689      4.911709
  H      -3.906145     -7.705137      4.365873
  H      -2.516685     -7.997287      3.283264
  H      -6.517561     -5.876014      2.758557
  H      -5.758587     -6.827655      4.027798
  H      -4.349313     -5.271652      1.801782
  H      -4.372758     -7.041904      1.997585
  H      -1.269400     -3.635790      1.975953
  H      -2.698828     -4.224745      1.119356
  H      -1.121551     -5.596251      3.304238
  H      -1.813314     -6.261766      1.802205
  C      -3.648494     -2.294901      2.522046
  C      -3.452129     -1.887665      1.163001
  C      -4.160063     -0.848388      0.594257
  Cl     -3.830450     -0.510219     -1.072978
  C      -5.090378     -0.055462      1.336658
  C      -5.984998      0.957795      0.766737
  O      -6.203969      1.147898     -0.429420
  C      -6.717349      1.956081      1.680298
  O      -6.222569      2.497314      2.649376
  C      -5.154287     -0.332671      2.700367
  C      -4.464592     -1.393630      3.306100
  C      -4.550949     -1.503927      4.708254
  O      -4.091423     -2.472243      5.380620
  C      -6.542659     -3.886792      4.349344
  C      -6.894052     -3.325458      5.602553
  C      -7.927833     -2.419168      5.740482
  Cl     -8.219683     -1.797480      7.336559
  C      -8.693212     -1.982592      4.624426
  C      -9.779910     -1.002003      4.674848
  O     -10.447242     -0.683654      5.660116
  C     -10.101263     -0.163206      3.426220
  O      -9.265347      0.276806      2.660664
  C      -8.347861     -2.539019      3.386224
  C      -7.310687     -3.454989      3.213556
  C      -6.905226     -3.707513      1.820349
  O      -7.620851     -3.554848      0.838151
  C      -2.154210     -6.089348      7.331534
  C      -1.043246     -6.890617      7.743178
  C      -0.617842     -6.946123      9.053886
  Cl      0.813826     -7.871713      9.362221
  C      -1.273032     -6.232297     10.108861
  C      -0.937027     -6.356140     11.531731
  O      -0.295760     -7.277835     12.040861
  C      -1.350772     -5.254009     12.522583
  O      -1.629040     -4.103157     12.251690
  C      -2.346234     -5.433927      9.713708
  C      -2.779207     -5.328403      8.384885
  C      -3.920072     -4.538842      8.122263
  O      -4.341319     -4.237710      6.979900
  H      -2.742882     -2.400958      0.521311
  H      -7.703756      2.257093      1.256937
  H      -5.787711      0.282929      3.338202
  H      -5.030414     -0.693986      5.278837
  H      -6.328690     -3.626226      6.480277
  H     -11.171143      0.155018      3.394029
  H      -8.869171     -2.213610      2.485355
  H      -5.834021     -3.982526      1.685717
  H      -0.457682     -7.440155      7.011487
  H      -1.258716     -5.620234     13.574583
  H      -2.893277     -4.867679     10.466738
  H      -4.498361     -4.155214      8.982099
  N      -1.604341     -3.746412      5.327638
  N      -0.559983     -3.360113      5.498170
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448295853067
  N      -3.105272     -3.421353      3.034003
  C      -2.232457     -4.159415      2.115141
  C      -1.989937     -5.560194      2.636619
  N      -3.180215     -5.984263      3.411733
  C      -4.390774     -6.082300      2.537215
  C      -5.624504     -5.930427      3.397622
  N      -5.488129     -4.772523      4.285621
  Mo     -3.512934     -4.381647      4.958658
  N      -2.612516     -6.085082      6.059682
  C      -2.039134     -7.135629      5.217491
  C      -2.939150     -7.309018      4.033060
  H      -1.989818     -8.090133      5.764471
  H      -1.006202     -6.888639      4.911802
  H      -3.906371     -7.706748      4.365623
  H      -2.516591     -7.998157      3.283205
  H      -6.518388     -5.877897      2.758914
  H      -5.759188     -6.829011      4.028461
  H      -4.350255     -5.273908      1.801371
  H      -4.373593     -7.043984      1.998609
  H      -1.271231     -3.635752      1.976770
  H      -2.701072     -4.224548      1.120552
  H      -1.122654     -5.596588      3.304483
  H      -1.814221     -6.261442      1.802044
  C      -3.649510     -2.294910      2.524598
  C      -3.452872     -1.886641      1.165877
  C      -4.160727     -0.846994      0.597834
  Cl     -3.830716     -0.506946     -1.068922
  C      -5.091074     -0.054551      1.340785
  C      -5.986184      0.958478      0.771260
  O      -6.206500      1.147456     -0.424837
  C      -6.717530      1.957466      1.684997
  O      -6.222688      2.497489      2.654692
  C      -5.154741     -0.332403      2.704377
  C      -4.465119     -1.393870      3.309407
  C      -4.551461     -1.505055      4.711492
  O      -4.092522     -2.474057      5.383328
  C      -6.543393     -3.887408      4.347732
  C      -6.895754     -3.325582      5.600447
  C      -7.928758     -2.418246      5.737224
  Cl     -8.221396     -1.796012      7.332881
  C      -8.692573     -1.981260      4.620237
  C      -9.778172     -0.999451      4.669254
  O     -10.444511     -0.678191      5.654259
  C     -10.098715     -0.161867      3.419656
  O      -9.262674      0.277166      2.653688
  C      -8.346796     -2.538696      3.382611
  C      -7.310330     -3.455683      3.211089
  C      -6.904769     -3.709633      1.818181
  O      -7.620058     -3.556567      0.835769
  C      -2.154202     -6.090145      7.331430
  C      -1.042716     -6.890804      7.742669
  C      -0.616157     -6.945219      9.053082
  Cl      0.816019     -7.870181      9.360779
  C      -1.270717     -6.230898     10.108096
  C      -0.932888     -6.353013     11.530694
  O      -0.290817     -7.273923     12.040192
  C      -1.346366     -5.250054     12.520807
  O      -1.627403     -4.100128     12.248890
  C      -2.345005     -5.433726      9.713427
  C      -2.779139     -5.329368      8.384914
  C      -3.921497     -4.541792      8.122763
  O      -4.344004     -4.241650      6.980631
  H      -2.743293     -2.399479      0.524178
  H      -7.703084      2.260173      1.260882
  H      -5.788063      0.282939      3.342566
  H      -5.030472     -0.695162      5.282522
  H      -6.331726     -3.626792      6.478837
  H     -11.168318      0.157381      3.387602
  H      -8.867047     -2.213223      2.481150
  H      -5.833880     -3.985795      1.683559
  H      -0.457671     -7.440792      7.010888
  H      -1.253355     -5.615218     13.573100
  H      -2.892024     -4.867647     10.466596
  H      -4.500062     -4.159249      8.982910
  N      -1.605665     -3.747524      5.328637
  N      -0.561441     -3.361160      5.499691
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448298635581
  N      -3.103877     -3.419901      3.033872
  C      -2.229682     -4.157763      2.116141
  C      -1.988122     -5.558790      2.637431
  N      -3.179080     -5.982648      3.411496
  C      -4.389201     -6.080101      2.536261
  C      -5.623305     -5.928306      3.396199
  N      -5.486814     -4.771327      4.285413
  Mo     -3.512229     -4.380082      4.958766
  N      -2.612333     -6.084273      6.059612
  C      -2.039523     -7.135157      5.217480
  C      -2.939061     -7.307661      4.032617
  H      -1.991362     -8.089863      5.764228
  H      -1.006207     -6.889074      4.912349
  H      -3.906703     -7.704862      4.364590
  H      -2.516554     -7.996858      3.282786
  H      -6.516739     -5.874502      2.756980
  H      -5.758901     -6.827536      4.025915
  H      -4.347984     -5.272103      1.799998
  H      -4.372158     -7.041997      1.997994
  H      -1.268085     -3.634346      1.979376
  H      -2.696993     -4.222363      1.120905
  H      -1.121379     -5.595799      3.305967
  H      -1.811988     -6.259705      1.802653
  C      -3.648205     -2.294022      2.523556
  C      -3.449237     -1.885311      1.165182
  C      -4.158757     -0.847763      0.595565
  Cl     -3.825147     -0.505283     -1.069974
  C      -5.092982     -0.057884      1.336391
  C      -5.991786      0.950425      0.764076
  O      -6.216038      1.131671     -0.432432
  C      -6.722834      1.952146      1.675197
  O      -6.228262      2.493881      2.644004
  C      -5.157629     -0.334442      2.700141
  C      -4.466271     -1.393923      3.306816
  C      -4.553270     -1.504279      4.708890
  O      -4.093253     -2.471995      5.381790
  C      -6.542713     -3.886971      4.349112
  C      -6.895048     -3.327465      5.602783
  C      -7.927716     -2.419946      5.741283
  Cl     -8.219966     -1.800619      7.338082
  C      -8.691183     -1.980655      4.624959
  C      -9.775982     -0.998045      4.675552
  O     -10.442026     -0.677759      5.661075
  C     -10.096781     -0.158976      3.426981
  O      -9.261526      0.279536      2.659883
  C      -8.345715     -2.536229      3.386388
  C      -7.309601     -3.453274      3.213200
  C      -6.904684     -3.705407      1.819724
  O      -7.620196     -3.549605      0.837898
  C      -2.154501     -6.090341      7.331527
  C      -1.044158     -6.892522      7.742929
  C      -0.618312     -6.948078      9.053523
  Cl      0.812482     -7.875119      9.361440
  C      -1.272450     -6.233332     10.108527
  C      -0.935131     -6.356101     11.531177
  O      -0.294995     -7.278215     12.040917
  C      -1.348138     -5.253081     12.521501
  O      -1.629385     -4.103149     12.249864
  C      -2.345562     -5.434672      9.713753
  C      -2.778978     -5.329259      8.385069
  C      -3.919623     -4.539510      8.122533
  O      -4.340861     -4.237926      6.980225
  H      -2.736098     -2.395983      0.525709
  H      -7.708069      2.254313      1.249925
  H      -5.793495      0.279708      3.336977
  H      -5.033669     -0.694534      5.279005
  H      -6.330914     -3.630190      6.480593
  H     -11.166020      0.161770      3.397029
  H      -8.865875     -2.209102      2.485489
  H      -5.834184     -3.982436      1.683949
  H      -0.459473     -7.442998      7.011223
  H      -1.256551     -5.618972     13.573674
  H      -2.892151     -4.868142     10.466903
  H      -4.497959     -4.156000      8.982380
  N      -1.605107     -3.745825      5.329477
  N      -0.560882     -3.360167      5.502090
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448299393992
  N      -3.101284     -3.417443      3.033078
  C      -2.224394     -4.155030      2.117658
  C      -1.984940     -5.556430      2.639004
  N      -3.177250     -5.979026      3.411520
  C      -4.386765     -6.074757      2.535279
  C      -5.621313     -5.923986      3.394783
  N      -5.484673     -4.768649      4.286184
  Mo     -3.510520     -4.376430      4.958996
  N      -2.612107     -6.082062      6.059852
  C      -2.040773     -7.133860      5.217818
  C      -2.939669     -7.304567      4.032322
  H      -1.994869     -8.088809      5.764320
  H      -1.006776     -6.889729      4.913477
  H      -3.908104     -7.700528      4.363390
  H      -2.517577     -7.994073      3.282542
  H      -6.514234     -5.868385      2.755012
  H      -5.757984     -6.824343      4.022610
  H      -4.344909     -5.265901      1.799995
  H      -4.369759     -7.036045      1.995893
  H      -1.262247     -3.631851      1.984001
  H      -2.688947     -4.219104      1.121117
  H      -1.119061     -5.594606      3.308577
  H      -1.808573     -6.257331      1.804257
  C      -3.646216     -2.292991      2.520508
  C      -3.444413     -1.884679      1.162320
  C      -4.156145     -0.850280      0.589864
  Cl     -3.818471     -0.506678     -1.074628
  C      -5.095342     -0.063161      1.327339
  C      -5.997719      0.939816      0.751174
  O      -6.224141      1.113749     -0.445987
  C      -6.727959      1.945590      1.658598
  O      -6.232915      2.490407      2.625370
  C      -5.161778     -0.337586      2.691374
  C      -4.468219     -1.394028      3.300867
  C      -4.556112     -1.502305      4.702991
  O      -4.094048     -2.467514      5.377922
  C      -6.541875     -3.885821      4.352366
  C      -6.895016     -3.330076      5.607357
  C      -7.928723     -2.423977      5.748083
  Cl     -8.222110     -1.809356      7.346432
  C      -8.692200     -1.982490      4.632637
  C      -9.777472     -1.000443      4.685470
  O     -10.443653     -0.683021      5.671818
  C     -10.096506     -0.156600      3.439575
  O      -9.260937      0.281931      2.672867
  C      -8.345863     -2.534459      3.392696
  C      -7.308886     -3.450103      3.217411
  C      -6.903373     -3.698429      1.823383
  O      -7.618539     -3.539683      0.841780
  C      -2.154981     -6.090110      7.332030
  C      -1.046818     -6.895338      7.743534
  C      -0.622405     -6.953636      9.054453
  Cl      0.805670     -7.884808      9.362663
  C      -1.275727     -6.238504     10.109706
  C      -0.940101     -6.363959     11.532522
  O      -0.302502     -7.288176     12.041622
  C      -1.349999     -5.260497     12.523695
  O      -1.626740     -4.109232     12.253106
  C      -2.346141     -5.436342      9.714840
  C      -2.778094     -5.328290      8.385841
  C      -3.914836     -4.533295      8.122994
  O      -4.333645     -4.228588      6.980485
  H      -2.726987     -2.392979      0.525747
  H      -7.713094      2.246741      1.232340
  H      -5.801234      0.275201      3.325960
  H      -5.038754     -0.692613      5.271336
  H      -6.330419     -3.634100      6.484421
  H     -11.164931      0.167107      3.411784
  H      -8.866046     -2.205497      2.492510
  H      -5.832858     -3.975165      1.687065
  H      -0.462726     -7.446404      7.011814
  H      -1.259931     -5.627710     13.575540
  H      -2.891663     -4.868860     10.468036
  H      -4.491921     -4.147259      8.982508
  N      -1.603606     -3.742237      5.330354
  N      -0.559299     -3.357397      5.504380
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448299267599
  N      -3.099891     -3.416607      3.032669
  C      -2.222157     -4.154209      2.118056
  C      -1.983661     -5.555761      2.639447
  N      -3.176519     -5.977649      3.411508
  C      -4.385877     -6.072531      2.534985
  C      -5.620466     -5.921984      3.394429
  N      -5.483615     -4.767041      4.286366
  Mo     -3.509490     -4.374947      4.958943
  N      -2.611900     -6.081050      6.059872
  C      -2.041211     -7.133312      5.217915
  C      -2.939968     -7.303375      4.032253
  H      -1.996151     -8.088269      5.764455
  H      -1.006972     -6.889971      4.913796
  H      -3.908701     -7.698751      4.363123
  H      -2.518195     -7.993094      3.282492
  H      -6.513357     -5.865986      2.754666
  H      -5.757375     -6.822585      4.021839
  H      -4.343710     -5.263192      1.800264
  H      -4.369036     -7.033473      1.994966
  H      -1.259770     -3.631209      1.985466
  H      -2.685712     -4.218024      1.121046
  H      -1.118050     -5.594438      3.309322
  H      -1.807411     -6.256802      1.804796
  C      -3.645169     -2.292729      2.519227
  C      -3.442856     -1.884911      1.160938
  C      -4.155434     -0.851621      0.587536
  Cl     -3.816941     -0.508229     -1.076859
  C      -5.095955     -0.065164      1.323994
  C      -5.999709      0.935906      0.746564
  O      -6.228028      1.106373     -0.450717
  C      -6.730251      1.942516      1.652821
  O      -6.235484      2.488416      2.619094
  C      -5.162575     -0.338539      2.688201
  C      -4.468213     -1.393908      3.298644
  C      -4.555970     -1.501165      4.700832
  O      -4.093179     -2.465475      5.376502
  C      -6.541189     -3.884683      4.353509
  C      -6.894351     -3.330119      5.609010
  C      -7.928538     -2.424707      5.750657
  Cl     -8.222029     -1.811569      7.349563
  C      -8.692373     -1.982630      4.635681
  C      -9.777824     -1.000864      4.689356
  O     -10.444823     -0.685124      5.675713
  C     -10.097677     -0.156605      3.443935
  O      -9.262611      0.282309      2.676902
  C      -8.345942     -2.533418      3.395233
  C      -7.308555     -3.448410      3.219037
  C      -6.902892     -3.695035      1.824710
  O      -7.618252     -3.535881      0.843329
  C      -2.155089     -6.089857      7.332182
  C      -1.047704     -6.896174      7.743721
  C      -0.623947     -6.955616      9.054789
  Cl      0.803246     -7.888153      9.363118
  C      -1.277097     -6.240523     10.110170
  C      -0.942407     -6.367307     11.533088
  O      -0.306415     -7.292792     12.041914
  C      -1.351542     -5.264069     12.524782
  O      -1.626589     -4.112239     12.254856
  C      -2.346421     -5.436963      9.715235
  C      -2.777717     -5.327777      8.386096
  C      -3.912925     -4.530682      8.123146
  O      -4.330698     -4.224819      6.980527
  H      -2.724337     -2.392589      0.525102
  H      -7.715716      2.242462      1.226443
  H      -5.802939      0.273994      3.322130
  H      -5.039059     -0.691314      5.268590
  H      -6.329354     -3.634491      6.485697
  H     -11.166298      0.166490      3.416616
  H      -8.866347     -2.203882      2.495383
  H      -5.832216     -3.971015      1.688097
  H      -0.463692     -7.447289      7.011986
  H      -1.262169     -5.632022     13.576427
  H      -2.891566     -4.869161     10.468466
  H      -4.489518     -4.143621      8.982509
  N      -1.602515     -3.741244      5.330438
  N      -0.558103     -3.356900      5.504965
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670587-hCKp/orca E -7752.448299191016
  N      -3.099423     -3.416578      3.032783
  C      -2.221547     -4.154038      2.118181
  C      -1.983166     -5.555664      2.639419
  N      -3.176160     -5.977533      3.411345
  C      -4.385441     -6.072209      2.534698
  C      -5.620050     -5.921722      3.394059
  N      -5.483271     -4.766619      4.285836
  Mo     -3.509219     -4.374938      4.958739
  N      -2.611729     -6.080773      6.059682
  C      -2.040940     -7.133117      5.217814
  C      -2.939651     -7.303256      4.032108
  H      -1.995860     -8.087964      5.764525
  H      -1.006697     -6.889734      4.913756
  H      -3.908369     -7.698642      4.363008
  H      -2.517897     -7.992986      3.282348
  H      -6.513080     -5.866099      2.754457
  H      -5.756736     -6.822192      4.021708
  H      -4.343147     -5.262533      1.800369
  H      -4.368567     -7.032897      1.994223
  H      -1.259168     -3.630967      1.985799
  H      -2.684881     -4.217666      1.121069
  H      -1.117592     -5.594397      3.309327
  H      -1.806934     -6.256759      1.804816
  C      -3.645093     -2.292829      2.519336
  C      -3.443356     -1.885245      1.160905
  C      -4.156341     -0.852142      0.587617
  Cl     -3.818444     -0.509055     -1.077004
  C      -5.096658     -0.065698      1.324249
  C      -6.001098      0.934802      0.746720
  O      -6.230355      1.103989     -0.450537
  C      -6.730535      1.942307      1.652845
  O      -6.235435      2.487738      2.619194
  C      -5.162603     -0.338679      2.688547
  C      -4.467950     -1.393927      3.298898
  C      -4.555217     -1.500950      4.701136
  O      -4.092290     -2.465194      5.376834
  C      -6.540836     -3.884346      4.353189
  C      -6.892980     -3.328972      5.608670
  C      -7.927025     -2.423491      5.750527
  Cl     -8.219407     -1.809372      7.349294
  C      -8.691696     -1.981956      4.635888
  C      -9.776863     -1.000001      4.689680
  O     -10.443313     -0.683474      5.676204
  C     -10.097651     -0.156581      3.443964
  O      -9.262782      0.282683      2.676895
  C      -8.346227     -2.533541      3.395500
  C      -7.309066     -3.448745      3.219065
  C      -6.904451     -3.696109      1.824521
  O      -7.620699     -3.537954      0.843647
  C      -2.155111     -6.089601      7.332083
  C      -1.047578     -6.895690      7.743657
  C      -0.624068     -6.955278      9.054792
  Cl      0.803466     -7.887322      9.363216
  C      -1.277593     -6.240606     10.110206
  C      -0.943401     -6.367926     11.533198
  O      -0.308031     -7.293962     12.041839
  C      -1.352660     -5.265023     12.525111
  O      -1.628111     -4.113217     12.255444
  C      -2.346922     -5.437088      9.715183
  C      -2.778011     -5.327731      8.385987
  C      -3.913339     -4.530748      8.123018
  O      -4.330989     -4.225015      6.980334
  H      -2.725091     -2.392821      0.524716
  H      -7.715683      2.243063      1.226266
  H      -5.802680      0.273942      3.322674
  H      -5.038037     -0.690986      5.268962
  H      -6.327259     -3.632892      6.485066
  H     -11.166535      0.165566      3.416420
  H      -8.867301     -2.204483      2.495849
  H      -5.833780     -3.971858      1.687327
  H      -0.463224     -7.446453      7.011929
  H      -1.262900     -5.633076     13.576688
  H      -2.892262     -4.869487     10.468432
  H      -4.490050     -4.143759      8.982327
  N      -1.602227     -3.741444      5.330497
  N      -0.557874     -3.357158      5.505486
