95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.291321201996
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  N      -4.915859     -1.599792      5.505017
  H      -4.828926     -0.769986      4.907907
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7203.244761933463
  N      -3.634021     -3.601536      2.102337
  C      -3.152392     -4.493886      1.050993
  C      -2.626064     -5.783478      1.672912
  N      -3.496334     -6.201457      2.787665
  C      -4.736773     -6.845716      2.308381
  C      -5.835243     -6.704265      3.356264
  N      -5.809243     -5.349748      3.897438
  Mo     -4.061212     -4.446489      3.821987
  N      -2.526502     -4.908740      4.963968
  C      -1.863922     -6.172669      4.645399
  C      -2.771664     -7.035688      3.765073
  H      -1.638073     -6.765123      5.546907
  H      -0.894944     -6.000828      4.131335
  H      -3.521607     -7.505268      4.412967
  H      -2.195708     -7.830666      3.260611
  H      -6.792217     -6.941139      2.864135
  H      -5.695109     -7.460703      4.154272
  H      -5.054262     -6.304808      1.407578
  H      -4.562221     -7.904598      2.044846
  H      -2.330545     -4.046590      0.470281
  H      -3.959119     -4.729579      0.326818
  H      -1.634094     -5.577393      2.091599
  H      -2.533340     -6.584598      0.918355
  C      -3.948420     -1.853401      0.322367
  C      -3.652511     -2.187970      1.790364
  C      -2.365003     -1.450812      2.291162
  C      -1.098497     -2.045803      1.778761
  C      -0.496895     -3.101101      2.462844
  C       0.654912     -3.698842      1.968510
  C       1.243553     -3.242599      0.796533
  C       2.492264     -3.870024      0.280839
  Cl      3.967525     -3.063785      0.989968
  C       0.659665     -2.168202      0.128700
  C      -0.499775     -1.583049      0.620674
  C      -7.891046     -5.678913      5.270236
  C      -7.089899     -4.806493      4.292757
  C      -7.952620     -4.434790      3.042936
  C      -8.963502     -3.386034      3.373436
  C     -10.291145     -3.703252      3.673665
  C     -11.201054     -2.713388      4.025532
  C     -10.811225     -1.375657      4.075003
  C     -11.784477     -0.310585      4.459405
  Cl    -11.807761     -0.076000      6.268094
  C      -9.487421     -1.051244      3.769792
  C      -8.578598     -2.043175      3.426827
  C      -0.574203     -4.394455      6.469175
  C      -2.067564     -4.221507      6.151742
  C      -2.926281     -4.573888      7.408174
  C      -3.147661     -6.037207      7.575986
  C      -2.365837     -6.832835      8.417324
  C      -2.591449     -8.203058      8.508197
  C      -3.611329     -8.800336      7.771116
  C      -3.847606    -10.267957      7.846711
  Cl     -2.920485    -11.133465      6.533538
  C      -4.394107     -8.001778      6.954563
  C      -4.166349     -6.645576      6.850854
  H      -4.846305     -2.387154     -0.014333
  H      -4.130879     -0.777276      0.223165
  H      -3.115396     -2.123424     -0.337055
  H      -4.468541     -1.747076      2.385954
  H      -2.445566     -0.393660      2.003432
  H      -2.371082     -1.523546      3.387755
  H      -0.967583     -3.470661      3.374356
  H       1.115990     -4.528979      2.505330
  H       2.593540     -3.759103     -0.802882
  H       2.573673     -4.923824      0.564305
  H       1.116618     -1.790649     -0.786423
  H      -0.945266     -0.745333      0.084131
  H      -8.780621     -5.136081      5.610153
  H      -8.215839     -6.616333      4.800452
  H      -7.278788     -5.921025      6.145767
  H      -6.870896     -3.858792      4.805257
  H      -7.251811     -4.051485      2.288305
  H      -8.443477     -5.334143      2.645736
  H     -10.618067     -4.742361      3.634406
  H     -12.232059     -2.981141      4.259859
  H     -11.515289      0.664817      4.043169
  H     -12.811822     -0.569444      4.186694
  H      -9.171435     -0.008399      3.803521
  H      -7.550327     -1.776943      3.179982
  H      -0.288907     -3.698542      7.266117
  H       0.037527     -4.169282      5.587000
  H      -0.343142     -5.413566      6.802114
  H      -2.235175     -3.145341      5.979191
  H      -3.900831     -4.089254      7.265029
  H      -2.434125     -4.141680      8.288575
  H      -1.571067     -6.375584      9.007184
  H      -1.970855     -8.816640      9.162009
  H      -4.896879    -10.529215      7.679293
  H      -3.493562    -10.697537      8.788209
  H      -5.201437     -8.462778      6.383537
  H      -4.779515     -6.035198      6.186293
  N      -4.651201     -2.778148      4.815915
  N      -4.968378     -1.787614      5.456400
  H      -4.912959     -0.920461      4.889269
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.268742467596
  N      -3.656857     -3.620554      2.088350
  C      -3.160947     -4.514149      1.018326
  C      -2.615909     -5.799396      1.626191
  N      -3.485314     -6.242341      2.752711
  C      -4.740470     -6.904263      2.268416
  C      -5.829210     -6.784114      3.323168
  N      -5.809131     -5.422541      3.886277
  Mo     -4.071683     -4.478552      3.819386
  N      -2.526721     -4.933705      4.948822
  C      -1.831122     -6.198735      4.614453
  C      -2.729730     -7.077880      3.736848
  H      -1.592827     -6.796687      5.511135
  H      -0.864513     -6.005446      4.098782
  H      -3.469210     -7.567188      4.392108
  H      -2.145388     -7.862275      3.221405
  H      -6.787062     -7.024957      2.829994
  H      -5.679926     -7.550628      4.113317
  H      -5.066610     -6.355411      1.370450
  H      -4.555548     -7.961575      1.990939
  H      -2.344963     -4.053291      0.435708
  H      -3.967427     -4.756937      0.294048
  H      -1.621420     -5.585006      2.045269
  H      -2.516162     -6.598166      0.865508
  C      -4.007477     -1.873631      0.317280
  C      -3.698794     -2.191147      1.785075
  C      -2.429063     -1.441394      2.297086
  C      -1.150208     -2.018925      1.793177
  C      -0.528389     -3.067420      2.472245
  C       0.640737     -3.646142      1.967716
  C       1.219077     -3.173829      0.801418
  C       2.477274     -3.775070      0.278255
  Cl      3.960453     -2.957628      0.980406
  C       0.613428     -2.103162      0.140770
  C      -0.563280     -1.542907      0.646336
  C      -7.899728     -5.713324      5.290424
  C      -7.091007     -4.858801      4.306074
  C      -7.939894     -4.468784      3.053690
  C      -8.926323     -3.390453      3.372079
  C     -10.275278     -3.656568      3.663705
  C     -11.156535     -2.623171      4.003119
  C     -10.715834     -1.296229      4.044880
  C     -11.650117     -0.187404      4.410077
  Cl    -11.695350      0.088190      6.221909
  C      -9.372446     -1.022294      3.746516
  C      -8.490450     -2.055848      3.418748
  C      -0.599994     -4.358185      6.466745
  C      -2.096737     -4.219828      6.149383
  C      -2.951108     -4.572128      7.394850
  C      -3.152714     -6.031903      7.592186
  C      -2.372705     -6.814729      8.457927
  C      -2.598298     -8.195398      8.562803
  C      -3.610895     -8.799308      7.817769
  C      -3.851793    -10.261719      7.901457
  Cl     -2.915518    -11.153975      6.599652
  C      -4.378939     -8.010796      6.993133
  C      -4.156365     -6.658595      6.870479
  H      -4.904999     -2.428326     -0.017522
  H      -4.210248     -0.793581      0.213420
  H      -3.167883     -2.133947     -0.353800
  H      -4.520367     -1.760749      2.383417
  H      -2.527303     -0.377533      2.011999
  H      -2.444306     -1.516579      3.399472
  H      -0.993580     -3.456732      3.387532
  H       1.120888     -4.478357      2.503892
  H       2.571217     -3.655065     -0.810455
  H       2.579525     -4.835301      0.551374
  H       1.063983     -1.707018     -0.780884
  H      -1.030981     -0.703668      0.112365
  H      -8.783703     -5.149661      5.638319
  H      -8.250187     -6.654892      4.824113
  H      -7.283824     -5.964497      6.169444
  H      -6.852509     -3.914625      4.818108
  H      -7.223390     -4.099335      2.299674
  H      -8.451244     -5.363320      2.649235
  H     -10.643861     -4.691842      3.629455
  H     -12.208450     -2.851594      4.232309
  H     -11.336667      0.775324      3.981031
  H     -12.689172     -0.407059      4.126825
  H      -9.017311      0.018195      3.774515
  H      -7.442181     -1.826959      3.177043
  H      -0.330695     -3.644219      7.263900
  H       0.015842     -4.124789      5.577589
  H      -0.341270     -5.377286      6.811510
  H      -2.291055     -3.149030      5.967271
  H      -3.936007     -4.102674      7.230998
  H      -2.467167     -4.109425      8.272377
  H      -1.580402     -6.340654      9.055139
  H      -1.980343     -8.808005      9.235547
  H      -4.905521    -10.521426      7.725253
  H      -3.509778    -10.685693      8.855847
  H      -5.186497     -8.483685      6.414291
  H      -4.775120     -6.065310      6.185912
  N      -4.702843     -2.960954      4.873700
  N      -5.009133     -2.075339      5.584654
  H      -5.002191     -1.143091      5.101234
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.285750438577
  N      -3.631867     -3.546104      2.109160
  C      -3.152377     -4.433047      1.032455
  C      -2.622957     -5.736611      1.625218
  N      -3.498408     -6.183980      2.740141
  C      -4.752070     -6.821601      2.239994
  C      -5.851561     -6.702091      3.290081
  N      -5.825520     -5.351949      3.874280
  Mo     -4.079720     -4.407122      3.839117
  N      -2.538644     -4.934625      4.962970
  C      -1.859827     -6.195024      4.602598
  C      -2.762269     -7.047725      3.709256
  H      -1.625032     -6.806948      5.489408
  H      -0.894397     -5.998036      4.093777
  H      -3.508208     -7.544171      4.347490
  H      -2.185028     -7.826059      3.180443
  H      -6.811353     -6.923584      2.791681
  H      -5.719858     -7.478430      4.069974
  H      -5.058265     -6.256976      1.348675
  H      -4.572631     -7.872411      1.949971
  H      -2.328744     -3.976596      0.459463
  H      -3.960390     -4.647411      0.304648
  H      -1.629648     -5.545930      2.051687
  H      -2.532429     -6.524648      0.856374
  C      -3.952519     -1.786457      0.348049
  C      -3.640383     -2.115179      1.812299
  C      -2.339989     -1.400462      2.307279
  C      -1.073910     -2.004647      1.776470
  C      -0.461223     -3.071884      2.449954
  C       0.680054     -3.680110      1.927198
  C       1.249474     -3.228953      0.733385
  C       2.479907     -3.871155      0.185715
  Cl      3.999044     -3.090203      0.847199
  C       0.658086     -2.145019      0.073255
  C      -0.489174     -1.545595      0.595347
  C      -7.916322     -5.712088      5.240522
  C      -7.119657     -4.815048      4.287123
  C      -7.963246     -4.421127      3.031922
  C      -8.988930     -3.371332      3.339215
  C     -10.331703     -3.683522      3.596250
  C     -11.252567     -2.685542      3.917391
  C     -10.857476     -1.344566      3.980532
  C     -11.837833     -0.272580      4.324326
  Cl    -11.941807     -0.011378      6.134251
  C      -9.517638     -1.025034      3.721426
  C      -8.598858     -2.024018      3.408050
  C      -0.564241     -4.461184      6.432888
  C      -2.065726     -4.265509      6.178794
  C      -2.884051     -4.607943      7.472359
  C      -3.122209     -6.068828      7.689502
  C      -2.271710     -6.867904      8.469885
  C      -2.490980     -8.242750      8.587980
  C      -3.581618     -8.843909      7.947486
  C      -3.803140    -10.312874      8.025455
  Cl     -3.022501    -11.149169      6.592024
  C      -4.449451     -8.040073      7.212068
  C      -4.224107     -6.678815      7.077523
  H      -4.861202     -2.313152      0.021613
  H      -4.126667     -0.706321      0.244220
  H      -3.131419     -2.065360     -0.327371
  H      -4.448597     -1.671081      2.417298
  H      -2.413589     -0.338104      2.026640
  H      -2.340322     -1.472580      3.405669
  H      -0.910037     -3.441624      3.374754
  H       1.145833     -4.515074      2.458497
  H       2.553331     -3.764494     -0.902115
  H       2.558545     -4.927655      0.465262
  H       1.098201     -1.772066     -0.854789
  H      -0.940377     -0.703304      0.064377
  H      -8.815959     -5.183748      5.586346
  H      -8.234170     -6.646576      4.752204
  H      -7.309464     -5.966931      6.120400
  H      -6.905948     -3.879395      4.819878
  H      -7.248380     -4.027297      2.293656
  H      -8.443085     -5.317807      2.608376
  H     -10.661884     -4.723676      3.542482
  H     -12.294749     -2.949006      4.114867
  H     -11.547911      0.699472      3.910628
  H     -12.856918     -0.525434      4.012135
  H      -9.198101      0.019173      3.765574
  H      -7.559117     -1.760800      3.196580
  H      -0.238816     -3.779218      7.230556
  H       0.021905     -4.231116      5.530874
  H      -0.328661     -5.489325      6.744342
  H      -2.226589     -3.187368      6.021620
  H      -3.856165     -4.102004      7.383525
  H      -2.336142     -4.171285      8.321001
  H      -1.418395     -6.409980      8.975950
  H      -1.807353     -8.856602      9.179834
  H      -4.864207    -10.578915      7.965877
  H      -3.349233    -10.761063      8.915980
  H      -5.313621     -8.500887      6.723295
  H      -4.906835     -6.072360      6.479335
  N      -4.627059     -2.933625      4.923701
  N      -4.927513     -2.014310      5.689434
  H      -4.912867     -1.068167      5.250598
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.290670260561
  N      -3.635893     -3.526554      2.113106
  C      -3.161472     -4.420067      1.029692
  C      -2.626761     -5.725175      1.613810
  N      -3.500794     -6.184303      2.734701
  C      -4.764231     -6.824007      2.237816
  C      -5.852748     -6.709232      3.296249
  N      -5.824514     -5.357053      3.890583
  Mo     -4.087821     -4.376986      3.860041
  N      -2.537582     -4.934412      4.969032
  C      -1.854818     -6.196395      4.598325
  C      -2.756968     -7.049999      3.710112
  H      -1.617363     -6.808962      5.484792
  H      -0.890174     -5.994893      4.090035
  H      -3.502969     -7.551154      4.348583
  H      -2.182157     -7.827364      3.175558
  H      -6.818330     -6.927702      2.804956
  H      -5.718699     -7.489840      4.072538
  H      -5.071164     -6.255562      1.346958
  H      -4.581209     -7.873415      1.941577
  H      -2.338431     -3.962669      0.454798
  H      -3.971976     -4.628862      0.303361
  H      -1.630496     -5.538117      2.040162
  H      -2.538240     -6.512888      0.842883
  C      -3.968515     -1.768263      0.357321
  C      -3.642649     -2.085168      1.820160
  C      -2.338299     -1.380615      2.311183
  C      -1.070055     -1.989893      1.777669
  C      -0.448710     -3.058067      2.452638
  C       0.689656     -3.671973      1.921525
  C       1.250848     -3.227843      0.715250
  C       2.474599     -3.877183      0.158860
  Cl      4.016958     -3.104377      0.792816
  C       0.653395     -2.143391      0.052347
  C      -0.490454     -1.536783      0.583301
  C      -7.909493     -5.718117      5.274939
  C      -7.124154     -4.819302      4.317315
  C      -7.963075     -4.426487      3.060777
  C      -8.992851     -3.369232      3.347866
  C     -10.343680     -3.673916      3.588544
  C     -11.268311     -2.666495      3.883195
  C     -10.868459     -1.322717      3.935769
  C     -11.850350     -0.241769      4.245724
  Cl    -11.997705      0.062616      6.052648
  C      -9.519819     -1.010683      3.694278
  C      -8.597464     -2.018708      3.407782
  C      -0.558763     -4.460454      6.434727
  C      -2.061843     -4.262439      6.194580
  C      -2.884591     -4.602709      7.478726
  C      -3.125041     -6.066675      7.695764
  C      -2.268740     -6.866619      8.475552
  C      -2.479953     -8.245712      8.592924
  C      -3.569857     -8.855879      7.950774
  C      -3.779824    -10.327504      8.024930
  Cl     -3.002161    -11.168073      6.582229
  C      -4.449702     -8.052935      7.215881
  C      -4.230246     -6.684582      7.083355
  H      -4.884318     -2.295914      0.040025
  H      -4.141933     -0.685070      0.245827
  H      -3.153978     -2.052350     -0.330188
  H      -4.445706     -1.639205      2.430876
  H      -2.409116     -0.314739      2.030079
  H      -2.338572     -1.446852      3.412282
  H      -0.887237     -3.425849      3.386676
  H       1.159948     -4.506630      2.456995
  H       2.535579     -3.779549     -0.932719
  H       2.552527     -4.934950      0.442338
  H       1.086963     -1.775672     -0.885117
  H      -0.947180     -0.694630      0.049389
  H      -8.813610     -5.193063      5.626219
  H      -8.229107     -6.658687      4.790248
  H      -7.298199     -5.969696      6.157289
  H      -6.907825     -3.881800      4.847404
  H      -7.243068     -4.035765      2.322456
  H      -8.441781     -5.325892      2.632677
  H     -10.677168     -4.717399      3.540171
  H     -12.318342     -2.924551      4.066678
  H     -11.549104      0.723629      3.818872
  H     -12.866399     -0.494377      3.916184
  H      -9.196155      0.036612      3.730194
  H      -7.549776     -1.760344      3.209656
  H      -0.225779     -3.779163      7.234826
  H       0.026102     -4.227722      5.527950
  H      -0.316505     -5.491798      6.743867
  H      -2.224382     -3.185035      6.039552
  H      -3.855359     -4.089308      7.388540
  H      -2.336519     -4.163140      8.330007
  H      -1.415003     -6.402629      8.983432
  H      -1.789231     -8.857442      9.185557
  H      -4.841121    -10.602308      7.970627
  H      -3.319829    -10.776972      8.914295
  H      -5.314987     -8.518540      6.725814
  H      -4.922088     -6.081794      6.487562
  N      -4.602588     -3.053487      4.952015
  N      -4.892322     -2.196628      5.788734
  H      -4.903862     -1.218736      5.426775
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.290857418699
  N      -3.598013     -3.471948      2.128060
  C      -3.149241     -4.383494      1.079134
  C      -2.639154     -5.695714      1.679300
  N      -3.508088     -6.123349      2.786072
  C      -4.762530     -6.730808      2.305140
  C      -5.855263     -6.577846      3.363610
  N      -5.817759     -5.236979      3.940376
  Mo     -4.078511     -4.273078      3.893911
  N      -2.529603     -4.871297      4.998150
  C      -1.891217     -6.132220      4.643724
  C      -2.805645     -6.975237      3.762492
  H      -1.665875     -6.727350      5.542702
  H      -0.924840     -5.954243      4.136802
  H      -3.569366     -7.441922      4.394277
  H      -2.243911     -7.773120      3.248118
  H      -6.828299     -6.785945      2.889616
  H      -5.729243     -7.343934      4.151894
  H      -5.054643     -6.171959      1.408452
  H      -4.601370     -7.785413      2.029575
  H      -2.316725     -3.949800      0.503631
  H      -3.963484     -4.578803      0.357647
  H      -1.646385     -5.521899      2.105359
  H      -2.562112     -6.487772      0.916093
  C      -3.883532     -1.743798      0.336528
  C      -3.561803     -2.050675      1.803524
  C      -2.222162     -1.382195      2.258814
  C      -0.977237     -2.041151      1.724768
  C      -0.387048     -3.104528      2.437785
  C       0.730687     -3.765449      1.947509
  C       1.305467     -3.390771      0.715473
  C       2.513710     -4.094914      0.189770
  Cl      4.055338     -3.319663      0.796970
  C       0.734993     -2.321921      0.005256
  C      -0.381763     -1.653835      0.497022
  C      -7.862855     -5.653076      5.327096
  C      -7.108337     -4.721704      4.376129
  C      -7.972343     -4.349084      3.131824
  C      -9.057320     -3.345404      3.409272
  C     -10.380448     -3.735229      3.641253
  C     -11.366944     -2.794137      3.911880
  C     -11.056207     -1.428895      3.962866
  C     -12.111821     -0.418391      4.250623
  Cl    -12.294257     -0.134652      6.048452
  C      -9.729808     -1.034171      3.744913
  C      -8.750001     -1.977248      3.470383
  C      -0.538274     -4.448667      6.477638
  C      -2.034781     -4.227841      6.217461
  C      -2.901711     -4.584289      7.466424
  C      -3.153589     -6.056394      7.609755
  C      -2.307103     -6.865825      8.377347
  C      -2.497350     -8.237098      8.457333
  C      -3.557165     -8.855006      7.775319
  C      -3.736377    -10.336914      7.827115
  Cl     -2.888963    -11.141523      6.412702
  C      -4.437626     -8.051423      7.009011
  C      -4.236683     -6.667098      6.934157
  H      -4.810520     -2.241180      0.037358
  H      -4.019121     -0.665745      0.202110
  H      -3.089725     -2.065572     -0.342445
  H      -4.346495     -1.572212      2.408073
  H      -2.253012     -0.328565      1.953535
  H      -2.201461     -1.422863      3.354020
  H      -0.825323     -3.409226      3.385063
  H       1.171453     -4.578125      2.520710
  H       2.581162     -4.046758     -0.899273
  H       2.571193     -5.133576      0.522769
  H       1.178804     -2.012028     -0.937000
  H      -0.804219     -0.827175     -0.067490
  H      -8.771631     -5.161617      5.689221
  H      -8.157587     -6.584806      4.834565
  H      -7.242688     -5.904345      6.194910
  H      -6.903424     -3.784471      4.915967
  H      -7.277748     -3.934022      2.389834
  H      -8.415295     -5.259955      2.711011
  H     -10.641175     -4.789486      3.590373
  H     -12.390878     -3.116392      4.080405
  H     -11.872242      0.560913      3.830401
  H     -13.099156     -0.740888      3.911933
  H      -9.472701      0.021283      3.781516
  H      -7.727142     -1.656444      3.285579
  H      -0.206354     -3.792829      7.289196
  H       0.054340     -4.209039      5.588743
  H      -0.314398     -5.477835      6.768585
  H      -2.179356     -3.146864      6.080449
  H      -3.858246     -4.057511      7.371975
  H      -2.388475     -4.190386      8.352862
  H      -1.483818     -6.408752      8.920621
  H      -1.819742     -8.841473      9.054672
  H      -4.782290    -10.637100      7.734535
  H      -3.293629    -10.786314      8.718617
  H      -5.269975     -8.513523      6.485222
  H      -4.905076     -6.047797      6.338976
  N      -4.497819     -2.916891      4.999777
  N      -4.773172     -2.019511      5.838106
  H      -4.749613     -1.088827      5.433094
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.294555949141
  N      -3.584618     -3.480485      2.119011
  C      -3.120518     -4.374473      1.052914
  C      -2.610289     -5.687667      1.639062
  N      -3.499915     -6.141282      2.729977
  C      -4.752819     -6.750235      2.221044
  C      -5.852450     -6.623707      3.268002
  N      -5.823150     -5.286559      3.867194
  Mo     -4.088791     -4.311429      3.861519
  N      -2.562457     -4.918771      4.984612
  C      -1.900625     -6.172288      4.611608
  C      -2.801385     -7.007321      3.709735
  H      -1.675339     -6.784961      5.499897
  H      -0.930337     -5.977053      4.112876
  H      -3.569825     -7.489856      4.327728
  H      -2.229168     -7.795997      3.189636
  H      -6.817557     -6.826156      2.773683
  H      -5.735947     -7.407339      4.042497
  H      -5.040821     -6.177365      1.329092
  H      -4.582692     -7.801133      1.926303
  H      -2.284803     -3.927592      0.490290
  H      -3.926647     -4.566264      0.318138
  H      -1.621731     -5.514493      2.082280
  H      -2.515852     -6.467708      0.862458
  C      -3.886047     -1.708298      0.369244
  C      -3.557320     -2.046895      1.827116
  C      -2.227104     -1.378478      2.301547
  C      -0.979907     -2.015125      1.759049
  C      -0.364537     -3.069616      2.454743
  C       0.747599     -3.721827      1.930201
  C       1.286972     -3.336689      0.694419
  C       2.481576     -4.031812      0.133361
  Cl      4.043016     -3.257902      0.701023
  C       0.692760     -2.269501      0.007021
  C      -0.420097     -1.617451      0.533383
  C      -7.890550     -5.703181      5.232855
  C      -7.119918     -4.767742      4.298006
  C      -7.971872     -4.363462      3.056481
  C      -9.035993     -3.350695      3.368925
  C     -10.372332     -3.716184      3.578647
  C     -11.339023     -2.759389      3.881492
  C     -10.995355     -1.405493      3.983195
  C     -12.028615     -0.377563      4.297512
  Cl    -12.217222     -0.137503      6.104765
  C      -9.658686     -1.034651      3.780650
  C      -8.696242     -1.992803      3.479458
  C      -0.564160     -4.474575      6.437756
  C      -2.063998     -4.261919      6.200162
  C      -2.898858     -4.600823      7.477453
  C      -3.140831     -6.064655      7.689109
  C      -2.255732     -6.863946      8.426116
  C      -2.455355     -8.237431      8.544004
  C      -3.560801     -8.850652      7.940349
  C      -3.756410    -10.325388      8.023956
  Cl     -3.035271    -11.166643      6.557989
  C      -4.475401     -8.050191      7.237738
  C      -4.266488     -6.679162      7.113286
  H      -4.817159     -2.202919      0.060289
  H      -4.025364     -0.623788      0.262621
  H      -3.090154     -2.012255     -0.323404
  H      -4.344392     -1.588693      2.446983
  H      -2.267086     -0.315470      2.017651
  H      -2.212831     -1.437569      3.399613
  H      -0.783950     -3.387392      3.411085
  H       1.211937     -4.538765      2.487132
  H       2.517310     -3.978052     -0.959637
  H       2.548775     -5.075359      0.458107
  H       1.111241     -1.948258     -0.948729
  H      -0.870156     -0.790467     -0.018630
  H      -8.806282     -5.209323      5.586118
  H      -8.183453     -6.635332      4.728315
  H      -7.282334     -5.960289      6.111011
  H      -6.910643     -3.839418      4.849548
  H      -7.268905     -3.937194      2.325250
  H      -8.426581     -5.259898      2.607497
  H     -10.660275     -4.765609      3.489768
  H     -12.376423     -3.063168      4.034956
  H     -11.762852      0.609449      3.904979
  H     -13.023760     -0.665353      3.942817
  H      -9.376915      0.017469      3.855997
  H      -7.659975     -1.689398      3.314396
  H      -0.223888     -3.805792      7.239847
  H       0.016290     -4.239710      5.534846
  H      -0.329633     -5.504634      6.738122
  H      -2.213755     -3.181802      6.049784
  H      -3.861757     -4.079247      7.390550
  H      -2.362312     -4.172693      8.337517
  H      -1.392693     -6.401106      8.908789
  H      -1.745693     -8.844495      9.109590
  H      -4.813743    -10.609527      8.018137
  H      -3.252485    -10.769607      8.888238
  H      -5.353196     -8.512455      6.781240
  H      -4.978644     -6.067849      6.557368
  N      -4.572078     -2.935982      4.948796
  N      -4.863691     -2.055998      5.782545
  H      -4.863701     -1.109278      5.375413
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.295470347963
  N      -3.552924     -3.455046      2.108349
  C      -3.082001     -4.351700      1.045440
  C      -2.574933     -5.662729      1.637459
  N      -3.479339     -6.122064      2.716441
  C      -4.731188     -6.727098      2.194504
  C      -5.837920     -6.602557      3.232508
  N      -5.811215     -5.266179      3.837756
  Mo     -4.082754     -4.278470      3.848905
  N      -2.572715     -4.897163      4.988794
  C      -1.902637     -6.149399      4.619343
  C      -2.795504     -6.985651      3.711850
  H      -1.682375     -6.762370      5.509365
  H      -0.928255     -5.952067      4.128239
  H      -3.574985     -7.461657      4.323271
  H      -2.220074     -7.781359      3.204705
  H      -6.800318     -6.801108      2.729950
  H      -5.730498     -7.390709      4.004549
  H      -5.011178     -6.152428      1.300312
  H      -4.560987     -7.778248      1.897580
  H      -2.242655     -3.905290      0.486631
  H      -3.882883     -4.545181      0.304569
  H      -1.592104     -5.486587      2.094171
  H      -2.465771     -6.441309      0.860124
  C      -3.857572     -1.679350      0.364411
  C      -3.516861     -2.018808      1.818922
  C      -2.176648     -1.367213      2.284141
  C      -0.941555     -2.028421      1.744261
  C      -0.333824     -3.077403      2.454163
  C       0.763663     -3.757644      1.930727
  C       1.292234     -3.407937      0.680656
  C       2.467294     -4.134496      0.118780
  Cl      4.051661     -3.374030      0.643920
  C       0.705009     -2.346285     -0.021919
  C      -0.391960     -1.666033      0.504817
  C      -7.872429     -5.698662      5.214168
  C      -7.108798     -4.752785      4.284211
  C      -7.968268     -4.335820      3.053313
  C      -9.046629     -3.345835      3.390594
  C     -10.382791     -3.731239      3.571325
  C     -11.364215     -2.793017      3.890436
  C     -11.035571     -1.439333      4.040155
  C     -12.084315     -0.430914      4.367914
  Cl    -12.303932     -0.240600      6.179133
  C      -9.699003     -1.049603      3.870857
  C      -8.721809     -1.988688      3.551658
  C      -0.592374     -4.441445      6.468069
  C      -2.089874     -4.237571      6.212163
  C      -2.943622     -4.585072      7.471690
  C      -3.169503     -6.051815      7.680924
  C      -2.283975     -6.842199      8.429192
  C      -2.473012     -8.219022      8.546510
  C      -3.562945     -8.843338      7.925877
  C      -3.752194    -10.317664      8.018679
  Cl     -3.007341    -11.173145      6.571350
  C      -4.468764     -8.054017      7.203640
  C      -4.274637     -6.681048      7.084231
  H      -4.801542     -2.160088      0.067780
  H      -3.980289     -0.591863      0.255738
  H      -3.074691     -1.998711     -0.338407
  H      -4.293602     -1.555182      2.447870
  H      -2.200050     -0.303758      1.994626
  H      -2.161348     -1.417901      3.383630
  H      -0.747281     -3.369527      3.422369
  H       1.222799     -4.570789      2.500171
  H       2.486989     -4.107299     -0.976410
  H       2.522474     -5.172068      0.466828
  H       1.117162     -2.050895     -0.990387
  H      -0.836558     -0.841918     -0.058550
  H      -8.793393     -5.213770      5.570296
  H      -8.159425     -6.631332      4.704026
  H      -7.262875     -5.956254      6.092303
  H      -6.896308     -3.830268      4.843436
  H      -7.273316     -3.882648      2.329326
  H      -8.410583     -5.228705      2.582296
  H     -10.659301     -4.781208      3.443980
  H     -12.401992     -3.111718      4.019376
  H     -11.823588      0.569904      4.005961
  H     -13.071703     -0.718673      3.990010
  H      -9.428390      0.003395      3.985265
  H      -7.684803     -1.669722      3.414161
  H      -0.268626     -3.776002      7.281293
  H      -0.000072     -4.193740      5.574688
  H      -0.352045     -5.473007      6.763910
  H      -2.245373     -3.158057      6.061992
  H      -3.911352     -4.075053      7.361317
  H      -2.433857     -4.146181      8.344504
  H      -1.435396     -6.368604      8.929632
  H      -1.768537     -8.819311      9.128265
  H      -4.808637    -10.607663      8.001937
  H      -3.257379    -10.751386      8.894495
  H      -5.334634     -8.526324      6.731189
  H      -4.984648     -6.078025      6.514896
  N      -4.580708     -2.919146      4.926380
  N      -4.882383     -2.056783      5.774521
  H      -4.946113     -1.107900      5.366588
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.296121834655
  N      -3.515037     -3.444582      2.085999
  C      -3.049753     -4.348394      1.028789
  C      -2.550009     -5.658926      1.627262
  N      -3.465492     -6.117865      2.694946
  C      -4.718185     -6.711015      2.168002
  C      -5.830097     -6.578821      3.199531
  N      -5.798618     -5.244547      3.806552
  Mo     -4.073675     -4.252433      3.825718
  N      -2.585656     -4.892058      4.983301
  C      -1.912407     -6.141043      4.615733
  C      -2.801011     -6.976238      3.704633
  H      -1.695401     -6.753883      5.506723
  H      -0.935571     -5.942930      4.129676
  H      -3.592525     -7.438860      4.310483
  H      -2.226345     -7.783404      3.214055
  H      -6.791798     -6.768125      2.691625
  H      -5.735428     -7.369854      3.970534
  H      -4.989723     -6.136638      1.270991
  H      -4.556405     -7.764018      1.871829
  H      -2.209840     -3.908739      0.465699
  H      -3.851865     -4.542132      0.289062
  H      -1.571567     -5.483053      2.093004
  H      -2.431211     -6.436396      0.849590
  C      -3.840830     -1.682326      0.335492
  C      -3.481122     -2.009234      1.787949
  C      -2.138357     -1.351184      2.238418
  C      -0.901766     -2.020653      1.713788
  C      -0.281805     -3.035501      2.460343
  C       0.812289     -3.734611      1.955082
  C       1.324936     -3.437070      0.685393
  C       2.491211     -4.188352      0.138510
  Cl      4.083224     -3.407846      0.607553
  C       0.728425     -2.404968     -0.052864
  C      -0.364536     -1.705638      0.456350
  C      -7.851024     -5.690406      5.193036
  C      -7.093383     -4.733867      4.269177
  C      -7.962083     -4.300697      3.052312
  C      -9.052825     -3.334279      3.417643
  C     -10.388706     -3.736530      3.560029
  C     -11.382412     -2.819490      3.902068
  C     -11.066760     -1.471085      4.114309
  C     -12.129355     -0.484688      4.463675
  Cl    -12.377914     -0.364931      6.277218
  C      -9.730649     -1.065616      3.985199
  C      -8.741162     -1.983405      3.642744
  C      -0.618816     -4.437665      6.484001
  C      -2.111871     -4.231914      6.210529
  C      -2.988725     -4.578864      7.452511
  C      -3.204878     -6.046197      7.667380
  C      -2.321364     -6.825505      8.429973
  C      -2.504037     -8.202548      8.555695
  C      -3.582981     -8.838397      7.927479
  C      -3.768731    -10.311854      8.040407
  Cl     -3.012515    -11.192525      6.614392
  C      -4.483779     -8.060889      7.187523
  C      -4.296926     -6.687750      7.061325
  H      -4.793485     -2.158264      0.059634
  H      -3.955280     -0.595142      0.215220
  H      -3.072337     -2.017409     -0.375795
  H      -4.251538     -1.545165      2.423459
  H      -2.159502     -0.291791      1.933275
  H      -2.123002     -1.381600      3.338646
  H      -0.686992     -3.289984      3.442383
  H       1.278213     -4.523207      2.552663
  H       2.495165     -4.208965     -0.956982
  H       2.549849     -5.209908      0.530524
  H       1.130193     -2.148822     -1.036737
  H      -0.816320     -0.905071     -0.134304
  H      -8.775825     -5.214845      5.551675
  H      -8.132216     -6.621055      4.676314
  H      -7.241224     -5.950671      6.070057
  H      -6.874128     -3.818627      4.837359
  H      -7.276945     -3.820628      2.336066
  H      -8.393719     -5.186589      2.558774
  H     -10.654690     -4.782254      3.384742
  H     -12.419518     -3.150583      4.001126
  H     -11.872819      0.531325      4.143640
  H     -13.108212     -0.766438      4.060050
  H      -9.469317     -0.016983      4.149668
  H      -7.704196     -1.651850      3.540295
  H      -0.306630     -3.778639      7.306911
  H      -0.015363     -4.181404      5.600593
  H      -0.379774     -5.470848      6.774641
  H      -2.264367     -3.152341      6.058426
  H      -3.957602     -4.078037      7.313052
  H      -2.510023     -4.127422      8.336987
  H      -1.483520     -6.342750      8.939360
  H      -1.804163     -8.794205      9.151524
  H      -4.824126    -10.605416      8.022750
  H      -3.277549    -10.729738      8.925900
  H      -5.341027     -8.541484      6.707714
  H      -5.002978     -6.091951      6.479616
  N      -4.575049     -2.889255      4.893056
  N      -4.883847     -2.039196      5.754196
  H      -5.000441     -1.097351      5.340225
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.296465024686
  N      -3.489080     -3.418739      2.069783
  C      -3.019416     -4.325253      1.018946
  C      -2.521349     -5.633192      1.624451
  N      -3.445024     -6.096687      2.680577
  C      -4.695258     -6.684238      2.148652
  C      -5.814270     -6.550058      3.173636
  N      -5.784682     -5.218192      3.783305
  Mo     -4.066351     -4.217609      3.807162
  N      -2.598009     -4.866395      4.983432
  C      -1.913932     -6.108329      4.617654
  C      -2.792826     -6.947581      3.701456
  H      -1.697011     -6.721217      5.508554
  H      -0.935965     -5.902994      4.137255
  H      -3.591476     -7.403388      4.302297
  H      -2.213939     -7.760684      3.225485
  H      -6.773075     -6.734780      2.658427
  H      -5.728631     -7.343386      3.943225
  H      -4.961251     -6.110673      1.249612
  H      -4.537541     -7.737985      1.852676
  H      -2.178849     -3.886894      0.455933
  H      -3.818573     -4.523243      0.277152
  H      -1.549088     -5.451495      2.100697
  H      -2.387541     -6.408628      0.847030
  C      -3.823428     -1.660384      0.315846
  C      -3.453195     -1.984793      1.766033
  C      -2.101999     -1.339877      2.205898
  C      -0.878123     -2.038699      1.690123
  C      -0.287969     -3.062864      2.447566
  C       0.792153     -3.792282      1.955386
  C       1.319432     -3.516856      0.686575
  C       2.471868     -4.299073      0.153426
  Cl      4.077346     -3.547476      0.621516
  C       0.750593     -2.478221     -0.064596
  C      -0.328730     -1.749213      0.431153
  C      -7.837289     -5.684387      5.164231
  C      -7.080168     -4.714424      4.254155
  C      -7.950376     -4.263859      3.046125
  C      -9.054999     -3.321230      3.432514
  C     -10.390283     -3.737468      3.530682
  C     -11.396267     -2.843036      3.895171
  C     -11.093917     -1.503823      4.174148
  C     -12.169819     -0.541645      4.549274
  Cl    -12.445376     -0.502618      6.362027
  C      -9.758746     -1.084812      4.088632
  C      -8.757037     -1.980047      3.723799
  C      -0.654119     -4.406413      6.512404
  C      -2.143425     -4.207601      6.219021
  C      -3.040655     -4.566691      7.442309
  C      -3.234938     -6.037228      7.657056
  C      -2.351551     -6.799482      8.437055
  C      -2.513590     -8.178771      8.563283
  C      -3.571167     -8.834766      7.918870
  C      -3.734694    -10.310670      8.037894
  Cl     -2.946702    -11.189604      6.628865
  C      -4.471893     -8.074721      7.160602
  C      -4.304910     -6.698938      7.033528
  H      -4.787128     -2.121779      0.055512
  H      -3.919919     -0.572577      0.188252
  H      -3.070137     -2.014829     -0.401752
  H      -4.214240     -1.515716      2.408479
  H      -2.104808     -0.282832      1.892865
  H      -2.087371     -1.360751      3.306107
  H      -0.708181     -3.301627      3.426871
  H       1.234920     -4.586684      2.561994
  H       2.480568     -4.332057     -0.941520
  H       2.506153     -5.316901      0.557209
  H       1.164289     -2.240229     -1.047643
  H      -0.757559     -0.943217     -0.168411
  H      -8.766332     -5.217913      5.522625
  H      -8.111384     -6.610168      4.636004
  H      -7.231784     -5.951890      6.041605
  H      -6.860188     -3.807540      4.835091
  H      -7.270404     -3.757320      2.343229
  H      -8.368508     -5.142019      2.528447
  H     -10.645149     -4.775905      3.305296
  H     -12.432155     -3.184563      3.961356
  H     -11.917587      0.489021      4.277073
  H     -13.139939     -0.813877      4.119436
  H      -9.507344     -0.043769      4.305610
  H      -7.720994     -1.637942      3.657683
  H      -0.359343     -3.755112      7.347462
  H      -0.040345     -4.134711      5.641252
  H      -0.410683     -5.440565      6.793929
  H      -2.299610     -3.128363      6.069626
  H      -4.014386     -4.084695      7.274777
  H      -2.596711     -4.102513      8.338076
  H      -1.530656     -6.302189      8.958994
  H      -1.813957     -8.757186      9.171542
  H      -4.784735    -10.621257      8.009539
  H      -3.247659    -10.714313      8.931989
  H      -5.311715     -8.570232      6.666133
  H      -5.008031     -6.115382      6.436670
  N      -4.578658     -2.849650      4.866311
  N      -4.900756     -2.012211      5.737638
  H      -5.071610     -1.079929      5.321754
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.296697777723
  N      -3.478841     -3.426262      2.044405
  C      -3.018647     -4.343976      0.998548
  C      -2.525288     -5.650534      1.611265
  N      -3.448807     -6.106932      2.669415
  C      -4.705266     -6.686255      2.146386
  C      -5.822064     -6.538390      3.173156
  N      -5.782037     -5.204400      3.776967
  Mo     -4.061460     -4.209741      3.786162
  N      -2.606316     -4.866696      4.972313
  C      -1.920170     -6.108092      4.608489
  C      -2.800504     -6.951448      3.697174
  H      -1.699430     -6.719205      5.499597
  H      -0.943975     -5.901989      4.125168
  H      -3.601185     -7.397555      4.302502
  H      -2.224684     -7.772413      3.231010
  H      -6.782203     -6.717533      2.658183
  H      -5.742615     -7.329096      3.946000
  H      -4.970383     -6.116125      1.244911
  H      -4.559749     -7.743102      1.854915
  H      -2.180595     -3.915108      0.425014
  H      -3.823691     -4.545079      0.263991
  H      -1.552635     -5.468551      2.086149
  H      -2.391707     -6.429044      0.836801
  C      -3.832015     -1.695993      0.266910
  C      -3.455433     -1.995586      1.720452
  C      -2.109995     -1.329786      2.150496
  C      -0.875787     -2.030048      1.660431
  C      -0.281986     -3.027695      2.450289
  C       0.809922     -3.758724      1.986901
  C       1.344602     -3.512346      0.714842
  C       2.508126     -4.298537      0.211542
  Cl      4.103209     -3.519647      0.669072
  C       0.772822     -2.499084     -0.068583
  C      -0.317577     -1.767463      0.398747
  C      -7.840101     -5.661279      5.155539
  C      -7.073194     -4.692173      4.253109
  C      -7.938878     -4.224113      3.049203
  C      -9.048380     -3.291056      3.446376
  C     -10.386593     -3.705071      3.503472
  C     -11.396405     -2.820417      3.881275
  C     -11.094750     -1.493576      4.215078
  C     -12.174174     -0.542681      4.608792
  Cl    -12.474828     -0.567382      6.417584
  C      -9.756738     -1.076834      4.170077
  C      -8.751387     -1.962082      3.791149
  C      -0.680846     -4.410626      6.524952
  C      -2.166644     -4.211668      6.216130
  C      -3.079463     -4.577583      7.425364
  C      -3.253553     -6.049918      7.646173
  C      -2.374389     -6.791851      8.450589
  C      -2.516567     -8.172601      8.583621
  C      -3.549822     -8.851149      7.922322
  C      -3.690511    -10.328878      8.049711
  Cl     -2.861866    -11.203962      6.662302
  C      -4.445683     -8.111943      7.137586
  C      -4.298541     -6.734135      7.003878
  H      -4.796566     -2.162875      0.019970
  H      -3.929491     -0.610796      0.120242
  H      -3.082231     -2.063522     -0.447732
  H      -4.219112     -1.525096      2.358443
  H      -2.119421     -0.280040      1.814742
  H      -2.101671     -1.326038      3.250919
  H      -0.708678     -3.244529      3.431884
  H       1.255455     -4.532100      2.618036
  H       2.524860     -4.362217     -0.881896
  H       2.547995     -5.304186      0.644142
  H       1.192355     -2.283718     -1.054220
  H      -0.749623     -0.982593     -0.225984
  H      -8.766110     -5.189104      5.513850
  H      -8.120933     -6.581390      4.621108
  H      -7.239965     -5.939687      6.033063
  H      -6.844423     -3.792149      4.841117
  H      -7.257428     -3.704257      2.357296
  H      -8.351766     -5.094789      2.515009
  H     -10.640079     -4.733740      3.236313
  H     -12.434376     -3.159830      3.916290
  H     -11.916352      0.496352      4.376879
  H     -13.138489     -0.797809      4.156108
  H      -9.506040     -0.045631      4.429931
  H      -7.713385     -1.621573      3.756497
  H      -0.397436     -3.768364      7.370875
  H      -0.058373     -4.126748      5.663842
  H      -0.437485     -5.447230      6.796693
  H      -2.322043     -3.132124      6.069839
  H      -4.057562     -4.114497      7.232277
  H      -2.663651     -4.098705      8.326651
  H      -1.572023     -6.277939      8.984884
  H      -1.819820     -8.735079      9.209720
  H      -4.734471    -10.657264      8.004402
  H      -3.213382    -10.716800      8.955963
  H      -5.265252     -8.624927      6.627437
  H      -4.995568     -6.166182      6.385268
  N      -4.570955     -2.838644      4.842668
  N      -4.896285     -2.013090      5.724705
  H      -5.131684     -1.092675      5.313953
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.296874370341
  N      -3.470285     -3.417164      2.022876
  C      -3.011706     -4.338829      0.979033
  C      -2.522421     -5.645668      1.594031
  N      -3.446756     -6.099165      2.652072
  C      -4.706633     -6.671621      2.131738
  C      -5.821246     -6.519555      3.160626
  N      -5.775822     -5.185933      3.764678
  Mo     -4.052927     -4.197329      3.764728
  N      -2.608273     -4.860831      4.957862
  C      -1.921525     -6.102115      4.593435
  C      -2.801199     -6.944681      3.680189
  H      -1.700244     -6.715001      5.482935
  H      -0.945707     -5.894543      4.110282
  H      -3.603242     -7.388358      4.285359
  H      -2.226359     -7.767001      3.215556
  H      -6.781639     -6.695637      2.645129
  H      -5.743138     -7.310161      3.933607
  H      -4.971288     -6.099497      1.231397
  H      -4.568526     -7.729210      1.839296
  H      -2.172323     -3.914159      0.404457
  H      -3.817501     -4.539575      0.245244
  H      -1.549784     -5.464829      2.069678
  H      -2.388897     -6.424615      0.820105
  C      -3.821505     -1.696770      0.233122
  C      -3.449822     -1.988307      1.689411
  C      -2.105112     -1.317777      2.117143
  C      -0.870528     -2.030369      1.645267
  C      -0.288046     -3.021977      2.451554
  C       0.801276     -3.765658      2.002702
  C       1.345392     -3.537719      0.731217
  C       2.505403     -4.339445      0.244424
  Cl      4.104072     -3.568119      0.701226
  C       0.786368     -2.529752     -0.067632
  C      -0.302151     -1.785793      0.384434
  C      -7.839823     -5.647262      5.130200
  C      -7.064416     -4.670995      4.243345
  C      -7.923232     -4.180443      3.043635
  C      -9.041882     -3.263692      3.453370
  C     -10.379812     -3.681279      3.467077
  C     -11.398742     -2.814427      3.860926
  C     -11.106352     -1.502336      4.254941
  C     -12.194922     -0.571208      4.670331
  Cl    -12.520388     -0.668762      6.472107
  C      -9.768680     -1.081470      4.251516
  C      -8.754287     -1.948895      3.856209
  C      -0.700653     -4.417188      6.534642
  C      -2.182743     -4.213532      6.210587
  C      -3.109531     -4.583445      7.407676
  C      -3.266451     -6.056160      7.638977
  C      -2.396429     -6.775214      8.473176
  C      -2.522535     -8.155684      8.621388
  C      -3.530436     -8.857557      7.945618
  C      -3.653719    -10.335531      8.090032
  Cl     -2.781138    -11.215774      6.733590
  C      -4.417823     -8.141257      7.130067
  C      -4.287054     -6.763116      6.981335
  H      -4.786609     -2.162631     -0.013522
  H      -3.915532     -0.612402      0.079623
  H      -3.070705     -2.070779     -0.476902
  H      -4.215800     -1.514794      2.322484
  H      -2.110453     -0.274201      1.763768
  H      -2.102599     -1.296895      3.217324
  H      -0.721079     -3.223789      3.433523
  H       1.238289     -4.534780      2.644725
  H       2.527622     -4.417048     -0.847953
  H       2.533827     -5.339748      0.690009
  H       1.212470     -2.329683     -1.053524
  H      -0.727700     -1.008374     -0.253901
  H      -8.762014     -5.172110      5.493913
  H      -8.127836     -6.557114      4.582396
  H      -7.243030     -5.943565      6.004253
  H      -6.831766     -3.781135      4.845294
  H      -7.239345     -3.642034      2.368484
  H      -8.326861     -5.042122      2.488266
  H     -10.625212     -4.698701      3.153775
  H     -12.436410     -3.156236      3.861783
  H     -11.937739      0.476992      4.483603
  H     -13.151632     -0.811694      4.194257
  H      -9.525839     -0.061394      4.558027
  H      -7.716764     -1.605456      3.854537
  H      -0.425480     -3.783560      7.389677
  H      -0.069086     -4.125671      5.682921
  H      -0.461841     -5.456653      6.798729
  H      -2.334251     -3.133120      6.068253
  H      -4.091005     -4.137623      7.192882
  H      -2.715262     -4.089907      8.310250
  H      -1.613620     -6.243428      9.018701
  H      -1.833113     -8.699710      9.271311
  H      -4.691844    -10.678578      8.024905
  H      -3.193004    -10.704245      9.012551
  H      -5.218300     -8.672465      6.608791
  H      -4.977732     -6.212760      6.339565
  N      -4.564089     -2.826791      4.822003
  N      -4.894414     -2.012100      5.711846
  H      -5.192243     -1.106312      5.310528
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.296991470085
  N      -3.462581     -3.406651      2.001701
  C      -3.004071     -4.331956      0.959716
  C      -2.521120     -5.640109      1.576100
  N      -3.446807     -6.087390      2.635717
  C      -4.711892     -6.650579      2.118087
  C      -5.820482     -6.495428      3.152551
  N      -5.766688     -5.162545      3.758490
  Mo     -4.038284     -4.184901      3.745446
  N      -2.600970     -4.858580      4.940358
  C      -1.920735     -6.103601      4.574772
  C      -2.804549     -6.940058      3.659828
  H      -1.701696     -6.719178      5.462691
  H      -0.944581     -5.899668      4.090820
  H      -3.608119     -7.381714      4.264653
  H      -2.233889     -7.762652      3.190912
  H      -6.782858     -6.667959      2.639630
  H      -5.740841     -7.286804      3.924607
  H      -4.977133     -6.073363      1.221127
  H      -4.582139     -7.708302      1.822142
  H      -2.160672     -3.911646      0.387818
  H      -3.808839     -4.529836      0.224126
  H      -1.547310     -5.463565      2.051362
  H      -2.391957     -6.420407      0.802811
  C      -3.809111     -1.695827      0.198365
  C      -3.444331     -1.980209      1.658073
  C      -2.100535     -1.304187      2.084147
  C      -0.866203     -2.028701      1.629727
  C      -0.295900     -3.017130      2.448848
  C       0.790781     -3.771540      2.012093
  C       1.344782     -3.557941      0.742465
  C       2.501140     -4.373696      0.270426
  Cl      4.103509     -3.612861      0.731397
  C       0.799173     -2.552575     -0.068154
  C      -0.287256     -1.797844      0.371316
  C      -7.835699     -5.624841      5.112175
  C      -7.051345     -4.642818      4.239594
  C      -7.902353     -4.129508      3.043986
  C      -9.034485     -3.234232      3.463888
  C     -10.369519     -3.658969      3.427561
  C     -11.403423     -2.815169      3.832124
  C     -11.128899     -1.519744      4.288143
  C     -12.232769     -0.613375      4.717928
  Cl    -12.591991     -0.784226      6.507734
  C      -9.794140     -1.091325      4.333803
  C      -8.764833     -1.935593      3.927303
  C      -0.707248     -4.439925      6.539266
  C      -2.184731     -4.222682      6.201528
  C      -3.124554     -4.592058      7.387880
  C      -3.272273     -6.063870      7.631094
  C      -2.416527     -6.762434      8.496238
  C      -2.534762     -8.141150      8.664272
  C      -3.519825     -8.862386      7.976148
  C      -3.636175    -10.338773      8.142970
  Cl     -2.720483    -11.234264      6.825860
  C      -4.392393     -8.166778      7.126982
  C      -4.270874     -6.789854      6.959611
  H      -4.771900     -2.164405     -0.052577
  H      -3.904796     -0.612211      0.041088
  H      -3.053305     -2.070100     -0.506118
  H      -4.213958     -1.503536      2.284390
  H      -2.102378     -0.267770      1.710926
  H      -2.103038     -1.264475      3.183729
  H      -0.734597     -3.207218      3.430581
  H       1.219538     -4.538610      2.662194
  H       2.529784     -4.460873     -0.821107
  H       2.517109     -5.370345      0.724810
  H       1.232971     -2.363068     -1.052802
  H      -0.704442     -1.023946     -0.276844
  H      -8.750532     -5.143753      5.486454
  H      -8.136787     -6.522455      4.551464
  H      -7.238990     -5.942028      5.979204
  H      -6.814164     -3.763710      4.855783
  H      -7.215773     -3.570774      2.388238
  H      -8.293112     -4.982706      2.466579
  H     -10.600097     -4.663984      3.066387
  H     -12.438703     -3.162034      3.792252
  H     -11.980182      0.443204      4.577763
  H     -13.177994     -0.841928      4.213885
  H      -9.566148     -0.083430      4.688406
  H      -7.729889     -1.586347      3.964348
  H      -0.435099     -3.815496      7.402008
  H      -0.065523     -4.146617      5.695775
  H      -0.480079     -5.483423      6.797501
  H      -2.326491     -3.140280      6.064454
  H      -4.107067     -4.157091      7.156334
  H      -2.743605     -4.086819      8.289401
  H      -1.651251     -6.215221      9.051447
  H      -1.857643     -8.668094      9.340794
  H      -4.669862    -10.690230      8.055510
  H      -3.198844    -10.687717      9.084368
  H      -5.175760     -8.713751      6.596115
  H      -4.952581     -6.255884      6.294285
  N      -4.547951     -2.815845      4.806685
  N      -4.879928     -2.011416      5.704247
  H      -5.226614     -1.117240      5.316872
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297023671813
  N      -3.467001     -3.403703      1.999278
  C      -3.006493     -4.327389      0.956624
  C      -2.524787     -5.636518      1.571428
  N      -3.450651     -6.082534      2.631840
  C      -4.716992     -6.643477      2.113628
  C      -5.822794     -6.490719      3.150939
  N      -5.766825     -5.159134      3.760126
  Mo     -4.036479     -4.184285      3.744190
  N      -2.597020     -4.862671      4.934771
  C      -1.921246     -6.109355      4.566906
  C      -2.808311     -6.941037      3.651177
  H      -1.703666     -6.726397      5.454098
  H      -0.944854     -5.907883      4.082299
  H      -3.611604     -7.384292      4.255017
  H      -2.239685     -7.761719      3.176484
  H      -6.786551     -6.661992      2.640311
  H      -5.741244     -7.283921      3.920921
  H      -4.983211     -6.062774      1.219222
  H      -4.587625     -7.700251      1.814177
  H      -2.160964     -3.906028      0.388523
  H      -3.809361     -4.522864      0.218421
  H      -1.550241     -5.462320      2.046081
  H      -2.398465     -6.416817      0.797679
  C      -3.810388     -1.691818      0.195829
  C      -3.448646     -1.977521      1.656237
  C      -2.105806     -1.300652      2.084603
  C      -0.871156     -2.026626      1.634038
  C      -0.304416     -3.016354      2.453911
  C       0.782128     -3.771910      2.019114
  C       1.339613     -3.558514      0.751010
  C       2.495581     -4.376174      0.281538
  Cl      4.098328     -3.619488      0.748258
  C       0.797739     -2.551620     -0.060054
  C      -0.288609     -1.795640      0.377494
  C      -7.835633     -5.618745      5.114793
  C      -7.050455     -4.637951      4.241090
  C      -7.900404     -4.124037      3.045227
  C      -9.034576     -3.230855      3.463470
  C     -10.368922     -3.657324      3.420932
  C     -11.405810     -2.815621      3.822240
  C     -11.135088     -1.520431      4.281026
  C     -12.241950     -0.615582      4.706137
  Cl    -12.608389     -0.786871      6.494509
  C      -9.801090     -1.090443      4.333075
  C      -8.768785     -1.932695      3.930150
  C      -0.697476     -4.450189      6.528479
  C      -2.175658     -4.229663      6.195423
  C      -3.111544     -4.598141      7.384920
  C      -3.260391     -6.069437      7.630566
  C      -2.402940     -6.766981      8.494616
  C      -2.523762     -8.144783      8.668621
  C      -3.512778     -8.866160      7.986776
  C      -3.634318    -10.341185      8.162094
  Cl     -2.721085    -11.248890      6.851676
  C      -4.386049     -8.171692      7.137366
  C      -4.262489     -6.795688      6.964720
  H      -4.770099     -2.163972     -0.060127
  H      -3.910969     -0.608164      0.041632
  H      -3.050309     -2.059977     -0.507336
  H      -4.220144     -1.501440      2.280736
  H      -2.106688     -0.265568      1.707550
  H      -2.110368     -1.257231      3.183997
  H      -0.745120     -3.206640      3.434699
  H       1.208620     -4.539958      2.669612
  H       2.527286     -4.462092     -0.810031
  H       2.508035     -5.373449      0.734700
  H       1.234592     -2.361341     -1.043243
  H      -0.702200     -1.019685     -0.270518
  H      -8.747569     -5.135028      5.492778
  H      -8.141579     -6.515045      4.554652
  H      -7.236570     -5.938103      5.979385
  H      -6.812352     -3.759357      4.857821
  H      -7.213122     -3.564906      2.390558
  H      -8.289617     -4.977760      2.467492
  H     -10.596489     -4.662401      3.057848
  H     -12.440393     -3.164034      3.777085
  H     -11.990288      0.441372      4.566992
  H     -13.184771     -0.845332      4.198138
  H      -9.576153     -0.082561      4.689845
  H      -7.734469     -1.582032      3.972636
  H      -0.420692     -3.825648      7.389675
  H      -0.057651     -4.159647      5.682559
  H      -0.472640     -5.493962      6.787596
  H      -2.315410     -3.146632      6.060249
  H      -4.094428     -4.160872      7.159298
  H      -2.723914     -4.093577      8.284098
  H      -1.634761     -6.219173      9.045280
  H      -1.846105     -8.670437      9.345644
  H      -4.669278    -10.689370      8.076459
  H      -3.198856    -10.685991      9.105909
  H      -5.172452     -8.719099      6.611368
  H      -4.946847     -6.262739      6.301332
  N      -4.543738     -2.816218      4.807787
  N      -4.873922     -2.012458      5.706247
  H      -5.218419     -1.116714      5.320656
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297055351208
  N      -3.468577     -3.402381      1.991733
  C      -3.004415     -4.326247      0.950778
  C      -2.524332     -5.635099      1.567184
  N      -3.451327     -6.078113      2.628453
  C      -4.719174     -6.636942      2.109696
  C      -5.822376     -6.485206      3.149533
  N      -5.763622     -5.154335      3.760742
  Mo     -4.031873     -4.181125      3.740155
  N      -2.592183     -4.865650      4.928716
  C      -1.920276     -6.114254      4.560956
  C      -2.810014     -6.941803      3.644623
  H      -1.705538     -6.731322      5.448832
  H      -0.942854     -5.916268      4.076841
  H      -3.613837     -7.385824      4.247112
  H      -2.243298     -7.761360      3.165587
  H      -6.787979     -6.655261      2.642018
  H      -5.739601     -7.279663      3.918193
  H      -4.986182     -6.053662      1.217194
  H      -4.590208     -7.692992      1.807491
  H      -2.156209     -3.904371      0.386860
  H      -3.804120     -4.520690      0.208977
  H      -1.549608     -5.462000      2.041788
  H      -2.399840     -6.416952      0.794648
  C      -3.813587     -1.695279      0.184087
  C      -3.452509     -1.977203      1.645582
  C      -2.111682     -1.295715      2.073381
  C      -0.875141     -2.023284      1.631232
  C      -0.312353     -3.010107      2.457066
  C       0.776166     -3.767236      2.029990
  C       1.339359     -3.558994      0.763482
  C       2.497125     -4.378848      0.302447
  Cl      4.098223     -3.622043      0.775029
  C       0.801243     -2.554854     -0.053553
  C      -0.286925     -1.797048      0.376516
  C      -7.828844     -5.610632      5.122361
  C      -7.045323     -4.631542      4.244682
  C      -7.897473     -4.117722      3.050959
  C      -9.034206     -3.228527      3.470274
  C     -10.367850     -3.656791      3.419285
  C     -11.408169     -2.818522      3.819256
  C     -11.141818     -1.524814      4.284901
  C     -12.252118     -0.622807      4.706943
  Cl    -12.626249     -0.798212      6.493478
  C      -9.808671     -1.093528      4.346060
  C      -8.772927     -1.932368      3.944758
  C      -0.689493     -4.457226      6.520289
  C      -2.167665     -4.234123      6.188973
  C      -3.103268     -4.601456      7.378644
  C      -3.255440     -6.072246      7.625381
  C      -2.399105     -6.770348      8.490197
  C      -2.523861     -8.147470      8.668043
  C      -3.515342     -8.867516      7.988503
  C      -3.643617    -10.341092      8.170642
  Cl     -2.727034    -11.261728      6.871716
  C      -4.386051     -8.172754      7.136813
  C      -4.259015     -6.797550      6.960950
  H      -4.768938     -2.174709     -0.074720
  H      -3.922810     -0.612295      0.030314
  H      -3.048854     -2.056670     -0.517764
  H      -4.226026     -1.501440      2.267838
  H      -2.112487     -0.263453      1.688262
  H      -2.119224     -1.243241      3.172348
  H      -0.757281     -3.197619      3.436476
  H       1.200087     -4.532729      2.685329
  H       2.534334     -4.468078     -0.788731
  H       2.506637     -5.374864      0.758525
  H       1.242932     -2.367421     -1.035227
  H      -0.696109     -1.021745     -0.275178
  H      -8.737033     -5.124486      5.506353
  H      -8.140987     -6.506208      4.564358
  H      -7.224816     -5.931214      5.983039
  H      -6.804557     -3.753312      4.860947
  H      -7.211789     -3.556843      2.395989
  H      -8.285109     -4.971956      2.472751
  H     -10.592016     -4.660976      3.051395
  H     -12.441903     -3.168770      3.767455
  H     -12.001916      0.434944      4.570948
  H     -13.192326     -0.853100      4.194286
  H      -9.586997     -0.086880      4.708617
  H      -7.739345     -1.580332      3.995408
  H      -0.409976     -3.831358      7.379712
  H      -0.049975     -4.170324      5.672813
  H      -0.466923     -5.500862      6.782217
  H      -2.305563     -3.150597      6.054849
  H      -4.085220     -4.160562      7.155832
  H      -2.712437     -4.098425      8.277647
  H      -1.629172     -6.223044      9.039027
  H      -1.847634     -8.673238      9.346496
  H      -4.679635    -10.685401      8.081799
  H      -3.214692    -10.682274      9.118836
  H      -5.173363     -8.719763      6.611523
  H      -4.942596     -6.264483      6.296835
  N      -4.537236     -2.813196      4.804930
  N      -4.867148     -2.011759      5.705755
  H      -5.211983     -1.115212      5.321317
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297075534709
  N      -3.470033     -3.403752      1.986124
  C      -3.002534     -4.328033      0.947295
  C      -2.524290     -5.636427      1.566155
  N      -3.453110     -6.077137      2.626989
  C      -4.721232     -6.634548      2.106312
  C      -5.824527     -6.482681      3.145872
  N      -5.764219     -5.152432      3.758124
  Mo     -4.031760     -4.179883      3.736980
  N      -2.593931     -4.869271      4.926583
  C      -1.923517     -6.118738      4.560045
  C      -2.813647     -6.943913      3.642099
  H      -1.711974     -6.735447      5.448966
  H      -0.944661     -5.922964      4.077969
  H      -3.618507     -7.388396      4.242744
  H      -2.247619     -7.762864      3.161244
  H      -6.790892     -6.651321      2.639352
  H      -5.742847     -7.277838      3.913996
  H      -4.987204     -6.049979      1.214369
  H      -4.592110     -7.690141      1.802794
  H      -2.152209     -3.906021      0.386566
  H      -3.799339     -4.522194      0.202379
  H      -1.550101     -5.463586      2.041855
  H      -2.399873     -6.419774      0.795154
  C      -3.815953     -1.700399      0.175630
  C      -3.455384     -1.979138      1.637907
  C      -2.116202     -1.294115      2.065140
  C      -0.877475     -2.021310      1.628722
  C      -0.315886     -3.004759      2.459314
  C       0.774960     -3.761895      2.038213
  C       1.341802     -3.557175      0.772668
  C       2.502048     -4.376879      0.317752
  Cl      4.100662     -3.617245      0.794335
  C       0.804794     -2.556232     -0.049127
  C      -0.285606     -1.798342      0.375064
  C      -7.826996     -5.607653      5.123710
  C      -7.044751     -4.628853      4.244309
  C      -7.898910     -4.114810      3.052588
  C      -9.035539     -3.226323      3.473595
  C     -10.369470     -3.653522      3.419170
  C     -11.409955     -2.815667      3.819651
  C     -11.143659     -1.523283      4.289191
  C     -12.254114     -0.621434      4.710965
  Cl    -12.630261     -0.798362      6.496986
  C      -9.810311     -1.093403      4.354243
  C      -8.774385     -1.931826      3.952518
  C      -0.688504     -4.458836      6.514757
  C      -2.167213     -4.236734      6.185737
  C      -3.101511     -4.603945      7.376326
  C      -3.253267     -6.074595      7.623890
  C      -2.395925     -6.771937      8.488539
  C      -2.520345     -8.148942      8.667629
  C      -3.512354     -8.869631      7.989342
  C      -3.641078    -10.342782      8.173936
  Cl     -2.718635    -11.267470      6.882164
  C      -4.383390     -8.175797      7.137307
  C      -4.256639     -6.800721      6.960349
  H      -4.767852     -2.185654     -0.084878
  H      -3.931858     -0.618121      0.021578
  H      -3.047788     -2.056959     -0.525029
  H      -4.230143     -1.503518      2.258705
  H      -2.117510     -0.263531      1.675428
  H      -2.125917     -1.235841      3.163790
  H      -0.763347     -3.190167      3.437935
  H       1.197974     -4.524397      2.697609
  H       2.543324     -4.468585     -0.773071
  H       2.511178     -5.371863      0.776058
  H       1.249179     -2.371308     -1.030062
  H      -0.693194     -1.025044     -0.280009
  H      -8.733550     -5.121067      5.510947
  H      -8.141706     -6.502721      4.566314
  H      -7.220387     -5.928970      5.982239
  H      -6.802161     -3.751077      4.860461
  H      -7.214550     -3.553678      2.396372
  H      -8.287267     -4.968708      2.474346
  H     -10.593746     -4.656675      3.048581
  H     -12.443690     -3.165490      3.765350
  H     -12.003661      0.436413      4.576210
  H     -13.193860     -0.850932      4.197112
  H      -9.588342     -0.088054      4.720200
  H      -7.740730     -1.580588      4.007031
  H      -0.407502     -3.830382      7.371812
  H      -0.050498     -4.174491      5.665302
  H      -0.465195     -5.501598      6.779701
  H      -2.305814     -3.153317      6.051430
  H      -4.083482     -4.162308      7.155124
  H      -2.710256     -4.101242      8.275499
  H      -1.625786     -6.223888      9.036310
  H      -1.843402     -8.674070      9.345822
  H      -4.676677    -10.687391      8.081609
  H      -3.216195    -10.681655      9.124797
  H      -5.170325     -8.723568      6.612244
  H      -4.940111     -6.268386      6.295631
  N      -4.536037     -2.811383      4.801654
  N      -4.866977     -2.011414      5.703865
  H      -5.203704     -1.112018      5.318580
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297098749827
  N      -3.469320     -3.406779      1.976424
  C      -2.997835     -4.332545      0.940992
  C      -2.520310     -5.639083      1.564458
  N      -3.450700     -6.077294      2.625097
  C      -4.718494     -6.634760      2.102843
  C      -5.822718     -6.481999      3.141175
  N      -5.761768     -5.151754      3.752948
  Mo     -4.029717     -4.178358      3.730472
  N      -2.595534     -4.870510      4.924112
  C      -1.924123     -6.120131      4.560522
  C      -2.812516     -6.945123      3.640541
  H      -1.715857     -6.735705      5.451037
  H      -0.943599     -5.925365      4.081576
  H      -3.618230     -7.390373      4.239422
  H      -2.245875     -7.763399      3.159430
  H      -6.789370     -6.650088      2.634981
  H      -5.742340     -7.276932      3.909757
  H      -4.983369     -6.050323      1.210503
  H      -4.588627     -7.690213      1.799444
  H      -2.146179     -3.910702      0.382101
  H      -3.791854     -4.528638      0.193638
  H      -1.547066     -5.464426      2.041457
  H      -2.394403     -6.424883      0.796256
  C      -3.817671     -1.710271      0.160676
  C      -3.457835     -1.983020      1.624260
  C      -2.121106     -1.292306      2.049939
  C      -0.879182     -2.018937      1.621703
  C      -0.318447     -2.996487      2.459869
  C       0.775732     -3.753593      2.047341
  C       1.347096     -3.554528      0.782855
  C       2.511172     -4.373644      0.336840
  Cl      4.105871     -3.608306      0.817441
  C       0.810930     -2.559292     -0.046487
  C      -0.282837     -1.801509      0.369101
  C      -7.820379     -5.609170      5.123613
  C      -7.041036     -4.628789      4.243331
  C      -7.898981     -4.113626      3.055203
  C      -9.034876     -3.226334      3.480967
  C     -10.369339     -3.651453      3.423127
  C     -11.409043     -2.814595      3.827720
  C     -11.141538     -1.525268      4.305033
  C     -12.251213     -0.624641      4.731298
  Cl    -12.626052     -0.808309      6.516936
  C      -9.807672     -1.097652      4.373730
  C      -8.772505     -1.935024      3.967800
  C      -0.691291     -4.456535      6.512521
  C      -2.169856     -4.235623      6.182706
  C      -3.105359     -4.601828      7.372690
  C      -3.259113     -6.072238      7.620439
  C      -2.403243     -6.770444      8.486131
  C      -2.529267     -8.147266      8.664990
  C      -3.521621     -8.866955      7.985751
  C      -3.651716    -10.339954      8.170126
  Cl     -2.720219    -11.265908      6.885884
  C      -4.391099     -8.172310      7.132874
  C      -4.262561     -6.797319      6.956039
  H      -4.765630     -2.202695     -0.100656
  H      -3.940971     -0.629186      0.004037
  H      -3.045645     -2.062972     -0.537744
  H      -4.234283     -1.507431      2.242922
  H      -2.123709     -0.264177      1.653805
  H      -2.133659     -1.226187      3.148145
  H      -0.768829     -3.177602      3.437923
  H       1.197895     -4.511158      2.712906
  H       2.557687     -4.469961     -0.753362
  H       2.520624     -5.366627      0.799428
  H       1.258421     -2.379029     -1.026860
  H      -0.689659     -1.032910     -0.291954
  H      -8.725834     -5.123721      5.514752
  H      -8.136567     -6.503337      4.565606
  H      -7.210788     -5.931784      5.979550
  H      -6.796580     -3.752008      4.860038
  H      -7.217273     -3.551055      2.397342
  H      -8.288730     -4.966436      2.476286
  H     -10.594779     -4.652127      3.046674
  H     -12.443059     -3.163098      3.770827
  H     -12.000556      0.433647      4.600488
  H     -13.191472     -0.851734      4.217340
  H      -9.584352     -0.094931      4.745955
  H      -7.738578     -1.585214      4.025789
  H      -0.410623     -3.825214      7.367589
  H      -0.053251     -4.174816      5.662258
  H      -0.467497     -5.498373      6.780879
  H      -2.309172     -3.152558      6.047043
  H      -4.086479     -4.158843      7.150327
  H      -2.715722     -4.099745      8.272952
  H      -1.633003     -6.223102      9.034425
  H      -1.853142     -8.673216      9.343316
  H      -4.686699    -10.684379      8.070754
  H      -3.233522    -10.678365      9.124121
  H      -5.177970     -8.719271      6.606912
  H      -4.944150     -6.264196      6.290015
  N      -4.534699     -2.808910      4.793970
  N      -4.869000     -2.011385      5.697670
  H      -5.195832     -1.108381      5.311985
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297126557485
  N      -3.471733     -3.411537      1.967007
  C      -2.995256     -4.338962      0.935751
  C      -2.518349     -5.642944      1.565155
  N      -3.451272     -6.078925      2.624604
  C      -4.717681     -6.637224      2.099264
  C      -5.824896     -6.483121      3.134091
  N      -5.764206     -5.152853      3.745159
  Mo     -4.033018     -4.178160      3.723713
  N      -2.604700     -4.871696      4.924404
  C      -1.930253     -6.120743      4.564709
  C      -2.814790     -6.946759      3.641451
  H      -1.725988     -6.735278      5.456911
  H      -0.947584     -5.925781      4.090474
  H      -3.621601     -7.393311      4.237955
  H      -2.246279     -7.764063      3.161162
  H      -6.790694     -6.650322      2.625874
  H      -5.747622     -7.277712      3.903429
  H      -4.979975     -6.053611      1.205638
  H      -4.586395     -7.692718      1.796944
  H      -2.142338     -3.917471      0.378506
  H      -3.786089     -4.538189      0.185830
  H      -1.546836     -5.465285      2.044703
  H      -2.389080     -6.431603      0.800505
  C      -3.820125     -1.721006      0.146513
  C      -3.462519     -1.988367      1.611620
  C      -2.128187     -1.292744      2.036848
  C      -0.883014     -2.018505      1.616565
  C      -0.322869     -2.990221      2.462020
  C       0.774612     -3.747048      2.057707
  C       1.350368     -3.552987      0.794428
  C       2.518486     -4.370865      0.356847
  Cl      4.108907     -3.599652      0.842251
  C       0.814876     -2.563400     -0.042116
  C      -0.282375     -1.806157      0.365130
  C      -7.821482     -5.613345      5.117175
  C      -7.042827     -4.630734      4.238842
  C      -7.902819     -4.112701      3.053689
  C      -9.035072     -3.222798      3.484260
  C     -10.371467     -3.641231      3.423853
  C     -11.407221     -2.801791      3.833237
  C     -11.133762     -1.516586      4.318222
  C     -12.239339     -0.613681      4.750187
  Cl    -12.611324     -0.802680      6.535860
  C      -9.797903     -1.095655      4.389412
  C      -8.766664     -1.935508      3.978565
  C      -0.703086     -4.448708      6.513735
  C      -2.182164     -4.233556      6.182767
  C      -3.117525     -4.602679      7.371953
  C      -3.264672     -6.073728      7.619912
  C      -2.407468     -6.767677      8.488017
  C      -2.526455     -8.145167      8.665474
  C      -3.512912     -8.869983      7.982677
  C      -3.634137    -10.344016      8.164197
  Cl     -2.681630    -11.260982      6.888954
  C      -4.383836     -8.179708      7.127967
  C      -4.262121     -6.803858      6.952327
  H      -4.764286     -2.219880     -0.116308
  H      -3.949648     -0.641108     -0.013072
  H      -3.043912     -2.070715     -0.548777
  H      -4.240767     -1.512662      2.227851
  H      -2.131826     -0.266648      1.635546
  H      -2.143882     -1.220141      3.134668
  H      -0.775862     -3.166970      3.439640
  H       1.195792     -4.499891      2.729176
  H       2.570399     -4.470928     -0.732756
  H       2.528514     -5.362162      0.823002
  H       1.265332     -2.387591     -1.021920
  H      -0.688978     -1.042702     -0.301989
  H      -8.727090     -5.129394      5.509760
  H      -8.137321     -6.506044      4.556647
  H      -7.211881     -5.938194      5.972209
  H      -6.797057     -3.755574      4.857125
  H      -7.222285     -3.550538      2.394159
  H      -8.296365     -4.963306      2.474126
  H     -10.601850     -4.638472      3.041397
  H     -12.442788     -3.145264      3.774329
  H     -11.985285      0.444231      4.622927
  H     -13.181402     -0.835554      4.237289
  H      -9.569484     -0.096365      4.767632
  H      -7.731278     -1.590574      4.038952
  H      -0.425038     -3.814122      7.367249
  H      -0.065732     -4.166998      5.662977
  H      -0.475419     -5.489088      6.784618
  H      -2.325826     -3.151327      6.045972
  H      -4.100164     -4.164375      7.146889
  H      -2.733328     -4.098536      8.273339
  H      -1.641899     -6.216387      9.038861
  H      -1.849102     -8.668005      9.344946
  H      -4.665402    -10.695789      8.052896
  H      -3.223902    -10.680725      9.122238
  H      -5.166309     -8.730497      6.599510
  H      -4.943578     -6.274060      6.283631
  N      -4.540463     -2.807533      4.784949
  N      -4.880688     -2.012736      5.689384
  H      -5.186719     -1.102389      5.303676
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297164838830
  N      -3.471361     -3.418127      1.953419
  C      -2.989107     -4.347645      0.927279
  C      -2.510765     -5.647478      1.564220
  N      -3.445791     -6.081856      2.622526
  C      -4.709786     -6.642997      2.094448
  C      -5.820558     -6.487904      3.125197
  N      -5.761481     -5.157384      3.734971
  Mo     -4.032842     -4.179219      3.713069
  N      -2.611531     -4.870454      4.923227
  C      -1.931757     -6.118175      4.568660
  C      -2.810044     -6.947478      3.641738
  H      -1.730918     -6.731285      5.462628
  H      -0.947093     -5.921242      4.099720
  H      -3.617407     -7.396181      4.235924
  H      -2.237939     -7.763256      3.163467
  H      -6.784766     -6.655059      2.613818
  H      -5.745951     -7.281725      3.895640
  H      -4.969850     -6.061521      1.198806
  H      -4.576096     -7.698795      1.794572
  H      -2.136059     -3.926384      0.370126
  H      -3.777156     -4.552615      0.175917
  H      -1.541595     -5.464337      2.046623
  H      -2.375997     -6.439622      0.804195
  C      -3.819976     -1.734579      0.127332
  C      -3.465545     -1.995661      1.594328
  C      -2.134406     -1.293694      2.019560
  C      -0.885181     -2.017117      1.607207
  C      -0.324394     -2.982312      2.459903
  C       0.777666     -3.736867      2.063859
  C       1.357786     -3.546479      0.802048
  C       2.531550     -4.360869      0.373075
  Cl      4.115946     -3.581237      0.864601
  C       0.821666     -2.563402     -0.041704
  C      -0.280384     -1.808675      0.357115
  C      -7.815200     -5.626851      5.109304
  C      -7.039522     -4.638949      4.234643
  C      -7.903794     -4.116854      3.054346
  C      -9.031856     -3.225247      3.493223
  C     -10.370150     -3.636740      3.431417
  C     -11.401213     -2.795683      3.849258
  C     -11.120875     -1.516024      4.344637
  C     -12.221620     -0.612212      4.786924
  Cl    -12.586364     -0.810734      6.572993
  C      -9.782903     -1.101866      4.416931
  C      -8.756368     -1.943145      3.997377
  C      -0.715647     -4.439437      6.516571
  C      -2.194346     -4.228083      6.181425
  C      -3.132161     -4.596364      7.369232
  C      -3.280026     -6.067329      7.617745
  C      -2.424370     -6.761464      8.487427
  C      -2.543451     -8.138857      8.663707
  C      -3.528815     -8.863638      7.978884
  C      -3.648064    -10.338297      8.156822
  Cl     -2.677678    -11.248653      6.890273
  C      -4.399174     -8.173035      7.123959
  C      -4.277119     -6.796933      6.949159
  H      -4.760305     -2.239868     -0.136894
  H      -3.955026     -0.656080     -0.036556
  H      -3.039265     -2.082494     -0.563755
  H      -4.246369     -1.520384      2.207514
  H      -2.140353     -0.269573      1.613477
  H      -2.153347     -1.215442      3.117005
  H      -0.779782     -3.155101      3.437089
  H       1.198721     -4.484484      2.741122
  H       2.589615     -4.463922     -0.715904
  H       2.543577     -5.350669      0.842310
  H       1.275184     -2.391098     -1.020663
  H      -0.687970     -1.051264     -0.316219
  H      -8.721839     -5.146662      5.504035
  H      -8.129004     -6.517457      4.544389
  H      -7.205297     -5.954727      5.962984
  H      -6.793150     -3.766268      4.855935
  H      -7.225958     -3.553661      2.392863
  H      -8.301746     -4.964660      2.473783
  H     -10.606166     -4.629412      3.040711
  H     -12.438479     -3.133637      3.789047
  H     -11.964774      0.445650      4.665034
  H     -13.166562     -0.828159      4.276866
  H      -9.548758     -0.107004      4.803069
  H      -7.719464     -1.603228      4.058771
  H      -0.440823     -3.801780      7.368815
  H      -0.077050     -4.158891      5.666370
  H      -0.486286     -5.478672      6.790333
  H      -2.340557     -3.146780      6.041550
  H      -4.114362     -4.159129      7.139960
  H      -2.751830     -4.091297      8.271530
  H      -1.659719     -6.210393      9.039681
  H      -1.866835     -8.662188      9.343479
  H      -4.676926    -10.692479      8.032175
  H      -3.248280    -10.676175      9.118828
  H      -5.181821     -8.723153      6.595172
  H      -4.957344     -6.266541      6.279703
  N      -4.544799     -2.807453      4.770810
  N      -4.894328     -2.016324      5.675261
  H      -5.171832     -1.096118      5.291632
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297222442169
  N      -3.475426     -3.423079      1.939860
  C      -2.987711     -4.354850      0.918966
  C      -2.507541     -5.649952      1.563967
  N      -3.445423     -6.083365      2.620307
  C      -4.706154     -6.648178      2.088814
  C      -5.821780     -6.491905      3.114032
  N      -5.764677     -5.161271      3.723020
  Mo     -4.039149     -4.179253      3.701340
  N      -2.626327     -4.865322      4.922999
  C      -1.939868     -6.111259      4.573710
  C      -2.810539     -6.945180      3.643057
  H      -1.741889     -6.723371      5.469011
  H      -0.953412     -5.910969      4.110220
  H      -3.618428     -7.396204      4.235001
  H      -2.233730     -7.759424      3.168102
  H      -6.783125     -6.658176      2.596789
  H      -5.751343     -7.285292      3.885304
  H      -4.963122     -6.069734      1.190346
  H      -4.569892     -7.704667      1.792669
  H      -2.134830     -3.934414      0.361022
  H      -3.773495     -4.566468      0.166947
  H      -1.541392     -5.460368      2.050242
  H      -2.365435     -6.445584      0.808918
  C      -3.816674     -1.742947      0.110238
  C      -3.468692     -2.000844      1.579340
  C      -2.139419     -1.297074      2.007971
  C      -0.888048     -2.021298      1.603647
  C      -0.329340     -2.981835      2.463138
  C       0.775236     -3.736791      2.074919
  C       1.360288     -3.550866      0.814862
  C       2.537579     -4.364646      0.394283
  Cl      4.117864     -3.581327      0.893122
  C       0.826310     -2.572577     -0.035673
  C      -0.278599     -1.817779      0.355147
  C      -7.818965     -5.640793      5.094847
  C      -7.042816     -4.646917      4.227914
  C      -7.908699     -4.117608      3.051614
  C      -9.031047     -3.222292      3.498565
  C     -10.371970     -3.623815      3.433891
  C     -11.396861     -2.779200      3.859916
  C     -11.107142     -1.506325      4.366805
  C     -12.201432     -0.599553      4.819126
  Cl    -12.560379     -0.807589      6.605245
  C      -9.766218     -1.101862      4.441491
  C      -8.745889     -1.946426      4.013585
  C      -0.737565     -4.422230      6.521732
  C      -2.216585     -4.219655      6.181972
  C      -3.155196     -4.593243      7.367603
  C      -3.291789     -6.065330      7.616542
  C      -2.433976     -6.752398      8.489830
  C      -2.541524     -8.130753      8.664288
  C      -3.517002     -8.863952      7.974100
  C      -3.621701    -10.340370      8.146751
  Cl     -2.617397    -11.232694      6.893583
  C      -4.390268     -8.180459      7.116684
  C      -4.279785     -6.803017      6.943575
  H      -4.755424     -2.249687     -0.156882
  H      -3.951206     -0.665069     -0.057659
  H      -3.032258     -2.092891     -0.575589
  H      -4.251900     -1.524939      2.188900
  H      -2.144364     -0.274132      1.599059
  H      -2.162694     -1.215909      3.105205
  H      -0.787863     -3.149623      3.439774
  H       1.193913     -4.480873      2.757493
  H       2.601835     -4.469966     -0.694114
  H       2.548606     -5.353335      0.865897
  H       1.283729     -2.404265     -1.013493
  H      -0.685039     -1.065008     -0.324056
  H      -8.727938     -5.164015      5.488414
  H      -8.129168     -6.528353      4.523209
  H      -7.213007     -5.973280      5.949515
  H      -6.796683     -3.778000      4.854281
  H      -7.231443     -3.553986      2.389900
  H      -8.312054     -4.961373      2.468968
  H     -10.615450     -4.611005      3.033967
  H     -12.436630     -3.108918      3.797137
  H     -11.939471      0.457740      4.703188
  H     -13.149330     -0.807520      4.311278
  H      -9.524625     -0.112242      4.836375
  H      -7.706721     -1.614040      4.076924
  H      -0.468976     -3.783273      7.374971
  H      -0.098299     -4.137456      5.673378
  H      -0.502781     -5.460399      6.794824
  H      -2.369415     -3.139584      6.040650
  H      -4.140213     -4.165361      7.132608
  H      -2.782776     -4.083636      8.270415
  H      -1.676847     -6.195023      9.046109
  H      -1.863374     -8.648846      9.346569
  H      -4.643802    -10.706173      8.001891
  H      -3.235313    -10.677176      9.114569
  H      -5.166675     -8.736605      6.585034
  H      -4.961397     -6.278026      6.271406
  N      -4.557567     -2.806019      4.753928
  N      -4.920434     -2.019076      5.656839
  H      -5.155706     -1.084908      5.278906
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297314558052
  N      -3.476615     -3.427459      1.927448
  C      -2.984851     -4.361707      0.911431
  C      -2.502250     -5.651853      1.564150
  N      -3.443182     -6.084938      2.618201
  C      -4.699851     -6.654744      2.083658
  C      -5.820367     -6.497707      3.103401
  N      -5.765478     -5.167163      3.712346
  Mo     -4.043912     -4.180289      3.689420
  N      -2.638957     -4.856375      4.922783
  C      -1.946507     -6.101323      4.579160
  C      -2.809159     -6.940960      3.645775
  H      -1.750326     -6.712320      5.475580
  H      -0.958800     -5.897579      4.120027
  H      -3.617470     -7.393938      4.235831
  H      -2.226867     -7.754055      3.175665
  H      -6.778089     -6.662705      2.578870
  H      -5.754003     -7.291035      3.874965
  H      -4.954006     -6.080512      1.181748
  H      -4.560749     -7.712358      1.792798
  H      -2.132673     -3.942773      0.351462
  H      -3.769596     -4.580429      0.160207
  H      -1.539485     -5.455397      2.054624
  H      -2.351865     -6.450726      0.814071
  C      -3.803340     -1.745553      0.097716
  C      -3.463918     -2.004851      1.568626
  C      -2.135097     -1.303975      2.004162
  C      -0.883188     -2.027723      1.600719
  C      -0.325201     -2.989335      2.459583
  C       0.781090     -3.742109      2.072116
  C       1.368424     -3.552833      0.813799
  C       2.548244     -4.363687      0.394238
  Cl      4.125513     -3.580528      0.902753
  C       0.834955     -2.574006     -0.036288
  C      -0.271832     -1.821459      0.353789
  C      -7.819115     -5.660333      5.082593
  C      -7.043825     -4.659068      4.224152
  C      -7.912630     -4.122493      3.052364
  C      -9.030680     -3.225707      3.507936
  C     -10.373085     -3.621264      3.443592
  C     -11.393542     -2.775095      3.877520
  C     -11.097095     -1.507170      4.392294
  C     -12.186718     -0.599280      4.853872
  Cl    -12.536984     -0.813572      6.640964
  C      -9.754242     -1.108481      4.466354
  C      -8.738418     -1.954258      4.030476
  C      -0.757264     -4.404892      6.527839
  C      -2.236060     -4.208362      6.182318
  C      -3.176518     -4.583951      7.366242
  C      -3.308700     -6.056501      7.615729
  C      -2.449716     -6.741163      8.489668
  C      -2.552488     -8.119870      8.662757
  C      -3.524072     -8.856125      7.970432
  C      -3.621909    -10.333726      8.137787
  Cl     -2.588350    -11.212515      6.898398
  C      -4.399613     -8.174906      7.113609
  C      -4.294151     -6.796733      6.941940
  H      -4.743564     -2.247512     -0.173229
  H      -3.930302     -0.667223     -0.072738
  H      -3.017249     -2.101537     -0.583024
  H      -4.249179     -1.527758      2.174584
  H      -2.138513     -0.279479      1.599270
  H      -2.161089     -1.228250      3.101770
  H      -0.785458     -3.158161      3.435277
  H       1.198685     -4.487132      2.754334
  H       2.616655     -4.464129     -0.694359
  H       2.558665     -5.354338      0.861762
  H       1.294632     -2.403248     -1.012623
  H      -0.677781     -1.068332     -0.325320
  H      -8.731151     -5.187735      5.474284
  H      -8.124573     -6.545090      4.504100
  H      -7.217607     -5.996888      5.938831
  H      -6.799018     -3.794228      4.856463
  H      -7.236653     -3.557230      2.390880
  H      -8.320238     -4.963006      2.468060
  H     -10.621751     -4.604570      3.037249
  H     -12.435072     -3.099285      3.814614
  H     -11.922547      0.457817      4.741012
  H     -13.137601     -0.803096      4.349955
  H      -9.507659     -0.122525      4.867312
  H      -7.697721     -1.626735      4.093294
  H      -0.494510     -3.766659      7.383388
  H      -0.116003     -4.115515      5.682419
  H      -0.519501     -5.442921      6.798613
  H      -2.393108     -3.129222      6.038789
  H      -4.162739     -4.161186      7.126905
  H      -2.807137     -4.071415      8.268420
  H      -1.695232     -6.181678      9.047443
  H      -1.873586     -8.636400      9.345535
  H      -4.638681    -10.705509      7.972268
  H      -3.251124    -10.672317      9.111054
  H      -5.174669     -8.732812      6.581801
  H      -4.977451     -6.273398      6.270263
  N      -4.569782     -2.804886      4.734553
  N      -4.950456     -2.021367      5.632580
  H      -5.126492     -1.070176      5.265627
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297456504363
  N      -3.477538     -3.424698      1.911940
  C      -2.985302     -4.362415      0.899833
  C      -2.502380     -5.648935      1.558706
  N      -3.447141     -6.081033      2.610219
  C      -4.700205     -6.655166      2.073705
  C      -5.824413     -6.496880      3.089348
  N      -5.769685     -5.166970      3.699855
  Mo     -4.051725     -4.175610      3.672533
  N      -2.652776     -4.838487      4.915635
  C      -1.957851     -6.084683      4.577296
  C      -2.815140     -6.929943      3.644250
  H      -1.761853     -6.694049      5.474770
  H      -0.969785     -5.879526      4.119455
  H      -3.624452     -7.382414      4.233459
  H      -2.228450     -7.743876      3.180839
  H      -6.778700     -6.658871      2.557492
  H      -5.762290     -7.291037      3.860160
  H      -4.952002     -6.085718      1.168182
  H      -4.559682     -7.714422      1.789130
  H      -2.133099     -3.946891      0.337513
  H      -3.770485     -4.585886      0.150330
  H      -1.542638     -5.447845      2.053384
  H      -2.345009     -6.450413      0.812697
  C      -3.772944     -1.734867      0.085282
  C      -3.448158     -2.001379      1.558323
  C      -2.117089     -1.313873      2.007861
  C      -0.868713     -2.044265      1.605827
  C      -0.319448     -3.012627      2.462585
  C       0.784956     -3.768677      2.076408
  C       1.378532     -3.576565      0.821661
  C       2.556838     -4.390957      0.404324
  Cl      4.134786     -3.619383      0.928193
  C       0.853226     -2.591993     -0.026747
  C      -0.251683     -1.835945      0.362233
  C      -7.821981     -5.674583      5.070418
  C      -7.047334     -4.665587      4.221061
  C      -7.919469     -4.118700      3.055456
  C      -9.037361     -3.227120      3.521622
  C     -10.379267     -3.623145      3.454365
  C     -11.400187     -2.781921      3.897298
  C     -11.103838     -1.519191      4.424220
  C     -12.193802     -0.616336      4.895150
  Cl    -12.538642     -0.843670      6.681790
  C      -9.761054     -1.120270      4.501465
  C      -8.744840     -1.960741      4.056707
  C      -0.775961     -4.381482      6.526291
  C      -2.254639     -4.190688      6.175850
  C      -3.196405     -4.569758      7.357917
  C      -3.320421     -6.042851      7.609019
  C      -2.458972     -6.721997      8.484607
  C      -2.553338     -8.101240      8.657984
  C      -3.518138     -8.843743      7.963281
  C      -3.607057    -10.322278      8.127935
  Cl     -2.537291    -11.189116      6.910389
  C      -4.396518     -8.168046      7.105028
  C      -4.300120     -6.789122      6.933675
  H      -4.719375     -2.221366     -0.192112
  H      -3.880145     -0.654544     -0.086062
  H      -2.987997     -2.104187     -0.589669
  H      -4.234810     -1.519683      2.158887
  H      -2.111069     -0.286247      1.610972
  H      -2.148877     -1.248651      3.105974
  H      -0.785627     -3.182570      3.435406
  H       1.195953     -4.518801      2.757125
  H       2.631452     -4.484558     -0.684491
  H       2.558885     -5.384635      0.865559
  H       1.318715     -2.418660     -0.999909
  H      -0.650148     -1.077110     -0.314983
  H      -8.736046     -5.204898      5.461187
  H      -8.124837     -6.555884      4.485305
  H      -7.224891     -6.016229      5.927719
  H      -6.803138     -3.806310      4.861119
  H      -7.245029     -3.547281      2.397966
  H      -8.327705     -4.955511      2.466296
  H     -10.627391     -4.602780      3.038730
  H     -12.441885     -3.105273      3.831795
  H     -11.931811      0.442025      4.789054
  H     -13.145578     -0.818701      4.392303
  H      -9.515332     -0.138167      4.912475
  H      -7.704000     -1.634235      4.122972
  H      -0.519311     -3.747547      7.386834
  H      -0.132791     -4.083584      5.685142
  H      -0.535032     -5.420320      6.790792
  H      -2.415552     -3.112045      6.031739
  H      -4.184790     -4.154142      7.115074
  H      -2.828994     -4.052733      8.258286
  H      -1.709052     -6.157808      9.043883
  H      -1.873160     -8.613566      9.342755
  H      -4.616611    -10.702003      7.938064
  H      -3.256068    -10.660373      9.108707
  H      -5.167208     -8.730738      6.571777
  H      -4.985953     -6.270321      6.261157
  N      -4.584787     -2.795946      4.706594
  N      -4.988945     -2.014961      5.595658
  H      -5.093278     -1.046775      5.246792
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297652730015
  N      -3.474854     -3.420974      1.902430
  C      -2.986478     -4.362531      0.891887
  C      -2.508285     -5.649493      1.552719
  N      -3.457452     -6.078858      2.602104
  C      -4.708205     -6.655611      2.064617
  C      -5.834123     -6.495694      3.078433
  N      -5.776946     -5.166941      3.691869
  Mo     -4.060440     -4.172805      3.658839
  N      -2.661261     -4.820891      4.905286
  C      -1.970874     -6.072244      4.571558
  C      -2.828844     -6.921198      3.643417
  H      -1.773821     -6.678505      5.470781
  H      -0.983376     -5.870752      4.110531
  H      -3.640006     -7.369381      4.233267
  H      -2.241041     -7.738844      3.187405
  H      -6.786612     -6.653519      2.542063
  H      -5.775504     -7.291400      3.847653
  H      -4.958231     -6.090238      1.156120
  H      -4.567630     -7.716542      1.785779
  H      -2.132148     -3.951904      0.329298
  H      -3.772883     -4.584693      0.143255
  H      -1.549805     -5.450056      2.050321
  H      -2.349583     -6.452231      0.808217
  C      -3.726835     -1.716067      0.083416
  C      -3.420115     -1.996549      1.557932
  C      -2.085582     -1.330430      2.027360
  C      -0.842147     -2.064302      1.616796
  C      -0.302249     -3.050345      2.458793
  C       0.800167     -3.805056      2.064650
  C       1.400073     -3.595160      0.815882
  C       2.576307     -4.408682      0.390935
  Cl      4.155492     -3.656326      0.938525
  C       0.882870     -2.594386     -0.018408
  C      -0.219678     -1.839157      0.378995
  C      -7.825139     -5.683955      5.068175
  C      -7.052723     -4.670329      4.222433
  C      -7.928996     -4.115856      3.062658
  C      -9.050307     -3.233425      3.536852
  C     -10.389745     -3.638050      3.470271
  C     -11.415465     -2.805676      3.919243
  C     -11.125848     -1.543629      4.451428
  C     -12.220564     -0.648927      4.927037
  Cl    -12.561154     -0.883904      6.713762
  C      -9.785358     -1.136802      4.528749
  C      -8.764335     -1.968206      4.078286
  C      -0.781878     -4.364704      6.515187
  C      -2.260538     -4.173981      6.163912
  C      -3.202221     -4.550357      7.347364
  C      -3.326980     -6.022794      7.601807
  C      -2.463569     -6.701307      8.475708
  C      -2.557889     -8.080413      8.651573
  C      -3.524114     -8.823259      7.959758
  C      -3.615307    -10.301445      8.126032
  Cl     -2.523920    -11.171476      6.929566
  C      -4.404111     -8.148131      7.102665
  C      -4.308440     -6.769449      6.929695
  H      -4.682219     -2.179274     -0.202844
  H      -3.806893     -0.632731     -0.084165
  H      -2.945848     -2.100874     -0.587495
  H      -4.207485     -1.508319      2.152532
  H      -2.068496     -0.295557      1.649790
  H      -2.122674     -1.287802      3.126352
  H      -0.775622     -3.234429      3.425652
  H       1.204957     -4.568601      2.734257
  H       2.656893     -4.482739     -0.699005
  H       2.569414     -5.410638      0.833944
  H       1.353953     -2.406632     -0.986283
  H      -0.609374     -1.064883     -0.285826
  H      -8.738739     -5.214660      5.460842
  H      -8.129579     -6.563496      4.481173
  H      -7.228596     -6.028152      5.924821
  H      -6.807901     -3.815159      4.867934
  H      -7.256224     -3.537589      2.409821
  H      -8.334760     -4.951035      2.469359
  H     -10.631906     -4.617762      3.051041
  H     -12.455480     -3.134803      3.854299
  H     -11.965340      0.411397      4.823869
  H     -13.171860     -0.855716      4.424983
  H      -9.546013     -0.155118      4.944827
  H      -7.724860     -1.637195      4.146113
  H      -0.526659     -3.735728      7.379789
  H      -0.137478     -4.061377      5.676803
  H      -0.541328     -5.404974      6.774317
  H      -2.420624     -3.095025      6.018529
  H      -4.190793     -4.134139      7.106512
  H      -2.828423     -4.031454      8.244239
  H      -1.711717     -6.136759      9.032159
  H      -1.876570     -8.592157      9.335736
  H      -4.621480    -10.681350      7.919189
  H      -3.281706    -10.638856      9.113162
  H      -5.175307     -8.711599      6.570744
  H      -4.996177     -6.251696      6.258356
  N      -4.597412     -2.785743      4.678361
  N      -5.026519     -2.002387      5.552473
  H      -5.055600     -1.022154      5.223837
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.297921389398
  N      -3.470321     -3.411034      1.886786
  C      -2.991340     -4.357846      0.875820
  C      -2.524822     -5.649915      1.534634
  N      -3.477603     -6.072478      2.584283
  C      -4.728393     -6.649701      2.048706
  C      -5.852692     -6.486966      3.064319
  N      -5.789354     -5.159728      3.680975
  Mo     -4.072053     -4.163583      3.637239
  N      -2.664871     -4.796427      4.879271
  C      -1.985430     -6.056150      4.549529
  C      -2.852166     -6.908103      3.633577
  H      -1.784029     -6.656157      5.451834
  H      -1.000476     -5.863234      4.078909
  H      -3.665233     -7.346991      4.227404
  H      -2.267860     -7.733117      3.185570
  H      -6.806668     -6.640000      2.529242
  H      -5.795874     -7.284413      3.831717
  H      -4.978289     -6.087401      1.138271
  H      -4.589539     -7.712117      1.774205
  H      -2.132016     -3.954344      0.315587
  H      -3.779429     -4.570941      0.126465
  H      -1.564399     -5.460300      2.031802
  H      -2.373748     -6.453178      0.789104
  C      -3.657691     -1.687835      0.076325
  C      -3.379340     -1.986309      1.553061
  C      -2.041194     -1.352593      2.051902
  C      -0.804690     -2.096457      1.638634
  C      -0.288764     -3.108037      2.464641
  C       0.810356     -3.866551      2.068886
  C       1.430220     -3.636251      0.833440
  C       2.603409     -4.453868      0.408311
  Cl      4.182719     -3.733868      0.997454
  C       0.934977     -2.612022      0.014331
  C      -0.163947     -1.852574      0.413699
  C      -7.826881     -5.682673      5.072233
  C      -7.060483     -4.665706      4.224496
  C      -7.944304     -4.103472      3.074207
  C      -9.074445     -3.239932      3.559922
  C     -10.408766     -3.661897      3.490232
  C     -11.445228     -2.848609      3.949359
  C     -11.171599     -1.588498      4.494894
  C     -12.277270     -0.712262      4.979174
  Cl    -12.616807     -0.970477      6.763282
  C      -9.836453     -1.165419      4.576207
  C      -8.804510     -1.977703      4.115947
  C      -0.776729     -4.344012      6.482493
  C      -2.255333     -4.149550      6.133971
  C      -3.196244     -4.518988      7.320678
  C      -3.324685     -5.989855      7.581439
  C      -2.459882     -6.667362      8.454700
  C      -2.556035     -8.045943      8.635907
  C      -3.525310     -8.788986      7.948851
  C      -3.622669    -10.265747      8.122484
  Cl     -2.516129    -11.150728      6.951089
  C      -4.405526     -8.114920      7.091061
  C      -4.308530     -6.737071      6.913748
  H      -4.623184     -2.119383     -0.224842
  H      -3.702210     -0.601243     -0.083999
  H      -2.881054     -2.091051     -0.588831
  H      -4.167499     -1.486601      2.137416
  H      -2.003105     -0.309830      1.697765
  H      -2.091730     -1.335448      3.150979
  H      -0.780514     -3.309542      3.418888
  H       1.198461     -4.649273      2.726270
  H       2.700223     -4.504091     -0.681713
  H       2.577214     -5.465517      0.828009
  H       1.421423     -2.408115     -0.942697
  H      -0.533222     -1.056585     -0.237058
  H      -8.735474     -5.212199      5.475145
  H      -8.140023     -6.560238      4.486840
  H      -7.223144     -6.029665      5.922623
  H      -6.811516     -3.814849      4.874437
  H      -7.275818     -3.512529      2.428691
  H      -8.342769     -4.936635      2.472978
  H     -10.637514     -4.640918      3.061796
  H     -12.480881     -3.190971      3.882425
  H     -12.034920      0.352131      4.887646
  H     -13.225716     -0.924827      4.474054
  H      -9.610798     -0.185345      5.003855
  H      -7.768672     -1.635960      4.189311
  H      -0.519389     -3.719235      7.349561
  H      -0.131958     -4.038623      5.645290
  H      -0.538555     -5.385559      6.738818
  H      -2.411404     -3.069826      5.986453
  H      -4.183959     -4.098578      7.083977
  H      -2.813878     -3.998513      8.213490
  H      -1.704772     -6.102419      9.006400
  H      -1.873513     -8.556475      9.319762
  H      -4.627035    -10.643822      7.903773
  H      -3.305083    -10.598385      9.116603
  H      -5.176659     -8.679824      6.560397
  H      -4.996505     -6.221028      6.241388
  N      -4.608753     -2.763729      4.636001
  N      -5.066592     -1.973279      5.488643
  H      -5.016280     -0.986723      5.182232
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.298208383105
  N      -3.460991     -3.409925      1.871194
  C      -2.990902     -4.362395      0.860063
  C      -2.543056     -5.662736      1.515926
  N      -3.499936     -6.073583      2.567312
  C      -4.752507     -6.647742      2.032544
  C      -5.874725     -6.480863      3.049908
  N      -5.803281     -5.155284      3.668972
  Mo     -4.081871     -4.159898      3.615587
  N      -2.664444     -4.783758      4.850251
  C      -1.999534     -6.053459      4.526312
  C      -2.879032     -6.905878      3.623601
  H      -1.795816     -6.645327      5.433374
  H      -1.016604     -5.873496      4.046026
  H      -3.694852     -7.332674      4.221965
  H      -2.302175     -7.739822      3.182029
  H      -6.832355     -6.629113      2.520103
  H      -5.820103     -7.279841      3.816056
  H      -5.000823     -6.085289      1.121664
  H      -4.616338     -7.710657      1.758696
  H      -2.123235     -3.966781      0.306870
  H      -3.777806     -4.561272      0.105809
  H      -1.578416     -5.489853      2.010246
  H      -2.407449     -6.466713      0.768408
  C      -3.589205     -1.674044      0.064565
  C      -3.340519     -1.985589      1.543767
  C      -2.003194     -1.376173      2.070004
  C      -0.768257     -2.121701      1.654841
  C      -0.271891     -3.156641      2.463167
  C       0.829394     -3.911763      2.066976
  C       1.470757     -3.655404      0.847490
  C       2.646829     -4.468708      0.422955
  Cl      4.219530     -3.772345      1.056569
  C       0.992827     -2.609728      0.045311
  C      -0.107944     -1.853482      0.445364
  C      -7.828982     -5.677488      5.076207
  C      -7.068015     -4.659035      4.224311
  C      -7.958412     -4.088155      3.084443
  C      -9.096811     -3.244127      3.582992
  C     -10.426662     -3.680297      3.505175
  C     -11.472700     -2.887627      3.977778
  C     -11.213954     -1.633734      4.545321
  C     -12.329489     -0.778380      5.043382
  Cl    -12.671438     -1.074231      6.821554
  C      -9.883862     -1.197222      4.634769
  C      -8.841944     -1.989058      4.161203
  C      -0.767695     -4.338960      6.447716
  C      -2.244382     -4.133035      6.099375
  C      -3.187880     -4.486679      7.289133
  C      -3.326266     -5.954419      7.561098
  C      -2.464133     -6.630789      8.438208
  C      -2.566809     -8.007858      8.628506
  C      -3.540500     -8.750237      7.946671
  C      -3.647654    -10.224570      8.132394
  Cl     -2.536663    -11.132261      6.983482
  C      -4.417036     -8.077312      7.084347
  C      -4.313398     -6.701255      6.898300
  H      -4.558442     -2.083332     -0.255058
  H      -3.610116     -0.585379     -0.087033
  H      -2.811017     -2.086026     -0.593301
  H      -4.131520     -1.475500      2.115608
  H      -1.949935     -0.326549      1.738215
  H      -2.067955     -1.380981      3.168532
  H      -0.781759     -3.380094      3.402791
  H       1.204101     -4.712238      2.710712
  H       2.762516     -4.493188     -0.666131
  H       2.607867     -5.490086      0.817362
  H       1.494396     -2.385932     -0.899447
  H      -0.461307     -1.038438     -0.190570
  H      -8.728743     -5.204608      5.495633
  H      -8.156119     -6.551090      4.492583
  H      -7.213435     -6.030381      5.915519
  H      -6.811542     -3.812768      4.877561
  H      -7.294321     -3.483591      2.447110
  H      -8.349537     -4.916936      2.472286
  H     -10.643250     -4.654960      3.060760
  H     -12.503969     -3.241820      3.905039
  H     -12.097940      0.289989      4.972981
  H     -13.274747     -0.990230      4.531980
  H      -9.670291     -0.222236      5.080012
  H      -7.809654     -1.637828      4.242876
  H      -0.504893     -3.712287      7.311892
  H      -0.119497     -4.043932      5.609905
  H      -0.538583     -5.380758      6.711529
  H      -2.390465     -3.052471      5.945456
  H      -4.172095     -4.057921      7.052966
  H      -2.799820     -3.964225      8.178766
  H      -1.705114     -6.066008      8.984679
  H      -1.885344     -8.517038      9.314315
  H      -4.652618    -10.598645      7.909575
  H      -3.340977    -10.549034      9.132722
  H      -5.188739     -8.643176      6.555506
  H      -4.997449     -6.186811      6.220771
  N      -4.615007     -2.743362      4.590063
  N      -5.099971     -1.941344      5.417511
  H      -4.971248     -0.955131      5.133119
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.298496700031
  N      -3.447031     -3.413064      1.847577
  C      -2.982866     -4.370773      0.837809
  C      -2.554937     -5.678164      1.493221
  N      -3.515673     -6.074908      2.547207
  C      -4.769976     -6.644899      2.011020
  C      -5.891990     -6.474098      3.027573
  N      -5.814253     -5.150113      3.647589
  Mo     -4.088424     -4.154624      3.586895
  N      -2.664326     -4.775798      4.817805
  C      -2.010225     -6.053132      4.502494
  C      -2.899652     -6.905794      3.609302
  H      -1.807408     -6.636497      5.415193
  H      -1.027632     -5.885522      4.017028
  H      -3.718581     -7.321311      4.210878
  H      -2.330433     -7.747568      3.172823
  H      -6.853312     -6.619189      2.503566
  H      -5.840302     -7.274072      3.793344
  H      -5.015026     -6.079922      1.100617
  H      -4.635479     -7.707184      1.734526
  H      -2.106244     -3.982360      0.293379
  H      -3.765988     -4.556007      0.076374
  H      -1.585416     -5.522447      1.983156
  H      -2.437125     -6.483673      0.744749
  C      -3.528724     -1.676908      0.035596
  C      -3.308773     -1.989848      1.518560
  C      -1.975696     -1.392094      2.065480
  C      -0.738693     -2.140978      1.662115
  C      -0.261016     -3.185864      2.468694
  C       0.843934     -3.942137      2.085089
  C       1.508688     -3.676371      0.879881
  C       2.690466     -4.488399      0.469961
  Cl      4.252510     -3.801567      1.139394
  C       1.047993     -2.621852      0.079166
  C      -0.056700     -1.864832      0.466396
  C      -7.829629     -5.674683      5.064724
  C      -7.071861     -4.650600      4.215533
  C      -7.967128     -4.062763      3.090116
  C      -9.112716     -3.241649      3.609405
  C     -10.439799     -3.683091      3.509819
  C     -11.492869     -2.915139      4.005957
  C     -11.245126     -1.680702      4.620011
  C     -12.368068     -0.852446      5.145544
  Cl    -12.717702     -1.220508      6.908948
  C      -9.918515     -1.239120      4.730115
  C      -8.869038     -2.006393      4.232777
  C      -0.766565     -4.333934      6.415933
  C      -2.239529     -4.116075      6.061581
  C      -3.190249     -4.451535      7.250862
  C      -3.337221     -5.915827      7.536658
  C      -2.481013     -6.587380      8.423890
  C      -2.588413     -7.962535      8.624737
  C      -3.561780     -8.707835      7.944681
  C      -3.673593    -10.179977      8.143554
  Cl     -2.560594    -11.105441      7.012221
  C      -4.432211     -8.039653      7.072817
  C      -4.323144     -6.665548      6.875815
  H      -4.494716     -2.077990     -0.303699
  H      -3.541072     -0.587477     -0.111715
  H      -2.741508     -2.089864     -0.610682
  H      -4.104520     -1.470561      2.075369
  H      -1.910344     -0.340743      1.741207
  H      -2.056474     -1.400700      3.163091
  H      -0.787771     -3.416580      3.396980
  H       1.205082     -4.750086      2.727124
  H       2.827063     -4.503448     -0.616837
  H       2.641916     -5.513186      0.854267
  H       1.565491     -2.391598     -0.855351
  H      -0.396263     -1.042903     -0.168151
  H      -8.718654     -5.202170      5.506288
  H      -8.172713     -6.538074      4.475229
  H      -7.201471     -6.042665      5.887942
  H      -6.805502     -3.813227      4.876159
  H      -7.308267     -3.438655      2.466061
  H      -8.350952     -4.879877      2.457987
  H     -10.647808     -4.642710      3.030153
  H     -12.520844     -3.274771      3.916404
  H     -12.142768      0.219197      5.118835
  H     -13.309838     -1.048783      4.621730
  H      -9.712924     -0.279691      5.211297
  H      -7.839458     -1.651336      4.332252
  H      -0.499940     -3.699121      7.273104
  H      -0.112039     -4.057124      5.577354
  H      -0.548478     -5.373954      6.695661
  H      -2.374758     -3.035625      5.897206
  H      -4.170277     -4.017486      7.006822
  H      -2.806774     -3.924327      8.139854
  H      -1.722452     -6.020138      8.968253
  H      -1.910093     -8.467637      9.316465
  H      -4.678795    -10.553467      7.920931
  H      -3.372453    -10.493856      9.148963
  H      -5.201922     -8.608709      6.544638
  H      -5.000303     -6.154930      6.188622
  N      -4.619933     -2.719104      4.532210
  N      -5.133834     -1.903716      5.331272
  H      -4.929706     -0.923107      5.071628
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.298747183529
  N      -3.430918     -3.428013      1.831547
  C      -2.967937     -4.389137      0.824250
  C      -2.555972     -5.700247      1.482672
  N      -3.520769     -6.084086      2.538345
  C      -4.775045     -6.651101      1.997338
  C      -5.901049     -6.476964      3.008024
  N      -5.821288     -5.154029      3.627327
  Mo     -4.091764     -4.158381      3.565802
  N      -2.667922     -4.779442      4.800327
  C      -2.017703     -6.060464      4.495705
  C      -2.909739     -6.914378      3.604880
  H      -1.819443     -6.637830      5.413254
  H      -1.033205     -5.900709      4.011597
  H      -3.731773     -7.322458      4.207170
  H      -2.345136     -7.760887      3.172254
  H      -6.862873     -6.620671      2.484306
  H      -5.854494     -7.277086      3.774467
  H      -5.014253     -6.083260      1.086938
  H      -4.640378     -7.712358      1.717774
  H      -2.084312     -4.006176      0.287291
  H      -3.746152     -4.566116      0.055918
  H      -1.582985     -5.556954      1.969469
  H      -2.451996     -6.508334      0.735297
  C      -3.489366     -1.696369      0.011308
  C      -3.288249     -2.005248      1.497338
  C      -1.960058     -1.406752      2.055089
  C      -0.717666     -2.149379      1.656040
  C      -0.246736     -3.202428      2.456131
  C       0.864313     -3.951935      2.076953
  C       1.542805     -3.670162      0.882853
  C       2.732712     -4.472458      0.477794
  Cl      4.283368     -3.785733      1.173480
  C       1.088454     -2.607860      0.088910
  C      -0.022798     -1.858113      0.471410
  C      -7.838824     -5.683862      5.035206
  C      -7.074359     -4.650749      4.202374
  C      -7.965166     -4.036832      3.088943
  C      -9.114550     -3.233550      3.628388
  C     -10.442141     -3.664662      3.495231
  C     -11.497337     -2.916154      4.015202
  C     -11.251945     -1.712240      4.688368
  C     -12.377318     -0.907560      5.243931
  Cl    -12.746927     -1.364411      6.982472
  C      -9.925200     -1.280642      4.830497
  C      -8.873121     -2.028162      4.308473
  C      -0.775564     -4.333546      6.403478
  C      -2.244468     -4.106409      6.038726
  C      -3.204110     -4.422911      7.225877
  C      -3.359196     -5.883823      7.525915
  C      -2.511529     -6.549739      8.426096
  C      -2.624644     -7.922591      8.637794
  C      -3.595893     -8.671449      7.957640
  C      -3.710109    -10.141977      8.168145
  Cl     -2.600891    -11.077656      7.042745
  C      -4.458577     -8.008584      7.074384
  C      -4.342960     -6.636602      6.865681
  H      -4.448147     -2.101655     -0.343113
  H      -3.506771     -0.606841     -0.134841
  H      -2.690324     -2.103311     -0.623914
  H      -4.088665     -1.481852      2.043159
  H      -1.894408     -0.353728      1.736480
  H      -2.048038     -1.417848      3.152249
  H      -0.782329     -3.445041      3.375991
  H       1.219751     -4.766586      2.713622
  H       2.882808     -4.474987     -0.607265
  H       2.684706     -5.501576      0.850362
  H       1.615082     -2.365863     -0.837440
  H      -0.358591     -1.031414     -0.158855
  H      -8.719378     -5.213529      5.494990
  H      -8.194720     -6.530010      4.428613
  H      -7.207091     -6.077070      5.843866
  H      -6.800200     -3.826391      4.875665
  H      -7.306587     -3.392855      2.484780
  H      -8.343036     -4.835551      2.430371
  H     -10.648764     -4.600087      2.969527
  H     -12.525094     -3.268497      3.898920
  H     -12.147940      0.163082      5.274891
  H     -13.314592     -1.072659      4.701671
  H      -9.720169     -0.345381      5.357149
  H      -7.843577     -1.680592      4.433646
  H      -0.506430     -3.685875      7.250305
  H      -0.113769     -4.079572      5.563483
  H      -0.568599     -5.370129      6.703598
  H      -2.370339     -3.027309      5.860328
  H      -4.180295     -3.987266      6.968672
  H      -2.830156     -3.888846      8.114644
  H      -1.755445     -5.979761      8.970857
  H      -1.951920     -8.423371      9.337985
  H      -4.716322    -10.515581      7.950349
  H      -3.407948    -10.446845      9.175979
  H      -5.227218     -8.580066      6.547416
  H      -5.011903     -6.129772      6.167807
  N      -4.625122     -2.704542      4.480384
  N      -5.165897     -1.873500      5.247752
  H      -4.888558     -0.902700      5.020172
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.298952035127
  N      -3.425550     -3.440718      1.815484
  C      -2.962328     -4.402991      0.809722
  C      -2.555743     -5.713709      1.472380
  N      -3.520504     -6.089115      2.531561
  C      -4.773941     -6.657736      1.989031
  C      -5.903243     -6.482301      2.995010
  N      -5.825182     -5.158948      3.611162
  Mo     -4.095299     -4.160985      3.546981
  N      -2.670860     -4.776999      4.785058
  C      -2.018911     -6.058293      4.490018
  C      -2.909523     -6.916495      3.600241
  H      -1.823306     -6.632046      5.410534
  H      -1.032952     -5.901146      4.008063
  H      -3.731794     -7.321076      4.204761
  H      -2.346436     -7.764845      3.169991
  H      -6.863530     -6.627949      2.468703
  H      -5.858758     -7.281202      3.763060
  H      -5.010720     -6.089691      1.077969
  H      -4.637189     -7.718425      1.708860
  H      -2.076971     -4.022392      0.274037
  H      -3.738746     -4.579281      0.039395
  H      -1.580310     -5.574390      1.955585
  H      -2.459520     -6.525219      0.727890
  C      -3.467671     -1.713549     -0.010575
  C      -3.281640     -2.018150      1.478007
  C      -1.957295     -1.418840      2.044876
  C      -0.711456     -2.161903      1.656988
  C      -0.250759     -3.218516      2.459044
  C       0.864672     -3.966856      2.090706
  C       1.558605     -3.679423      0.906773
  C       2.755615     -4.477397      0.513866
  Cl      4.295261     -3.787517      1.230897
  C       1.114390     -2.614181      0.111161
  C      -0.001873     -1.866025      0.482344
  C      -7.848045     -5.697400      5.005189
  C      -7.075744     -4.654624      4.192014
  C      -7.961049     -4.016363      3.088196
  C      -9.112826     -3.226655      3.644362
  C     -10.441201     -3.644865      3.483716
  C     -11.496506     -2.910919      4.023632
  C     -11.250378     -1.735798      4.745520
  C     -12.376229     -0.950400      5.327100
  Cl    -12.764674     -1.484991      7.039264
  C      -9.922693     -1.316243      4.913401
  C      -8.870181     -2.048421      4.370414
  C      -0.781848     -4.317744      6.387918
  C      -2.249364     -4.089790      6.016963
  C      -3.212122     -4.394192      7.204640
  C      -3.372022     -5.853621      7.512011
  C      -2.528301     -6.517779      8.417313
  C      -2.645375     -7.889390      8.633539
  C      -3.616821     -8.639131      7.954266
  C      -3.730829    -10.109575      8.168618
  Cl     -2.635764    -11.044701      7.029508
  C      -4.477000     -7.977669      7.067470
  C      -4.356951     -6.606626      6.853506
  H      -4.419728     -2.124259     -0.376526
  H      -3.490114     -0.624365     -0.158301
  H      -2.658103     -2.116675     -0.634611
  H      -4.085415     -1.492208      2.015951
  H      -1.889582     -0.366171      1.725861
  H      -2.053155     -1.427435      3.141451
  H      -0.796132     -3.463577      3.372577
  H       1.211104     -4.784202      2.728732
  H       2.919510     -4.476197     -0.569134
  H       2.706741     -5.507674      0.882998
  H       1.652800     -2.368173     -0.807221
  H      -0.330748     -1.038141     -0.149917
  H      -8.722513     -5.230247      5.478991
  H      -8.213276     -6.525134      4.379064
  H      -7.217243     -6.116685      5.801476
  H      -6.796952     -3.842276      4.877447
  H      -7.302251     -3.355373      2.502864
  H      -8.333687     -4.798039      2.406699
  H     -10.648809     -4.557612      2.919982
  H     -12.524967     -3.253094      3.885641
  H     -12.140726      0.116129      5.409813
  H     -13.309525     -1.084695      4.769764
  H      -9.715988     -0.403421      5.477291
  H      -7.839878     -1.709832      4.514874
  H      -0.510772     -3.657533      7.224377
  H      -0.117613     -4.081074      5.544714
  H      -0.579612     -5.350477      6.704040
  H      -2.372340     -3.012874      5.825545
  H      -4.187060     -3.959801      6.939600
  H      -2.843220     -3.855646      8.092416
  H      -1.772459     -5.947557      8.962014
  H      -1.975354     -8.389144      9.337037
  H      -4.739756    -10.482493      7.962510
  H      -3.417432    -10.412423      9.173519
  H      -5.247945     -8.548530      6.543308
  H      -5.022761     -6.100380      6.152230
  N      -4.630948     -2.692275      4.434694
  N      -5.190264     -1.843973      5.171312
  H      -4.845583     -0.886262      4.983855
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.299194136536
  N      -3.423502     -3.463800      1.826407
  C      -2.956467     -4.423416      0.820348
  C      -2.548000     -5.732417      1.485789
  N      -3.512173     -6.104289      2.547248
  C      -4.764633     -6.674457      2.002528
  C      -5.897919     -6.499467      3.003675
  N      -5.823923     -5.175052      3.616412
  Mo     -4.093349     -4.178482      3.555720
  N      -2.668324     -4.791236      4.795805
  C      -2.014391     -6.071884      4.508272
  C      -2.901650     -6.931617      3.615182
  H      -1.823964     -6.646440      5.429608
  H      -1.025749     -5.915983      4.031271
  H      -3.724045     -7.334846      4.220880
  H      -2.339359     -7.780082      3.184801
  H      -6.853949     -6.647828      2.470176
  H      -5.855535     -7.297135      3.773061
  H      -4.999250     -6.105873      1.091165
  H      -4.625854     -7.734705      1.721890
  H      -2.072698     -4.041267      0.283346
  H      -3.732335     -4.603839      0.050323
  H      -1.571705     -5.592054      1.967343
  H      -2.453886     -6.546574      0.743985
  C      -3.480275     -1.738132     -0.001985
  C      -3.291649     -2.039788      1.486750
  C      -1.969905     -1.429476      2.049460
  C      -0.718858     -2.158240      1.651390
  C      -0.244750     -3.217020      2.443148
  C       0.876962     -3.950668      2.064504
  C       1.563749     -3.645608      0.881014
  C       2.768687     -4.426109      0.476674
  Cl      4.303092     -3.719708      1.189458
  C       1.106281     -2.578536      0.095678
  C      -0.016582     -1.845264      0.477078
  C      -7.864169     -5.711958      4.984246
  C      -7.076239     -4.666085      4.191207
  C      -7.947059     -4.010454      3.085248
  C      -9.099870     -3.220608      3.641526
  C     -10.429390     -3.627388      3.465898
  C     -11.483118     -2.893252      4.008960
  C     -11.233693     -1.730210      4.748612
  C     -12.358334     -0.947475      5.336507
  Cl    -12.768791     -1.517562      7.032059
  C      -9.904387     -1.320677      4.929416
  C      -8.853211     -2.052460      4.382911
  C      -0.779041     -4.321626      6.395318
  C      -2.246158     -4.092004      6.020832
  C      -3.209112     -4.385337      7.211147
  C      -3.379452     -5.844161      7.518856
  C      -2.540017     -6.515414      8.422535
  C      -2.667687     -7.886303      8.637199
  C      -3.645505     -8.628207      7.958929
  C      -3.766827    -10.099021      8.170266
  Cl     -2.710935    -11.032531      6.993296
  C      -4.503213     -7.959111      7.075333
  C      -4.372342     -6.588780      6.862148
  H      -4.425663     -2.162453     -0.369585
  H      -3.517888     -0.649624     -0.151215
  H      -2.662922     -2.131150     -0.622222
  H      -4.097187     -1.518856      2.026559
  H      -1.916062     -0.375082      1.733843
  H      -2.058505     -1.443232      3.146642
  H      -0.782988     -3.473992      3.357581
  H       1.232128     -4.769952      2.695226
  H       2.926657     -4.416217     -0.607132
  H       2.736017     -5.459022      0.840144
  H       1.639699     -2.318889     -0.821820
  H      -0.357010     -1.016660     -0.148085
  H      -8.735429     -5.243089      5.461867
  H      -8.235302     -6.522870      4.339786
  H      -7.242889     -6.155089      5.775142
  H      -6.797656     -3.860958      4.884862
  H      -7.281668     -3.343030      2.514968
  H      -8.314741     -4.781628      2.389260
  H     -10.640047     -4.530448      2.887819
  H     -12.513161     -3.225817      3.859545
  H     -12.113572      0.114526      5.446125
  H     -13.287184     -1.060849      4.767260
  H      -9.694286     -0.416539      5.505891
  H      -7.821483     -1.720414      4.534116
  H      -0.503227     -3.649827      7.220806
  H      -0.114439     -4.102563      5.547421
  H      -0.582496     -5.351219      6.725077
  H      -2.365924     -3.017069      5.817776
  H      -4.182565     -3.948326      6.943919
  H      -2.837525     -3.847429      8.097728
  H      -1.779388     -5.951876      8.967537
  H      -2.001271     -8.392285      9.339793
  H      -4.783770    -10.463043      7.988985
  H      -3.428721    -10.408678      9.164886
  H      -5.282100     -8.521980      6.554275
  H      -5.036116     -6.076325      6.163460
  N      -4.627253     -2.698158      4.423814
  N      -5.188006     -1.826470      5.131954
  H      -4.782743     -0.886504      4.980219
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.299429319542
  N      -3.431401     -3.477157      1.814087
  C      -2.956277     -4.435817      0.811731
  C      -2.540017     -5.738940      1.484082
  N      -3.504974     -6.110144      2.545108
  C      -4.755513     -6.684034      1.999534
  C      -5.891964     -6.509940      2.997887
  N      -5.822148     -5.184396      3.608220
  Mo     -4.094886     -4.186097      3.544759
  N      -2.670805     -4.789595      4.789436
  C      -2.013771     -6.069723      4.510323
  C      -2.895743     -6.933558      3.615222
  H      -1.827798     -6.644005      5.432889
  H      -1.022609     -5.913927      4.038270
  H      -3.718495     -7.335650      4.221394
  H      -2.331298     -7.782257      3.188253
  H      -6.843191     -6.660576      2.456382
  H      -5.850516     -7.306527      3.768037
  H      -4.990006     -6.118145      1.086588
  H      -4.614685     -7.744948      1.722160
  H      -2.075384     -4.050731      0.272389
  H      -3.730856     -4.626594      0.042835
  H      -1.566447     -5.589526      1.968545
  H      -2.438111     -6.557109      0.747705
  C      -3.489224     -1.756112     -0.018309
  C      -3.305559     -2.052932      1.472169
  C      -1.988698     -1.434732      2.038915
  C      -0.733292     -2.163035      1.654367
  C      -0.262285     -3.215779      2.456101
  C       0.865113     -3.947432      2.090753
  C       1.560665     -3.646399      0.911638
  C       2.772768     -4.423704      0.522000
  Cl      4.298262     -3.701830      1.238790
  C       1.106082     -2.585889      0.115904
  C      -0.022702     -1.854647      0.483907
  C      -7.870447     -5.728347      4.962180
  C      -7.073934     -4.676818      4.186687
  C      -7.938334     -4.001658      3.086869
  C      -9.090148     -3.215167      3.651148
  C     -10.420448     -3.615242      3.469658
  C     -11.471796     -2.884303      4.022184
  C     -11.218100     -1.732274      4.776986
  C     -12.340182     -0.953804      5.375771
  Cl    -12.759585     -1.553607      7.058918
  C      -9.887412     -1.329165      4.962975
  C      -8.838588     -2.057219      4.407209
  C      -0.781408     -4.306132      6.386373
  C      -2.249038     -4.081429      6.008891
  C      -3.211727     -4.370111      7.200820
  C      -3.384441     -5.829017      7.508848
  C      -2.543716     -6.503154      8.408444
  C      -2.673462     -7.874285      8.621343
  C      -3.654501     -8.613216      7.945490
  C      -3.776678    -10.084696      8.153547
  Cl     -2.752507    -11.013350      6.944522
  C      -4.515121     -7.940763      7.066966
  C      -4.382376     -6.570405      6.855383
  H      -4.429227     -2.189452     -0.388934
  H      -3.533890     -0.668707     -0.172763
  H      -2.664856     -2.146367     -0.631017
  H      -4.115103     -1.535219      2.008749
  H      -1.937836     -0.382472      1.716044
  H      -2.083177     -1.442664      3.135628
  H      -0.806866     -3.468317      3.368064
  H       1.216578     -4.761732      2.729845
  H       2.937709     -4.421858     -0.560795
  H       2.744150     -5.453571      0.894175
  H       1.647527     -2.329012     -0.797575
  H      -0.360175     -1.030364     -0.148471
  H      -8.736467     -5.258363      5.448029
  H      -8.250500     -6.522573      4.302381
  H      -7.254818     -6.193999      5.744394
  H      -6.792921     -3.881095      4.890254
  H      -7.269474     -3.327259      2.529291
  H      -8.304759     -4.762771      2.379211
  H     -10.634363     -4.510397      2.880594
  H     -12.503343     -3.210201      3.868542
  H     -12.089166      0.104296      5.506480
  H     -13.267640     -1.051342      4.801406
  H      -9.674046     -0.433208      5.550928
  H      -7.805469     -1.730922      4.561612
  H      -0.505517     -3.628049      7.206425
  H      -0.117541     -4.093324      5.536262
  H      -0.585097     -5.333957      6.721570
  H      -2.369990     -3.008129      5.797913
  H      -4.185948     -3.935344      6.932520
  H      -2.837321     -3.830665      8.085042
  H      -1.779709     -5.942661      8.951857
  H      -2.006390     -8.383172      9.321263
  H      -4.798699    -10.444648      7.994103
  H      -3.415943    -10.400240      9.138183
  H      -5.298210     -8.500024      6.548348
  H      -5.049129     -6.055516      6.161419
  N      -4.628861     -2.696474      4.394090
  N      -5.189677     -1.803842      5.074681
  H      -4.725270     -0.885339      4.972049
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.299686064320
  N      -3.439266     -3.496201      1.815802
  C      -2.951251     -4.453308      0.818501
  C      -2.524994     -5.749486      1.498111
  N      -3.494031     -6.124139      2.554134
  C      -4.741696     -6.700908      2.004891
  C      -5.883537     -6.528059      2.998799
  N      -5.818725     -5.201807      3.608560
  Mo     -4.095066     -4.202876      3.547855
  N      -2.673085     -4.796912      4.798299
  C      -2.014713     -6.077925      4.527772
  C      -2.890341     -6.944104      3.628835
  H      -1.835799     -6.652058      5.451973
  H      -1.019869     -5.923497      4.062765
  H      -3.715715     -7.344961      4.232259
  H      -2.322250     -7.793505      3.207763
  H      -6.828758     -6.679507      2.446972
  H      -5.845573     -7.324354      3.768875
  H      -4.974392     -6.138269      1.089717
  H      -4.599163     -7.762889      1.731930
  H      -2.072711     -4.062767      0.279370
  H      -3.722085     -4.656199      0.048879
  H      -1.557377     -5.587159      1.990434
  H      -2.407756     -6.570350      0.766901
  C      -3.509282     -1.779511     -0.020260
  C      -3.322996     -2.071704      1.471017
  C      -2.011208     -1.441548      2.036753
  C      -0.749739     -2.158435      1.651193
  C      -0.267282     -3.206037      2.452413
  C       0.866701     -3.926771      2.085393
  C       1.557207     -3.619851      0.905215
  C       2.775985     -4.386006      0.514059
  Cl      4.296928     -3.644154      1.220351
  C       1.090977     -2.564354      0.109488
  C      -0.044234     -1.844098      0.479281
  C      -7.883908     -5.749246      4.936530
  C      -7.072207     -4.693882      4.183465
  C      -7.921455     -3.994919      3.086552
  C      -9.071596     -3.207431      3.652379
  C     -10.402918     -3.601130      3.465681
  C     -11.452306     -2.869222      4.021231
  C     -11.194645     -1.723417      4.783968
  C     -12.314234     -0.942686      5.384817
  Cl    -12.750230     -1.559618      7.057728
  C      -9.862582     -1.327466      4.975645
  C      -8.815650     -2.056073      4.417248
  C      -0.782023     -4.304352      6.392784
  C      -2.249402     -4.081733      6.012314
  C      -3.213171     -4.363221      7.205641
  C      -3.393019     -5.821167      7.514363
  C      -2.550900     -6.502105      8.406634
  C      -2.685568     -7.873940      8.615302
  C      -3.673239     -8.605555      7.942364
  C      -3.800806    -10.077405      8.143957
  Cl     -2.827989    -11.005090      6.891746
  C      -4.536849     -7.925448      7.072458
  C      -4.399191     -6.555398      6.864985
  H      -4.445062     -2.223593     -0.388847
  H      -3.563431     -0.693260     -0.179388
  H      -2.680724     -2.165124     -0.630541
  H      -4.136686     -1.560349      2.007325
  H      -1.971666     -0.389343      1.712204
  H      -2.104313     -1.451071      3.133557
  H      -0.808780     -3.463475      3.364786
  H       1.226304     -4.737147      2.725041
  H       2.935777     -4.387434     -0.569557
  H       2.760233     -5.414273      0.891310
  H       1.629365     -2.302496     -0.804426
  H      -0.389709     -1.022265     -0.152048
  H      -8.745315     -5.275125      5.426691
  H      -8.272794     -6.525645      4.260776
  H      -7.279158     -6.238388      5.712753
  H      -6.790747     -3.909863      4.900309
  H      -7.241617     -3.317899      2.546125
  H      -8.286536     -4.745012      2.366300
  H     -10.619564     -4.492210      2.871378
  H     -12.485429     -3.188517      3.863985
  H     -12.054820      0.111415      5.530373
  H     -13.238479     -1.025381      4.802938
  H      -9.646929     -0.436264      5.570136
  H      -7.780778     -1.737196      4.576364
  H      -0.506143     -3.623000      7.209890
  H      -0.117897     -4.095584      5.541863
  H      -0.587642     -5.331568      6.730954
  H      -2.369028     -3.009306      5.794807
  H      -4.186488     -3.926147      6.937935
  H      -2.831955     -3.823733      8.087007
  H      -1.780274     -5.948013      8.947359
  H      -2.017211     -8.388991      9.309549
  H      -4.830537    -10.428543      8.017774
  H      -3.407827    -10.403292      9.112701
  H      -5.325153     -8.478440      6.554879
  H      -5.068927     -6.035515      6.177814
  N      -4.627817     -2.703298      4.377510
  N      -5.179180     -1.782610      5.025728
  H      -4.655226     -0.892834      4.969678
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.299915480133
  N      -3.453404     -3.510339      1.823187
  C      -2.953452     -4.465975      0.830048
  C      -2.515442     -5.755392      1.514739
  N      -3.485694     -6.136381      2.567020
  C      -4.731344     -6.716946      2.017155
  C      -5.876550     -6.545438      3.009035
  N      -5.816100     -5.218333      3.618115
  Mo     -4.096085     -4.217869      3.559658
  N      -2.670223     -4.803041      4.810138
  C      -2.011682     -6.085324      4.544739
  C      -2.883993     -6.953216      3.644968
  H      -1.836985     -6.657732      5.470959
  H      -1.014640     -5.932554      4.083868
  H      -3.710466     -7.354811      4.246223
  H      -2.312311     -7.802491      3.228020
  H      -6.818698     -6.698053      2.452288
  H      -5.840367     -7.341223      3.779341
  H      -4.964546     -6.158247      1.099923
  H      -4.586645     -7.779842      1.748645
  H      -2.077681     -4.068451      0.291475
  H      -3.720744     -4.679239      0.059732
  H      -1.553099     -5.579501      2.013048
  H      -2.382961     -6.577213      0.787087
  C      -3.538982     -1.800954     -0.018336
  C      -3.347775     -2.086290      1.473772
  C      -2.041500     -1.443390      2.036810
  C      -0.774312     -2.151666      1.654695
  C      -0.281288     -3.188969      2.462398
  C       0.857629     -3.903427      2.098142
  C       1.542836     -3.600294      0.914013
  C       2.765871     -4.360915      0.525871
  Cl      4.284505     -3.598851      1.215426
  C       1.066195     -2.554133      0.111768
  C      -0.073652     -1.840249      0.478871
  C      -7.897026     -5.763712      4.922413
  C      -7.072319     -4.707905      4.184602
  C      -7.906535     -3.993773      3.085832
  C      -9.055058     -3.201434      3.646613
  C     -10.386880     -3.597217      3.466123
  C     -11.435162     -2.861510      4.018741
  C     -11.175729     -1.709416      4.771683
  C     -12.293556     -0.922573      5.367782
  Cl    -12.735722     -1.532150      7.042020
  C      -9.843366     -1.311847      4.957129
  C      -8.797386     -2.044236      4.401967
  C      -0.770536     -4.302683      6.392721
  C      -2.239566     -4.082790      6.018200
  C      -3.198607     -4.360263      7.217134
  C      -3.387498     -5.817886      7.520782
  C      -2.538502     -6.512671      8.395151
  C      -2.678379     -7.886385      8.591454
  C      -3.678938     -8.604768      7.923976
  C      -3.812539    -10.077803      8.110042
  Cl     -2.906428    -10.999231      6.803734
  C      -4.550996     -7.910053      7.073927
  C      -4.407821     -6.539238      6.878643
  H      -4.470730     -2.256689     -0.382939
  H      -3.604264     -0.715958     -0.182045
  H      -2.707637     -2.180550     -0.628851
  H      -4.165715     -1.580663      2.009211
  H      -2.010714     -0.392647      1.706464
  H      -2.135083     -1.448859      3.133585
  H      -0.819250     -3.444246      3.377532
  H       1.225415     -4.705728      2.743372
  H       2.920094     -4.373903     -0.558538
  H       2.759974     -5.384743      0.915262
  H       1.600565     -2.295087     -0.805378
  H      -0.426453     -1.024868     -0.156822
  H      -8.755425     -5.284712      5.413320
  H      -8.291940     -6.529383      4.237935
  H      -7.301092     -6.266758      5.696608
  H      -6.792636     -3.931835      4.911204
  H      -7.214674     -3.319773      2.557399
  H      -8.270817     -4.738051      2.358889
  H     -10.604553     -4.493566      2.880101
  H     -12.468796     -3.182128      3.867390
  H     -12.030226      0.130964      5.510333
  H     -13.216998     -1.003337      4.784273
  H      -9.627373     -0.415475      5.543830
  H      -7.761725     -1.724799      4.555559
  H      -0.492538     -3.620566      7.208403
  H      -0.110440     -4.092965      5.538878
  H      -0.573620     -5.329614      6.730444
  H      -2.360194     -3.010693      5.798130
  H      -4.170468     -3.914704      6.958710
  H      -2.804767     -3.826756      8.096883
  H      -1.756415     -5.969571      8.930615
  H      -2.003624     -8.412766      9.270867
  H      -4.850098    -10.418419      8.025686
  H      -3.379205    -10.421041      9.055317
  H      -5.348306     -8.452978      6.559395
  H      -5.084609     -6.008959      6.206592
  N      -4.623152     -2.709006      4.373134
  N      -5.155145     -1.757315      4.990978
  H      -4.576378     -0.900560      4.969845
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300082220686
  N      -3.462333     -3.521944      1.828671
  C      -2.954087     -4.479016      0.840275
  C      -2.510655     -5.763661      1.529977
  N      -3.482132     -6.148510      2.579245
  C      -4.725980     -6.731695      2.028485
  C      -5.874227     -6.559224      3.017570
  N      -5.815295     -5.231912      3.626712
  Mo     -4.097251     -4.229968      3.569649
  N      -2.667819     -4.807534      4.820670
  C      -2.011382     -6.092849      4.560427
  C      -2.882069     -6.962230      3.661140
  H      -1.840471     -6.661173      5.489905
  H      -1.012669     -5.943361      4.102415
  H      -3.710008     -7.364680      4.259513
  H      -2.307513     -7.811735      3.248259
  H      -6.815808     -6.710946      2.459752
  H      -5.841268     -7.354881      3.788116
  H      -4.958054     -6.176528      1.108923
  H      -4.579699     -7.795348      1.763954
  H      -2.078522     -4.077813      0.304005
  H      -3.717603     -4.697622      0.067821
  H      -1.551942     -5.579042      2.032344
  H      -2.367831     -6.586105      0.804929
  C      -3.554350     -1.819805     -0.019189
  C      -3.361800     -2.099106      1.473912
  C      -2.060144     -1.447922      2.036582
  C      -0.787963     -2.147347      1.654821
  C      -0.286885     -3.179781      2.463510
  C       0.856606     -3.887136      2.099656
  C       1.538806     -3.581471      0.914278
  C       2.765802     -4.335498      0.526612
  Cl      4.281109     -3.562079      1.210483
  C       1.054065     -2.539447      0.111190
  C      -0.090098     -1.832789      0.477872
  C      -7.907034     -5.772420      4.914941
  C      -7.072886     -4.717449      4.186025
  C      -7.895501     -3.992661      3.085509
  C      -9.042925     -3.197433      3.642577
  C     -10.374772     -3.597962      3.469375
  C     -11.423016     -2.862059      4.021135
  C     -11.164034     -1.704344      4.766151
  C     -12.281376     -0.916300      5.361124
  Cl    -12.720667     -1.519362      7.038660
  C      -9.832195     -1.302135      4.944028
  C      -8.786021     -2.034889      4.389606
  C      -0.761437     -4.302266      6.394224
  C      -2.231172     -4.082839      6.023776
  C      -3.188263     -4.354085      7.226753
  C      -3.387945     -5.810526      7.527129
  C      -2.534796     -6.518133      8.387102
  C      -2.680114     -7.893236      8.571403
  C      -3.691345     -8.599368      7.906814
  C      -3.829820    -10.073513      8.076859
  Cl     -2.969713    -10.986422      6.733808
  C      -4.569451     -7.891120      7.074138
  C      -4.420349     -6.519595      6.890530
  H      -4.483232     -2.282813     -0.381882
  H      -3.627028     -0.735588     -0.185439
  H      -2.721405     -2.194774     -0.630445
  H      -4.183351     -1.595519      2.006051
  H      -2.035187     -0.397070      1.705816
  H      -2.154684     -1.453035      3.133277
  H      -0.822795     -3.438238      3.378938
  H       1.231433     -4.685636      2.745563
  H       2.918201     -4.351733     -0.558039
  H       2.766256     -5.357924      0.919714
  H       1.585450     -2.278504     -0.807201
  H      -0.448738     -1.020234     -0.158167
  H      -8.763398     -5.289731      5.405868
  H      -8.305934     -6.532862      4.227047
  H      -7.316121     -6.282088      5.688861
  H      -6.794418     -3.947733      4.920112
  H      -7.193995     -3.321676      2.566196
  H      -8.259191     -4.731975      2.353132
  H     -10.591759     -4.498650      2.889785
  H     -12.456188     -3.186985      3.875997
  H     -12.018718      0.138044      5.498909
  H     -13.205971     -0.999599      4.779766
  H      -9.617367     -0.401321      5.524341
  H      -7.750658     -1.711915      4.537331
  H      -0.482597     -3.620136      7.209734
  H      -0.103098     -4.091430      5.539382
  H      -0.562461     -5.328612      6.732456
  H      -2.351517     -3.011116      5.800970
  H      -4.156733     -3.898394      6.973858
  H      -2.786246     -3.826044      8.106363
  H      -1.743508     -5.985040      8.919075
  H      -2.000391     -8.429713      9.237767
  H      -4.871563    -10.407087      8.019868
  H      -3.370159    -10.432025      9.003905
  H      -5.374117     -8.425244      6.561891
  H      -5.101697     -5.979335      6.231190
  N      -4.617646     -2.710337      4.364930
  N      -5.134767     -1.730969      4.951791
  H      -4.501542     -0.913687      4.982221
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300199801450
  N      -3.474521     -3.533826      1.842481
  C      -2.960851     -4.491778      0.856649
  C      -2.511730     -5.772778      1.548987
  N      -3.480444     -6.161664      2.598901
  C      -4.723906     -6.747714      2.050402
  C      -5.872610     -6.574150      3.038911
  N      -5.815054     -5.245314      3.644892
  Mo     -4.097375     -4.243243      3.589384
  N      -2.660942     -4.816727      4.836416
  C      -2.006448     -6.104078      4.578366
  C      -2.877469     -6.974206      3.680689
  H      -1.836799     -6.668881      5.510247
  H      -1.007430     -5.956709      4.120727
  H      -3.704526     -7.379587      4.278153
  H      -2.301326     -7.822453      3.267372
  H      -6.815518     -6.727286      2.483917
  H      -5.839911     -7.368239      3.811264
  H      -4.956793     -6.195371      1.129320
  H      -4.575772     -7.811614      1.788320
  H      -2.086633     -4.087090      0.320630
  H      -3.722666     -4.714031      0.083614
  H      -1.553907     -5.581702      2.050930
  H      -2.363521     -6.595039      0.824725
  C      -3.583735     -1.842617     -0.014552
  C      -3.386252     -2.112741      1.479555
  C      -2.089669     -1.448578      2.037560
  C      -0.811867     -2.139094      1.658159
  C      -0.301772     -3.163803      2.471128
  C       0.846751     -3.864075      2.109507
  C       1.525732     -3.558301      0.922043
  C       2.757801     -4.304966      0.536787
  Cl      4.268251     -3.517326      1.214816
  C       1.032177     -2.523295      0.115154
  C      -0.117126     -1.824016      0.479346
  C      -7.918071     -5.770599      4.918354
  C      -7.075316     -4.722086      4.189307
  C      -7.886201     -3.998665      3.079102
  C      -9.031437     -3.193959      3.625744
  C     -10.363650     -3.601694      3.469713
  C     -11.410111     -2.860119      4.016387
  C     -11.149754     -1.688437      4.739264
  C     -12.265032     -0.894678      5.330017
  Cl    -12.690305     -1.472462      7.020065
  C      -9.818176     -1.278232      4.898872
  C      -8.773577     -2.017096      4.349272
  C      -0.744146     -4.305686      6.393644
  C      -2.216267     -4.087393      6.033671
  C      -3.165638     -4.355457      7.244390
  C      -3.376210     -5.811742      7.536329
  C      -2.515483     -6.536918      8.374147
  C      -2.667112     -7.913690      8.540581
  C      -3.693323     -8.603483      7.881388
  C      -3.835761    -10.079558      8.027923
  Cl     -3.027431    -10.972258      6.639936
  C      -4.581132     -7.877068      7.075057
  C      -4.424944     -6.504283      6.908266
  H      -4.508067     -2.317441     -0.373563
  H      -3.669574     -0.759808     -0.184279
  H      -2.748411     -2.209683     -0.627383
  H      -4.211187     -1.612074      2.009451
  H      -2.072377     -0.398896      1.702497
  H      -2.183794     -1.448329      3.134297
  H      -0.834260     -3.422787      3.388457
  H       1.229390     -4.656729      2.757992
  H       2.909370     -4.326092     -0.547893
  H       2.765550     -5.325307      0.935235
  H       1.560297     -2.262351     -0.805131
  H      -0.483181     -1.017405     -0.159981
  H      -8.775378     -5.282657      5.402317
  H      -8.315837     -6.534196      4.233401
  H      -7.331882     -6.276787      5.698352
  H      -6.800120     -3.951120      4.923503
  H      -7.176177     -3.335765      2.560984
  H      -8.250141     -4.739476      2.348395
  H     -10.581599     -4.512956      2.907284
  H     -12.442920     -3.191875      3.884903
  H     -12.004772      0.162546      5.449122
  H     -13.193917     -0.989453      4.757311
  H      -9.602554     -0.366181      5.460988
  H      -7.738710     -1.686453      4.481766
  H      -0.461467     -3.623292      7.207777
  H      -0.091419     -4.093267      5.534932
  H      -0.540324     -5.331210      6.731493
  H      -2.338557     -3.016253      5.809141
  H      -4.131263     -3.888331      7.001754
  H      -2.753321     -3.836362      8.124602
  H      -1.712003     -6.016959      8.900780
  H      -1.979585     -8.463817      9.187465
  H      -4.880717    -10.406861      8.000218
  H      -3.346920    -10.458226      8.931754
  H      -5.397454     -8.399095      6.568891
  H      -5.113452     -5.950045      6.268277
  N      -4.608799     -2.714212      4.370859
  N      -5.105129     -1.707312      4.929631
  H      -4.425549     -0.930628      5.003255
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300266477926
  N      -3.478301     -3.542358      1.846909
  C      -2.963964     -4.502656      0.863224
  C      -2.515918     -5.782554      1.558147
  N      -3.483746     -6.170451      2.609307
  C      -4.726024     -6.759118      2.061047
  C      -5.875462     -6.584012      3.047840
  N      -5.818124     -5.254170      3.651041
  Mo     -4.100000     -4.251072      3.595523
  N      -2.659760     -4.819044      4.841409
  C      -2.007613     -6.108793      4.587423
  C      -2.879242     -6.980823      3.692247
  H      -1.838371     -6.669727      5.521659
  H      -1.008747     -5.963849      4.128878
  H      -3.705918     -7.386539      4.289913
  H      -2.302843     -7.829186      3.279662
  H      -6.819215     -6.737958      2.494622
  H      -5.843202     -7.376849      3.821699
  H      -4.957960     -6.208821      1.138424
  H      -4.575851     -7.823127      1.800895
  H      -2.088965     -4.099015      0.327608
  H      -3.725009     -4.725073      0.089459
  H      -1.557341     -5.591228      2.058602
  H      -2.368595     -6.605725      0.834742
  C      -3.583580     -1.854553     -0.013934
  C      -3.390913     -2.122329      1.481147
  C      -2.096922     -1.456086      2.042166
  C      -0.816311     -2.141089      1.661809
  C      -0.303774     -3.167546      2.471283
  C       0.848526     -3.861183      2.109177
  C       1.529286     -3.546480      0.924884
  C       2.766106     -4.285155      0.539524
  Cl      4.270230     -3.495862      1.229421
  C       1.033029     -2.510149      0.121568
  C      -0.120389     -1.817745      0.486010
  C      -7.924071     -5.771277      4.920545
  C      -7.079219     -4.726219      4.188501
  C      -7.887014     -4.006005      3.073798
  C      -9.030171     -3.196987      3.618347
  C     -10.362774     -3.608108      3.473773
  C     -11.406960     -2.865306      4.022610
  C     -11.144275     -1.688662      4.736669
  C     -12.257215     -0.895068      5.331774
  Cl    -12.665735     -1.463534      7.029099
  C      -9.812604     -1.274298      4.883842
  C      -8.770169     -2.014573      4.331795
  C      -0.735249     -4.300994      6.385648
  C      -2.209134     -4.083557      6.032532
  C      -3.152623     -4.345673      7.249862
  C      -3.373026     -5.800972      7.539136
  C      -2.508836     -6.538114      8.363256
  C      -2.667395     -7.915121      8.519529
  C      -3.704603     -8.593224      7.864877
  C      -3.851157    -10.070419      7.996129
  Cl     -3.055398    -10.948673      6.591931
  C      -4.597441     -7.854348      7.075727
  C      -4.433755     -6.481249      6.918211
  H      -4.505863     -2.331175     -0.375715
  H      -3.671506     -0.771972     -0.184142
  H      -2.745863     -2.219847     -0.624456
  H      -4.217786     -1.620343      2.006904
  H      -2.081796     -0.405029      1.711344
  H      -2.192252     -1.459190      3.138812
  H      -0.836729     -3.433193      3.386409
  H       1.233621     -4.655363      2.754280
  H       2.922512     -4.298306     -0.544556
  H       2.776345     -5.308172      0.931015
  H       1.561900     -2.242441     -0.796297
  H      -0.489018     -1.010367     -0.150804
  H      -8.783327     -5.282065      5.399536
  H      -8.318611     -6.539408      4.238870
  H      -7.338894     -6.271885      5.704984
  H      -6.805496     -3.952875      4.920582
  H      -7.175214     -3.346450      2.553830
  H      -8.252201     -4.747768      2.344827
  H     -10.582505     -4.523154      2.918280
  H     -12.439697     -3.200505      3.899875
  H     -11.999946      0.163863      5.441822
  H     -13.190820     -0.996829      4.768054
  H      -9.594915     -0.358330      5.438620
  H      -7.735566     -1.679971      4.455330
  H      -0.448954     -3.616426      7.196785
  H      -0.086364     -4.090619      5.523589
  H      -0.528766     -5.325193      6.725692
  H      -2.332430     -3.013660      5.803001
  H      -4.115860     -3.870795      7.012675
  H      -2.733110     -3.831225      8.129266
  H      -1.696621     -6.027452      8.885457
  H      -1.975783     -8.474693      9.153758
  H      -4.897348    -10.394004      7.971778
  H      -3.357434    -10.461256      8.892076
  H      -5.422861     -8.367342      6.575201
  H      -5.124856     -5.917322      6.289639
  N      -4.608055     -2.713919      4.362132
  N      -5.102576     -1.692594      4.897210
  H      -4.392791     -0.955030      5.048492
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300341642182
  N      -3.484385     -3.554642      1.863236
  C      -2.968557     -4.516226      0.881082
  C      -2.518502     -5.794500      1.577625
  N      -3.483269     -6.182672      2.631620
  C      -4.726021     -6.772942      2.085762
  C      -5.873407     -6.596392      3.074046
  N      -5.816464     -5.263717      3.670963
  Mo     -4.096056     -4.263140      3.615930
  N      -2.650466     -4.830770      4.856999
  C      -2.001291     -6.122191      4.604477
  C      -2.875301     -6.994134      3.711642
  H      -1.831373     -6.681053      5.539727
  H      -1.003378     -5.978988      4.143516
  H      -3.700243     -7.401120      4.310892
  H      -2.300287     -7.841660      3.295724
  H      -6.818852     -6.753885      2.524949
  H      -5.837917     -7.386311      3.850943
  H      -4.959084     -6.223508      1.162801
  H      -4.574492     -7.836760      1.825870
  H      -2.094589     -4.112446      0.343804
  H      -3.729871     -4.740765      0.108122
  H      -1.558392     -5.602218      2.074858
  H      -2.372734     -6.617930      0.854150
  C      -3.612457     -1.879205     -0.008445
  C      -3.414061     -2.136843      1.487714
  C      -2.124445     -1.455058      2.040777
  C      -0.838790     -2.131187      1.661031
  C      -0.317640     -3.152111      2.472445
  C       0.840165     -3.836634      2.111019
  C       1.518322     -3.517641      0.926200
  C       2.761953     -4.245628      0.542037
  Cl      4.258032     -3.445780      1.237172
  C       1.013483     -2.487193      0.121065
  C      -0.146127     -1.804234      0.484505
  C      -7.929190     -5.760227      4.933152
  C      -7.080359     -4.725713      4.190515
  C      -7.882047     -4.019634      3.062232
  C      -9.021938     -3.198363      3.595752
  C     -10.355629     -3.611188      3.466944
  C     -11.395842     -2.859987      4.011619
  C     -11.128290     -1.672808      4.706049
  C     -12.237133     -0.872604      5.299903
  Cl    -12.624105     -1.413870      7.011004
  C      -9.795762     -1.255483      4.836065
  C      -8.757357     -2.004432      4.287887
  C      -0.715869     -4.307550      6.384475
  C      -2.192570     -4.090584      6.042335
  C      -3.126404     -4.349458      7.268429
  C      -3.359678     -5.804432      7.549110
  C      -2.491435     -6.560113      8.352317
  C      -2.660728     -7.937360      8.491946
  C      -3.713171     -8.597256      7.842528
  C      -3.866662    -10.075895      7.949726
  Cl     -3.086048    -10.929530      6.522215
  C      -4.611707     -7.839374      7.078511
  C      -4.436944     -6.465780      6.936602
  H      -4.529782     -2.368167     -0.366357
  H      -3.714107     -0.798589     -0.183374
  H      -2.771700     -2.237416     -0.618907
  H      -4.243505     -1.637985      2.012401
  H      -2.119443     -0.405742      1.704450
  H      -2.216334     -1.451945      3.137659
  H      -0.847021     -3.420613      3.388751
  H       1.232432     -4.626875      2.756582
  H       2.921124     -4.255349     -0.541627
  H       2.779390     -5.269359      0.931444
  H       1.539868     -2.216039     -0.797145
  H      -0.522679     -1.002089     -0.154223
  H      -8.793414     -5.266439      5.398052
  H      -8.315532     -6.540613      4.260813
  H      -7.347296     -6.245949      5.729361
  H      -6.810255     -3.942302      4.913126
  H      -7.167583     -3.369577      2.533873
  H      -8.249412     -4.768852      2.342234
  H     -10.579181     -4.534647      2.927186
  H     -12.429152     -3.197494      3.900864
  H     -11.982423      0.188893      5.389177
  H     -13.176746     -0.987100      4.748805
  H      -9.573632     -0.331100      5.374755
  H      -7.722730     -1.666230      4.399300
  H      -0.423578     -3.622356      7.192971
  H      -0.073415     -4.097673      5.517499
  H      -0.505953     -5.331232      6.723667
  H      -2.317490     -3.021730      5.809548
  H      -4.087183     -3.864817      7.040980
  H      -2.696180     -3.843707      8.147421
  H      -1.667080     -6.063799      8.869204
  H      -1.964565     -8.511723      9.107670
  H      -4.914706    -10.393523      7.927136
  H      -3.368436    -10.485416      8.834707
  H      -5.449929     -8.338100      6.585011
  H      -5.131303     -5.886869      6.325439
  N      -4.600302     -2.720911      4.374389
  N      -5.084367     -1.684041      4.889638
  H      -4.352178     -0.986404      5.109026
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300408284636
  N      -3.488840     -3.564290      1.880880
  C      -2.973030     -4.525013      0.898034
  C      -2.520728     -5.803038      1.593694
  N      -3.483198     -6.192277      2.649727
  C      -4.726145     -6.784050      2.105467
  C      -5.871692     -6.607325      3.095675
  N      -5.815927     -5.272219      3.687388
  Mo     -4.093336     -4.274320      3.634315
  N      -2.642213     -4.840954      4.869556
  C      -1.995724     -6.133313      4.617381
  C      -2.872769     -7.004774      3.727111
  H      -1.824003     -6.691662      5.552532
  H      -0.999136     -5.991273      4.153132
  H      -3.696134     -7.411154      4.328939
  H      -2.299881     -7.852483      3.308782
  H      -6.817692     -6.768529      2.548804
  H      -5.832318     -7.394790      3.874830
  H      -4.960774     -6.234950      1.182695
  H      -4.573212     -7.847626      1.845436
  H      -2.100393     -4.120627      0.358980
  H      -3.735380     -4.750908      0.126391
  H      -1.559427     -5.611026      2.088698
  H      -2.376622     -6.625835      0.869165
  C      -3.635427     -1.894091      0.005096
  C      -3.431077     -2.147544      1.501251
  C      -2.143487     -1.456296      2.048117
  C      -0.855172     -2.124942      1.663856
  C      -0.325114     -3.143444      2.472882
  C       0.835947     -3.819877      2.107196
  C       1.508961     -3.494565      0.921111
  C       2.757229     -4.212694      0.533014
  Cl      4.248039     -3.407261      1.233119
  C       0.995266     -2.466960      0.118280
  C      -0.168239     -1.792438      0.485748
  C      -7.933976     -5.753083      4.943587
  C      -7.082733     -4.727439      4.191440
  C      -7.880596     -4.035575      3.051480
  C      -9.017409     -3.203305      3.575261
  C     -10.352338     -3.614889      3.457386
  C     -11.388683     -2.854779      3.997226
  C     -11.115803     -1.659717      4.675604
  C     -12.220674     -0.851552      5.266262
  Cl    -12.592775     -1.368328      6.988151
  C      -9.781999     -1.242840      4.793640
  C      -8.747577     -2.000791      4.250302
  C      -0.696278     -4.312906      6.379744
  C      -2.175754     -4.096451      6.048581
  C      -3.099616     -4.351302      7.283562
  C      -3.344725     -5.805589      7.558124
  C      -2.474089     -6.577302      8.343382
  C      -2.654850     -7.954094      8.470784
  C      -3.721155     -8.597455      7.827217
  C      -3.883931    -10.076488      7.916029
  Cl     -3.105537    -10.913365      6.477356
  C      -4.622817     -7.823226      7.083767
  C      -4.436625     -6.449848      6.953741
  H      -4.550421     -2.389878     -0.349358
  H      -3.745048     -0.814642     -0.171872
  H      -2.793694     -2.248267     -0.606333
  H      -4.261215     -1.651901      2.027793
  H      -2.147110     -0.407461      1.710586
  H      -2.230550     -1.452382      3.145326
  H      -0.849433     -3.416089      3.390851
  H       1.235138     -4.608473      2.750484
  H       2.916577     -4.215091     -0.550628
  H       2.781338     -5.238498      0.916558
  H       1.517485     -2.190807     -0.800742
  H      -0.552416     -0.992650     -0.151327
  H      -8.803645     -5.256082      5.394511
  H      -8.311454     -6.544794      4.279509
  H      -7.355708     -6.224779      5.750730
  H      -6.816093     -3.933751      4.904131
  H      -7.164824     -3.394109      2.514473
  H      -8.250547     -4.792492      2.341078
  H     -10.580075     -4.544786      2.930648
  H     -12.423031     -3.191754      3.895113
  H     -11.966443      0.211362      5.338024
  H     -13.164483     -0.975353      4.724475
  H      -9.555093     -0.312160      5.319248
  H      -7.712296     -1.662259      4.353807
  H      -0.397254     -3.626830      7.184916
  H      -0.060628     -4.104542      5.507388
  H      -0.484214     -5.336397      6.717977
  H      -2.301768     -3.028549      5.812054
  H      -4.058673     -3.858417      7.066465
  H      -2.656988     -3.852902      8.160384
  H      -1.638639     -6.093983      8.854668
  H      -1.956270     -8.541605      9.071143
  H      -4.933907    -10.387007      7.886945
  H      -3.390095    -10.500931      8.796365
  H      -5.472284     -8.308598      6.596281
  H      -5.132237     -5.858271      6.356317
  N      -4.596703     -2.729250      4.386514
  N      -5.078121     -1.682426      4.883541
  H      -4.338738     -1.025330      5.187134
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300487129996
  N      -3.492564     -3.572026      1.913609
  C      -2.979251     -4.528182      0.925793
  C      -2.520012     -5.807103      1.615399
  N      -3.477105     -6.200649      2.675098
  C      -4.722509     -6.792661      2.135795
  C      -5.862336     -6.616842      3.133187
  N      -5.808256     -5.278058      3.717961
  Mo     -4.082074     -4.286407      3.667164
  N      -2.621721     -4.856691      4.889737
  C      -1.977638     -6.147922      4.631887
  C      -2.861432     -7.016769      3.745777
  H      -1.799644     -6.709239      5.564012
  H      -0.984462     -6.004972      4.160318
  H      -3.681013     -7.421832      4.353684
  H      -2.293189     -7.864820      3.321862
  H      -6.809703     -6.784530      2.590912
  H      -5.813939     -7.400701      3.915187
  H      -4.962860     -6.242313      1.215299
  H      -4.569614     -7.855772      1.873520
  H      -2.110750     -4.120738      0.382277
  H      -3.745362     -4.755805      0.158247
  H      -1.556654     -5.615623      2.106524
  H      -2.378579     -6.626968      0.887045
  C      -3.683359     -1.908218      0.035335
  C      -3.457874     -2.156190      1.529550
  C      -2.170038     -1.449784      2.058215
  C      -0.880710     -2.110579      1.663942
  C      -0.334182     -3.121226      2.472202
  C       0.827973     -3.790226      2.097005
  C       1.486210     -3.464697      0.902737
  C       2.736936     -4.173581      0.505040
  Cl      4.226607     -3.358965      1.197274
  C       0.956399     -2.445099      0.100436
  C      -0.208943     -1.778457      0.477274
  C      -7.931869     -5.737087      4.970190
  C      -7.079509     -4.725767      4.200220
  C      -7.874291     -4.060737      3.042173
  C      -9.008946     -3.213186      3.547082
  C     -10.345385     -3.620043      3.433797
  C     -11.379017     -2.844952      3.958052
  C     -11.101353     -1.639561      4.615368
  C     -12.203631     -0.816377      5.190459
  Cl    -12.570891     -1.294454      6.924474
  C      -9.765691     -1.226984      4.728228
  C      -8.734247     -1.999893      4.200713
  C      -0.662952     -4.330143      6.383128
  C      -2.145009     -4.111520      6.064094
  C      -3.058359     -4.363740      7.307806
  C      -3.320928     -5.817214      7.571333
  C      -2.452805     -6.610654      8.337265
  C      -2.651961     -7.986122      8.449559
  C      -3.733990     -8.606138      7.809414
  C      -3.914463    -10.084353      7.876588
  Cl     -3.126512    -10.906955      6.434592
  C      -4.633068     -7.810084      7.086527
  C      -4.428884     -6.437805      6.971713
  H      -4.597477     -2.414426     -0.306552
  H      -3.805935     -0.830652     -0.144030
  H      -2.844843     -2.256763     -0.583797
  H      -4.285561     -1.667864      2.066344
  H      -2.187775     -0.403577      1.713429
  H      -2.244743     -1.439839      3.156170
  H      -0.846100     -3.393149      3.397343
  H       1.239495     -4.572899      2.739798
  H       2.888850     -4.172103     -0.579663
  H       2.771477     -5.200045      0.886017
  H       1.467322     -2.168507     -0.824733
  H      -0.606494     -0.984887     -0.159357
  H      -8.809882     -5.235376      5.399126
  H      -8.295919     -6.547558      4.321296
  H      -7.358298     -6.184944      5.793937
  H      -6.817653     -3.914237      4.894590
  H      -7.158121     -3.432876      2.489795
  H      -8.246970     -4.832784      2.349825
  H     -10.576979     -4.558428      2.924069
  H     -12.414952     -3.178248      3.859874
  H     -11.947887      0.247512      5.237941
  H     -13.148761     -0.951625      4.653759
  H      -9.534220     -0.288143      5.237076
  H      -7.697836     -1.664283      4.302290
  H      -0.355324     -3.645542      7.186066
  H      -0.034727     -4.122587      5.505100
  H      -0.451314     -5.355027      6.717319
  H      -2.270105     -3.043638      5.826378
  H      -4.014440     -3.858927      7.105157
  H      -2.598766     -3.877602      8.182636
  H      -1.604614     -6.145628      8.844561
  H      -1.955383     -8.591754      9.034069
  H      -4.967529    -10.381711      7.829208
  H      -3.437099    -10.527272      8.756885
  H      -5.494570     -8.276373      6.601538
  H      -5.121284     -5.829689      6.387222
  N      -4.586908     -2.743499      4.422933
  N      -5.064994     -1.690457      4.908131
  H      -4.329416     -1.072182      5.291254
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300564868188
  N      -3.501807     -3.576104      1.949591
  C      -2.990937     -4.524752      0.954112
  C      -2.522596     -5.805394      1.634373
  N      -3.473997     -6.207334      2.696057
  C      -4.721622     -6.798657      2.160882
  C      -5.856936     -6.625074      3.164625
  N      -5.804511     -5.284704      3.747163
  Mo     -4.075639     -4.299039      3.702288
  N      -2.604268     -4.874072      4.910070
  C      -1.962735     -6.163763      4.643229
  C      -2.853339     -7.027999      3.759757
  H      -1.779029     -6.729555      5.571614
  H      -0.972575     -6.019610      4.165510
  H      -3.669492     -7.433070      4.372100
  H      -2.288987     -7.875901      3.330160
  H      -6.805584     -6.796135      2.625922
  H      -5.802203     -7.407628      3.947174
  H      -4.967391     -6.246304      1.243135
  H      -4.569165     -7.861167      1.895837
  H      -2.127260     -4.111254      0.407422
  H      -3.760666     -4.752522      0.190199
  H      -1.558218     -5.612833      2.123049
  H      -2.380904     -6.620520      0.900794
  C      -3.734162     -1.910588      0.077746
  C      -3.484503     -2.159448      1.568055
  C      -2.194801     -1.443962      2.080322
  C      -0.906213     -2.096895      1.671587
  C      -0.341972     -3.100988      2.475819
  C       0.819131     -3.763981      2.087330
  C       1.459217     -3.438463      0.883232
  C       2.709225     -4.140276      0.471162
  Cl      4.201987     -3.318758      1.148716
  C       0.912023     -2.424967      0.084750
  C      -0.252498     -1.764710      0.474887
  C      -7.934340     -5.725361      4.994310
  C      -7.080007     -4.727021      4.209714
  C      -7.870280     -4.086796      3.034571
  C      -9.002153     -3.222512      3.517086
  C     -10.340170     -3.625165      3.409152
  C     -11.371466     -2.832305      3.911378
  C     -11.089554     -1.612846      4.540159
  C     -12.189498     -0.769831      5.090669
  Cl    -12.560693     -1.198632      6.836712
  C      -9.752103     -1.204678      4.647660
  C      -8.723128     -1.995383      4.142479
  C      -0.628377     -4.350263      6.381976
  C      -2.113601     -4.130152      6.079408
  C      -3.012849     -4.381815      7.334004
  C      -3.288272     -5.834529      7.588706
  C      -2.416928     -6.646583      8.330795
  C      -2.630159     -8.020948      8.430781
  C      -3.729736     -8.620821      7.801577
  C      -3.926016    -10.097519      7.852175
  Cl     -3.148836    -10.912251      6.399427
  C      -4.631659     -7.806221      7.103401
  C      -4.413420     -6.435082      7.000981
  H      -4.649442     -2.423578     -0.250663
  H      -3.867246     -0.833891     -0.099059
  H      -2.902168     -2.252819     -0.553711
  H      -4.307800     -1.679148      2.118377
  H      -2.224385     -0.398765      1.733316
  H      -2.256702     -1.432730      3.178941
  H      -0.839786     -3.372745      3.408659
  H       1.243738     -4.541597      2.727738
  H       2.849120     -4.135973     -0.615155
  H       2.753933     -5.167149      0.849938
  H       1.408986     -2.148369     -0.847976
  H      -0.663725     -0.975630     -0.158572
  H      -8.819817     -5.219165      5.402222
  H      -8.286800     -6.552326      4.359926
  H      -7.366564     -6.151334      5.833487
  H      -6.822990     -3.900695      4.888599
  H      -7.150865     -3.475539      2.467990
  H      -8.246671     -4.873554      2.361107
  H     -10.575226     -4.574469      2.921730
  H     -12.408921     -3.162288      3.818225
  H     -11.929870      0.293997      5.109278
  H     -13.134153     -0.916560      4.556164
  H      -9.517058     -0.254889      5.134071
  H      -7.685481     -1.662652      4.239979
  H      -0.311267     -3.667354      7.182471
  H      -0.009917     -4.142004      5.497174
  H      -0.415163     -5.376324      6.711598
  H      -2.239147     -3.061696      5.843537
  H      -3.966484     -3.865087      7.150982
  H      -2.533346     -3.908417      8.205194
  H      -1.554563     -6.197499      8.828531
  H      -1.931224     -8.641911      8.996046
  H      -4.982315    -10.382699      7.802824
  H      -3.452194    -10.556641      8.726103
  H      -5.506217     -8.255921      6.626229
  H      -5.108131     -5.813137      6.434101
  N      -4.577843     -2.758401      4.463211
  N      -5.050782     -1.697447      4.934554
  H      -4.326988     -1.125455      5.402122
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300648844687
  N      -3.509391     -3.571300      1.997105
  C      -3.005663     -4.508517      0.988069
  C      -2.525217     -5.793130      1.652146
  N      -3.467838     -6.207124      2.716941
  C      -4.720391     -6.794681      2.188926
  C      -5.847639     -6.623937      3.203155
  N      -5.794564     -5.283055      3.786814
  Mo     -4.062105     -4.306524      3.748367
  N      -2.576825     -4.893131      4.934879
  C      -1.938059     -6.179480      4.650154
  C      -2.839529     -7.035543      3.770035
  H      -1.744682     -6.753808      5.571480
  H      -0.952769     -6.032351      4.163164
  H      -3.650611     -7.441401      4.388595
  H      -2.281179     -7.883054      3.331496
  H      -6.799654     -6.796404      2.671051
  H      -5.785417     -7.406495      3.984770
  H      -4.974565     -6.237841      1.276304
  H      -4.571613     -7.856410      1.918573
  H      -2.149188     -4.086186      0.436732
  H      -3.781947     -4.733545      0.230015
  H      -1.558732     -5.600228      2.136534
  H      -2.384766     -6.600835      0.910205
  C      -3.801358     -1.899812      0.140413
  C      -3.511112     -2.152162      1.622697
  C      -2.215127     -1.429213      2.107627
  C      -0.931657     -2.076346      1.675797
  C      -0.342890     -3.069865      2.475295
  C       0.812130     -3.730975      2.065931
  C       1.421929     -3.413864      0.843995
  C       2.664940     -4.113569      0.408549
  Cl      4.169451     -3.285304      1.051597
  C       0.850627     -2.409825      0.049919
  C      -0.307503     -1.751686      0.461220
  C      -7.925248     -5.703277      5.040615
  C      -7.074019     -4.721788      4.231554
  C      -7.864549     -4.119395      3.036877
  C      -8.995378     -3.236721      3.487171
  C     -10.334720     -3.633107      3.372974
  C     -11.366937     -2.818284      3.837324
  C     -11.084413     -1.582448      4.432963
  C     -12.185348     -0.713424      4.939364
  Cl    -12.581494     -1.076795      6.694813
  C      -9.745382     -1.181546      4.548114
  C      -8.715608     -1.994267      4.081396
  C      -0.586044     -4.385466      6.392777
  C      -2.072874     -4.158623      6.104859
  C      -2.961063     -4.414475      7.366891
  C      -3.250297     -5.866573      7.609273
  C      -2.381524     -6.695826      8.334914
  C      -2.609688     -8.068677      8.424695
  C      -3.721978     -8.649557      7.800130
  C      -3.937443    -10.123429      7.839315
  Cl     -3.154735    -10.943264      6.391793
  C      -4.619917     -7.818335      7.116751
  C      -4.386902     -6.448799      7.025265
  H      -4.721952     -2.417923     -0.164554
  H      -3.945201     -0.823458     -0.030142
  H      -2.984396     -2.235639     -0.514035
  H      -4.324137     -1.682037      2.196119
  H      -2.257786     -0.385805      1.756292
  H      -2.256629     -1.414023      3.207039
  H      -0.818162     -3.335522      3.421612
  H       1.254872     -4.500156      2.704354
  H       2.781480     -4.112423     -0.680588
  H       2.721541     -5.139010      0.789674
  H       1.324289     -2.140070     -0.896943
  H      -0.737546     -0.969856     -0.168792
  H      -8.819622     -5.192690      5.423465
  H      -8.264297     -6.553636      4.430090
  H      -7.361073     -6.096492      5.898111
  H      -6.821578     -3.876092      4.888138
  H      -7.143578     -3.531129      2.448159
  H      -8.245374     -4.928295      2.392638
  H     -10.570555     -4.594822      2.910782
  H     -12.405739     -3.143054      3.740238
  H     -11.918804      0.348770      4.923345
  H     -13.123925     -0.873173      4.397855
  H      -9.509987     -0.219324      5.009469
  H      -7.676834     -1.666982      4.184065
  H      -0.259870     -3.707944      7.194111
  H       0.025024     -4.174486      5.503366
  H      -0.374821     -5.414389      6.715104
  H      -2.195744     -3.087657      5.877953
  H      -3.910385     -3.882756      7.206285
  H      -2.461279     -3.958725      8.236437
  H      -1.508742     -6.261897      8.828159
  H      -1.913372     -8.703591      8.977623
  H      -4.996760    -10.394408      7.776786
  H      -3.479217    -10.595004      8.715101
  H      -5.503202     -8.252076      6.640774
  H      -5.079763     -5.815072      6.469235
  N      -4.562733     -2.773992      4.527243
  N      -5.034621     -1.712394      4.997257
  H      -4.332195     -1.186098      5.544879
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300692484197
  N      -3.511941     -3.577071      2.011634
  C      -3.006741     -4.511131      0.999962
  C      -2.522971     -5.795979      1.661211
  N      -3.463889     -6.212967      2.726208
  C      -4.718484     -6.797221      2.199568
  C      -5.844150     -6.625498      3.215398
  N      -5.789009     -5.284979      3.800384
  Mo     -4.054702     -4.313399      3.764440
  N      -2.564712     -4.905150      4.944612
  C      -1.929805     -6.192547      4.656670
  C      -2.835451     -7.044563      3.776965
  H      -1.736562     -6.768513      5.577121
  H      -0.944838     -6.047983      4.168444
  H      -3.646613     -7.449356      4.396142
  H      -2.280029     -7.893051      3.336514
  H      -6.797592     -6.795905      2.685228
  H      -5.782872     -7.408693      3.996461
  H      -4.973438     -6.238500      1.288297
  H      -4.572580     -7.858879      1.927600
  H      -2.151965     -4.084965      0.448921
  H      -3.783062     -4.735999      0.241973
  H      -1.556542     -5.601206      2.145108
  H      -2.381186     -6.602249      0.917973
  C      -3.832452     -1.911233      0.154665
  C      -3.526815     -2.158168      1.634609
  C      -2.232672     -1.425074      2.107833
  C      -0.947667     -2.065641      1.671494
  C      -0.347738     -3.051215      2.472446
  C       0.808261     -3.708344      2.059310
  C       1.407844     -3.395066      0.831257
  C       2.651161     -4.090800      0.390896
  Cl      4.156139     -3.252732      1.020213
  C       0.825430     -2.398353      0.035738
  C      -0.333341     -1.744170      0.450929
  C      -7.925139     -5.695516      5.047178
  C      -7.068881     -4.718873      4.237297
  C      -7.852753     -4.118816      3.037604
  C      -8.983609     -3.231567      3.478343
  C     -10.323716     -3.618905      3.342692
  C     -11.357609     -2.799512      3.794942
  C     -11.076225     -1.568003      4.400163
  C     -12.178854     -0.693261      4.892511
  Cl    -12.604726     -1.058607      6.640606
  C      -9.736475     -1.176740      4.537940
  C      -8.704868     -1.993967      4.083309
  C      -0.567856     -4.403084      6.395020
  C      -2.054883     -4.171614      6.112776
  C      -2.938895     -4.425505      7.378495
  C      -3.235719     -5.876307      7.618453
  C      -2.367617     -6.712361      8.337152
  C      -2.602369     -8.084309      8.424203
  C      -3.721115     -8.657567      7.803903
  C      -3.944353    -10.130147      7.840066
  Cl     -3.175679    -10.952085      6.386150
  C      -4.618310     -7.819557      7.127799
  C      -4.378610     -6.450926      7.039124
  H      -4.751704     -2.437307     -0.140668
  H      -3.986817     -0.836303     -0.016121
  H      -3.019461     -2.241212     -0.507720
  H      -4.338363     -1.693468      2.214229
  H      -2.283998     -0.383862      1.751071
  H      -2.268234     -1.403458      3.207289
  H      -0.815418     -3.314454      3.423233
  H       1.259366     -4.471314      2.699331
  H       2.760593     -4.094161     -0.698976
  H       2.715157     -5.114221      0.776281
  H       1.291081     -2.131856     -0.916053
  H      -0.772326     -0.968424     -0.180434
  H      -8.820836     -5.181778      5.422883
  H      -8.262520     -6.549019      4.440159
  H      -7.365234     -6.084198      5.909667
  H      -6.816740     -3.872287      4.892771
  H      -7.126872     -3.535998      2.449301
  H      -8.233710     -4.929364      2.395364
  H     -10.558738     -4.576985      2.872585
  H     -12.396887     -3.117159      3.680852
  H     -11.904971      0.367172      4.883765
  H     -13.110141     -0.844760      4.336232
  H      -9.502264     -0.218286      5.007679
  H      -7.665635     -1.674227      4.203470
  H      -0.237138     -3.725541      7.194549
  H       0.040576     -4.194724      5.503163
  H      -0.358294     -5.432025      6.718373
  H      -2.175313     -3.100069      5.887294
  H      -3.885128     -3.885917      7.226137
  H      -2.431206     -3.976914      8.247321
  H      -1.489610     -6.284801      8.826716
  H      -1.906312     -8.724357      8.971469
  H      -5.005457    -10.395448      7.783770
  H      -3.482877    -10.606954      8.711343
  H      -5.506502     -8.246861      6.655179
  H      -5.072470     -5.812234      6.489934
  N      -4.554398     -2.778351      4.538930
  N      -5.032089     -1.710156      4.988898
  H      -4.371013     -1.229890      5.623869
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300713039431
  N      -3.509110     -3.571464      1.996666
  C      -3.001328     -4.505935      0.985991
  C      -2.520189     -5.790704      1.649290
  N      -3.463783     -6.206852      2.711658
  C      -4.718784     -6.787211      2.182468
  C      -5.846832     -6.613312      3.194510
  N      -5.788392     -5.275514      3.785720
  Mo     -4.055196     -4.304042      3.751208
  N      -2.571576     -4.900928      4.938442
  C      -1.935379     -6.187934      4.648974
  C      -2.838542     -7.038624      3.764976
  H      -1.745593     -6.765190      5.569445
  H      -0.948489     -6.043437      4.165027
  H      -3.652300     -7.444300      4.380272
  H      -2.281719     -7.887027      3.326141
  H      -6.800521     -6.777671      2.662727
  H      -5.792493     -7.399283      3.973490
  H      -4.969989     -6.227412      1.270769
  H      -4.576590     -7.849330      1.910503
  H      -2.145144     -4.079167      0.437755
  H      -3.775606     -4.729205      0.225599
  H      -1.555323     -5.594244      2.135721
  H      -2.375517     -6.597974      0.907722
  C      -3.826483     -1.905476      0.140161
  C      -3.519947     -2.151459      1.619724
  C      -2.225166     -1.420923      2.093146
  C      -0.940706     -2.065840      1.661813
  C      -0.343947     -3.048623      2.468466
  C       0.810517     -3.711715      2.059721
  C       1.410927     -3.407740      0.829715
  C       2.650985     -4.111053      0.392820
  Cl      4.160351     -3.271540      1.009608
  C       0.831743     -2.413134      0.028884
  C      -0.324572     -1.752511      0.439795
  C      -7.921810     -5.698327      5.036065
  C      -7.065990     -4.713201      4.235796
  C      -7.850685     -4.097686      3.045343
  C      -8.983520     -3.217144      3.493476
  C     -10.323148     -3.594076      3.325624
  C     -11.360831     -2.779398      3.777326
  C     -11.084155     -1.563018      4.414757
  C     -12.190492     -0.691542      4.904003
  Cl    -12.657084     -1.092099      6.633863
  C      -9.745013     -1.183187      4.586703
  C      -8.709401     -1.995592      4.132549
  C      -0.586906     -4.402732      6.405379
  C      -2.072290     -4.172540      6.114605
  C      -2.964049     -4.434068      7.372999
  C      -3.245201     -5.886904      7.617654
  C      -2.374714     -6.704723      8.354480
  C      -2.593105     -8.078540      8.454021
  C      -3.698033     -8.672619      7.828337
  C      -3.905718    -10.146707      7.883203
  Cl     -3.134381    -10.982132      6.438578
  C      -4.597114     -7.853182      7.131947
  C      -4.373644     -6.482607      7.031062
  H      -4.747884     -2.428778     -0.153520
  H      -3.977926     -0.830030     -0.030635
  H      -3.016418     -2.237647     -0.524669
  H      -4.331185     -1.686381      2.199280
  H      -2.272038     -0.380639      1.732776
  H      -2.263593     -1.394305      3.192413
  H      -0.813260     -3.305553      3.420277
  H       1.259067     -4.472314      2.704308
  H       2.757700     -4.125732     -0.697235
  H       2.712719     -5.130832      0.788127
  H       1.298353     -2.154183     -0.924596
  H      -0.760862     -0.978923     -0.196101
  H      -8.814417     -5.186338      5.421850
  H      -8.265015     -6.543553      4.420868
  H      -7.360248     -6.098584      5.892305
  H      -6.811127     -3.877068      4.903116
  H      -7.123884     -3.508400      2.464372
  H      -8.230353     -4.900940      2.393028
  H     -10.554461     -4.539736      2.829237
  H     -12.399488     -3.088637      3.637417
  H     -11.908582      0.366661      4.924992
  H     -13.111030     -0.822452      4.325033
  H      -9.515424     -0.236995      5.082868
  H      -7.670366     -1.685075      4.277150
  H      -0.262996     -3.725066      7.207834
  H       0.026801     -4.191970      5.517729
  H      -0.376433     -5.430963      6.730404
  H      -2.193809     -3.100116      5.894969
  H      -3.913804     -3.902927      7.213095
  H      -2.468388     -3.979063      8.245632
  H      -1.507775     -6.261089      8.849462
  H      -1.895316     -8.703122      9.016711
  H      -4.964120    -10.424207      7.834731
  H      -3.435868    -10.607168      8.758813
  H      -5.474712     -8.296899      6.654688
  H      -5.071163     -5.858382      6.469886
  N      -4.561348     -2.772942      4.530035
  N      -5.051420     -1.712825      4.987545
  H      -4.389097     -1.223037      5.614188
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300746462930
  N      -3.515559     -3.574563      2.006769
  C      -3.008335     -4.509146      0.995539
  C      -2.524927     -5.793271      1.658505
  N      -3.464678     -6.211033      2.723594
  C      -4.719641     -6.794448      2.197535
  C      -5.845801     -6.620097      3.210943
  N      -5.788284     -5.279960      3.797301
  Mo     -4.054621     -4.308876      3.763710
  N      -2.568189     -4.904458      4.948602
  C      -1.930984     -6.190580      4.657106
  C      -2.834295     -7.042316      3.774205
  H      -1.738641     -6.767858      5.576928
  H      -0.945570     -6.043780      4.170947
  H      -3.645619     -7.451247      4.390618
  H      -2.276891     -7.888516      3.332065
  H      -6.800600     -6.787705      2.682351
  H      -5.788430     -7.403651      3.992348
  H      -4.972571     -6.236506      1.285123
  H      -4.575874     -7.856643      1.926665
  H      -2.153747     -4.082029      0.445109
  H      -3.784249     -4.732989      0.236879
  H      -1.558596     -5.595802      2.141693
  H      -2.381649     -6.600260      0.916346
  C      -3.843422     -1.912850      0.147788
  C      -3.534723     -2.155700      1.627392
  C      -2.241648     -1.419951      2.097982
  C      -0.955778     -2.061649      1.665172
  C      -0.354878     -3.043087      2.470839
  C       0.800597     -3.702710      2.059384
  C       1.398347     -3.395674      0.828814
  C       2.640073     -4.094680      0.389435
  Cl      4.147641     -3.251691      1.005870
  C       0.815473     -2.402369      0.029437
  C      -0.342487     -1.745680      0.442595
  C      -7.924762     -5.689762      5.045262
  C      -7.067650     -4.712974      4.236226
  C      -7.850318     -4.110783      3.037353
  C      -8.978106     -3.219092      3.476462
  C     -10.319846     -3.594421      3.322703
  C     -11.352288     -2.770660      3.769773
  C     -11.068243     -1.546190      4.388026
  C     -12.169193     -0.666373      4.874500
  Cl    -12.620388     -1.041810      6.613968
  C      -9.726997     -1.166766      4.544161
  C      -8.696684     -1.988486      4.094596
  C      -0.581519     -4.400461      6.408429
  C      -2.069324     -4.176002      6.124377
  C      -2.954983     -4.443374      7.386062
  C      -3.236319     -5.897299      7.623700
  C      -2.364015     -6.719956      8.353313
  C      -2.582662     -8.094115      8.444463
  C      -3.689513     -8.684013      7.817979
  C      -3.895598    -10.158882      7.862177
  Cl     -3.126261    -10.978881      6.407805
  C      -4.590823     -7.859754      7.130464
  C      -4.367131     -6.488577      7.037411
  H      -4.763633     -2.439141     -0.144333
  H      -3.998659     -0.838126     -0.024108
  H      -3.033224     -2.243529     -0.517565
  H      -4.346752     -1.692020      2.207102
  H      -2.292216     -0.379952      1.737423
  H      -2.278068     -1.392234      3.197275
  H      -0.821106     -3.301870      3.423703
  H       1.252600     -4.462922      2.701980
  H       2.745874     -4.107579     -0.700705
  H       2.704959     -5.114864      0.783228
  H       1.279982     -2.141020     -0.924366
  H      -0.782770     -0.973889     -0.192703
  H      -8.820457     -5.175849      5.421084
  H      -8.262266     -6.544047      4.439479
  H      -7.365018     -6.076839      5.908637
  H      -6.815444     -3.869479      4.895075
  H      -7.122545     -3.531600      2.447464
  H      -8.234287     -4.920011      2.395246
  H     -10.556858     -4.546532      2.841608
  H     -12.392501     -3.079569      3.641245
  H     -11.886022      0.391701      4.877746
  H     -13.095150     -0.804525      4.305971
  H      -9.491509     -0.213909      5.024483
  H      -7.656167     -1.677069      4.226190
  H      -0.257008     -3.723377      7.211199
  H       0.027450     -4.184673      5.518739
  H      -0.364542     -5.428406      6.729858
  H      -2.196419     -3.104090      5.906072
  H      -3.905538     -3.912232      7.230426
  H      -2.457850     -3.991929      8.259511
  H      -1.496059     -6.279394      8.849164
  H      -1.883131     -8.722205      9.001049
  H      -4.953790    -10.437174      7.813485
  H      -3.423476    -10.625693      8.733108
  H      -5.470428     -8.300706      6.654368
  H      -5.065671     -5.860396      6.481797
  N      -4.563573     -2.779184      4.543703
  N      -5.053016     -1.716398      4.995957
  H      -4.405678     -1.243865      5.650689
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300757288202
  N      -3.515579     -3.574541      2.007258
  C      -3.009902     -4.509936      0.995971
  C      -2.526642     -5.794133      1.658744
  N      -3.464707     -6.211452      2.725236
  C      -4.720462     -6.794590      2.201364
  C      -5.844824     -6.619095      3.216418
  N      -5.785719     -5.278278      3.801015
  Mo     -4.051290     -4.308733      3.765793
  N      -2.564905     -4.905835      4.949922
  C      -1.928431     -6.191810      4.656563
  C      -2.832685     -7.043037      3.774351
  H      -1.734374     -6.769916      5.575415
  H      -0.944094     -6.044132      4.168434
  H      -3.643075     -7.452642      4.391553
  H      -2.275844     -7.888665      3.330443
  H      -6.800500     -6.786914      2.689565
  H      -5.786334     -7.401884      3.998497
  H      -4.973984     -6.237224      1.288742
  H      -4.577474     -7.857001      1.930780
  H      -2.155772     -4.083880      0.443974
  H      -3.787283     -4.733427      0.238644
  H      -1.559181     -5.597307      2.140020
  H      -2.385130     -6.601100      0.916150
  C      -3.846590     -1.915747      0.145649
  C      -3.538865     -2.156592      1.625774
  C      -2.247083     -1.417927      2.095908
  C      -0.960434     -2.059281      1.664447
  C      -0.358846     -3.039020      2.471687
  C       0.797230     -3.697924      2.061003
  C       1.394930     -3.391636      0.830250
  C       2.637701     -4.089814      0.392126
  Cl      4.144069     -3.242099      1.004803
  C       0.811429     -2.400179      0.029288
  C      -0.347482     -1.744328      0.441554
  C      -7.923889     -5.682506      5.046846
  C      -7.065066     -4.708443      4.236278
  C      -7.846297     -4.109346      3.034907
  C      -8.974708     -3.217128      3.471812
  C     -10.316118     -3.594787      3.321520
  C     -11.348940     -2.771472      3.768467
  C     -11.065543     -1.545133      4.383105
  C     -12.166966     -0.666668      4.871036
  Cl    -12.613260     -1.041430      6.611874
  C      -9.724587     -1.162816      4.534837
  C      -8.693917     -1.984108      4.085347
  C      -0.578581     -4.403470      6.409409
  C      -2.066789     -4.179073      6.126456
  C      -2.952014     -4.447977      7.387983
  C      -3.233975     -5.902028      7.624006
  C      -2.362456     -6.725472      8.353634
  C      -2.582762     -8.099275      8.444867
  C      -3.690368     -8.688022      7.818738
  C      -3.897723    -10.162872      7.863773
  Cl     -3.140202    -10.980748      6.402247
  C      -4.590789     -7.862817      7.131248
  C      -4.365366     -6.492024      7.037532
  H      -4.766670     -2.442262     -0.146547
  H      -4.001918     -0.841308     -0.027685
  H      -3.035944     -2.247317     -0.518617
  H      -4.352117     -1.693368      2.204231
  H      -2.298639     -0.378415      1.734207
  H      -2.283651     -1.388801      3.195157
  H      -0.824288     -3.296713      3.425150
  H       1.250193     -4.457024      2.704218
  H       2.742933     -4.106063     -0.698002
  H       2.704438     -5.108613      0.789191
  H       1.275960     -2.139218     -0.924559
  H      -0.788827     -0.974287     -0.195078
  H      -8.819910     -5.167430      5.420152
  H      -8.260386     -6.538547      4.443070
  H      -7.365120     -6.067050      5.911981
  H      -6.813522     -3.863203      4.893129
  H      -7.118823     -3.530779      2.444011
  H      -8.229312     -4.919872      2.393929
  H     -10.552451     -4.548609      2.843515
  H     -12.388847     -3.082443      3.642576
  H     -11.885634      0.391890      4.872562
  H     -13.094042     -0.807121      4.304928
  H      -9.489633     -0.208236      5.011942
  H      -7.653739     -1.670267      4.213807
  H      -0.253207     -3.727704      7.212928
  H       0.029401     -4.186155      5.519425
  H      -0.361065     -5.431920      6.728820
  H      -2.194448     -3.107136      5.908831
  H      -3.902984     -3.917810      7.230928
  H      -2.456435     -3.996492      8.262108
  H      -1.494309     -6.285566      8.849691
  H      -1.883874     -8.727828      9.001750
  H      -4.956510    -10.440168      7.822851
  H      -3.419524    -10.630166      8.731048
  H      -5.471218     -8.303316      6.656282
  H      -5.062886     -5.862845      6.481756
  N      -4.560364     -2.779077      4.546768
  N      -5.050056     -1.715440      4.996505
  H      -4.411269     -1.250633      5.664861
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300763257445
  N      -3.515852     -3.574217      2.005765
  C      -3.010293     -4.510058      0.994947
  C      -2.526876     -5.793900      1.658162
  N      -3.464567     -6.210848      2.725024
  C      -4.720773     -6.793722      2.202065
  C      -5.844291     -6.617494      3.217987
  N      -5.783838     -5.276611      3.802439
  Mo     -4.049374     -4.307592      3.765835
  N      -2.564224     -4.906169      4.950738
  C      -1.927577     -6.191691      4.655894
  C      -2.832028     -7.042606      3.773725
  H      -1.732477     -6.770652      5.573969
  H      -0.943792     -6.043063      4.166844
  H      -3.642021     -7.452673      4.391182
  H      -2.275187     -7.887840      3.329020
  H      -6.800324     -6.784770      2.691652
  H      -5.785651     -7.400259      4.000002
  H      -4.974431     -6.236830      1.289194
  H      -4.578277     -7.856331      1.931823
  H      -2.156208     -4.084493      0.442443
  H      -3.787986     -4.733906      0.238012
  H      -1.559175     -5.596957      2.138966
  H      -2.385559     -6.601058      0.915671
  C      -3.849349     -1.917436      0.142558
  C      -3.542077     -2.156742      1.623042
  C      -2.251541     -1.415488      2.092933
  C      -0.964219     -2.056812      1.663232
  C      -0.362102     -3.034202      2.472788
  C       0.794248     -3.693443      2.063388
  C       1.391585     -3.389805      0.831856
  C       2.634752     -4.088455      0.395367
  Cl      4.140805     -3.235052      1.000837
  C       0.807595     -2.400617      0.028487
  C      -0.351689     -1.744472      0.439514
  C      -7.922835     -5.677919      5.048410
  C      -7.062873     -4.705375      4.237051
  C      -7.843171     -4.107266      3.034684
  C      -8.971866     -3.214615      3.470259
  C     -10.313194     -3.593135      3.321607
  C     -11.346072     -2.769232      3.767479
  C     -11.062677     -1.541539      4.379354
  C     -12.164095     -0.662527      4.866398
  Cl    -12.611203     -1.036743      6.607188
  C      -9.721762     -1.158389      4.529373
  C      -8.691041     -1.980205      4.080939
  C      -0.579814     -4.404909      6.412801
  C      -2.068036     -4.181311      6.128984
  C      -2.954229     -4.453103      7.388931
  C      -3.233588     -5.907880      7.624046
  C      -2.361109     -6.729523      8.354455
  C      -2.579652     -8.103606      8.446655
  C      -3.686204     -8.694284      7.820714
  C      -3.891799    -10.169416      7.868055
  Cl     -3.147076    -10.986366      6.399626
  C      -4.587173     -7.870901      7.131772
  C      -4.363617     -6.499968      7.036942
  H      -4.769384     -2.444140     -0.149585
  H      -4.004704     -0.843189     -0.031926
  H      -3.038399     -2.249695     -0.520968
  H      -4.356538     -1.694373      2.200538
  H      -2.303759     -0.376550      1.729675
  H      -2.288703     -1.384754      3.192121
  H      -0.827023     -3.289764      3.427037
  H       1.247803     -4.450903      2.708160
  H       2.738269     -4.110468     -0.694836
  H       2.703595     -5.104996      0.797848
  H       1.271918     -2.141492     -0.925963
  H      -0.793581     -0.976260     -0.198956
  H      -8.818264     -5.161639      5.421450
  H      -8.260123     -6.534114      4.445317
  H      -7.364425     -6.062351      5.913858
  H      -6.811086     -3.859476      4.892962
  H      -7.115716     -3.528931      2.443501
  H      -8.225622     -4.918341      2.394017
  H     -10.549389     -4.548066      2.845717
  H     -12.385942     -3.080819      3.642689
  H     -11.882399      0.395938      4.867700
  H     -13.091005     -0.802921      4.299993
  H      -9.486899     -0.202629      5.004210
  H      -7.650893     -1.665778      4.208203
  H      -0.255009     -3.730312      7.217518
  H       0.028268     -4.185814      5.523288
  H      -0.361929     -5.433853      6.730489
  H      -2.196506     -3.109147      5.912827
  H      -3.906423     -3.925607      7.229783
  H      -2.461493     -4.000488      8.264032
  H      -1.493817     -6.287873      8.850491
  H      -1.880119     -8.730666      9.004473
  H      -4.950630    -10.447938      7.837123
  H      -3.405070    -10.635309      8.731314
  H      -5.466649     -8.313456      6.656888
  H      -5.061453     -5.871987      6.480196
  N      -4.559521     -2.778879      4.548294
  N      -5.051516     -1.716099      4.997021
  H      -4.421153     -1.257387      5.677499
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300766817750
  N      -3.514982     -3.572879      2.003064
  C      -3.009353     -4.508749      0.992597
  C      -2.526413     -5.792705      1.655895
  N      -3.464555     -6.209144      2.722573
  C      -4.721243     -6.791078      2.199689
  C      -5.844105     -6.614665      3.216462
  N      -5.782267     -5.274353      3.802044
  Mo     -4.047709     -4.305684      3.763934
  N      -2.564327     -4.906535      4.949754
  C      -1.927749     -6.191722      4.653528
  C      -2.832616     -7.041783      3.771035
  H      -1.732104     -6.771553      5.570922
  H      -0.944232     -6.042664      4.164010
  H      -3.642711     -7.451669      4.388431
  H      -2.276102     -7.887006      3.325863
  H      -6.800423     -6.780778      2.690281
  H      -5.785530     -7.398126      3.997730
  H      -4.974972     -6.233814      1.287084
  H      -4.579321     -7.853671      1.929050
  H      -2.154745     -4.083573      0.440526
  H      -3.786695     -4.732529      0.235284
  H      -1.558734     -5.596337      2.136951
  H      -2.385312     -6.599864      0.913341
  C      -3.849604     -1.916855      0.139254
  C      -3.542594     -2.155594      1.619951
  C      -2.252813     -1.412783      2.089864
  C      -0.965186     -2.054798      1.662133
  C      -0.363605     -3.030531      2.473936
  C       0.792513     -3.691201      2.066113
  C       1.390068     -3.390750      0.833948
  C       2.632838     -4.091250      0.399243
  Cl      4.139462     -3.234023      0.997844
  C       0.806735     -2.402964      0.028315
  C      -0.352258     -1.745377      0.437858
  C      -7.921162     -5.675435      5.048469
  C      -7.060835     -4.702786      4.237549
  C      -7.840729     -4.103635      3.035506
  C      -8.970592     -3.212431      3.471135
  C     -10.311482     -3.592365      3.322206
  C     -11.345303     -2.769389      3.767705
  C     -11.063218     -1.541346      4.379500
  C     -12.165585     -0.663047      4.865739
  Cl    -12.615719     -1.039790      6.605262
  C      -9.722731     -1.157057      4.530136
  C      -8.691050     -1.977898      4.082089
  C      -0.580880     -4.407405      6.414054
  C      -2.068802     -4.183239      6.129296
  C      -2.956465     -4.456077      7.387750
  C      -3.233734     -5.911184      7.623904
  C      -2.360914     -6.730617      8.356213
  C      -2.578084     -8.104888      8.450499
  C      -3.683475     -8.697675      7.824719
  C      -3.887974    -10.172926      7.875452
  Cl     -3.153347    -10.991977      6.403302
  C      -4.584555     -7.876447      7.133247
  C      -4.362413     -6.505541      7.036366
  H      -4.769506     -2.443683     -0.153105
  H      -4.005011     -0.842689     -0.035644
  H      -3.038301     -2.249246     -0.523773
  H      -4.357883     -1.693959      2.196867
  H      -2.305013     -0.374471      1.724858
  H      -2.290878     -1.380442      3.188957
  H      -0.828775     -3.283881      3.428637
  H       1.245656     -4.447479      2.712584
  H       2.734711     -4.118947     -0.690996
  H       2.702639     -5.105632      0.806949
  H       1.271230     -2.146106     -0.926665
  H      -0.793560     -0.978233     -0.202308
  H      -8.815638     -5.158645      5.423051
  H      -8.259948     -6.530418      4.444480
  H      -7.362416     -6.061772      5.912871
  H      -6.808444     -3.857225      4.893682
  H      -7.113384     -3.523823      2.445656
  H      -8.221872     -4.914258      2.393449
  H     -10.546596     -4.547561      2.846307
  H     -12.384845     -3.081935      3.642548
  H     -11.883929      0.395415      4.869020
  H     -13.091482     -0.802744      4.297502
  H      -9.488892     -0.201044      5.004998
  H      -7.651214     -1.662885      4.210340
  H      -0.256125     -3.733891      7.219652
  H       0.027612     -4.187627      5.524966
  H      -0.363811     -5.436891      6.730553
  H      -2.196769     -3.110764      5.914201
  H      -3.909533     -3.930836      7.226366
  H      -2.466021     -4.001649      8.263228
  H      -1.494536     -6.287117      8.852190
  H      -1.878414     -8.730307      9.009997
  H      -4.946822    -10.452221      7.852701
  H      -3.394738    -10.636678      8.736175
  H      -5.462862     -8.320966      6.658001
  H      -5.060131     -5.879062      6.477787
  N      -4.558109     -2.777765      4.548073
  N      -5.051920     -1.716397      4.997802
  H      -4.425923     -1.261008      5.684519
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300767688911
  N      -3.514680     -3.572264      2.002090
  C      -3.008641     -4.508023      0.991885
  C      -2.525912     -5.792027      1.655318
  N      -3.464478     -6.208234      2.721808
  C      -4.721294     -6.789881      2.198674
  C      -5.844054     -6.613644      3.215686
  N      -5.781881     -5.273698      3.802080
  Mo     -4.047394     -4.304779      3.763201
  N      -2.565089     -4.906592      4.949788
  C      -1.928209     -6.191556      4.653212
  C      -2.833042     -7.041321      3.770367
  H      -1.732619     -6.771598      5.570499
  H      -0.944606     -6.042377      4.163909
  H      -3.643347     -7.451032      4.387574
  H      -2.276581     -7.886607      3.325257
  H      -6.800439     -6.779243      2.689466
  H      -5.785526     -7.397591      3.996475
  H      -4.975138     -6.232265      1.286319
  H      -4.579376     -7.852379      1.927706
  H      -2.153625     -4.082864      0.440374
  H      -3.785407     -4.731907      0.234026
  H      -1.558381     -5.595897      2.136748
  H      -2.384761     -6.599208      0.912809
  C      -3.850372     -1.916893      0.137991
  C      -3.542936     -2.155053      1.618737
  C      -2.253455     -1.411309      2.088164
  C      -0.965708     -2.053787      1.661599
  C      -0.364474     -3.028533      2.474801
  C       0.791451     -3.690252      2.068016
  C       1.389134     -3.391936      0.835400
  C       2.631488     -4.093775      0.401751
  Cl      4.138683     -3.234536      0.996071
  C       0.806226     -2.404954      0.028389
  C      -0.352449     -1.746282      0.436958
  C      -7.920561     -5.674941      5.048913
  C      -7.060340     -4.702219      4.238011
  C      -7.840087     -4.102507      3.036146
  C      -8.970224     -3.211666      3.471722
  C     -10.311048     -3.592154      3.323384
  C     -11.345010     -2.769152      3.768509
  C     -11.063157     -1.540543      4.379354
  C     -12.165663     -0.661926      4.864711
  Cl    -12.617432     -1.038582      6.603869
  C      -9.722770     -1.155901      4.529703
  C      -8.690917     -1.976780      4.082034
  C      -0.582060     -4.407982      6.415167
  C      -2.069779     -4.183643      6.129860
  C      -2.958272     -4.457010      7.387481
  C      -3.234020     -5.912394      7.624025
  C      -2.360684     -6.730774      8.356796
  C      -2.576457     -8.105344      8.451150
  C      -3.680927     -8.699305      7.824942
  C      -3.884101    -10.174739      7.876085
  Cl     -3.153438    -10.993722      6.402039
  C      -4.582523     -7.879147      7.132778
  C      -4.361788     -6.508058      7.035935
  H      -4.769944     -2.444403     -0.154167
  H      -4.006474     -0.842855     -0.037115
  H      -3.038858     -2.248887     -0.525007
  H      -4.358451     -1.693777      2.195606
  H      -2.305747     -0.373522      1.721705
  H      -2.291948     -1.377600      3.187191
  H      -0.829871     -3.280480      3.429769
  H       1.244251     -4.445746      2.715656
  H       2.732274     -4.124958     -0.688509
  H       2.701744     -5.106838      0.812622
  H       1.270771     -2.149667     -0.927000
  H      -0.793288     -0.979746     -0.204278
  H      -8.814506     -5.157967      5.424516
  H      -8.260266     -6.529292      4.444507
  H      -7.361367     -6.062270      5.912584
  H      -6.807601     -3.856726      4.894115
  H      -7.112497     -3.522202      2.447099
  H      -8.220810     -4.912828      2.393438
  H     -10.546022     -4.547717      2.848142
  H     -12.384499     -3.082081      3.643819
  H     -11.883654      0.396439      4.868287
  H     -13.091120     -0.801289      4.295664
  H      -9.489044     -0.199516      5.003890
  H      -7.651123     -1.661611      4.210251
  H      -0.257665     -3.735013      7.221354
  H       0.026785     -4.187650      5.526448
  H      -0.365258     -5.437725      6.731024
  H      -2.197517     -3.111022      5.915273
  H      -3.911821     -3.932972      7.225156
  H      -2.468979     -4.001664      8.263180
  H      -1.494963     -6.286310      8.853072
  H      -1.876443     -8.730056      9.011006
  H      -4.942777    -10.454967      7.856766
  H      -3.387747    -10.637865      8.735369
  H      -5.459958     -8.324650      6.656829
  H      -5.059806     -5.882306      6.476906
  N      -4.557951     -2.777197      4.547974
  N      -5.052612     -1.716559      4.998457
  H      -4.428235     -1.262723      5.687718
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655533-Pev6/orca E -7204.300768263274
  N      -3.514300     -3.571747      2.001450
  C      -3.008075     -4.507391      0.991298
  C      -2.525751     -5.791633      1.654642
  N      -3.464611     -6.207682      2.720987
  C      -4.721513     -6.788989      2.197563
  C      -5.844219     -6.613004      3.214698
  N      -5.781904     -5.273359      3.801743
  Mo     -4.047325     -4.304343      3.762428
  N      -2.565726     -4.906873      4.949413
  C      -1.928790     -6.191788      4.652702
  C      -2.833610     -7.041221      3.769496
  H      -1.733473     -6.771932      5.569983
  H      -0.945038     -6.042691      4.163706
  H      -3.644150     -7.450764      4.386471
  H      -2.277283     -7.886584      3.324399
  H      -6.800689     -6.778252      2.688526
  H      -5.785704     -7.397340      3.995119
  H      -4.975409     -6.230851      1.285537
  H      -4.579640     -7.851357      1.926128
  H      -2.152726     -4.082275      0.440244
  H      -3.784451     -4.731100      0.233001
  H      -1.558265     -5.595918      2.136311
  H      -2.384797     -6.598757      0.912057
  C      -3.850523     -1.916671      0.137235
  C      -3.542718     -2.154561      1.617971
  C      -2.253261     -1.410458      2.086999
  C      -0.965494     -2.053399      1.661313
  C      -0.364815     -3.027784      2.475368
  C       0.791032     -3.690197      2.069456
  C       1.389221     -3.392997      0.836805
  C       2.631363     -4.095693      0.404027
  Cl      4.138830     -3.235693      0.996591
  C       0.806909     -2.406296      0.028982
  C      -0.351610     -1.746903      0.436685
  C      -7.920305     -5.674998      5.048650
  C      -7.060339     -4.702034      4.237839
  C      -7.840140     -4.101868      3.036197
  C      -8.970419     -3.211415      3.472067
  C     -10.311183     -3.592394      3.324280
  C     -11.345250     -2.769710      3.769670
  C     -11.063630     -1.540909      4.380290
  C     -12.166273     -0.662524      4.865730
  Cl    -12.618274     -1.039576      6.604744
  C      -9.723338     -1.155840      4.530229
  C      -8.691357     -1.976434      4.082273
  C      -0.582453     -4.408596      6.414759
  C      -2.070071     -4.183867      6.129484
  C      -2.958830     -4.456836      7.386973
  C      -3.234080     -5.912207      7.624203
  C      -2.360701     -6.730134      8.357363
  C      -2.576002     -8.104796      8.451825
  C      -3.680053     -8.699235      7.825338
  C      -3.882694    -10.174743      7.876522
  Cl     -3.152278    -10.993857      6.402487
  C      -4.581826     -7.879507      7.132816
  C      -4.361536     -6.508363      7.035929
  H      -4.769817     -2.444728     -0.154766
  H      -4.007214     -0.842721     -0.037871
  H      -3.038893     -2.248232     -0.525846
  H      -4.358174     -1.693356      2.194958
  H      -2.305483     -0.373062      1.719458
  H      -2.292054     -1.375684      3.185970
  H      -0.830638     -3.278985      3.430324
  H       1.243344     -4.445355      2.717823
  H       2.731893     -4.128657     -0.686206
  H       2.701579     -5.108092      0.816518
  H       1.271803     -2.151836     -0.926459
  H      -0.791906     -0.980602     -0.205204
  H      -8.814082     -5.158167      5.424842
  H      -8.260325     -6.529033      4.443960
  H      -7.360734     -6.062800      5.911859
  H      -6.807476     -3.856614      4.894013
  H      -7.112382     -3.521143      2.447787
  H      -8.220657     -4.911862      2.392974
  H     -10.546036     -4.548062      2.849201
  H     -12.384671     -3.083031      3.645447
  H     -11.884349      0.395858      4.869590
  H     -13.091640     -0.801819      4.296520
  H      -9.489709     -0.199373      5.004285
  H      -7.651631     -1.660978      4.210294
  H      -0.258090     -3.735928      7.221211
  H       0.026494     -4.188035      5.526177
  H      -0.365819     -5.438457      6.730292
  H      -2.197432     -3.111209      5.914889
  H      -3.912492     -3.933172      7.224258
  H      -2.469830     -4.000866      8.262538
  H      -1.495291     -6.285333      8.853869
  H      -1.875974     -8.729253      9.011929
  H      -4.941275    -10.455350      7.857647
  H      -3.385859    -10.637636      8.735660
  H      -5.458931     -8.325274      6.656527
  H      -5.059601     -5.882906      6.476637
  N      -4.557710     -2.776891      4.547569
  N      -5.052490     -1.716645      4.998923
  H      -4.428048     -1.263372      5.688483
