151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.883933690656
  N      -3.537646     -3.370520      2.187144
  C      -4.070455     -4.113051      1.073984
  C      -3.581458     -5.557639      1.170992
  N      -3.852185     -6.071169      2.513239
  C      -5.115326     -6.798249      2.575371
  C      -5.702052     -6.626536      3.983076
  N      -5.849049     -5.217388      4.258857
  Mo     -4.027274     -4.376693      3.893877
  N      -2.268489     -5.125330      4.599320
  C      -1.685136     -5.956788      3.569268
  C      -2.743857     -6.895244      2.985536
  H      -0.839625     -6.555604      3.923026
  H      -1.311008     -5.312643      2.758928
  H      -3.105408     -7.549530      3.780996
  H      -2.337600     -7.521260      2.176553
  H      -6.640107     -7.190003      4.037224
  H      -5.016354     -7.085162      4.714921
  H      -5.815258     -6.347699      1.867365
  H      -4.981400     -7.858973      2.312357
  H      -3.768999     -3.723332      0.095926
  H      -5.179046     -4.103253      1.074465
  H      -2.501696     -5.545849      1.010852
  H      -4.041601     -6.191451      0.400256
  C      -3.683590      4.359358      0.425741
  C      -3.962310      2.863243      0.507353
  C      -5.126089      2.549718      1.443453
  C      -5.390460      1.046898      1.548450
  N      -4.226099      0.282182      1.965205
  C      -3.887248      0.481818      3.356222
  C      -2.508464     -0.102268      3.637399
  C      -2.332995     -1.550378      3.169516
  C      -3.129632     -1.993991      1.926083
  C      -2.245991     -1.878399      0.648099
  C      -1.078471     -2.889668      0.617522
  C       0.174525     -2.093747      0.231261
  C      -0.377405     -0.848041     -0.457633
  C      -1.593104     -0.512722      0.401422
  C      -4.406126     -1.134341      1.730310
  C     -10.143268      0.912849      5.712054
  C     -10.046065      0.788534      4.195114
  C      -9.857300     -0.651294      3.710530
  C      -8.451407     -1.185751      3.985048
  N      -8.348818     -2.614841      3.757505
  C      -8.533153     -2.969267      2.359327
  C      -8.082185     -4.409608      2.117629
  C      -8.232035     -5.203599      3.407435
  C      -7.192766     -4.716317      4.455374
  C      -7.784286     -4.994703      5.879060
  C      -6.788621     -4.746122      7.025542
  C      -7.163966     -5.720707      8.157183
  C      -8.450699     -6.403104      7.688034
  C      -8.303088     -6.407657      6.169910
  C      -7.122315     -3.176980      4.284773
  C      -2.421957     -1.335335     11.038255
  C      -3.169711     -2.621463     11.374242
  C      -2.674169     -3.837404     10.587222
  C      -3.109939     -3.807429      9.121087
  N      -2.399114     -4.786681      8.314558
  C      -2.822705     -6.146078      8.578507
  C      -1.918285     -7.110521      7.825584
  C      -2.017565     -6.844165      6.331447
  C      -1.726916     -5.372993      5.931243
  C      -0.193688     -5.063414      5.965980
  C       0.169155     -3.852505      5.085836
  C       1.359857     -3.193545      5.773253
  C       1.014673     -3.337835      7.249848
  C       0.420106     -4.745623      7.350832
  C      -2.505537     -4.471105      6.898567
  H      -2.853213      4.556064     -0.248640
  H      -3.429679      4.755275      1.406993
  H      -4.558167      4.892920      0.058001
  H      -3.076844      2.339119      0.867949
  H      -4.192495      2.480455     -0.489520
  H      -4.920713      2.969369      2.429913
  H      -6.037676      3.024896      1.072217
  H      -6.247270      0.874625      2.229568
  H      -5.679856      0.681176      0.558802
  H      -4.658391      0.024830      4.014694
  H      -3.866349      1.551053      3.573170
  H      -2.302483     -0.037941      4.709132
  H      -1.784716      0.542178      3.136432
  H      -2.637000     -2.263871      3.942804
  H      -1.273209     -1.725245      2.984519
  H      -2.887419     -2.062081     -0.220320
  H      -1.274157     -3.665448     -0.124849
  H      -0.969206     -3.381418      1.584360
  H       0.728249     -1.800498      1.125042
  H       0.845271     -2.666284     -0.409389
  H       0.345769     -0.033626     -0.499169
  H      -0.686315     -1.088298     -1.477227
  H      -1.250553     -0.068935      1.330325
  H      -2.281394      0.180662     -0.076624
  H      -5.182546     -1.545633      2.411045
  H      -4.765147     -1.275385      0.706677
  H     -10.958533      0.299975      6.090330
  H      -9.222627      0.594902      6.194808
  H     -10.331672      1.946964      5.992398
  H     -10.965463      1.181600      3.755148
  H      -9.218616      1.402019      3.829511
  H     -10.051641     -0.685063      2.637134
  H     -10.578237     -1.304780      4.204943
  H      -7.721727     -0.624520      3.366880
  H      -8.207081     -1.007588      5.035175
  H      -9.597682     -2.871403      2.128322
  H      -7.974699     -2.281300      1.696213
  H      -8.672742     -4.853987      1.313887
  H      -7.032844     -4.425072      1.813973
  H      -8.131497     -6.268866      3.207180
  H      -9.232316     -5.029521      3.805707
  H      -8.632597     -4.308391      5.985278
  H      -5.777177     -4.946456      6.656585
  H      -6.832824     -3.712450      7.373481
  H      -7.300403     -5.208234      9.109574
  H      -6.378851     -6.466820      8.290861
  H      -9.320321     -5.807833      7.972944
  H      -8.567515     -7.403508      8.104159
  H      -9.238352     -6.628740      5.657920
  H      -7.562072     -7.155162      5.890087
  H      -6.952102     -2.717499      5.258358
  H      -6.245045     -2.970669      3.637280
  H      -2.571728     -1.049143     10.000307
  H      -2.774882     -0.520826     11.667295
  H      -1.355039     -1.463165     11.207630
  H      -4.238121     -2.484312     11.189176
  H      -3.044259     -2.826190     12.439981
  H      -1.584195     -3.878993     10.622557
  H      -3.060440     -4.738929     11.065523
  H      -2.872789     -2.822971      8.712075
  H      -4.204759     -3.946802      9.053656
  H      -3.873548     -6.302272      8.265869
  H      -2.753931     -6.334619      9.651146
  H      -0.891376     -6.986354      8.166332
  H      -2.225802     -8.138132      8.035977
  H      -3.046470     -7.051196      6.017048
  H      -1.355827     -7.525835      5.794015
  H       0.320642     -5.943940      5.567769
  H      -0.675564     -3.163877      5.051003
  H       0.396971     -4.146936      4.062750
  H       2.275681     -3.744410      5.548535
  H       1.497218     -2.156626      5.466251
  H       0.266041     -2.593509      7.525911
  H       1.879051     -3.208762      7.901201
  H       1.213609     -5.462839      7.569712
  H      -0.322522     -4.797294      8.140514
  H      -3.556478     -4.530665      6.558209
  H      -2.140554     -3.450515      6.766321
  N      -4.197768     -2.707546      5.206043
  N      -4.308689     -1.621624      6.059719
  H      -3.438459     -1.107480      6.065423
  H      -5.054665     -1.018181      5.741831
  H      -4.513810     -1.947519      6.994274
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.917149245451
  N      -3.506277     -3.311255      2.271187
  C      -4.039615     -4.032128      1.124369
  C      -3.545852     -5.471453      1.184618
  N      -3.825477     -6.021285      2.524317
  C      -5.098493     -6.757901      2.559445
  C      -5.690621     -6.612970      3.960373
  N      -5.833921     -5.195539      4.253740
  Mo     -4.012545     -4.347058      3.953612
  N      -2.269978     -5.128069      4.644825
  C      -1.661060     -5.939484      3.595818
  C      -2.708596     -6.864732      2.987506
  H      -0.819227     -6.545931      3.953774
  H      -1.267898     -5.282383      2.800882
  H      -3.075105     -7.541875      3.766507
  H      -2.300473     -7.469176      2.160692
  H      -6.633821     -7.171980      3.994335
  H      -5.017114     -7.093835      4.691969
  H      -5.794546     -6.292194      1.852072
  H      -4.955507     -7.813162      2.272768
  H      -3.724420     -3.612830      0.159153
  H      -5.147429     -4.019302      1.106526
  H      -2.461691     -5.454291      1.029300
  H      -4.001186     -6.092865      0.398668
  C      -3.867143      4.373286      0.099839
  C      -4.087292      2.872291      0.286164
  C      -5.196452      2.568596      1.295036
  C      -5.417150      1.066939      1.506834
  N      -4.217256      0.347509      1.923731
  C      -3.816544      0.644696      3.282752
  C      -2.414239      0.097019      3.535438
  C      -2.237805     -1.382083      3.161967
  C      -3.086465     -1.922339      1.979195
  C      -2.236018     -1.892146      0.670867
  C      -1.082005     -2.931360      0.664157
  C       0.178660     -2.181373      0.198906
  C      -0.370950     -0.959805     -0.543570
  C      -1.560292     -0.551198      0.328854
  C      -4.381289     -1.086208      1.775159
  C     -10.178192      0.956354      5.734639
  C     -10.066134      0.840305      4.213356
  C      -9.869835     -0.597424      3.715263
  C      -8.465370     -1.137991      3.997486
  N      -8.350456     -2.570312      3.756651
  C      -8.524296     -2.915494      2.346225
  C      -8.057996     -4.353760      2.091156
  C      -8.206912     -5.166044      3.373970
  C      -7.186478     -4.681554      4.443809
  C      -7.776369     -4.977439      5.864626
  C      -6.790809     -4.721585      7.028267
  C      -7.168391     -5.712576      8.154037
  C      -8.446411     -6.410227      7.663612
  C      -8.288079     -6.400866      6.142220
  C      -7.120909     -3.130660      4.286521
  C      -2.452345     -1.461871     11.149998
  C      -3.188002     -2.759931     11.489139
  C      -2.680666     -3.969711     10.695239
  C      -3.113979     -3.930138      9.227999
  N      -2.400106     -4.891448      8.395801
  C      -2.803266     -6.268926      8.628855
  C      -1.892527     -7.202537      7.840102
  C      -2.004826     -6.894787      6.350011
  C      -1.727468     -5.408442      5.986835
  C      -0.189550     -5.079303      5.986737
  C       0.124049     -3.820925      5.142412
  C       1.341776     -3.174603      5.803925
  C       1.071469     -3.390598      7.292598
  C       0.497466     -4.814479      7.358900
  C      -2.515965     -4.537718      6.987350
  H      -3.072738      4.562378     -0.629762
  H      -3.580591      4.843099      1.047551
  H      -4.782399      4.859005     -0.257324
  H      -3.160996      2.398934      0.632257
  H      -4.345746      2.415080     -0.679182
  H      -4.960992      3.057007      2.250173
  H      -6.144485      2.999347      0.944990
  H      -6.243600      0.917279      2.237317
  H      -5.743341      0.628346      0.553556
  H      -4.555419      0.221012      4.005242
  H      -3.806090      1.730586      3.430895
  H      -2.153692      0.241485      4.594292
  H      -1.720831      0.718415      2.957206
  H      -2.487372     -2.024504      4.006370
  H      -1.178036     -1.559190      2.940185
  H      -2.908661     -2.112283     -0.170746
  H      -1.314885     -3.747693     -0.030732
  H      -0.952413     -3.377792      1.656518
  H       0.764426     -1.849408      1.066250
  H       0.828681     -2.803835     -0.426037
  H       0.369013     -0.158927     -0.652489
  H      -0.714234     -1.249401     -1.546001
  H      -1.180491     -0.061109      1.229075
  H      -2.249195      0.138409     -0.166467
  H      -5.136375     -1.474828      2.495478
  H      -4.766994     -1.288939      0.766571
  H     -11.002803      0.337861      6.105871
  H      -9.257917      0.633160      6.231869
  H     -10.370131      1.994342      6.025752
  H     -10.984898      1.239123      3.764214
  H      -9.235129      1.464448      3.854446
  H     -10.056666     -0.622598      2.634348
  H     -10.601203     -1.260560      4.196519
  H      -7.728907     -0.564829      3.389648
  H      -8.225408     -0.967118      5.055793
  H      -9.591106     -2.821777      2.103594
  H      -7.965857     -2.212133      1.692088
  H      -8.640436     -4.796410      1.274760
  H      -7.003465     -4.358303      1.786243
  H      -8.095098     -6.234884      3.167367
  H      -9.216024     -5.013227      3.770830
  H      -8.637193     -4.298493      5.964162
  H      -5.769027     -4.903464      6.670894
  H      -6.847709     -3.684449      7.381190
  H      -7.319660     -5.208744      9.115138
  H      -6.370826     -6.453221      8.293008
  H      -9.330541     -5.823600      7.945746
  H      -8.561489     -7.419134      8.075301
  H      -9.222349     -6.629485      5.618504
  H      -7.535681     -7.146703      5.859671
  H      -6.948268     -2.675837      5.267368
  H      -6.245418     -2.901474      3.642646
  H      -2.611463     -1.170825     10.105755
  H      -2.806393     -0.642841     11.784760
  H      -1.374441     -1.580183     11.307894
  H      -4.265057     -2.632433     11.308766
  H      -3.061102     -2.966301     12.559629
  H      -1.583864     -4.001551     10.730498
  H      -3.057145     -4.885073     11.168149
  H      -2.882606     -2.932802      8.828856
  H      -4.214730     -4.070029      9.157892
  H      -3.860438     -6.431835      8.319984
  H      -2.726086     -6.486238      9.700089
  H      -0.858930     -7.078885      8.181087
  H      -2.187111     -8.243966      8.023040
  H      -3.037447     -7.106006      6.033599
  H      -1.338612     -7.557212      5.782909
  H       0.315909     -5.937203      5.521304
  H      -0.733117     -3.137897      5.178459
  H       0.300205     -4.063625      4.088796
  H       2.257192     -3.705744      5.510052
  H       1.458104     -2.118415      5.533634
  H       0.322645     -2.665812      7.643287
  H       1.967376     -3.274131      7.912707
  H       1.313822     -5.533423      7.501201
  H      -0.198532     -4.918780      8.191136
  H      -3.573248     -4.593103      6.660213
  H      -2.174800     -3.500104      6.877157
  N      -4.227411     -2.804627      5.297467
  N      -4.381635     -1.767388      6.213843
  H      -3.514653     -1.215226      6.270997
  H      -5.146355     -1.144387      5.916928
  H      -4.598607     -2.140626      7.151244
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.936335307087
  N      -3.496472     -3.340197      2.264915
  C      -4.024816     -4.070007      1.089335
  C      -3.537194     -5.510057      1.158599
  N      -3.830520     -6.054303      2.518366
  C      -5.123689     -6.789766      2.557006
  C      -5.713436     -6.622266      3.955417
  N      -5.836434     -5.183761      4.233758
  Mo     -4.010012     -4.342800      3.960948
  N      -2.280482     -5.163902      4.639268
  C      -1.658758     -6.007315      3.594553
  C      -2.712897     -6.923140      2.992428
  H      -0.829665     -6.620696      3.974542
  H      -1.237259     -5.371011      2.794884
  H      -3.094155     -7.592566      3.774830
  H      -2.318046     -7.535755      2.163495
  H      -6.667137     -7.165071      3.991854
  H      -5.054357     -7.110874      4.696717
  H      -5.813057     -6.323918      1.839443
  H      -4.981394     -7.848305      2.277485
  H      -3.691463     -3.652359      0.129655
  H      -5.130741     -4.046759      1.047858
  H      -2.449245     -5.504279      1.012091
  H      -3.991822     -6.141176      0.378267
  C      -3.906432      4.395388      0.121797
  C      -4.102597      2.887404      0.299476
  C      -5.210187      2.551641      1.302995
  C      -5.419388      1.046738      1.508074
  N      -4.215072      0.330392      1.932518
  C      -3.825215      0.625491      3.298877
  C      -2.422285      0.084321      3.563231
  C      -2.236728     -1.393886      3.184879
  C      -3.067140     -1.931255      1.981433
  C      -2.186569     -1.876189      0.686815
  C      -1.009240     -2.899214      0.683331
  C       0.248366     -2.120478      0.241661
  C      -0.312062     -0.896392     -0.493879
  C      -1.522795     -0.517197      0.367892
  C      -4.369825     -1.105442      1.773626
  C     -10.198080      0.970924      5.747810
  C     -10.123081      0.854916      4.221338
  C      -9.939992     -0.583669      3.716437
  C      -8.531370     -1.123757      3.977594
  N      -8.400438     -2.558350      3.736933
  C      -8.582223     -2.911336      2.322095
  C      -8.093233     -4.345982      2.066226
  C      -8.216818     -5.154885      3.355759
  C      -7.200988     -4.653621      4.422868
  C      -7.771380     -4.941264      5.851419
  C      -6.782961     -4.658308      7.013974
  C      -7.149028     -5.644105      8.155380
  C      -8.422880     -6.364513      7.672639
  C      -8.271705     -6.368912      6.147356
  C      -7.155157     -3.095932      4.255990
  C      -2.461238     -1.416958     11.091196
  C      -3.175111     -2.718079     11.476264
  C      -2.646437     -3.945672     10.720835
  C      -3.074349     -3.944300      9.252323
  N      -2.366113     -4.914764      8.422138
  C      -2.764988     -6.295087      8.669945
  C      -1.869265     -7.231413      7.867064
  C      -2.004879     -6.926780      6.374073
  C      -1.728692     -5.441534      6.000231
  C      -0.188471     -5.111022      5.973717
  C       0.113185     -3.847231      5.124154
  C       1.344892     -3.200028      5.764632
  C       1.103603     -3.420200      7.261502
  C       0.531228     -4.848572      7.337243
  C      -2.506030     -4.566598      7.013642
  H      -3.111142      4.608576     -0.608238
  H      -3.628558      4.869043      1.076849
  H      -4.832566      4.873477     -0.234856
  H      -3.164121      2.424833      0.642715
  H      -4.346773      2.426225     -0.673504
  H      -4.985671      3.039813      2.267047
  H      -6.167456      2.977198      0.958025
  H      -6.251107      0.885589      2.234273
  H      -5.739769      0.605001      0.550000
  H      -4.571330      0.192174      4.015328
  H      -3.826409      1.713832      3.454818
  H      -2.171131      0.223840      4.629676
  H      -1.721773      0.715636      2.997019
  H      -2.499211     -2.026279      4.036323
  H      -1.168755     -1.577527      2.985815
  H      -2.840543     -2.091644     -0.172890
  H      -1.219953     -3.714247     -0.026335
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  H       0.818455     -1.785530      1.123629
  H       0.924763     -2.725897     -0.379208
  H       0.417952     -0.078561     -0.585826
  H      -0.638017     -1.178805     -1.509325
  H      -1.162047     -0.029458      1.284391
  H      -2.216463      0.176519     -0.125004
  H      -5.128611     -1.503798      2.487433
  H      -4.749449     -1.305481      0.758540
  H     -11.019022      0.352222      6.143172
  H      -9.262794      0.642415      6.228101
  H     -10.379723      2.012851      6.050843
  H     -11.052675      1.259238      3.790143
  H      -9.299531      1.483298      3.838365
  H     -10.148688     -0.610103      2.635078
  H     -10.668612     -1.249285      4.210315
  H      -7.804921     -0.543805      3.359980
  H      -8.271906     -0.949053      5.035177
  H      -9.654277     -2.832164      2.083547
  H      -8.039108     -2.197022      1.661563
  H      -8.676228     -4.802546      1.253614
  H      -7.039622     -4.336568      1.744627
  H      -8.093688     -6.228751      3.160576
  H      -9.228045     -5.021203      3.764293
  H      -8.642621     -4.268598      5.943766
  H      -5.756315     -4.828063      6.659254
  H      -6.848860     -3.612456      7.353027
  H      -7.303038     -5.132350      9.116498
  H      -6.338680     -6.375548      8.303085
  H      -9.316459     -5.781752      7.951433
  H      -8.531835     -7.372540      8.099360
  H      -9.209652     -6.614127      5.628257
  H      -7.512746     -7.116948      5.866966
  H      -6.972347     -2.632249      5.234990
  H      -6.296198     -2.840443      3.599711
  H      -2.626968     -1.161610     10.031186
  H      -2.826281     -0.574973     11.697922
  H      -1.374908     -1.509548     11.248377
  H      -4.259068     -2.613760     11.292379
  H      -3.050757     -2.886632     12.557428
  H      -1.544501     -3.963309     10.759610
  H      -3.010415     -4.859294     11.216479
  H      -2.845589     -2.949225      8.832782
  H      -4.180838     -4.080618      9.183903
  H      -3.831198     -6.460121      8.377475
  H      -2.674175     -6.508434      9.744427
  H      -0.825906     -7.110509      8.194185
  H      -2.161393     -8.275878      8.056809
  H      -3.044691     -7.140502      6.070543
  H      -1.347463     -7.592905      5.792877
  H       0.306158     -5.971987      5.495443
  H      -0.744876     -3.158659      5.178163
  H       0.262999     -4.085971      4.061522
  H       2.259274     -3.731947      5.451677
  H       1.459614     -2.139821      5.490247
  H       0.356358     -2.694243      7.630282
  H       2.011206     -3.298477      7.870910
  H       1.353887     -5.570060      7.458768
  H      -0.144820     -4.961709      8.190621
  H      -3.572864     -4.621253      6.714625
  H      -2.183154     -3.520096      6.889285
  N      -4.233659     -2.871128      5.234649
  N      -4.410495     -1.837464      6.154367
  H      -3.545257     -1.261376      6.231898
  H      -5.184366     -1.203598      5.855440
  H      -4.636045     -2.201327      7.111406
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.947623834987
  N      -3.504394     -3.368480      2.268373
  C      -4.035012     -4.085105      1.080149
  C      -3.539006     -5.517072      1.131871
  N      -3.830243     -6.073314      2.490993
  C      -5.126904     -6.809709      2.529727
  C      -5.703926     -6.642462      3.926372
  N      -5.817300     -5.199180      4.199779
  Mo     -4.002010     -4.354109      3.956168
  N      -2.289440     -5.197702      4.609886
  C      -1.662827     -6.041666      3.565623
  C      -2.712879     -6.949924      2.961751
  H      -0.838495     -6.653781      3.956400
  H      -1.229128     -5.403863      2.773932
  H      -3.102685     -7.623739      3.736756
  H      -2.326726     -7.555163      2.123526
  H      -6.663685     -7.173683      3.968221
  H      -5.051292     -7.135946      4.669278
  H      -5.813774     -6.339303      1.811962
  H      -4.978723     -7.865453      2.243674
  H      -3.699730     -3.647457      0.129817
  H      -5.139290     -4.058872      1.042930
  H      -2.449854     -5.512324      0.988120
  H      -3.993520     -6.149711      0.352753
  C      -3.876374      4.411745      0.233965
  C      -4.076552      2.902775      0.390884
  C      -5.178611      2.552283      1.394167
  C      -5.403777      1.048971      1.576481
  N      -4.206515      0.312824      1.991785
  C      -3.817405      0.587037      3.364015
  C      -2.422381      0.030272      3.628876
  C      -2.248671     -1.445470      3.230515
  C      -3.072004     -1.948927      2.010021
  C      -2.193471     -1.887419      0.715602
  C      -1.016286     -2.913865      0.698526
  C       0.237087     -2.134491      0.238066
  C      -0.331654     -0.908725     -0.489111
  C      -1.530196     -0.527350      0.388921
  C      -4.372619     -1.120670      1.815678
  C     -10.188266      0.948721      5.774052
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  C      -9.946965     -0.604867      3.737211
  C      -8.535597     -1.140882      3.984940
  N      -8.393618     -2.572719      3.734451
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  C      -7.130791     -5.561021      8.159149
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  C      -7.132302     -3.100531      4.227221
  C      -2.543173     -1.296190     10.967353
  C      -3.228148     -2.604502     11.381298
  C      -2.666777     -3.841933     10.665334
  C      -3.076079     -3.885458      9.193340
  N      -2.358234     -4.867588      8.386005
  C      -2.742359     -6.246575      8.672588
  C      -1.855771     -7.198833      7.879792
  C      -2.006455     -6.925435      6.381538
  C      -1.732937     -5.449870      5.982702
  C      -0.193684     -5.120201      5.953262
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  C       1.362689     -3.224966      5.758970
  C       1.117949     -3.453050      7.254799
  C       0.534390     -4.877922      7.319446
  C      -2.514324     -4.554429      6.970782
  H      -3.085353      4.638259     -0.498479
  H      -3.590313      4.873464      1.194307
  H      -4.803267      4.902105     -0.108632
  H      -3.135046      2.429942      0.717122
  H      -4.324553      2.453296     -0.588484
  H      -4.947584      3.024441      2.366876
  H      -6.136546      2.994212      1.067250
  H      -6.237537      0.884616      2.298896
  H      -5.729698      0.620982      0.612902
  H      -4.572362      0.149154      4.072148
  H      -3.814971      1.673557      3.536763
  H      -2.176220      0.151585      4.699625
  H      -1.710291      0.666220      3.080675
  H      -2.529621     -2.078476      4.079690
  H      -1.180697     -1.648123      3.046082
  H      -2.851856     -2.099181     -0.142524
  H      -1.238000     -3.730084     -0.008130
  H      -0.877481     -3.379356      1.686888
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  H       0.909889     -2.740445     -0.387699
  H       0.397673     -0.090581     -0.594238
  H      -0.672672     -1.189347     -1.501667
  H      -1.156058     -0.040463      1.302322
  H      -2.228499      0.174090     -0.088759
  H      -5.131412     -1.520888      2.529025
  H      -4.757936     -1.307402      0.799338
  H     -11.004929      0.329262      6.181250
  H      -9.248424      0.620825      6.249103
  H     -10.367273      1.990349      6.084223
  H     -11.063899      1.236970      3.823714
  H      -9.314499      1.466596      3.852242
  H     -10.168501     -0.632611      2.657165
  H     -10.672057     -1.274249      4.234892
  H      -7.817046     -0.552547      3.366333
  H      -8.265047     -0.970918      5.041674
  H      -9.665151     -2.841181      2.087888
  H      -8.058434     -2.193505      1.657405
  H      -8.680539     -4.805769      1.238689
  H      -7.043672     -4.331323      1.710894
  H      -8.065435     -6.237390      3.141652
  H      -9.207387     -5.049206      3.755097
  H      -8.626653     -4.267310      5.905064
  H      -5.732875     -4.752505      6.657076
  H      -6.855236     -3.541996      7.304892
  H      -7.299157     -5.030459      9.108653
  H      -6.309823     -6.275143      8.332990
  H      -9.295038     -5.740349      7.940020
  H      -8.489156     -7.313841      8.136247
  H      -9.156248     -6.626971      5.637884
  H      -7.455686     -7.100968      5.901743
  H      -6.925683     -2.635790      5.202518
  H      -6.289301     -2.835821      3.552751
  H      -2.704677     -1.069356      9.898614
  H      -2.930537     -0.443319     11.546549
  H      -1.454356     -1.355364     11.133342
  H      -4.314601     -2.530681     11.188841
  H      -3.115061     -2.740011     12.469189
  H      -1.563692     -3.839228     10.717988
  H      -3.014558     -4.752722     11.180346
  H      -2.854924     -2.898128      8.748795
  H      -4.183536     -4.028932      9.116802
  H      -3.811955     -6.424786      8.398504
  H      -2.640671     -6.431224      9.752324
  H      -0.808128     -7.074546      8.196225
  H      -2.144920     -8.240498      8.092750
  H      -3.049412     -7.147205      6.090576
  H      -1.354720     -7.601479      5.803634
  H       0.292987     -5.982509      5.468580
  H      -0.725927     -3.150586      5.174246
  H       0.261888     -4.083818      4.047889
  H       2.272364     -3.766366      5.443463
  H       1.496711     -2.165078      5.489365
  H       0.374540     -2.723219      7.627881
  H       2.023105     -3.338356      7.870876
  H       1.353310     -5.607374      7.427973
  H      -0.136267     -4.999734      8.177926
  H      -3.586950     -4.621754      6.683791
  H      -2.210738     -3.504935      6.813926
  N      -4.243074     -2.985758      5.166693
  N      -4.456736     -1.983490      6.098592
  H      -3.611831     -1.378021      6.205686
  H      -5.240529     -1.353650      5.809093
  H      -4.686578     -2.354876      7.057217
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.951038796563
  N      -3.478715     -3.382991      2.268372
  C      -4.006880     -4.088035      1.078356
  C      -3.521868     -5.521194      1.125670
  N      -3.828014     -6.078125      2.475228
  C      -5.128355     -6.802868      2.501227
  C      -5.717492     -6.622645      3.889517
  N      -5.816289     -5.178844      4.147899
  Mo     -3.992800     -4.344779      3.950728
  N      -2.309757     -5.225155      4.615284
  C      -1.676856     -6.064524      3.579862
  C      -2.722777     -6.959021      2.951125
  H      -0.866823     -6.683822      3.988440
  H      -1.220276     -5.422797      2.805267
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  H      -2.330017     -7.556311      2.110540
  H      -6.686700     -7.136768      3.929363
  H      -5.082110     -7.118085      4.645010
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  H      -4.982305     -7.860077      2.220382
  H      -3.659663     -3.643310      0.135984
  H      -5.110223     -4.049296      1.039916
  H      -2.432200     -5.527826      0.992617
  H      -3.975121     -6.149063      0.342063
  C      -3.932965      4.358433      0.109174
  C      -4.110321      2.853402      0.304416
  C      -5.187508      2.513441      1.335041
  C      -5.400863      1.014029      1.543994
  N      -4.195641      0.293947      1.961667
  C      -3.795953      0.600105      3.323420
  C      -2.403982      0.042346      3.597450
  C      -2.245420     -1.446538      3.243197
  C      -3.053175     -1.958917      2.022876
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  C       0.267266     -2.098554      0.277331
  C      -0.316095     -0.880473     -0.449660
  C      -1.519212     -0.515823      0.426382
  C      -4.356440     -1.142922      1.820205
  C     -10.177633      0.993116      5.805805
  C     -10.148099      0.852826      4.281977
  C      -9.965557     -0.588651      3.787801
  C      -8.548535     -1.118076      4.012166
  N      -8.408978     -2.547816      3.751598
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  C      -8.207650     -5.139438      3.328017
  C      -7.175600     -4.623769      4.367557
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  C      -7.067162     -5.434502      8.147004
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  C      -8.125638     -6.326389      6.172345
  C      -7.125062     -3.073935      4.184448
  C      -2.650553     -1.363048     11.008913
  C      -3.250919     -2.707674     11.430436
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  C      -3.062314     -3.937654      9.216825
  N      -2.332103     -4.896542      8.396180
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  C      -1.811376     -7.224674      7.865806
  C      -1.995370     -6.939270      6.374829
  C      -1.747887     -5.459854      5.987506
  C      -0.216285     -5.109029      5.947536
  C       0.078500     -3.807420      5.158007
  C       1.331747     -3.208460      5.802273
  C       1.114667     -3.496697      7.290175
  C       0.542001     -4.925032      7.305829
  C      -2.532494     -4.588310      6.986027
  H      -3.159837      4.578921     -0.641349
  H      -3.635783      4.846471      1.051017
  H      -4.870164      4.829813     -0.226694
  H      -3.157361      2.398989      0.619601
  H      -4.370269      2.378182     -0.658094
  H      -4.942489      3.003155      2.293991
  H      -6.153617      2.945046      1.022059
  H      -6.229343      0.853547      2.273492
  H      -5.729389      0.566767      0.591293
  H      -4.549104      0.184496      4.046102
  H      -3.789046      1.689160      3.469635
  H      -2.151692      0.194357      4.661365
  H      -1.690048      0.655511      3.027911
  H      -2.548527     -2.050465      4.104012
  H      -1.179844     -1.671426      3.083145
  H      -2.809819     -2.103612     -0.121859
  H      -1.182306     -3.716710      0.038027
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  H       0.844078     -1.751287      1.150224
  H       0.948503     -2.695586     -0.345445
  H       0.401032     -0.053644     -0.556043
  H      -0.652750     -1.164366     -1.461362
  H      -1.153419     -0.030019      1.342800
  H      -2.224012      0.179948     -0.046817
  H      -5.106581     -1.526166      2.550077
  H      -4.750650     -1.355328      0.813646
  H     -10.983455      0.379562      6.238153
  H      -9.231691      0.675403      6.269836
  H     -10.353090      2.036957      6.104504
  H     -11.091166      1.247083      3.871297
  H      -9.347181      1.486906      3.861733
  H     -10.208798     -0.632140      2.714388
  H     -10.678302     -1.253941      4.305323
  H      -7.841863     -0.523681      3.384385
  H      -8.261330     -0.952840      5.064048
  H      -9.733838     -2.808143      2.149451
  H      -8.146500     -2.153706      1.671330
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  H      -7.125714     -4.284965      1.670184
  H      -8.063559     -6.207078      3.120158
  H      -9.208319     -5.052876      3.776594
  H      -8.619796     -4.269719      5.875142
  H      -5.706602     -4.606659      6.625277
  H      -6.883777     -3.431305      7.241410
  H      -7.254749     -4.888899      9.082704
  H      -6.214668     -6.105359      8.336023
  H      -9.220086     -5.718282      7.938494
  H      -8.344028     -7.244418      8.173055
  H      -9.039395     -6.654095      5.656650
  H      -7.323431     -7.042660      5.932729
  H      -6.873681     -2.604649      5.145475
  H      -6.314807     -2.813846      3.470771
  H      -2.855420     -1.135224      9.950297
  H      -3.062789     -0.536791     11.606037
  H      -1.557037     -1.364283     11.139870
  H      -4.344367     -2.690876     11.275428
  H      -3.097627     -2.845164     12.511979
  H      -1.548013     -3.865504     10.736540
  H      -2.958105     -4.840002     11.184952
  H      -2.862008     -2.942281      8.783743
  H      -4.167198     -4.099402      9.141773
  H      -3.757251     -6.476242      8.456710
  H      -2.539750     -6.466225      9.764753
  H      -0.758875     -7.105522      8.161047
  H      -2.093946     -8.267849      8.074614
  H      -3.040196     -7.171684      6.103054
  H      -1.348869     -7.600494      5.776879
  H       0.266916     -5.944552      5.417023
  H      -0.766245     -3.108869      5.268658
  H       0.191094     -3.990931      4.080741
  H       2.232979     -3.737483      5.448377
  H       1.466028     -2.140990      5.572558
  H       0.373928     -2.788317      7.703623
  H       2.027299     -3.399591      7.895711
  H       1.366696     -5.652495      7.360493
  H      -0.104935     -5.088075      8.172776
  H      -3.609937     -4.689574      6.727754
  H      -2.265485     -3.531295      6.821823
  N      -4.258761     -2.993031      5.136927
  N      -4.507113     -2.006051      6.063535
  H      -3.680494     -1.386364      6.192055
  H      -5.290247     -1.388261      5.763106
  H      -4.752446     -2.378213      7.015258
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.952893994479
  N      -3.475917     -3.400182      2.295832
  C      -3.994626     -4.076950      1.091613
  C      -3.508168     -5.509540      1.113334
  N      -3.830759     -6.093812      2.441418
  C      -5.132028     -6.808450      2.435911
  C      -5.735709     -6.645631      3.818433
  N      -5.829513     -5.207962      4.088940
  Mo     -3.999686     -4.366923      3.960955
  N      -2.348296     -5.294551      4.623582
  C      -1.702583     -6.119380      3.591956
  C      -2.740369     -6.986918      2.914560
  H      -0.913486     -6.754798      4.014422
  H      -1.214165     -5.465590      2.847271
  H      -3.165782     -7.687862      3.643758
  H      -2.333082     -7.563317      2.066421
  H      -6.710443     -7.149496      3.847897
  H      -5.112501     -7.153317      4.575751
  H      -5.788332     -6.319522      1.704069
  H      -4.987401     -7.860999      2.137702
  H      -3.638462     -3.607168      0.165383
  H      -5.098366     -4.036120      1.051987
  H      -2.417372     -5.514969      0.994932
  H      -3.949295     -6.121539      0.310308
  C      -3.941960      4.395341      0.285629
  C      -4.100481      2.887318      0.456782
  C      -5.155253      2.519063      1.498349
  C      -5.362718      1.015624      1.668102
  N      -4.154260      0.288013      2.059359
  C      -3.743705      0.568986      3.422928
  C      -2.361136     -0.013353      3.687477
  C      -2.229168     -1.501737      3.318254
  C      -3.030712     -1.976020      2.083843
  C      -2.141375     -1.899986      0.804711
  C      -0.985105     -2.943140      0.772707
  C       0.267100     -2.189908      0.276928
  C      -0.295727     -0.948340     -0.423026
  C      -1.455524     -0.551511      0.493640
  C      -4.324394     -1.144990      1.898715
  C     -10.207034      0.943332      5.847740
  C     -10.167765      0.818762      4.324908
  C      -9.981562     -0.615903      3.816901
  C      -8.572382     -1.154814      4.058923
  N      -8.430137     -2.574578      3.753275
  C      -8.658029     -2.864516      2.332934
  C      -8.162651     -4.279148      1.998486
  C      -8.207924     -5.152758      3.246417
  C      -7.191384     -4.657841      4.312150
  C      -7.744223     -4.979308      5.731228
  C      -6.842548     -4.563081      6.918125
  C      -7.147398     -5.550854      8.071944
  C      -8.318920     -6.412420      7.568913
  C      -8.110379     -6.439142      6.052719
  C      -7.145347     -3.109889      4.171086
  C      -2.580793     -1.092273     10.799214
  C      -3.187180     -2.406927     11.292990
  C      -2.610854     -3.648644     10.603065
  C      -3.012281     -3.728631      9.132397
  N      -2.314995     -4.752196      8.364228
  C      -2.701550     -6.109030      8.742568
  C      -1.877896     -7.128884      7.965401
  C      -2.048841     -6.914599      6.461695
  C      -1.771163     -5.463784      5.995233
  C      -0.236961     -5.144991      5.916872
  C       0.069673     -3.871109      5.093943
  C       1.359119     -3.300097      5.687249
  C       1.173645     -3.546465      7.184814
  C       0.567358     -4.956975      7.247725
  C      -2.526683     -4.522619      6.942361
  H      -3.184163      4.637978     -0.471505
  H      -3.635140      4.870348      1.229299
  H      -4.887313      4.863225     -0.026584
  H      -3.138260      2.436478      0.743780
  H      -4.372265      2.426866     -0.508305
  H      -4.895856      2.984133      2.464166
  H      -6.126774      2.957152      1.215601
  H      -6.188437      0.830216      2.395050
  H      -5.693677      0.592740      0.706051
  H      -4.499984      0.155973      4.143234
  H      -3.721403      1.654551      3.584489
  H      -2.106929      0.121823      4.751500
  H      -1.637380      0.594358      3.127859
  H      -2.558365     -2.105524      4.169286
  H      -1.168382     -1.749906      3.172219
  H      -2.795388     -2.085654     -0.060629
  H      -1.237207     -3.762271      0.083716
  H      -0.832229     -3.401794      1.759265
  H       0.882140     -1.867188      1.131460
  H       0.907318     -2.805532     -0.368745
  H       0.444530     -0.146583     -0.549160
  H      -0.674599     -1.212335     -1.423930
  H      -1.043566     -0.097512      1.403746
  H      -2.145779      0.178440      0.055558
  H      -5.072685     -1.526765      2.629890
  H      -4.728339     -1.340992      0.893879
  H     -11.017730      0.330623      6.268317
  H      -9.268395      0.615866      6.316230
  H     -10.378883      1.983159      6.157109
  H     -11.105988      1.218854      3.911424
  H      -9.365113      1.456546      3.916819
  H     -10.206306     -0.645957      2.740381
  H     -10.706692     -1.283490      4.311132
  H      -7.849499     -0.541350      3.468295
  H      -8.309445     -1.025455      5.121278
  H      -9.734602     -2.778091      2.128144
  H      -8.140964     -2.113877      1.693787
  H      -8.770921     -4.707768      1.190391
  H      -7.128334     -4.240639      1.622251
  H      -8.045282     -6.207432      2.999464
  H      -9.214523     -5.101814      3.686345
  H      -8.684208     -4.400855      5.789209
  H      -5.786713     -4.625602      6.614829
  H      -7.041603     -3.522948      7.222303
  H      -7.377338     -5.040093      9.016443
  H      -6.270036     -6.187448      8.261928
  H      -9.278487     -5.923396      7.800262
  H      -8.342141     -7.411484      8.024106
  H      -8.990146     -6.793937      5.499895
  H      -7.271922     -7.112938      5.820910
  H      -6.902138     -2.666836      5.144116
  H      -6.333201     -2.828491      3.469994
  H      -2.801510     -0.910035      9.736852
  H      -2.971168     -0.234854     11.363553
  H      -1.486413     -1.099520     10.909680
  H      -4.281846     -2.386255     11.157291
  H      -3.018862     -2.493232     12.376711
  H      -1.510482     -3.632682     10.662284
  H      -2.946001     -4.550727     11.135693
  H      -2.773338     -2.763914      8.655611
  H      -4.120903     -3.852348      9.055166
  H      -3.787668     -6.276987      8.539272
  H      -2.549552     -6.230844      9.822830
  H      -0.822692     -7.050876      8.257770
  H      -2.211058     -8.143900      8.227270
  H      -3.097175     -7.139967      6.200535
  H      -1.417246     -7.620461      5.903228
  H       0.212981     -6.000718      5.391735
  H      -0.747514     -3.143569      5.215962
  H       0.140433     -4.080183      4.018879
  H       2.230832     -3.867258      5.322301
  H       1.525200     -2.245452      5.428019
  H       0.461830     -2.810931      7.597839
  H       2.101896     -3.457544      7.765304
  H       1.373789     -5.704085      7.290192
  H      -0.053580     -5.081914      8.136776
  H      -3.610467     -4.617227      6.701560
  H      -2.239736     -3.484140      6.715908
  N      -4.288768     -3.040014      5.171478
  N      -4.568288     -2.089639      6.119474
  H      -3.757773     -1.462451      6.281775
  H      -5.350908     -1.474063      5.824635
  H      -4.828290     -2.486834      7.054536
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.954278054564
  N      -3.515431     -3.363434      2.289381
  C      -4.072022     -4.046519      1.111004
  C      -3.565789     -5.471698      1.119030
  N      -3.841470     -6.056396      2.451999
  C      -5.134286     -6.776730      2.490155
  C      -5.695882     -6.602153      3.887723
  N      -5.791386     -5.164910      4.137188
  Mo     -3.969805     -4.302617      3.981160
  N      -2.318652     -5.250874      4.605170
  C      -1.690097     -6.063628      3.559677
  C      -2.735015     -6.933775      2.898757
  H      -0.891552     -6.697551      3.965089
  H      -1.218462     -5.402408      2.809385
  H      -3.138711     -7.642044      3.634012
  H      -2.337809     -7.506416      2.043391
  H      -6.666691     -7.107336      3.960212
  H      -5.044095     -7.095684      4.630840
  H      -5.814585     -6.299280      1.772592
  H      -4.992356     -7.831092      2.196704
  H      -3.759591     -3.571391      0.172514
  H      -5.177674     -4.022011      1.121701
  H      -2.478839     -5.462862      0.968870
  H      -4.019479     -6.090203      0.327545
  C      -4.011282      4.385087      0.075266
  C      -4.153418      2.883278      0.300137
  C      -5.184786      2.542356      1.373177
  C      -5.385924      1.043856      1.582767
  N      -4.172533      0.327245      1.977574
  C      -3.743337      0.646020      3.327362
  C      -2.369243      0.049584      3.602901
  C      -2.267285     -1.453509      3.286480
  C      -3.063469     -1.942389      2.058878
  C      -2.171268     -1.895028      0.779432
  C      -1.045154     -2.968792      0.753149
  C       0.215290     -2.265285      0.211284
  C      -0.326396     -1.017811     -0.494970
  C      -1.449212     -0.572653      0.444076
  C      -4.352467     -1.109223      1.865059
  C     -10.168434      1.067682      5.674716
  C     -10.132874      0.860065      4.161932
  C      -9.951797     -0.599475      3.730952
  C      -8.549118     -1.136256      4.008800
  N      -8.409737     -2.564804      3.745756
  C      -8.638048     -2.899492      2.335865
  C      -8.147647     -4.324729      2.048930
  C      -8.177809     -5.158116      3.323670
  C      -7.154012     -4.620262      4.366186
  C      -7.682732     -4.903228      5.802752
  C      -6.780280     -4.418374      6.961228
  C      -7.054038     -5.359690      8.159268
  C      -8.216662     -6.260349      7.707349
  C      -8.014756     -6.354137      6.193678
  C      -7.119899     -3.083455      4.171803
  C      -2.720882     -1.425284     11.101164
  C      -3.248649     -2.809341     11.480483
  C      -2.627138     -3.959808     10.679826
  C      -3.014808     -3.934241      9.202404
  N      -2.291393     -4.890406      8.372728
  C      -2.637034     -6.277180      8.679544
  C      -1.798445     -7.233608      7.840615
  C      -1.961390     -6.930756      6.352223
  C      -1.736024     -5.445921      5.969986
  C      -0.219641     -5.052612      5.930349
  C       0.039512     -3.708254      5.212410
  C       1.312829     -3.148065      5.847521
  C       1.130860     -3.508812      7.320966
  C       0.572976     -4.938635      7.276779
  C      -2.531909     -4.597725      6.965543
  H      -3.268500      4.608746     -0.701904
  H      -3.692984      4.895233      0.996100
  H      -4.965167      4.834590     -0.236598
  H      -3.181906      2.449442      0.581029
  H      -4.440153      2.388585     -0.643098
  H      -4.908895      3.033264      2.320753
  H      -6.162168      2.971785      1.097912
  H      -6.203828      0.872506      2.322385
  H      -5.727422      0.596609      0.635551
  H      -4.499065      0.270841      4.068568
  H      -3.702246      1.735547      3.452906
  H      -2.109106      0.215693      4.660210
  H      -1.637246      0.624810      3.021887
  H      -2.625543     -2.017443      4.153494
  H      -1.211455     -1.732532      3.165381
  H      -2.829963     -2.070945     -0.084481
  H      -1.334239     -3.800008      0.094430
  H      -0.883625     -3.404540      1.748258
  H       0.862476     -1.949644      1.044372
  H       0.817952     -2.912008     -0.439606
  H       0.434272     -0.241888     -0.654651
  H      -0.739542     -1.285060     -1.481090
  H      -0.997904     -0.127726      1.338700
  H      -2.124313      0.177264      0.017349
  H      -5.091825     -1.458664      2.620898
  H      -4.774097     -1.334872      0.874034
  H     -10.980815      0.483118      6.129963
  H      -9.231469      0.762139      6.160170
  H     -10.335334      2.123123      5.927625
  H     -11.069985      1.240728      3.728641
  H      -9.329466      1.472174      3.718266
  H     -10.169179     -0.683356      2.656282
  H     -10.685926     -1.235956      4.251659
  H      -7.815491     -0.543903      3.409369
  H      -8.298236     -0.976081      5.069748
  H      -9.713335     -2.814408      2.125631
  H      -8.115573     -2.173230      1.673288
  H      -8.763514     -4.780192      1.261604
  H      -7.116685     -4.300884      1.660782
  H      -8.005731     -6.216016      3.101854
  H      -9.183154     -5.106082      3.766444
  H      -8.632241     -4.340278      5.853776
  H      -5.725321     -4.478406      6.651926
  H      -7.000155     -3.371230      7.222702
  H      -7.278311     -4.813729      9.084891
  H      -6.161444     -5.972497      8.361555
  H      -9.182303     -5.777307      7.923599
  H      -8.220159     -7.237055      8.208689
  H      -8.884899     -6.755015      5.657618
  H      -7.161693     -7.017119      5.992805
  H      -6.878168     -2.606057      5.127525
  H      -6.310898     -2.823264      3.460100
  H      -2.972483     -1.153172     10.067021
  H      -3.140523     -0.646372     11.751135
  H      -1.625740     -1.384684     11.192313
  H      -4.345379     -2.835560     11.367442
  H      -3.055421     -2.982148     12.549575
  H      -1.528763     -3.909736     10.751693
  H      -2.929416     -4.915609     11.131156
  H      -2.792664     -2.934250      8.797375
  H      -4.120716     -4.076107      9.107178
  H      -3.723603     -6.458689      8.483893
  H      -2.467214     -6.453358      9.749065
  H      -0.746837     -7.167911      8.146475
  H      -2.123324     -8.265810      8.037317
  H      -2.998206     -7.177497      6.065921
  H      -1.300865     -7.580001      5.760335
  H       0.270331     -5.844656      5.346059
  H      -0.797896     -3.018140      5.395620
  H       0.110704     -3.825725      4.123187
  H       2.198530     -3.665093      5.444456
  H       1.453983     -2.074114      5.666148
  H       0.392423     -2.830170      7.780352
  H       2.052795     -3.430796      7.912588
  H       1.402583     -5.660409      7.267789
  H      -0.045763     -5.144275      8.151448
  H      -3.612149     -4.742130      6.730127
  H      -2.303622     -3.535743      6.793179
  N      -4.262336     -2.952986      5.186203
  N      -4.564458     -2.013765      6.135581
  H      -3.780028     -1.351857      6.281765
  H      -5.376609     -1.432303      5.853817
  H      -4.795079     -2.416465      7.075391
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.955040637237
  N      -3.523824     -3.377333      2.301677
  C      -4.071834     -4.054905      1.115427
  C      -3.556667     -5.478522      1.115245
  N      -3.845261     -6.078446      2.438611
  C      -5.140305     -6.794242      2.460905
  C      -5.708802     -6.628594      3.857176
  N      -5.807108     -5.192761      4.115376
  Mo     -3.982923     -4.325736      3.987310
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  C      -5.174304      2.529287      1.326949
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  N      -4.164530      0.321190      1.964789
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  C      -3.002156     -3.896743      9.192579
  N      -2.286584     -4.869330      8.373763
  C      -2.626798     -6.251834      8.704560
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  C       1.273820     -3.130884      5.794599
  C       1.141682     -3.511593      7.269718
  C       0.588222     -4.944666      7.228263
  C      -2.540743     -4.600708      6.964150
  H      -3.272521      4.545810     -0.813600
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  H      -6.153464      2.957515      1.053921
  H      -6.190196      0.880684      2.316715
  H      -5.731199      0.572172      0.630446
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  H      -2.086005      0.242551      4.639431
  H      -1.620024      0.593947      2.982392
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  H      -8.042568     -6.207184      3.052939
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.955936398971
  N      -3.514201     -3.368280      2.313804
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  C      -3.533247     -5.465994      1.113357
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  N      -5.810688     -5.189459      4.096726
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  N      -2.360944     -5.312960      4.624080
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  H      -2.443001     -5.442341      0.989044
  H      -3.959848     -6.071790      0.296488
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  C      -4.158078      2.883129      0.307246
  C      -5.175671      2.538288      1.394711
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  H      -3.289623      4.611992     -0.709555
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  H      -4.454241      2.382615     -0.631544
  H      -4.889681      3.031024      2.339760
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  H      -4.341337     -2.769743     11.359538
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  H      -1.507704     -3.816740     10.754556
  H      -2.908927     -4.825636     11.144082
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  H      -4.099561     -4.004278      9.110170
  H      -3.693647     -6.432224      8.535438
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  H      -0.704859     -7.107005      8.219077
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  H      -2.945925     -7.232768      6.128096
  H      -1.231292     -7.584003      5.849284
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  H      -3.633972     -4.776132      6.764175
  H      -2.357301     -3.536749      6.777419
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.956404892624
  N      -3.515975     -3.357596      2.329139
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  C      -3.561468     -5.460624      1.131391
  N      -3.842874     -6.072055      2.452489
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  N      -5.789284     -5.168978      4.147063
  Mo     -3.960857     -4.297340      4.024780
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  H      -0.921151     -6.779613      4.000140
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  H      -2.473784     -5.439929      0.988627
  H      -4.003738     -6.064629      0.321339
  C      -4.055992      4.366461     -0.004783
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  C      -5.179372      2.541326      1.370095
  C      -5.368831      1.044357      1.606882
  N      -4.141496      0.337486      1.979910
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  N      -2.286192     -4.881300      8.394808
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  C      -1.721583     -7.206967      7.906462
  C      -1.867005     -6.939421      6.408426
  C      -1.725827     -5.448572      5.988113
  C      -0.236404     -4.985022      5.893983
  C      -0.072697     -3.607781      5.210019
  C       1.236396     -3.043548      5.765909
  C       1.167788     -3.447520      7.241556
  C       0.604239     -4.880750      7.211798
  C      -2.551623     -4.617961      6.986535
  H      -3.336080      4.577103     -0.809095
  H      -3.710923      4.894607      0.898181
  H      -5.021922      4.807952     -0.296364
  H      -3.204609      2.439424      0.505309
  H      -4.511379      2.355693     -0.671857
  H      -4.866737      3.045306      2.300715
  H      -6.167651      2.965316      1.122242
  H      -6.163782      0.881393      2.372719
  H      -5.737513      0.584225      0.674894
  H      -4.422818      0.296023      4.082076
  H      -3.644137      1.762945      3.435535
  H      -2.010940      0.268741      4.613100
  H      -1.590328      0.625199      2.942047
  H      -2.620885     -1.954107      4.183197
  H      -1.187767     -1.744999      3.192300
  H      -2.810353     -2.048659     -0.067482
  H      -1.381238     -3.847101      0.136656
  H      -0.859780     -3.414680      1.763095
  H       0.917187     -2.081341      0.958649
  H       0.744302     -3.010850     -0.539032
  H       0.472391     -0.313701     -0.679767
  H      -0.774427     -1.295093     -1.479518
  H      -0.865003     -0.217117      1.381494
  H      -2.034678      0.198640      0.116571
  H      -5.059504     -1.439507      2.664204
  H      -4.765596     -1.341008      0.909239
  H     -10.812773      0.542326      6.232301
  H      -9.058716      0.812041      6.164314
  H     -10.170084      2.180114      5.984160
  H     -11.021534      1.295341      3.827723
  H      -9.276228      1.500022      3.728131
  H     -10.162544     -0.639370      2.712343
  H     -10.678503     -1.179321      4.315982
  H      -7.796787     -0.531818      3.471384
  H      -8.288786     -1.000287      5.116816
  H      -9.701686     -2.765493      2.113281
  H      -8.097382     -2.119567      1.687755
  H      -8.760388     -4.723936      1.226872
  H      -7.110529     -4.252268      1.625049
  H      -7.979794     -6.192999      3.024356
  H      -9.175871     -5.111503      3.714820
  H      -8.677030     -4.380173      5.804775
  H      -5.790418     -4.534653      6.666783
  H      -7.091050     -3.465865      7.264024
  H      -7.354443     -4.998337      9.065827
  H      -6.247617     -6.131496      8.281557
  H      -9.265163     -5.874741      7.828922
  H      -8.327197     -7.360858      8.077372
  H      -8.930698     -6.792716      5.530610
  H      -7.210633     -7.066199      5.897916
  H      -6.900780     -2.620574      5.156540
  H      -6.309661     -2.803016      3.489047
  H      -3.067865     -1.128349     10.077337
  H      -3.238274     -0.634383     11.769524
  H      -1.707144     -1.333339     11.198854
  H      -4.393791     -2.851589     11.375862
  H      -3.099179     -2.966830     12.560802
  H      -1.547225     -3.873929     10.789409
  H      -2.949376     -4.894376     11.145439
  H      -2.770575     -2.917185      8.807499
  H      -4.117279     -4.048299      9.109440
  H      -3.680187     -6.479361      8.507976
  H      -2.441846     -6.435891      9.793816
  H      -0.675470     -7.100723      8.228118
  H      -2.012609     -8.248178      8.116211
  H      -2.878960     -7.254731      6.100251
  H      -1.151536     -7.562554      5.850145
  H       0.265025     -5.730686      5.257743
  H      -0.904585     -2.946354      5.499224
  H      -0.091956     -3.674942      4.112522
  H       2.096724     -3.536471      5.281577
  H       1.345100     -1.960375      5.606604
  H       0.464097     -2.780901      7.771210
  H       2.133255     -3.381323      7.763344
  H       1.427385     -5.609576      7.173195
  H       0.009999     -5.083562      8.106826
  H      -3.628147     -4.811137      6.764166
  H      -2.376257     -3.548910      6.801251
  N      -4.256542     -2.947253      5.214796
  N      -4.607481     -2.051322      6.199076
  H      -3.858775     -1.346294      6.350677
  H      -5.462863     -1.514210      5.944108
  H      -4.801020     -2.497446      7.131891
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.956814365349
  N      -3.526983     -3.340370      2.353093
  C      -4.101408     -4.002782      1.166066
  C      -3.585249     -5.430120      1.123161
  N      -3.851830     -6.065456      2.434883
  C      -5.150708     -6.774662      2.471287
  C      -5.688330     -6.622817      3.884408
  N      -5.784560     -5.188591      4.164220
  Mo     -3.960034     -4.304136      4.041468
  N      -2.357113     -5.346138      4.629061
  C      -1.702439     -6.134049      3.573726
  C      -2.749283     -6.961767      2.857014
  H      -0.932059     -6.806376      3.974529
  H      -1.193141     -5.465254      2.854786
  H      -3.159073     -7.704228      3.555235
  H      -2.334856     -7.500771      1.987384
  H      -6.653153     -7.135851      3.978568
  H      -5.005886     -7.119939      4.597246
  H      -5.840225     -6.281465      1.772912
  H      -5.025871     -7.825552      2.157354
  H      -3.823513     -3.494658      0.233186
  H      -5.205734     -3.997566      1.204833
  H      -2.499511     -5.408028      0.968734
  H      -4.037745     -6.018501      0.307198
  C      -4.043224      4.379579      0.018418
  C      -4.188241      2.882213      0.282383
  C      -5.165342      2.571144      1.416779
  C      -5.365308      1.076711      1.662764
  N      -4.138471      0.361042      2.021260
  C      -3.665195      0.692203      3.357117
  C      -2.286893      0.088188      3.587018
  C      -2.236665     -1.424895      3.323358
  C      -3.049231     -1.922093      2.110155
  C      -2.167320     -1.873933      0.820508
  C      -1.063917     -2.970953      0.754448
  C       0.181479     -2.307772      0.122458
  C      -0.355180     -1.016681     -0.509292
  C      -1.404723     -0.567914      0.511203
  C      -4.335520     -1.079388      1.935143
  C      -9.915659      1.163742      5.584251
  C     -10.037499      0.881631      4.085862
  C      -9.930350     -0.602386      3.717408
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  N      -8.415526     -2.601550      3.718347
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  C      -8.161499     -4.381893      2.036236
  C      -8.170044     -5.204141      3.321325
  C      -7.153470     -4.650241      4.364907
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  C      -7.084638     -5.375833      8.161659
  C      -8.259831     -6.260919      7.710560
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  C      -7.125886     -3.114195      4.153385
  C      -2.851577     -1.439103     11.114535
  C      -3.336753     -2.842189     11.483640
  C      -2.674177     -3.975169     10.689351
  C      -3.033880     -3.953302      9.206452
  N      -2.300716     -4.914226      8.386292
  C      -2.600026     -6.306720      8.710511
  C      -1.702973     -7.229765      7.898431
  C      -1.846384     -6.964120      6.400288
  C      -1.722805     -5.471020      5.979833
  C      -0.238981     -4.990391      5.890694
  C      -0.079851     -3.620878      5.195273
  C       1.233621     -3.053562      5.737564
  C       1.173337     -3.440172      7.218165
  C       0.588941     -4.866536      7.214400
  C      -2.563100     -4.652913      6.977279
  H      -3.333815      4.579002     -0.797605
  H      -3.678019      4.905968      0.914126
  H      -5.008548      4.830713     -0.259136
  H      -3.205957      2.445024      0.522111
  H      -4.531991      2.372470     -0.634681
  H      -4.832417      3.075181      2.340011
  H      -6.152860      3.003708      1.182138
  H      -6.150335      0.924546      2.440690
  H      -5.751179      0.616912      0.737818
  H      -4.394903      0.322212      4.126600
  H      -3.614217      1.783962      3.469743
  H      -1.971895      0.279829      4.626355
  H      -1.576722      0.628009      2.947150
  H      -2.625673     -1.935688      4.209955
  H      -1.191764     -1.749424      3.214475
  H      -2.836590     -2.015109     -0.044568
  H      -1.404844     -3.816183      0.140813
  H      -0.850422     -3.376140      1.753934
  H       0.910010     -2.052589      0.908506
  H       0.694659     -2.963805     -0.594203
  H       0.424951     -0.263110     -0.688160
  H      -0.835472     -1.234731     -1.478105
  H      -0.869672     -0.204681      1.399730
  H      -2.064833      0.237703      0.166097
  H      -5.057760     -1.411958      2.715399
  H      -4.784964     -1.313649      0.957406
  H     -10.677555      0.606716      6.151425
  H      -8.929653      0.875669      5.980557
  H     -10.054509      2.232896      5.799533
  H     -11.006679      1.261754      3.726671
  H      -9.266686      1.448681      3.535050
  H     -10.190641     -0.725215      2.654517
  H     -10.666376     -1.188339      4.294325
  H      -7.801762     -0.592992      3.358301
  H      -8.263424     -1.006056      5.026961
  H      -9.726000     -2.865839      2.104407
  H      -8.128639     -2.231936      1.638055
  H      -8.793067     -4.851633      1.268947
  H      -7.138554     -4.363152      1.626919
  H      -7.978463     -6.260721      3.097218
  H      -9.173230     -5.164507      3.769739
  H      -8.655628     -4.354761      5.828278
  H      -5.759541     -4.471878      6.663806
  H      -7.054471     -3.379693      7.231193
  H      -7.291899     -4.837951      9.097291
  H      -6.197481     -6.003584      8.343460
  H      -9.219515     -5.759422      7.917638
  H      -8.280884     -7.235815      8.217928
  H      -8.909044     -6.776449      5.656615
  H      -7.185436     -7.032237      6.019442
  H      -6.891134     -2.623765      5.106003
  H      -6.316629     -2.856366      3.439371
  H      -3.115010     -1.162283     10.082387
  H      -3.294479     -0.681541     11.776781
  H      -1.756895     -1.364606     11.207240
  H      -4.432502     -2.903171     11.362266
  H      -3.143972     -3.015648     12.553827
  H      -1.577348     -3.905842     10.785821
  H      -2.974203     -4.935434     11.135614
  H      -2.801128     -2.954878      8.800280
  H      -4.140271     -4.096771      9.097624
  H      -3.674540     -6.530862      8.493300
  H      -2.440399     -6.473152      9.783617
  H      -0.660239     -7.104875      8.222897
  H      -1.976181     -8.276217      8.105270
  H      -2.853042     -7.292355      6.087848
  H      -1.120487     -7.578507      5.846807
  H       0.274910     -5.735359      5.264566
  H      -0.907268     -2.954897      5.486579
  H      -0.108051     -3.698018      4.099957
  H       2.089699     -3.552213      5.252123
  H       1.341182     -1.972160      5.567523
  H       0.484236     -2.757472      7.745096
  H       2.144242     -3.380119      7.729813
  H       1.399619     -5.609842      7.206944
  H      -0.021556     -5.036696      8.104899
  H      -3.636995     -4.858487      6.748345
  H      -2.400863     -3.581941      6.794205
  N      -4.256808     -2.955125      5.239589
  N      -4.627376     -2.092822      6.249540
  H      -3.905381     -1.362266      6.399224
  H      -5.509379     -1.589520      6.019567
  H      -4.784963     -2.565075      7.175798
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.957415157676
  N      -3.519614     -3.340030      2.333063
  C      -4.090406     -4.013096      1.150189
  C      -3.568427     -5.437732      1.112590
  N      -3.831600     -6.070603      2.424077
  C      -5.123139     -6.791551      2.462804
  C      -5.665044     -6.637695      3.874611
  N      -5.778918     -5.203216      4.151520
  Mo     -3.964923     -4.295352      4.026481
  N      -2.366303     -5.334296      4.629671
  C      -1.688923     -6.106781      3.579056
  C      -2.718604     -6.949031      2.851612
  H      -0.912840     -6.768867      3.984418
  H      -1.184236     -5.426765      2.866724
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  H      -2.288833     -7.478417      1.983743
  H      -6.621305     -7.164326      3.971600
  H      -4.974241     -7.119222      4.589660
  H      -5.815557     -6.310583      1.759032
  H      -4.987881     -7.843707      2.157666
  H      -3.815676     -3.509403      0.214914
  H      -5.195302     -4.014004      1.188438
  H      -2.482528     -5.412151      0.959949
  H      -4.019198     -6.029147      0.297967
  C      -4.022244      4.386027      0.010624
  C      -4.168423      2.887738      0.267687
  C      -5.155714      2.571931      1.391615
  C      -5.356908      1.076283      1.631532
  N      -4.131096      0.359776      1.992285
  C      -3.664746      0.687332      3.332239
  C      -2.286160      0.084159      3.565108
  C      -2.235799     -1.428625      3.300199
  C      -3.040068     -1.925363      2.081231
  C      -2.152105     -1.882688      0.794963
  C      -1.069241     -2.998304      0.719479
  C       0.184015     -2.356432      0.078111
  C      -0.328163     -1.043797     -0.529405
  C      -1.364038     -0.589223      0.502655
  C      -4.325746     -1.080744      1.897856
  C      -9.851858      1.184406      5.670949
  C     -10.000034      0.887993      4.177687
  C      -9.906631     -0.599892      3.818423
  C      -8.511566     -1.174556      4.049722
  N      -8.401925     -2.604138      3.775128
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  C      -8.175777     -5.201642      3.320074
  C      -7.148066     -4.673349      4.365635
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  C      -6.783760     -4.522319      6.971308
  C      -7.091894     -5.482525      8.148601
  C      -8.304950     -6.307268      7.686055
  C      -8.099251     -6.394613      6.171468
  C      -7.110541     -3.134661      4.182044
  C      -2.926633     -1.416617     11.094879
  C      -3.390134     -2.824565     11.473523
  C      -2.708720     -3.950448     10.684667
  C      -3.067382     -3.935888      9.201643
  N      -2.322924     -4.890544      8.385821
  C      -2.602224     -6.286331      8.714424
  C      -1.691290     -7.196839      7.903473
  C      -1.844155     -6.940132      6.405428
  C      -1.732389     -5.447184      5.982040
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  C      -0.097582     -3.582248      5.218561
  C       1.225542     -3.028218      5.750611
  C       1.181523     -3.427747      7.228405
  C       0.569647     -4.843769      7.225644
  C      -2.579303     -4.632568      6.975348
  H      -3.306205      4.588189     -0.798307
  H      -3.665113      4.908491      0.911334
  H      -4.985256      4.837212     -0.273235
  H      -3.188645      2.451014      0.516555
  H      -4.502647      2.381134     -0.654150
  H      -4.830428      3.072615      2.318960
  H      -6.140978      3.004782      1.149699
  H      -6.145350      0.921742      2.405763
  H      -5.738247      0.620594      0.702990
  H      -4.397662      0.313533      4.095533
  H      -3.615861      1.778458      3.447036
  H      -1.969931      0.273083      4.604283
  H      -1.576832      0.625327      2.925950
  H      -2.632191     -1.939912      4.183756
  H      -1.191320     -1.755103      3.197955
  H      -2.820264     -2.001638     -0.073395
  H      -1.430875     -3.838317      0.111506
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  H       0.929189     -2.130435      0.856568
  H       0.670169     -3.014689     -0.654620
  H       0.467251     -0.304384     -0.697896
  H      -0.815481     -1.235458     -1.499883
  H      -0.815898     -0.257977      1.394849
  H      -2.006701      0.236730      0.175562
  H      -5.054297     -1.416278      2.669626
  H      -4.766147     -1.310345      0.915235
  H     -10.595281      0.623677      6.257932
  H      -8.854867      0.913401      6.048559
  H      -9.999933      2.253346      5.878764
  H     -10.973242      1.269460      3.831881
  H      -9.235779      1.446222      3.610044
  H     -10.188059     -0.728246      2.761784
  H     -10.634589     -1.177179      4.413023
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  H      -8.228423     -1.028880      5.104776
  H      -9.738579     -2.832837      2.179135
  H      -8.147359     -2.194788      1.699685
  H      -8.824301     -4.802770      1.286000
  H      -7.163255     -4.326155      1.630843
  H      -7.990870     -6.252522      3.071129
  H      -9.173696     -5.167408      3.780335
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  H      -6.968320     -3.473714      7.253927
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  H      -6.234635     -6.152519      8.316192
  H      -9.241109     -5.768619      7.905771
  H      -8.366127     -7.289615      8.174533
  H      -8.982582     -6.755189      5.627291
  H      -7.270166     -7.090800      5.977113
  H      -6.856954     -2.665025      5.140205
  H      -6.308906     -2.870915      3.462214
  H      -3.192626     -1.153062     10.060664
  H      -3.383308     -0.661675     11.750131
  H      -1.833804     -1.323857     11.188557
  H      -4.484141     -2.903275     11.350862
  H      -3.194690     -2.988488     12.544361
  H      -1.613758     -3.863947     10.782246
  H      -2.995250     -4.913838     11.132510
  H      -2.843222     -2.936671      8.793281
  H      -4.171652     -4.090682      9.092252
  H      -3.672097     -6.529440      8.499299
  H      -2.437249     -6.447710      9.787324
  H      -0.650815     -7.045728      8.222219
  H      -1.940455     -8.248146      8.114078
  H      -2.849431     -7.276416      6.097100
  H      -1.115343     -7.550635      5.852782
  H       0.264178     -5.692180      5.263602
  H      -0.916032     -2.913417      5.529565
  H      -0.141032     -3.647346      4.123941
  H       2.072687     -3.524523      5.248415
  H       1.333646     -1.945484      5.591971
  H       0.514643     -2.736631      7.771947
  H       2.161252     -3.389281      7.724043
  H       1.362939     -5.605185      7.232115
  H      -0.053709     -4.996430      8.110265
  H      -3.652467     -4.837936      6.738450
  H      -2.416506     -3.562093      6.791392
  N      -4.287866     -2.912384      5.188597
  N      -4.694701     -2.062464      6.198703
  H      -4.011055     -1.295346      6.331718
  H      -5.603799     -1.612767      5.971743
  H      -4.817285     -2.533765      7.129663
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.958268372795
  N      -3.503051     -3.344078      2.336883
  C      -4.087253     -4.019989      1.162366
  C      -3.576162     -5.448355      1.127267
  N      -3.837396     -6.076003      2.441835
  C      -5.129022     -6.794874      2.494016
  C      -5.659412     -6.633912      3.909894
  N      -5.777646     -5.197380      4.176463
  Mo     -3.964868     -4.290952      4.033225
  N      -2.376791     -5.339377      4.643625
  C      -1.695867     -6.106751      3.593468
  C      -2.725138     -6.953118      2.872464
  H      -0.914670     -6.764196      3.998077
  H      -1.199120     -5.423487      2.878875
  H      -3.127992     -7.698184      3.571962
  H      -2.297059     -7.487540      2.007204
  H      -6.612128     -7.164779      4.018231
  H      -4.960319     -7.105316      4.623197
  H      -5.825323     -6.316589      1.792655
  H      -4.997868     -7.849207      2.194670
  H      -3.815293     -3.524179      0.222161
  H      -5.191425     -4.012371      1.207816
  H      -2.490289     -5.431210      0.971004
  H      -4.035077     -6.038130      0.316095
  C      -4.019162      4.412317      0.112531
  C      -4.158300      2.909707      0.347684
  C      -5.149405      2.573391      1.462068
  C      -5.346099      1.073602      1.680458
  N      -4.117383      0.354335      2.024976
  C      -3.643866      0.665705      3.366447
  C      -2.261559      0.064405      3.581746
  C      -2.210638     -1.444517      3.298807
  C      -3.023601     -1.931896      2.081293
  C      -2.144730     -1.882286      0.789832
  C      -1.053748     -2.988708      0.705125
  C       0.186714     -2.337600      0.046562
  C      -0.338895     -1.022610     -0.545047
  C      -1.369270     -0.581553      0.498253
  C      -4.310494     -1.084580      1.911339
  C      -9.923542      1.167277      5.615362
  C     -10.077394      0.855631      4.125534
  C      -9.954757     -0.632654      3.774153
  C      -8.550006     -1.183766      4.009529
  N      -8.419990     -2.613910      3.742394
  C      -8.658563     -2.942545      2.332256
  C      -8.157808     -4.362498      2.027191
  C      -8.161379     -5.210177      3.295208
  C      -7.153876     -4.670992      4.354924
  C      -7.727630     -4.951304      5.778341
  C      -6.857943     -4.454279      6.961401
  C      -7.134944     -5.413816      8.146358
  C      -8.292335     -6.310814      7.674602
  C      -8.058579     -6.404642      6.164331
  C      -7.128518     -3.131700      4.166426
  C      -2.876895     -1.391379     11.091293
  C      -3.349559     -2.792390     11.484348
  C      -2.683259     -3.928933     10.697445
  C      -3.047125     -3.913366      9.215335
  N      -2.316862     -4.878589      8.399769
  C      -2.614986     -6.269298      8.732944
  C      -1.718370     -7.195710      7.922674
  C      -1.878667     -6.944621      6.424407
  C      -1.742030     -5.455931      5.995083
  C      -0.256979     -4.994946      5.893230
  C      -0.085043     -3.643728      5.173384
  C       1.257494     -3.103865      5.669345
  C       1.226670     -3.457985      7.159136
  C       0.573220     -4.855351      7.212510
  C      -2.565343     -4.617400      6.988585
  H      -3.300437      4.629357     -0.690229
  H      -3.669123      4.923630      1.022449
  H      -4.983368      4.862234     -0.169554
  H      -3.177646      2.475038      0.596850
  H      -4.484248      2.413777     -0.582940
  H      -4.829448      3.061901      2.397835
  H      -6.135405      3.006148      1.222717
  H      -6.131320      0.906279      2.455627
  H      -5.730025      0.631148      0.746527
  H      -4.371114      0.279369      4.128735
  H      -3.597841      1.755484      3.494347
  H      -1.935256      0.241068      4.619996
  H      -1.559635      0.615021      2.941860
  H      -2.598226     -1.966620      4.179604
  H      -1.165872     -1.767749      3.184349
  H      -2.818369     -2.003761     -0.074054
  H      -1.416056     -3.834915      0.106115
  H      -0.823828     -3.387864      1.703876
  H       0.945084     -2.113264      0.812544
  H       0.662027     -2.989717     -0.698689
  H       0.451004     -0.276976     -0.712496
  H      -0.831973     -1.208572     -1.513804
  H      -0.818054     -0.252018      1.390181
  H      -2.020678      0.241014      0.180318
  H      -5.037676     -1.431371      2.679476
  H      -4.751878     -1.300731      0.925978
  H     -10.647481      0.592598      6.213315
  H      -8.916967      0.925437      5.985938
  H     -10.096999      2.233873      5.815685
  H     -11.061787      1.213357      3.785842
  H      -9.330333      1.426695      3.547802
  H     -10.232774     -0.770777      2.717961
  H     -10.673064     -1.220117      4.370527
  H      -7.826427     -0.594161      3.394688
  H      -8.271301     -1.028561      5.064445
  H      -9.737625     -2.866720      2.133819
  H      -8.150870     -2.207005      1.667997
  H      -8.785641     -4.822772      1.251338
  H      -7.135675     -4.324025      1.618511
  H      -7.966115     -6.260482      3.053737
  H      -9.165934     -5.181859      3.741558
  H      -8.682348     -4.394988      5.793754
  H      -5.797148     -4.495198      6.670493
  H      -7.104380     -3.413735      7.225775
  H      -7.361818     -4.881378      9.080161
  H      -6.244892     -6.032624      8.339784
  H      -9.260508     -5.822506      7.872318
  H      -8.306903     -7.289310      8.174294
  H      -8.915192     -6.815012      5.612602
  H      -7.192965     -7.061377      5.988519
  H      -6.892832     -2.659031      5.127385
  H      -6.319828     -2.861117      3.457018
  H      -3.147165     -1.135276     10.056015
  H      -3.324282     -0.627291     11.742427
  H      -1.782858     -1.306575     11.178203
  H      -4.444942     -2.862522     11.368506
  H      -3.148111     -2.949767     12.555033
  H      -1.587062     -3.854263     10.790477
  H      -2.978717     -4.888374     11.147882
  H      -2.811002     -2.917540      8.804774
  H      -4.153224     -4.053639      9.109859
  H      -3.688470     -6.500523      8.522572
  H      -2.448438     -6.427927      9.806151
  H      -0.674362     -7.050537      8.233264
  H      -1.976075     -8.243435      8.140004
  H      -2.892265     -7.263195      6.125269
  H      -1.165268     -7.570554      5.868394
  H       0.244801     -5.756599      5.274834
  H      -0.884821     -2.947890      5.476689
  H      -0.147130     -3.740544      4.082167
  H       2.086456     -3.631724      5.169132
  H       1.384048     -2.028302      5.478002
  H       0.590338     -2.730818      7.691748
  H       2.215615     -3.432845      7.637013
  H       1.341480     -5.641041      7.251217
  H      -0.054738     -4.954856      8.102252
  H      -3.643022     -4.793468      6.750676
  H      -2.373145     -3.551766      6.800882
  N      -4.271683     -2.884402      5.168602
  N      -4.669431     -2.038886      6.189652
  H      -3.992626     -1.262703      6.304670
  H      -5.587289     -1.601522      5.976783
  H      -4.767702     -2.508659      7.123950
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.959329044925
  N      -3.487593     -3.343058      2.341865
  C      -4.082822     -4.015438      1.170217
  C      -3.587950     -5.449444      1.129957
  N      -3.853420     -6.079815      2.442997
  C      -5.149395     -6.787792      2.507258
  C      -5.655699     -6.632325      3.933203
  N      -5.772918     -5.196340      4.204366
  Mo     -3.965338     -4.286706      4.036791
  N      -2.390492     -5.353684      4.639421
  C      -1.714962     -6.127410      3.590660
  C      -2.749142     -6.966752      2.872062
  H      -0.938066     -6.789113      3.997983
  H      -1.214465     -5.449042      2.874863
  H      -3.156516     -7.707457      3.573487
  H      -2.326903     -7.505089      2.006558
  H      -6.605133     -7.166779      4.058032
  H      -4.942088     -7.099695      4.633905
  H      -5.850710     -6.298979      1.818783
  H      -5.032103     -7.841665      2.200251
  H      -3.809146     -3.521386      0.228749
  H      -5.186001     -3.995219      1.219356
  H      -2.501690     -5.443390      0.973715
  H      -4.053613     -6.030475      0.316238
  C      -4.021311      4.438474      0.210417
  C      -4.153099      2.933056      0.430754
  C      -5.131641      2.582649      1.551660
  C      -5.325233      1.080477      1.755084
  N      -4.092203      0.356192      2.070250
  C      -3.593404      0.653705      3.405611
  C      -2.208875      0.048048      3.589049
  C      -2.170174     -1.458705      3.295418
  C      -3.006391     -1.933878      2.089131
  C      -2.147352     -1.879899      0.788516
  C      -1.056819     -2.983486      0.691843
  C       0.169183     -2.332508      0.007996
  C      -0.363450     -1.010464     -0.564860
  C      -1.379010     -0.576162      0.494976
  C      -4.292332     -1.080069      1.946152
  C      -9.864491      1.183090      5.524202
  C     -10.109875      0.827195      4.056829
  C      -9.993597     -0.669173      3.742187
  C      -8.578452     -1.206124      3.943310
  N      -8.444518     -2.641985      3.709395
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  C      -8.173187     -4.426120      2.030467
  C      -8.154865     -5.248747      3.314827
  C      -7.152902     -4.672632      4.360421
  C      -7.723354     -4.935504      5.787485
  C      -6.848828     -4.429186      6.961281
  C      -7.117986     -5.380675      8.154268
  C      -8.273035     -6.286859      7.693453
  C      -8.047067     -6.387656      6.182482
  C      -7.145107     -3.138085      4.131860
  C      -2.893475     -1.367143     11.054064
  C      -3.379771     -2.762945     11.448589
  C      -2.709213     -3.903809     10.672924
  C      -3.069275     -3.897889      9.189818
  N      -2.331008     -4.862809      8.382789
  C      -2.614184     -6.253391      8.728182
  C      -1.707951     -7.178382      7.925908
  C      -1.878146     -6.943685      6.425742
  C      -1.748714     -5.458090      5.987243
  C      -0.267336     -4.987117      5.881042
  C      -0.105938     -3.617313      5.194435
  C       1.258615     -3.111076      5.664780
  C       1.256715     -3.492173      7.148666
  C       0.573525     -4.876534      7.195557
  C      -2.575474     -4.612616      6.970472
  H      -3.311088      4.666350     -0.596940
  H      -3.664362      4.941240      1.122438
  H      -4.989602      4.888144     -0.057778
  H      -3.168643      2.498966      0.665864
  H      -4.486146      2.445425     -0.501791
  H      -4.801811      3.060841      2.489430
  H      -6.120770      3.017290      1.328882
  H      -6.098370      0.904414      2.540622
  H      -5.724401      0.649449      0.822142
  H      -4.307323      0.261441      4.177735
  H      -3.543024      1.742356      3.541987
  H      -1.861381      0.215925      4.621515
  H      -1.518610      0.601149      2.938027
  H      -2.544173     -1.984260      4.178959
  H      -1.128624     -1.786091      3.159997
  H      -2.832816     -2.001528     -0.066951
  H      -1.427938     -3.836776      0.108369
  H      -0.807414     -3.372489      1.690338
  H       0.946939     -2.117648      0.757627
  H       0.623321     -2.982043     -0.752501
  H       0.425284     -0.264317     -0.735645
  H      -0.869497     -1.186379     -1.528764
  H      -0.817460     -0.252058      1.383791
  H      -2.035929      0.247230      0.190267
  H      -5.008825     -1.432476      2.722335
  H      -4.748841     -1.284748      0.965016
  H     -10.539951      0.617102      6.184105
  H      -8.832030      0.964413      5.834665
  H     -10.039267      2.252973      5.705037
  H     -11.117567      1.165856      3.769925
  H      -9.406734      1.387708      3.416840
  H     -10.309655     -0.837249      2.701399
  H     -10.686455     -1.242853      4.380728
  H      -7.879045     -0.627941      3.291325
  H      -8.266728     -1.021353      4.984350
  H      -9.778449     -2.957198      2.123767
  H      -8.210119     -2.280351      1.621928
  H      -8.798010     -4.912458      1.268147
  H      -7.155068     -4.378240      1.613813
  H      -7.945048     -6.301460      3.095084
  H      -9.158113     -5.227743      3.764770
  H      -8.678686     -4.380201      5.799171
  H      -5.789138     -4.471057      6.664705
  H      -7.093960     -3.387281      7.219887
  H      -7.344458     -4.841970      9.084532
  H      -6.224134     -5.993572      8.350203
  H      -9.242925     -5.802858      7.893052
  H      -8.279816     -7.262708      8.198506
  H      -8.906077     -6.803363      5.638112
  H      -7.180036     -7.042550      6.002601
  H      -6.906459     -2.640424      5.078786
  H      -6.345860     -2.876014      3.408331
  H      -3.151471     -1.115601     10.014202
  H      -3.342406     -0.596286     11.696081
  H      -1.799373     -1.290030     11.150615
  H      -4.474056     -2.827331     11.319295
  H      -3.191923     -2.916699     12.522242
  H      -1.613369     -3.826094     10.768471
  H      -3.003744     -4.860965     11.128365
  H      -2.836137     -2.903059      8.775096
  H      -4.173893     -4.043605      9.081512
  H      -3.684970     -6.500329      8.522965
  H      -2.444145     -6.397882      9.802760
  H      -0.664680     -7.013285      8.230568
  H      -1.950606     -8.226899      8.155326
  H      -2.891892     -7.268455      6.135109
  H      -1.164704     -7.570127      5.869502
  H       0.233094     -5.730253      5.238591
  H      -0.886436     -2.920254      5.543251
  H      -0.202348     -3.680582      4.101844
  H       2.064779     -3.643857      5.133771
  H       1.400466     -2.034680      5.490623
  H       0.650343     -2.760807      7.710059
  H       2.257786     -3.496191      7.601337
  H       1.322212     -5.680957      7.227714
  H      -0.054595     -4.970142      8.087002
  H      -3.652093     -4.792410      6.728734
  H      -2.384424     -3.547445      6.773201
  N      -4.253716     -2.861086      5.142709
  N      -4.644272     -2.048234      6.198735
  H      -3.991946     -1.249260      6.298127
  H      -5.583393     -1.641442      6.022153
  H      -4.692618     -2.532636      7.128984
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.960621936473
  N      -3.457228     -3.336751      2.352521
  C      -4.062786     -4.000129      1.180464
  C      -3.586134     -5.439920      1.130219
  N      -3.856315     -6.080208      2.438128
  C      -5.153286     -6.782297      2.506912
  C      -5.637771     -6.643209      3.942316
  N      -5.758763     -5.210175      4.231202
  Mo     -3.965531     -4.285186      4.040446
  N      -2.406246     -5.368659      4.645502
  C      -1.728073     -6.146433      3.599550
  C      -2.758870     -6.975521      2.867581
  H      -0.960125     -6.813467      4.015811
  H      -1.214968     -5.470189      2.891629
  H      -3.172224     -7.719074      3.561964
  H      -2.334998     -7.509405      2.000167
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  N      -2.360203     -4.836584      8.376089
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  H      -3.361778      4.710480     -0.508946
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.962042080206
  N      -3.452077     -3.340299      2.342238
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.962963417691
  N      -3.424696     -3.341255      2.317001
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  C      -2.612256     -4.585445      6.941150
  H      -3.306552      4.760364     -0.473350
  H      -3.654021      4.993321      1.253098
  H      -4.984913      4.942421      0.079392
  H      -3.119903      2.567784      0.737429
  H      -4.446080      2.517550     -0.417257
  H      -4.749472      3.065284      2.590329
  H      -6.074378      3.030648      1.439432
  H      -6.018391      0.895668      2.603413
  H      -5.666253      0.682363      0.875976
  H      -4.190698      0.269256      4.202793
  H      -3.427005      1.744836      3.556468
  H      -1.753836      0.193636      4.607380
  H      -1.421566      0.597393      2.927160
  H      -2.427335     -1.996628      4.150984
  H      -1.037056     -1.786342      3.100039
  H      -2.827214     -2.045047     -0.085251
  H      -1.352023     -3.832737      0.099091
  H      -0.700198     -3.300105      1.643033
  H       0.978797     -2.018359      0.621583
  H       0.636052     -2.931147     -0.854518
  H       0.348017     -0.226100     -0.908738
  H      -0.943909     -1.211483     -1.628259
  H      -0.837788     -0.179731      1.250171
  H      -2.101958      0.228710      0.079818
  H      -4.921972     -1.423952      2.761926
  H      -4.712698     -1.265377      0.996185
  H     -10.510086      0.587644      6.210623
  H      -8.825262      0.967106      5.792182
  H     -10.067305      2.222418      5.673789
  H     -11.187082      1.064154      3.805801
  H      -9.496004      1.317035      3.386674
  H     -10.367033     -0.943110      2.753124
  H     -10.684959     -1.317643      4.452463
  H      -7.923031     -0.686194      3.264532
  H      -8.254100     -1.041065      4.976587
  H      -9.835108     -3.067796      2.204652
  H      -8.305503     -2.347116      1.642894
  H      -8.808442     -4.984501      1.311991
  H      -7.175521     -4.407849      1.639500
  H      -7.917873     -6.353063      3.138827
  H      -9.136948     -5.296054      3.814236
  H      -8.656905     -4.379786      5.831580
  H      -5.775559     -4.529214      6.712649
  H      -7.042097     -3.377665      7.220487
  H      -7.414893     -4.774557      9.110697
  H      -6.274603     -5.956422      8.462280
  H      -9.274249     -5.774049      7.902359
  H      -8.319435     -7.226063      8.260616
  H      -8.883920     -6.816215      5.677069
  H      -7.166139     -7.043493      6.083262
  H      -6.859923     -2.648457      5.049375
  H      -6.365291     -2.930509      3.367972
  H      -3.186894     -1.062029      9.937690
  H      -3.397216     -0.516310     11.608446
  H      -1.860413     -1.252221     11.101716
  H      -4.571761     -2.728297     11.239058
  H      -3.315290     -2.829505     12.466188
  H      -1.723484     -3.797067     10.758758
  H      -3.144957     -4.796437     11.095749
  H      -2.885021     -2.859270      8.737030
  H      -4.246144     -3.983589      9.012108
  H      -3.761703     -6.454690      8.489319
  H      -2.545553     -6.342629      9.788978
  H      -0.744201     -7.006700      8.254062
  H      -2.051730     -8.195787      8.172324
  H      -2.945670     -7.247798      6.129734
  H      -1.219724     -7.563156      5.878660
  H       0.218623     -5.756344      5.275156
  H      -0.836716     -2.917746      5.532576
  H      -0.198829     -3.719775      4.095187
  H       2.074993     -3.774787      5.105031
  H       1.496961     -2.128240      5.433502
  H       0.751073     -2.762347      7.679262
  H       2.309375     -3.595139      7.561431
  H       1.233451     -5.727855      7.301554
  H      -0.111526     -4.899703      8.097588
  H      -3.686829     -4.767368      6.677838
  H      -2.405103     -3.525852      6.732926
  N      -4.273135     -2.766855      5.018328
  N      -4.611433     -2.116928      6.232315
  H      -3.996346     -1.295327      6.366722
  H      -5.575190     -1.743602      6.165424
  H      -4.561332     -2.704725      7.096644
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.963859608705
  N      -3.432795     -3.349786      2.308859
  C      -4.047393     -4.017876      1.144270
  C      -3.590148     -5.463539      1.110941
  N      -3.841795     -6.090165      2.425773
  C      -5.124347     -6.812467      2.515415
  C      -5.608298     -6.653037      3.949352
  N      -5.743089     -5.219568      4.226984
  Mo     -3.977301     -4.266237      4.003530
  N      -2.407752     -5.324087      4.630253
  C      -1.710101     -6.084911      3.587369
  C      -2.715608     -6.947612      2.853439
  H      -0.923236     -6.724789      4.008687
  H      -1.215455     -5.394725      2.877885
  H      -3.100622     -7.711648      3.542102
  H      -2.270690     -7.465968      1.986897
  H      -6.545876     -7.200162      4.101132
  H      -4.878091     -7.102978      4.642854
  H      -5.846477     -6.339203      1.837148
  H      -5.003516     -7.867953      2.212310
  H      -3.754681     -3.544797      0.198823
  H      -5.151287     -3.958670      1.183641
  H      -2.507061     -5.477418      0.932402
  H      -4.077402     -6.035648      0.303195
  C      -3.990393      4.516229      0.388960
  C      -4.105665      3.004551      0.572777
  C      -5.050995      2.617221      1.709885
  C      -5.237122      1.110101      1.872415
  N      -3.998017      0.372011      2.123011
  C      -3.430558      0.654855      3.432901
  C      -2.057017      0.011734      3.561391
  C      -2.057571     -1.493203      3.254296
  C      -2.949754     -1.938061      2.073791
  C      -2.142886     -1.866521      0.736783
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  C      -0.421642     -1.014464     -0.700758
  C      -1.353200     -0.577005      0.431256
  C      -4.226800     -1.063370      2.002114
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  C     -10.030102     -0.754015      3.749529
  C      -8.605391     -1.264835      3.949323
  N      -8.456996     -2.699927      3.722732
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  C      -7.189908     -5.351466      8.188040
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  C      -8.041084     -6.408375      6.203098
  C      -7.142276     -3.178264      4.120573
  C      -2.961828     -1.240165     10.969045
  C      -3.474899     -2.622880     11.375520
  C      -2.805430     -3.785713     10.634890
  C      -3.114959     -3.788610      9.140111
  N      -2.383917     -4.780682      8.360586
  C      -2.697803     -6.160561      8.722301
  C      -1.801993     -7.120194      7.951619
  C      -1.944366     -6.903887      6.445641
  C      -1.784814     -5.429127      5.985330
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  C       1.314243     -3.201483      5.626808
  C       1.318527     -3.550627      7.119823
  C       0.535894     -4.878457      7.218346
  C      -2.605125     -4.549467      6.941578
  H      -3.302385      4.772994     -0.429236
  H      -3.614450      4.999113      1.304299
  H      -4.968270      4.965594      0.156720
  H      -3.111069      2.571314      0.763673
  H      -4.461333      2.539306     -0.362975
  H      -4.703148      3.071876      2.652856
  H      -6.048108      3.052138      1.525017
  H      -5.983515      0.909293      2.678273
  H      -5.669606      0.705761      0.942253
  H      -4.118130      0.282747      4.237562
  H      -3.344879      1.741792      3.568231
  H      -1.678221      0.165882      4.585298
  H      -1.372973      0.554004      2.895642
  H      -2.412653     -2.015080      4.148303
  H      -1.027095     -1.834879      3.082907
  H      -2.870766     -1.938837     -0.087543
  H      -1.515196     -3.828728     -0.026359
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  H       0.935300     -2.187920      0.516667
  H       0.500302     -3.004266     -0.990953
  H       0.375522     -0.287903     -0.912464
  H      -0.998331     -1.156315     -1.629947
  H      -0.736262     -0.278398      1.288815
  H      -2.007071      0.269513      0.187218
  H      -4.902118     -1.409826      2.814539
  H      -4.736443     -1.254989      1.044099
  H     -10.634325      0.504191      6.197366
  H      -8.927486      0.871586      5.873353
  H     -10.145385      2.149082      5.737970
  H     -11.194287      1.055481      3.783400
  H      -9.486453      1.319305      3.448467
  H     -10.338793     -0.921061      2.705765
  H     -10.711677     -1.349168      4.381175
  H      -7.917633     -0.684887      3.288539
  H      -8.290868     -1.065813      4.986265
  H      -9.815621     -3.063005      2.164210
  H      -8.279720     -2.333629      1.630215
  H      -8.772131     -4.970285      1.269998
  H      -7.145341     -4.394154      1.624238
  H      -7.900310     -6.351631      3.094454
  H      -9.131622     -5.306642      3.767186
  H      -8.670005     -4.401618      5.800909
  H      -5.793845     -4.551468      6.699552
  H      -7.059513     -3.388324      7.190405
  H      -7.471491     -4.774589      9.079737
  H      -6.308369     -5.951314      8.463702
  H      -9.300838     -5.805130      7.859216
  H      -8.332877     -7.244876      8.228594
  H      -8.875586     -6.843437      5.636212
  H      -7.160853     -7.054095      6.064055
  H      -6.873570     -2.653988      5.045504
  H      -6.364367     -2.926102      3.370598
  H      -3.193280     -1.002014      9.919461
  H      -3.413772     -0.452057     11.587387
  H      -1.869252     -1.175681     11.088820
  H      -4.567881     -2.674905     11.229050
  H      -3.310650     -2.761579     12.455298
  H      -1.711314     -3.730248     10.763022
  H      -3.133661     -4.732044     11.090632
  H      -2.839134     -2.802858      8.728926
  H      -4.222164     -3.904198      8.998969
  H      -3.770581     -6.386952      8.502620
  H      -2.552798     -6.287874      9.802821
  H      -0.760110     -6.989167      8.274234
  H      -2.086817     -8.154121      8.199498
  H      -2.958982     -7.220323      6.148141
  H      -1.234619     -7.545822      5.903095
  H       0.208257     -5.755879      5.278989
  H      -0.823432     -2.907512      5.532078
  H      -0.195391     -3.714861      4.092912
  H       2.078201     -3.794468      5.096164
  H       1.520981     -2.140539      5.424004
  H       0.783615     -2.762836      7.677055
  H       2.327943     -3.619735      7.548436
  H       1.221565     -5.733943      7.302165
  H      -0.111236     -4.883567      8.100310
  H      -3.683334     -4.726008      6.685781
  H      -2.386996     -3.494743      6.723872
  N      -4.291826     -2.767210      5.019864
  N      -4.606571     -2.169055      6.274706
  H      -4.005449     -1.340383      6.422013
  H      -5.581285     -1.819448      6.254995
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.964498077775
  N      -3.441803     -3.346238      2.315226
  C      -4.056099     -4.015876      1.150721
  C      -3.590590     -5.459590      1.117757
  N      -3.841164     -6.087510      2.433069
  C      -5.124025     -6.809367      2.523975
  C      -5.601090     -6.653001      3.959500
  N      -5.736984     -5.219134      4.236086
  Mo     -3.978511     -4.255612      4.015763
  N      -2.407570     -5.312746      4.643065
  C      -1.711850     -6.078439      3.600397
  C      -2.718144     -6.943558      2.870121
  H      -0.925772     -6.718845      4.022436
  H      -1.216781     -5.392068      2.887903
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  H      -5.006702     -7.863840      2.216827
  H      -3.767398     -3.539719      0.204863
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  H      -2.507247     -5.467602      0.938630
  H      -4.074301     -6.033560      0.309174
  C      -3.993553      4.516741      0.394238
  C      -4.108001      3.005820      0.584252
  C      -5.053575      2.621402      1.722024
  C      -5.240973      1.114882      1.887475
  N      -4.000259      0.375386      2.127048
  C      -3.420643      0.656923      3.432810
  C      -2.046439      0.012715      3.546223
  C      -2.054308     -1.492574      3.243903
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  C      -0.488986     -0.999971     -0.752193
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  C      -9.923165      1.062694      5.553608
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  C      -8.591716     -1.270312      3.930318
  N      -8.444423     -2.704686      3.700264
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  C      -6.877188     -4.450569      6.965574
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  C      -2.966277     -1.230619     10.982407
  C      -3.476899     -2.614324     11.387203
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  N      -2.382740     -4.773351      8.373457
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  C      -1.952773     -6.896385      6.457002
  C      -1.783798     -5.421852      5.998261
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  C       1.342505     -3.234325      5.624790
  C       1.347099     -3.567548      7.121567
  C       0.531784     -4.875529      7.241414
  C      -2.598357     -4.538096      6.954080
  H      -3.305207      4.770989     -0.424588
  H      -3.618206      5.003839      1.307812
  H      -4.971742      4.964762      0.159937
  H      -3.112902      2.574255      0.777178
  H      -4.462995      2.536308     -0.349823
  H      -4.705634      3.077592      2.664213
  H      -6.050235      3.056907      1.535414
  H      -5.979758      0.916397      2.700903
  H      -5.683169      0.710261      0.961834
  H      -4.099480      0.284544      4.244531
  H      -3.331626      1.743598      3.567928
  H      -1.655566      0.168617      4.565295
  H      -1.368107      0.550658      2.870500
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  H      -2.900193     -1.966654     -0.088376
  H      -1.505775     -3.830007     -0.010136
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  H       0.288010     -0.260107     -0.991117
  H      -1.082046     -1.166381     -1.667242
  H      -0.775861     -0.246398      1.235636
  H      -2.081353      0.264772      0.154774
  H      -4.906116     -1.402601      2.825489
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  H     -10.615977      0.487304      6.187544
  H      -8.899204      0.827022      5.883364
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  H     -11.144615      1.082618      3.775468
  H      -9.428805      1.319437      3.459737
  H     -10.322086     -0.902411      2.687623
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  H      -8.680591     -4.408919      5.775983
  H      -5.812649     -4.563855      6.707035
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  H      -3.198311     -0.990493      9.933096
  H      -3.419439     -0.444335     11.602462
  H      -1.873886     -1.163522     11.102708
  H      -4.569638     -2.668056     11.239265
  H      -3.314416     -2.753752     12.467272
  H      -1.711668     -3.727585     10.785522
  H      -3.141619     -4.723243     11.099123
  H      -2.810885     -2.789987      8.745619
  H      -4.211348     -3.874388      9.005205
  H      -3.784838     -6.366399      8.506597
  H      -2.571447     -6.284086      9.812691
  H      -0.777472     -6.993400      8.290446
  H      -2.111911     -8.148105      8.207472
  H      -2.967406     -7.207987      6.153836
  H      -1.243584     -7.541790      5.917390
  H       0.210594     -5.769322      5.308911
  H      -0.791890     -2.906062      5.538471
  H      -0.184075     -3.736317      4.104023
  H       2.093320     -3.846809      5.097098
  H       1.566964     -2.179557      5.409667
  H       0.836877     -2.760209      7.673583
  H       2.357364     -3.657063      7.544121
  H       1.196002     -5.745331      7.347194
  H      -0.122063     -4.845809      8.118530
  H      -3.677609     -4.706808      6.694956
  H      -2.368183     -3.485220      6.737819
  N      -4.309853     -2.756857      5.015405
  N      -4.602852     -2.223367      6.312273
  H      -4.033350     -1.375321      6.469300
  H      -5.594678     -1.925885      6.347894
  H      -4.439239     -2.874270      7.112973
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.964813396778
  N      -3.436252     -3.350212      2.311756
  C      -4.048401     -4.023258      1.148617
  C      -3.584947     -5.467863      1.123571
  N      -3.841113     -6.084923      2.443341
  C      -5.129893     -6.796802      2.534253
  C      -5.611399     -6.629864      3.967102
  N      -5.733353     -5.192292      4.234319
  Mo     -3.966854     -4.245018      4.019762
  N      -2.391248     -5.300105      4.647330
  C      -1.711237     -6.079313      3.602655
  C      -2.727414     -6.946246      2.889773
  H      -0.923960     -6.721145      4.020158
  H      -1.221035     -5.402084      2.879225
  H      -3.124085     -7.688744      3.595828
  H      -2.287075     -7.490891      2.036785
  H      -6.556984     -7.164319      4.118654
  H      -4.887138     -7.088839      4.661773
  H      -5.846401     -6.316169      1.854969
  H      -5.019770     -7.853611      2.232716
  H      -3.757097     -3.549805      0.201474
  H      -5.151016     -3.968312      1.189091
  H      -2.501336     -5.480403      0.946518
  H      -4.069739     -6.045675      0.318336
  C      -4.001428      4.493050      0.360227
  C      -4.110843      2.983162      0.559779
  C      -5.061354      2.602369      1.694568
  C      -5.246224      1.096108      1.867712
  N      -4.003356      0.361610      2.111499
  C      -3.428757      0.644020      3.419896
  C      -2.049138      0.010174      3.532475
  C      -2.049396     -1.495285      3.230408
  C      -2.952170     -1.941274      2.061247
  C      -2.161149     -1.882035      0.718245
  C      -1.077870     -2.984473      0.550432
  C       0.090895     -2.334219     -0.230424
  C      -0.483994     -1.011853     -0.758498
  C      -1.414178     -0.576993      0.376218
  C      -4.231858     -1.072949      1.990767
  C     -10.004892      1.087052      5.549665
  C     -10.176211      0.758837      4.065587
  C     -10.020930     -0.728977      3.726641
  C      -8.593360     -1.235446      3.920487
  N      -8.437981     -2.671523      3.700094
  C      -8.709296     -3.059875      2.309100
  C      -8.142462     -4.460900      2.033675
  C      -8.108162     -5.277732      3.321306
  C      -7.123734     -4.670884      4.369366
  C      -7.708585     -4.920759      5.789874
  C      -6.852070     -4.414832      6.972691
  C      -7.216371     -5.300434      8.193108
  C      -8.332531     -6.238691      7.695217
  C      -8.040244     -6.367684      6.198402
  C      -7.121620     -3.142928      4.100941
  C      -3.023865     -1.307120     11.042695
  C      -3.502129     -2.708531     11.425102
  C      -2.807301     -3.846676     10.667151
  C      -3.114368     -3.833379      9.172387
  N      -2.378966     -4.812477      8.381279
  C      -2.688883     -6.199925      8.721145
  C      -1.780899     -7.139068      7.939700
  C      -1.918178     -6.903543      6.437257
  C      -1.761850     -5.421800      5.998292
  C      -0.269306     -4.975983      5.917481
  C      -0.055429     -3.638615      5.185776
  C       1.342937     -3.197268      5.617003
  C       1.349045     -3.519083      7.115596
  C       0.546144     -4.835161      7.245371
  C      -2.586725     -4.560692      6.963326
  H      -3.310262      4.744067     -0.457056
  H      -3.632096      4.987420      1.272275
  H      -4.980196      4.935696      0.118618
  H      -3.115327      2.557233      0.762327
  H      -4.458403      2.505690     -0.373028
  H      -4.717936      3.063385      2.635985
  H      -6.057644      3.035469      1.501119
  H      -5.985321      0.900491      2.681784
  H      -5.685935      0.685858      0.943439
  H      -4.104871      0.264648      4.229982
  H      -3.346749      1.731001      3.556563
  H      -1.657460      0.168437      4.550668
  H      -1.374597      0.551416      2.855327
  H      -2.392513     -2.014370      4.129859
  H      -1.019795     -1.835319      3.045314
  H      -2.895170     -1.997319     -0.097749
  H      -1.484089     -3.844989      0.000357
  H      -0.750114     -3.368644      1.528264
  H       0.927514     -2.118643      0.452611
  H       0.484060     -2.983519     -1.024698
  H       0.288839     -0.267126     -0.995383
  H      -1.067491     -1.187964     -1.677958
  H      -0.790948     -0.243904      1.220370
  H      -2.096683      0.244315      0.125564
  H      -4.910860     -1.418328      2.801151
  H      -4.737348     -1.262829      1.030306
  H     -10.709348      0.505124      6.164271
  H      -8.989412      0.865525      5.910203
  H     -10.194317      2.152095      5.744896
  H     -11.175151      1.088720      3.739940
  H      -9.454624      1.344359      3.469784
  H     -10.331067     -0.890867      2.682624
  H     -10.699941     -1.329693      4.355762
  H      -7.912164     -0.653584      3.252608
  H      -8.271093     -1.033221      4.954232
  H      -9.797065     -3.049371      2.146382
  H      -8.262843     -2.322267      1.604689
  H      -8.748576     -4.965117      1.267612
  H      -7.123606     -4.385115      1.622060
  H      -7.877810     -6.326932      3.105673
  H      -9.113403     -5.278374      3.767455
  H      -8.661885     -4.361018      5.789767
  H      -5.790085     -4.543703      6.712164
  H      -7.037148     -3.350239      7.181535
  H      -7.523507     -4.709471      9.066844
  H      -6.339818     -5.891552      8.502361
  H      -9.319739     -5.771356      7.841796
  H      -8.344770     -7.203401      8.221353
  H      -8.869387     -6.802350      5.623537
  H      -7.158902     -7.016339      6.068714
  H      -6.838253     -2.598833      5.008985
  H      -6.351158     -2.902187      3.339463
  H      -3.264328     -1.053431      9.998949
  H      -3.492890     -0.542582     11.677908
  H      -1.933067     -1.216991     11.161825
  H      -4.593420     -2.784135     11.277455
  H      -3.334956     -2.861801     12.502482
  H      -1.714692     -3.772796     10.798534
  H      -3.118394     -4.804843     11.108967
  H      -2.847007     -2.840567      8.772684
  H      -4.221405     -3.958505      9.033767
  H      -3.759855     -6.426214      8.491386
  H      -2.547475     -6.345834      9.799215
  H      -0.741312     -7.000797      8.268404
  H      -2.052809     -8.180711      8.169625
  H      -2.930462     -7.219630      6.130972
  H      -1.204054     -7.536518      5.889378
  H       0.240939     -5.748037      5.319870
  H      -0.795812     -2.892717      5.523294
  H      -0.175064     -3.729948      4.098610
  H       2.101776     -3.804055      5.094684
  H       1.554132     -2.141474      5.395051
  H       0.832279     -2.712475      7.661851
  H       2.360023     -3.595841      7.538644
  H       1.219360     -5.696633      7.360369
  H      -0.109767     -4.804446      8.120940
  H      -3.662361     -4.738286      6.694771
  H      -2.362504     -3.502564      6.761334
  N      -4.292299     -2.741523      5.014675
  N      -4.564823     -2.222159      6.324397
  H      -3.958544     -1.404432      6.499277
  H      -5.542366     -1.888130      6.368874
  H      -4.428446     -2.900619      7.105824
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.964955837436
  N      -3.451803     -3.340877      2.329961
  C      -4.058231     -4.013823      1.164453
  C      -3.584666     -5.455214      1.132531
  N      -3.839427     -6.077553      2.448601
  C      -5.125613     -6.794340      2.531871
  C      -5.620855     -6.627628      3.960463
  N      -5.743418     -5.190193      4.228207
  Mo     -3.972503     -4.243654      4.036865
  N      -2.390092     -5.296977      4.659338
  C      -1.709702     -6.065480      3.606463
  C      -2.721948     -6.934492      2.890266
  H      -0.917120     -6.706303      4.015561
  H      -1.226276     -5.380644      2.885894
  H      -3.114204     -7.682215      3.592554
  H      -2.277712     -7.471792      2.034319
  H      -6.569060     -7.159916      4.100552
  H      -4.905321     -7.089954      4.661381
  H      -5.837973     -6.317476      1.845962
  H      -5.008446     -7.851393      2.233472
  H      -3.772187     -3.532744      0.220005
  H      -5.161199     -3.968890      1.207194
  H      -2.500924     -5.460818      0.957635
  H      -4.065542     -6.032762      0.324684
  C      -4.009213      4.487266      0.313655
  C      -4.121114      2.979032      0.524021
  C      -5.081038      2.607840      1.654241
  C      -5.269224      1.102762      1.837092
  N      -4.029216      0.370772      2.101621
  C      -3.472635      0.663422      3.415831
  C      -2.091583      0.036188      3.548095
  C      -2.081888     -1.471018      3.252493
  C      -2.971787     -1.929021      2.077309
  C      -2.171443     -1.870963      0.740183
  C      -1.086899     -2.972150      0.578791
  C       0.085476     -2.321136     -0.197064
  C      -0.485517     -0.996922     -0.724681
  C      -1.423215     -0.565254      0.404886
  C      -4.253772     -1.065299      1.988435
  C     -10.001466      1.094058      5.509437
  C     -10.178405      0.760028      4.027449
  C     -10.028474     -0.729913      3.696962
  C      -8.602630     -1.236665      3.899289
  N      -8.445416     -2.672382      3.681112
  C      -8.708920     -3.060827      2.289307
  C      -8.144504     -4.463369      2.018689
  C      -8.115605     -5.276401      3.308677
  C      -7.134211     -4.669918      4.360158
  C      -7.731526     -4.918368      5.777943
  C      -6.882196     -4.424723      6.970379
  C      -7.269399     -5.307379      8.185703
  C      -8.388412     -6.234434      7.673989
  C      -8.081414     -6.362959      6.180281
  C      -7.131343     -3.142539      4.089983
  C      -2.962804     -1.313262     11.076863
  C      -3.432873     -2.718904     11.453879
  C      -2.739034     -3.849399     10.683106
  C      -3.059689     -3.829862      9.191029
  N      -2.336492     -4.812493      8.393373
  C      -2.652011     -6.197571      8.736522
  C      -1.758604     -7.141734      7.944258
  C      -1.914655     -6.908558      6.443392
  C      -1.749148     -5.428280      6.004113
  C      -0.252849     -4.995676      5.915202
  C      -0.031496     -3.648516      5.205453
  C       1.375845     -3.229791      5.629893
  C       1.395006     -3.580140      7.122201
  C       0.575147     -4.887771      7.237530
  C      -2.556070     -4.561199      6.977883
  H      -3.311323      4.730817     -0.499995
  H      -3.646887      4.988112      1.224804
  H      -4.985656      4.928387      0.060780
  H      -3.127875      2.554293      0.738929
  H      -4.461510      2.494598     -0.407705
  H      -4.742617      3.073991      2.594916
  H      -6.074842      3.041696      1.450717
  H      -6.018456      0.914351      2.642676
  H      -5.696569      0.685942      0.910147
  H      -4.156485      0.285961      4.219082
  H      -3.396326      1.751769      3.545222
  H      -1.711356      0.199659      4.569786
  H      -1.411994      0.577632      2.876867
  H      -2.429466     -1.987362      4.151257
  H      -1.049482     -1.807045      3.077107
  H      -2.899544     -1.986768     -0.081241
  H      -1.489427     -3.833132      0.027482
  H      -0.764096     -3.353572      1.558959
  H       0.920749     -2.107679      0.488143
  H       0.479224     -2.969790     -0.991329
  H       0.289199     -0.251525     -0.952821
  H      -1.062048     -1.169120     -1.649142
  H      -0.804376     -0.236665      1.253442
  H      -2.104082      0.256444      0.152059
  H      -4.941130     -1.406522      2.793122
  H      -4.748607     -1.263015      1.023899
  H     -10.707122      0.518236      6.128081
  H      -8.985514      0.868666      5.866888
  H     -10.184814      2.160878      5.700077
  H     -11.177104      1.091485      3.703038
  H      -9.456465      1.339613      3.426447
  H     -10.335859     -0.897068      2.653040
  H     -10.711322     -1.324258      4.327757
  H      -7.918356     -0.655282      3.235201
  H      -8.286048     -1.034099      4.934775
  H      -9.795599     -3.047138      2.119749
  H      -8.256076     -2.325270      1.586862
  H      -8.749661     -4.969033      1.252973
  H      -7.124150     -4.390876      1.610264
  H      -7.885563     -6.326237      3.096242
  H      -9.122125     -5.273738      3.751484
  H      -8.680061     -4.350713      5.770717
  H      -5.819335     -4.564593      6.720446
  H      -7.058361     -3.358595      7.179259
  H      -7.582621     -4.713520      9.055185
  H      -6.402390     -5.906329      8.506002
  H      -9.372530     -5.758279      7.811465
  H      -8.414681     -7.200306      8.197181
  H      -8.909300     -6.788269      5.596846
  H      -7.206131     -7.020521      6.059147
  H      -6.851419     -2.596162      4.997365
  H      -6.356886     -2.902776      3.332116
  H      -3.210296     -1.054651     10.036293
  H      -3.431976     -0.554952     11.719233
  H      -1.871786     -1.218895     11.190485
  H      -4.524664     -2.797982     11.312714
  H      -3.256980     -2.878545     12.528807
  H      -1.645923     -3.771123     10.806244
  H      -3.042552     -4.810976     11.122405
  H      -2.789466     -2.838231      8.790861
  H      -4.168385     -3.947784      9.062225
  H      -3.726733     -6.416482      8.520073
  H      -2.497345     -6.344742      9.812490
  H      -0.714471     -7.002603      8.258160
  H      -2.027869     -8.182901      8.178594
  H      -2.933946     -7.213806      6.150307
  H      -1.213503     -7.549250      5.888024
  H       0.242593     -5.762286      5.298271
  H      -0.759398     -2.900207      5.562831
  H      -0.163364     -3.720971      4.118324
  H       2.123140     -3.832544      5.087232
  H       1.593103     -2.171464      5.426759
  H       0.896916     -2.777166      7.690536
  H       2.409964     -3.679197      7.530849
  H       1.236784     -5.760078      7.334281
  H      -0.074053     -4.863096      8.118427
  H      -3.635350     -4.732338      6.719673
  H      -2.324830     -3.505080      6.772001
  N      -4.307084     -2.741696      5.039947
  N      -4.581688     -2.231756      6.354243
  H      -3.983546     -1.409448      6.532839
  H      -5.564296     -1.916024      6.410833
  H      -4.430447     -2.916704      7.126078
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965008012749
  N      -3.453407     -3.350459      2.322992
  C      -4.060218     -4.029400      1.161012
  C      -3.585140     -5.470865      1.130479
  N      -3.836662     -6.090770      2.447530
  C      -5.121319     -6.809365      2.535420
  C      -5.619840     -6.631212      3.962296
  N      -5.743500     -5.191682      4.220040
  Mo     -3.969978     -4.248541      4.032851
  N      -2.387819     -5.301780      4.656145
  C      -1.705555     -6.069138      3.603672
  C      -2.715049     -6.942579      2.888483
  H      -0.910301     -6.706792      4.013009
  H      -1.224914     -5.383223      2.881977
  H      -3.102952     -7.691854      3.591256
  H      -2.268432     -7.477486      2.032156
  H      -6.567555     -7.162821      4.104952
  H      -4.905950     -7.087829      4.668183
  H      -5.833609     -6.340783      1.844030
  H      -5.001030     -7.869140      2.247642
  H      -3.778728     -3.549661      0.215392
  H      -5.163489     -3.987305      1.207229
  H      -2.501724     -5.476180      0.954964
  H      -4.066726     -6.050336      0.324374
  C      -3.978770      4.486640      0.301917
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  C      -2.804027     -3.860089     10.671394
  C      -3.105693     -3.843260      9.175012
  N      -2.354960     -4.811193      8.384801
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  C       1.378303     -3.528860      7.104904
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  H      -3.283445      4.728024     -0.514578
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965076069734
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  H      -3.333148      4.740058     -0.470979
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  H      -4.488270      2.506355     -0.371201
  H      -4.700500      3.065218      2.641414
  H      -6.058384      3.044347      1.527864
  H      -5.988478      0.909414      2.697336
  H      -5.691992      0.690567      0.959315
  H      -4.110528      0.266683      4.241531
  H      -3.352732      1.733766      3.566798
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  H      -1.706597     -3.777355     10.825238
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  H      -2.815600     -2.829053      8.792959
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  H      -1.186523     -7.539136      5.905938
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965107621771
  N      -3.461191     -3.342660      2.332510
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  C      -4.011787      4.479393      0.288364
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  C      -5.267974      1.107991      1.843324
  N      -4.029240      0.372391      2.104301
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  H      -3.322564      4.716388     -0.534700
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  H      -4.724618      3.081689      2.583072
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  H      -6.012916      0.927686      2.654686
  H      -5.703457      0.687088      0.921818
  H      -4.153217      0.289007      4.221067
  H      -3.389332      1.752440      3.545367
  H      -1.709459      0.193455      4.570401
  H      -1.409600      0.573930      2.877821
  H      -2.431037     -1.990788      4.151140
  H      -1.053253     -1.813956      3.074454
  H      -2.903741     -1.989242     -0.082657
  H      -1.497536     -3.841334      0.031243
  H      -0.772361     -3.358359      1.561497
  H       0.917417     -2.126534      0.489450
  H       0.469494     -2.982938     -0.991315
  H       0.293617     -0.262817     -0.946772
  H      -1.060199     -1.173034     -1.648555
  H      -0.805732     -0.248743      1.257182
  H      -2.099078      0.252623      0.152677
  H      -4.939406     -1.402357      2.804214
  H      -4.760628     -1.262522      1.033954
  H     -10.651360      0.552336      6.146909
  H      -8.942345      0.923631      5.833186
  H     -10.164495      2.195466      5.679583
  H     -11.193339      1.086300      3.726164
  H      -9.483375      1.347274      3.400779
  H     -10.345307     -0.902152      2.676293
  H     -10.702378     -1.314017      4.358489
  H      -7.920775     -0.644588      3.236770
  H      -8.274176     -1.020590      4.939787
  H      -9.793869     -3.028463      2.124340
  H      -8.252217     -2.310513      1.594008
  H      -8.758623     -4.951969      1.253928
  H      -7.129784     -4.380390      1.606107
  H      -7.892233     -6.317591      3.090568
  H      -9.125367     -5.264075      3.749899
  H      -8.677740     -4.360865      5.774225
  H      -5.811709     -4.556872      6.716205
  H      -7.054832     -3.352769      7.170082
  H      -7.586570     -4.701378      9.048155
  H      -6.388396     -5.883862      8.516547
  H      -9.356757     -5.778251      7.809322
  H      -8.380564     -7.206964      8.198274
  H      -8.881244     -6.803653      5.597351
  H      -7.175197     -7.016643      6.057659
  H      -6.851806     -2.597276      5.008809
  H      -6.352194     -2.896358      3.343470
  H      -3.222101     -1.078357     10.051943
  H      -3.473651     -0.584586     11.732520
  H      -1.905503     -1.250488     11.230650
  H      -4.564923     -2.821871     11.303223
  H      -3.312629     -2.913779     12.535072
  H      -1.683935     -3.800222     10.823235
  H      -3.085718     -4.838782     11.122127
  H      -2.822200     -2.853313      8.803396
  H      -4.190402     -3.979429      9.054729
  H      -3.716275     -6.442031      8.512664
  H      -2.491891     -6.358250      9.808383
  H      -0.698423     -6.994388      8.259676
  H      -1.999940     -8.188282      8.171315
  H      -2.907277     -7.222546      6.141611
  H      -1.182141     -7.537720      5.884751
  H       0.251347     -5.737761      5.295801
  H      -0.766661     -2.880326      5.567088
  H      -0.190703     -3.700652      4.113920
  H       2.108765     -3.818686      5.056088
  H       1.588545     -2.155210      5.395998
  H       0.923104     -2.746321      7.670946
  H       2.426004     -3.661654      7.494812
  H       1.231476     -5.731910      7.345803
  H      -0.073440     -4.814347      8.112444
  H      -3.637231     -4.743645      6.717073
  H      -2.336914     -3.506695      6.779909
  N      -4.304266     -2.741006      5.038864
  N      -4.571481     -2.239765      6.358767
  H      -3.946733     -1.440922      6.553283
  H      -5.542012     -1.887299      6.411834
  H      -4.453784     -2.939067      7.123532
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965131944240
  N      -3.449144     -3.347872      2.331042
  C      -4.051198     -4.029638      1.168041
  C      -3.570282     -5.468840      1.138077
  N      -3.829110     -6.091395      2.453155
  C      -5.117281     -6.803618      2.535311
  C      -5.619414     -6.623553      3.959835
  N      -5.740691     -5.183073      4.214678
  Mo     -3.962991     -4.246968      4.040235
  N      -2.380535     -5.300144      4.664278
  C      -1.701017     -6.072608      3.613074
  C      -2.712402     -6.946374      2.900980
  H      -0.906303     -6.709211      4.024684
  H      -1.219285     -5.389811      2.889092
  H      -3.105593     -7.689430      3.608070
  H      -2.266823     -7.488468      2.048779
  H      -6.568732     -7.153580      4.100139
  H      -4.907529     -7.080123      4.668475
  H      -5.825637     -6.331142      1.842127
  H      -5.001550     -7.863796      2.247791
  H      -3.770374     -3.547503      0.223023
  H      -5.154531     -3.992896      1.213753
  H      -2.485590     -5.470302      0.969450
  H      -4.044535     -6.048391      0.327738
  C      -4.033804      4.475202      0.300805
  C      -4.145534      2.967390      0.515708
  C      -5.084617      2.601565      1.665134
  C      -5.270993      1.097452      1.857431
  N      -4.028737      0.365208      2.110350
  C      -3.462716      0.656161      3.421195
  C      -2.080786      0.029430      3.543415
  C      -2.071024     -1.477016      3.242866
  C      -2.970301     -1.935550      2.073665
  C      -2.178239     -1.875375      0.730330
  C      -1.095238     -2.976668      0.559572
  C       0.072120     -2.326100     -0.222876
  C      -0.498682     -0.997466     -0.740883
  C      -1.428573     -0.569666      0.396267
  C      -4.253205     -1.071126      1.998792
  C      -9.958035      1.128025      5.514974
  C     -10.177743      0.773125      4.043631
  C     -10.023525     -0.718920      3.725140
  C      -8.593882     -1.221548      3.912241
  N      -8.438851     -2.656872      3.688105
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  C      -8.145141     -4.439364      2.012906
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  C      -7.273407     -5.302948      8.178079
  C      -8.381115     -6.240798      7.659540
  C      -8.067083     -6.365785      6.166589
  C      -7.125657     -3.133477      4.092350
  C      -3.012304     -1.326006     11.083160
  C      -3.492039     -2.731985     11.446886
  C      -2.785929     -3.860460     10.685007
  C      -3.090734     -3.842547      9.189367
  N      -2.346223     -4.813979      8.396676
  C      -2.643707     -6.203023      8.739730
  C      -1.737054     -7.138587      7.952303
  C      -1.893091     -6.909145      6.450089
  C      -1.741449     -5.428049      6.009806
  C      -0.250106     -4.981762      5.921221
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  C       1.413225     -3.569712      7.108655
  C       0.573699     -4.862976      7.243790
  C      -2.560656     -4.566103      6.980831
  H      -3.350552      4.715484     -0.526260
  H      -3.653666      4.976468      1.204433
  H      -5.013734      4.918158      0.065070
  H      -3.149590      2.540135      0.712638
  H      -4.504785      2.482459     -0.408643
  H      -4.727928      3.071168      2.597419
  H      -6.081807      3.035580      1.479116
  H      -6.010943      0.913722      2.672514
  H      -5.710280      0.677134      0.937496
  H      -4.141523      0.276257      4.227371
  H      -3.386713      1.744428      3.551390
  H      -1.695075      0.189316      4.563563
  H      -1.406298      0.574809      2.870072
  H      -2.409417     -1.996649      4.143623
  H      -1.039648     -1.811215      3.058233
  H      -2.911332     -1.986891     -0.086761
  H      -1.501671     -3.837571      0.011133
  H      -0.765875     -3.358186      1.537425
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  H       0.455705     -2.972496     -1.024253
  H       0.277334     -0.252886     -0.967685
  H      -1.080382     -1.162314     -1.663207
  H      -0.806392     -0.248144      1.244160
  H      -2.108218      0.255172      0.150387
  H      -4.929529     -1.413893      2.811905
  H      -4.760579     -1.270064      1.040900
  H     -10.633926      0.548956      6.163267
  H      -8.927173      0.924272      5.840997
  H     -10.152599      2.194330      5.697850
  H     -11.189610      1.090252      3.746395
  H      -9.481121      1.352726      3.413368
  H     -10.343829     -0.894441      2.686500
  H     -10.696429     -1.311163      4.368634
  H      -7.917477     -0.638367      3.242608
  H      -8.267843     -1.019817      4.944960
  H      -9.792554     -3.021020      2.126465
  H      -8.253336     -2.298515      1.595134
  H      -8.754488     -4.939290      1.246771
  H      -7.126372     -4.366370      1.600278
  H      -7.885651     -6.310115      3.078253
  H      -9.119978     -5.260445      3.741459
  H      -8.676490     -4.353966      5.763834
  H      -5.815171     -4.567671      6.715538
  H      -7.052248     -3.356884      7.167017
  H      -7.601917     -4.705659      9.039601
  H      -6.405965     -5.892705      8.513097
  H      -9.370204     -5.773978      7.792496
  H      -8.400985     -7.207363      8.181862
  H      -8.891027     -6.795307      5.580432
  H      -7.187591     -7.017439      6.046128
  H      -6.843565     -2.594779      5.004327
  H      -6.349252     -2.892479      3.336839
  H      -3.233995     -1.066322     10.036700
  H      -3.497349     -0.568205     11.714353
  H      -1.924538     -1.232345     11.224321
  H      -4.581149     -2.808895     11.284400
  H      -3.336346     -2.894845     12.524420
  H      -1.694524     -3.779155     10.820838
  H      -3.092440     -4.822994     11.120424
  H      -2.829460     -2.846226      8.794373
  H      -4.195929     -3.974144      9.047146
  H      -3.714742     -6.438133      8.522241
  H      -2.489596     -6.344970      9.816673
  H      -0.695925     -6.984012      8.268550
  H      -1.994678     -8.182065      8.188493
  H      -2.908712     -7.224744      6.155664
  H      -1.184193     -7.543243      5.897080
  H       0.253572     -5.743844      5.305213
  H      -0.758940     -2.884281      5.576688
  H      -0.185735     -3.706669      4.123313
  H       2.112814     -3.832725      5.063811
  H       1.598974     -2.167664      5.406341
  H       0.938276     -2.756276      7.681588
  H       2.433041     -3.683822      7.501206
  H       1.220055     -5.744015      7.363723
  H      -0.081042     -4.813362      8.119999
  H      -3.637764     -4.748894      6.716098
  H      -2.341043     -3.508123      6.773893
  N      -4.290730     -2.737662      5.035769
  N      -4.549186     -2.239311      6.360094
  H      -3.929440     -1.435263      6.548321
  H      -5.522385     -1.896284      6.423636
  H      -4.415735     -2.937675      7.122991
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965147793743
  N      -3.460249     -3.348011      2.333976
  C      -4.062759     -4.030489      1.171776
  C      -3.578384     -5.468496      1.139721
  N      -3.832026     -6.092902      2.454472
  C      -5.117088     -6.810033      2.538850
  C      -5.620834     -6.627665      3.962658
  N      -5.746200     -5.186755      4.213864
  Mo     -3.970173     -4.247512      4.043305
  N      -2.383904     -5.296567      4.664664
  C      -1.702500     -6.064464      3.611577
  C      -2.710453     -6.942297      2.899375
  H      -0.904196     -6.697569      4.021645
  H      -1.224764     -5.378368      2.888031
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  H      -2.263002     -7.480558      2.045661
  H      -6.568637     -7.159870      4.103873
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  H      -5.827075     -6.342769      1.843908
  H      -4.997004     -7.870703      2.254783
  H      -3.785425     -3.546911      0.226777
  H      -5.166129     -3.996744      1.220237
  H      -2.494168     -5.467324      0.968644
  H      -4.053173     -6.048556      0.329999
  C      -4.004376      4.481653      0.308132
  C      -4.124042      2.974115      0.520365
  C      -5.063349      2.611313      1.670493
  C      -5.257962      1.107944      1.860154
  N      -4.019802      0.368973      2.113024
  C      -3.453322      0.656925      3.424282
  C      -2.075205      0.022117      3.548249
  C      -2.073131     -1.484470      3.247126
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  C       0.071008     -2.331812     -0.215351
  C      -0.499764     -1.004503     -0.736811
  C      -1.430379     -0.574808      0.398842
  C      -4.252303     -1.066136      2.002306
  C      -9.953423      1.129694      5.496089
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  C      -8.602206     -1.229575      3.905568
  N      -8.447784     -2.665514      3.685766
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  C      -7.133795     -3.140333      4.089201
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  N      -2.342698     -4.810678      8.396122
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  C      -1.724623     -7.132293      7.949812
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  C      -0.251035     -4.966559      5.910165
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  C       1.367967     -3.205530      5.587679
  C       1.421670     -3.551667      7.080949
  C       0.581265     -4.843347      7.226696
  C      -2.559518     -4.562318      6.980847
  H      -3.321225      4.719764     -0.519560
  H      -3.620037      4.979061      1.212032
  H      -4.982188      4.930413      0.074868
  H      -3.130227      2.541066      0.714997
  H      -4.487244      2.492916     -0.404336
  H      -4.702526      3.077044      2.603105
  H      -6.058347      3.051353      1.487034
  H      -5.999727      0.926669      2.674112
  H      -5.698438      0.691571      0.939072
  H      -4.135136      0.281161      4.229608
  H      -3.371249      1.744801      3.554217
  H      -1.690221      0.179560      4.568961
  H      -1.396825      0.564073      2.876342
  H      -2.414676     -2.002682      4.147530
  H      -1.043486     -1.824104      3.062968
  H      -2.912200     -1.993010     -0.083293
  H      -1.502025     -3.843328      0.020920
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  H       0.455273     -2.979767     -1.015077
  H       0.276161     -0.260200     -0.964666
  H      -1.080891     -1.171579     -1.659013
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  H      -2.109724      0.249659      0.151123
  H      -4.929692     -1.404564      2.816033
  H      -4.761423     -1.262920      1.044907
  H     -10.624393      0.553936      6.152309
  H      -8.920075      0.928167      5.815844
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  H     -11.196746      1.082390      3.735731
  H      -9.490365      1.342251      3.390305
  H     -10.354073     -0.908025      2.680967
  H     -10.703727     -1.314985      4.366126
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  H      -7.138800     -4.380621      1.600404
  H      -7.895036     -6.319875      3.085875
  H      -9.127660     -5.268268      3.748487
  H      -8.678987     -4.355222      5.767739
  H      -5.816214     -4.572115      6.715343
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  H      -8.402620     -7.199692      8.193788
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  H      -6.850813     -2.599285      4.999263
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  H      -3.227656     -1.069855     10.060228
  H      -3.505935     -0.585412     11.739241
  H      -1.929940     -1.248386     11.258687
  H      -4.590013     -2.819811     11.282393
  H      -3.355279     -2.919170     12.531154
  H      -1.702064     -3.790724     10.829395
  H      -3.101460     -4.835934     11.115826
  H      -2.827230     -2.845233      8.803240
  H      -4.195149     -3.973929      9.042443
  H      -3.705076     -6.439862      8.519972
  H      -2.480699     -6.342777      9.814767
  H      -0.684181     -6.973705      8.265858
  H      -1.978161     -8.176774      8.185753
  H      -2.896099     -7.224416      6.153679
  H      -1.169880     -7.532567      5.894396
  H       0.252922     -5.725484      5.290431
  H      -0.768628     -2.869987      5.572352
  H      -0.209052     -3.689895      4.112162
  H       2.099079     -3.812654      5.028354
  H       1.586755     -2.148816      5.377633
  H       0.955600     -2.737296      7.659502
  H       2.445968     -3.667682      7.460945
  H       1.226802     -5.724837      7.347244
  H      -0.068193     -4.789113      8.106409
  H      -3.636439     -4.748332      6.717188
  H      -2.343349     -3.503651      6.774338
  N      -4.302094     -2.737101      5.036744
  N      -4.558618     -2.246373      6.365203
  H      -3.942209     -1.440468      6.555282
  H      -5.533111     -1.908427      6.433652
  H      -4.419154     -2.947374      7.124299
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965159911921
  N      -3.455588     -3.347163      2.333358
  C      -4.055543     -4.031418      1.170629
  C      -3.569922     -5.469036      1.140175
  N      -3.827357     -6.093240      2.454315
  C      -5.114088     -6.807516      2.536427
  C      -5.619091     -6.623821      3.959418
  N      -5.742995     -5.182491      4.209117
  Mo     -3.965012     -4.246508      4.042667
  N      -2.379562     -5.296336      4.664993
  C      -1.699348     -6.067872      3.613597
  C      -2.708683     -6.944705      2.902495
  H      -0.902633     -6.701873      4.025458
  H      -1.219458     -5.384374      2.889019
  H      -3.100063     -7.688001      3.610301
  H      -2.261789     -7.486514      2.050711
  H      -6.567619     -7.155008      4.100244
  H      -4.907439     -7.076667      4.670640
  H      -5.822228     -6.338795      1.840489
  H      -4.995968     -7.868446      2.252591
  H      -3.777319     -3.548049      0.225709
  H      -5.158962     -3.998794      1.217525
  H      -2.485214     -5.467156      0.972218
  H      -4.041855     -6.049548      0.329079
  C      -4.026797      4.476683      0.293760
  C      -4.141604      2.969135      0.508810
  C      -5.079344      2.605430      1.659949
  C      -5.268649      1.101801      1.852828
  N      -4.028065      0.367652      2.107998
  C      -3.464432      0.658973      3.419739
  C      -2.084232      0.029417      3.546332
  C      -2.075512     -1.477302      3.245978
  C      -2.973935     -1.935368      2.075677
  C      -2.179052     -1.876557      0.733430
  C      -1.095136     -2.977530      0.566214
  C       0.074190     -2.327296     -0.213144
  C      -0.496386     -1.000301     -0.735476
  C      -1.428966     -0.571105      0.398746
  C      -4.255001     -1.068490      1.998649
  C      -9.951221      1.137118      5.501145
  C     -10.182738      0.772336      4.034120
  C     -10.028604     -0.721258      3.723714
  C      -8.598598     -1.222867      3.910103
  N      -8.443996     -2.658689      3.688757
  C      -8.713942     -3.041999      2.296150
  C      -8.155293     -4.444452      2.015915
  C      -8.120506     -5.263427      3.301838
  C      -7.132649     -4.663144      4.352082
  C      -7.721741     -4.917001      5.771966
  C      -6.872582     -4.418389      6.960116
  C      -7.265989     -5.290869      8.181698
  C      -8.370400     -6.235158      7.667412
  C      -8.057325     -6.364822      6.174677
  C      -7.129862     -3.134568      4.091492
  C      -3.010179     -1.343561     11.108488
  C      -3.508555     -2.748001     11.452505
  C      -2.804633     -3.876476     10.688606
  C      -3.096147     -3.846129      9.190403
  N      -2.348460     -4.814735      8.397060
  C      -2.646226     -6.204610      8.735543
  C      -1.735870     -7.137651      7.949617
  C      -1.886777     -6.905299      6.447386
  C      -1.738738     -5.423172      6.009508
  C      -0.248787     -4.972463      5.916668
  C      -0.043149     -3.623402      5.206703
  C       1.378912     -3.220322      5.596337
  C       1.433111     -3.569825      7.089040
  C       0.581635     -4.854420      7.234719
  C      -2.559054     -4.563104      6.981396
  H      -3.344716      4.715545     -0.534677
  H      -3.643695      4.977027      1.196638
  H      -5.006172      4.921923      0.060035
  H      -3.146283      2.539579      0.703819
  H      -4.503607      2.485086     -0.414936
  H      -4.720039      3.074539      2.591508
  H      -6.075993      3.041553      1.475782
  H      -6.010097      0.919692      2.666880
  H      -5.707434      0.681834      0.932515
  H      -4.146201      0.281487      4.224443
  H      -3.386626      1.747275      3.548935
  H      -1.701835      0.188999      4.567736
  H      -1.406688      0.573731      2.875411
  H      -2.415345     -1.996548      4.146424
  H      -1.044209     -1.812454      3.062795
  H      -2.910445     -1.989232     -0.084912
  H      -1.499730     -3.838664      0.016901
  H      -0.768710     -3.358880      1.545017
  H       0.914079     -2.120504      0.468352
  H       0.461214     -2.974575     -1.012162
  H       0.279568     -0.255599     -0.962153
  H      -1.076081     -1.167712     -1.658576
  H      -0.809286     -0.247700      1.247364
  H      -2.108334      0.253053      0.149837
  H      -4.931774     -1.408682      2.812252
  H      -4.762586     -1.268330      1.041034
  H     -10.618747      0.559415      6.159284
  H      -8.916574      0.939725      5.818993
  H     -10.148409      2.203782      5.679144
  H     -11.197646      1.085516      3.743166
  H      -9.492501      1.349266      3.394455
  H     -10.351386     -0.902271      2.686755
  H     -10.699725     -1.310410      4.371901
  H      -7.923050     -0.641254      3.238401
  H      -8.271431     -1.018524      4.942002
  H      -9.801100     -3.024898      2.130151
  H      -8.262293     -2.304482      1.594746
  H      -8.767604     -4.945395      1.252787
  H      -7.137919     -4.373132      1.599583
  H      -7.893729     -6.313067      3.084102
  H      -9.125094     -5.261418      3.749051
  H      -8.673986     -4.355804      5.768922
  H      -5.808986     -4.564186      6.713569
  H      -7.043829     -3.349691      7.160845
  H      -7.597872     -4.689215      9.038885
  H      -6.397390     -5.875773      8.521945
  H      -9.361247     -5.771805      7.799221
  H      -8.386178     -7.199704      8.193554
  H      -8.880370     -6.799407      5.590988
  H      -7.175557     -7.013607      6.055443
  H      -6.846857     -2.595736      5.002950
  H      -6.354264     -2.894059      3.335104
  H      -3.213438     -1.072247     10.061284
  H      -3.497327     -0.586661     11.739112
  H      -1.923833     -1.261706     11.266713
  H      -4.596348     -2.812350     11.276204
  H      -3.367889     -2.922427     12.530300
  H      -1.713847     -3.804613     10.834566
  H      -3.122171     -4.839751     11.114366
  H      -2.827596     -2.847969      8.805083
  H      -4.200501     -3.972243      9.036997
  H      -3.716184     -6.440156      8.513364
  H      -2.496515     -6.348590      9.812846
  H      -0.696140     -6.983302      8.270173
  H      -1.994125     -8.181582      8.183076
  H      -2.900258     -7.223910      6.148649
  H      -1.173797     -7.536073      5.895797
  H       0.254704     -5.730985      5.296042
  H      -0.755921     -2.872171      5.586743
  H      -0.204133     -3.690518      4.122599
  H       2.104943     -3.831229      5.034400
  H       1.604618     -2.164713      5.387891
  H       0.975746     -2.752412      7.670327
  H       2.457379     -3.695479      7.466167
  H       1.219340     -5.741230      7.358339
  H      -0.069429     -4.793519      8.112902
  H      -3.635976     -4.743688      6.713370
  H      -2.337823     -3.504932      6.777815
  N      -4.296639     -2.737719      5.036776
  N      -4.556250     -2.246324      6.363930
  H      -3.930455     -1.448970      6.560579
  H      -5.526269     -1.894246      6.425264
  H      -4.432939     -2.950325      7.123298
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965165951950
  N      -3.458897     -3.346339      2.336562
  C      -4.058957     -4.030769      1.174006
  C      -3.571706     -5.467631      1.142994
  N      -3.829146     -6.092782      2.456755
  C      -5.116188     -6.806331      2.538833
  C      -5.620831     -6.622692      3.961809
  N      -5.745040     -5.181278      4.211261
  Mo     -3.966727     -4.246305      4.045800
  N      -2.380137     -5.295337      4.666358
  C      -1.700730     -6.066894      3.614536
  C      -2.710698     -6.944306      2.905127
  H      -0.903182     -6.700179      4.025860
  H      -1.222033     -5.383428      2.889152
  H      -3.102173     -7.686438      3.614216
  H      -2.264701     -7.487453      2.053739
  H      -6.569086     -7.154393      4.102990
  H      -4.908395     -7.074869      4.672791
  H      -5.824264     -6.337098      1.843081
  H      -4.998818     -7.867246      2.254785
  H      -3.781795     -3.546826      0.228909
  H      -5.162324     -3.999500      1.221799
  H      -2.486888     -5.464470      0.975447
  H      -4.042706     -6.048092      0.331316
  C      -4.024703      4.475941      0.296933
  C      -4.141255      2.968735      0.513359
  C      -5.077366      2.607213      1.666457
  C      -5.268024      1.104017      1.861150
  N      -4.027741      0.368411      2.113863
  C      -3.460972      0.658405      3.424635
  C      -2.081212      0.027175      3.548179
  C      -2.074611     -1.479309      3.246988
  C      -2.976076     -1.935520      2.078464
  C      -2.183648     -1.878082      0.734908
  C      -1.098937     -2.978496      0.568310
  C       0.070520     -2.327690     -0.210209
  C      -0.501605     -1.002581     -0.735491
  C      -1.435517     -0.572216      0.397225
  C      -4.256357     -1.067299      2.004148
  C      -9.963561      1.140953      5.487221
  C     -10.188046      0.772514      4.020001
  C     -10.029891     -0.721377      3.712388
  C      -8.600188     -1.221864      3.905416
  N      -8.444054     -2.657754      3.684703
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  C      -8.148118     -4.443218      2.012232
  C      -8.118302     -5.262877      3.297802
  C      -7.134804     -4.662555      4.351792
  C      -7.727602     -4.918124      5.769771
  C      -6.879610     -4.423899      6.960604
  C      -7.276601     -5.298613      8.179389
  C      -8.383029     -6.238551      7.661465
  C      -8.068328     -6.365767      6.168894
  C      -7.131418     -3.133493      4.092736
  C      -2.998936     -1.342399     11.104948
  C      -3.494527     -2.746169     11.455490
  C      -2.792134     -3.875773     10.692063
  C      -3.090523     -3.849537      9.195241
  N      -2.342358     -4.816068      8.399780
  C      -2.633714     -6.207013      8.739924
  C      -1.724543     -7.137312      7.949373
  C      -1.883124     -6.904719      6.448013
  C      -1.738415     -5.422253      6.010692
  C      -0.249564     -4.969361      5.917541
  C      -0.045132     -3.619767      5.208643
  C       1.379956     -3.221470      5.591813
  C       1.440794     -3.572411      7.084202
  C       0.580878     -4.851130      7.235150
  C      -2.558481     -4.564936      6.984861
  H      -3.343987      4.713252     -0.533068
  H      -3.639057      4.976422      1.198659
  H      -5.003923      4.922409      0.064861
  H      -3.146162      2.537937      0.706916
  H      -4.505570      2.484476     -0.409372
  H      -4.715976      3.076975      2.596864
  H      -6.073871      3.044228      1.483581
  H      -6.007689      0.923489      2.677277
  H      -5.709825      0.683844      0.942349
  H      -4.141788      0.281372      4.230481
  H      -3.381616      1.746475      3.554462
  H      -1.696584      0.185985      4.568881
  H      -1.404381      0.571013      2.875982
  H      -2.412633     -1.999198      4.147735
  H      -1.043960     -1.815119      3.061056
  H      -2.916332     -1.993012     -0.081979
  H      -1.502939     -3.839760      0.018641
  H      -0.773045     -3.360053      1.547311
  H       0.908888     -2.118236      0.472352
  H       0.460053     -2.975563     -1.007537
  H       0.273422     -0.257260     -0.963292
  H      -1.080505     -1.172849     -1.658583
  H      -0.817053     -0.245208      1.245530
  H      -2.116211      0.250091      0.145801
  H      -4.932035     -1.407312      2.818865
  H      -4.765754     -1.266075      1.047299
  H     -10.630829      0.561477      6.144092
  H      -8.929336      0.949129      5.809330
  H     -10.166329      2.207021      5.662507
  H     -11.202363      1.083071      3.724191
  H      -9.496280      1.349780      3.382312
  H     -10.347890     -0.903917      2.674234
  H     -10.703045     -1.310795      4.358226
  H      -7.921646     -0.639840      3.236868
  H      -8.278118     -1.017379      4.938866
  H      -9.794617     -3.024157      2.120475
  H      -8.253921     -2.302989      1.591530
  H      -8.757322     -4.943736      1.246329
  H      -7.129142     -4.371646      1.599964
  H      -7.889872     -6.312391      3.080669
  H      -9.124682     -5.261681      3.741019
  H      -8.678225     -4.354161      5.765709
  H      -5.815740     -4.570765      6.715573
  H      -7.049057     -3.355409      7.163665
  H      -7.607833     -4.698358      9.037808
  H      -6.409956     -5.886834      8.518950
  H      -9.372748     -5.772647      7.792847
  H      -8.402382     -7.204186      8.185494
  H      -8.891999     -6.796435      5.583175
  H      -7.188497     -7.017130      6.049304
  H      -6.852623     -2.596026      5.006361
  H      -6.352581     -2.892079      3.339966
  H      -3.205347     -1.075151     10.057238
  H      -3.485158     -0.583685     11.734117
  H      -1.912212     -1.258724     11.259561
  H      -4.582950     -2.812253     11.283723
  H      -3.349379     -2.916940     12.533286
  H      -1.700805     -3.801606     10.832802
  H      -3.106120     -4.838442     11.121725
  H      -2.828566     -2.850745      8.806760
  H      -4.194981     -3.981230      9.047323
  H      -3.704027     -6.446349      8.523315
  H      -2.478031     -6.350347      9.816414
  H      -0.683686     -6.980309      8.264999
  H      -1.979012     -8.181983      8.183747
  H      -2.897778     -7.224048      6.154104
  H      -1.172317     -7.534531      5.892526
  H       0.255007     -5.726679      5.296156
  H      -0.754182     -2.867430      5.593871
  H      -0.211797     -3.684804      4.125382
  H       2.101074     -3.834234      5.025558
  H       1.608367     -2.166497      5.383196
  H       0.993275     -2.751991      7.668808
  H       2.466564     -3.705506      7.454544
  H       1.212289     -5.741723      7.363852
  H      -0.070790     -4.782080      8.112474
  H      -3.635752     -4.748423      6.720271
  H      -2.341377     -3.506004      6.780745
  N      -4.296891     -2.737614      5.039393
  N      -4.556861     -2.243261      6.364942
  H      -3.925659     -1.450489      6.563169
  H      -5.523971     -1.882844      6.422234
  H      -4.441784     -2.946775      7.126206
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965173807762
  N      -3.459494     -3.345312      2.336687
  C      -4.060649     -4.030569      1.175177
  C      -3.572284     -5.467089      1.143587
  N      -3.827450     -6.092654      2.457421
  C      -5.113696     -6.807401      2.541240
  C      -5.618377     -6.622123      3.964079
  N      -5.743699     -5.180449      4.211858
  Mo     -3.965708     -4.245220      4.046493
  N      -2.378118     -5.293161      4.666191
  C      -1.698010     -6.063114      3.613735
  C      -2.707209     -6.942128      2.904809
  H      -0.899064     -6.695128      4.024201
  H      -1.221045     -5.378604      2.888182
  H      -3.096897     -7.685053      3.614020
  H      -2.260770     -7.484438      2.053080
  H      -6.566089     -7.154528      4.106237
  H      -4.905219     -7.072577      4.675405
  H      -5.822495     -6.340160      1.844887
  H      -4.995477     -7.868696      2.258932
  H      -3.785462     -3.546720      0.229503
  H      -5.163955     -4.000296      1.224662
  H      -2.487713     -5.463000      0.974528
  H      -4.043930     -6.047699      0.332352
  C      -4.025174      4.475188      0.291260
  C      -4.142114      2.968165      0.508776
  C      -5.079028      2.607593      1.661518
  C      -5.269851      1.104540      1.857253
  N      -4.029621      0.369206      2.110928
  C      -3.463183      0.660427      3.421627
  C      -2.083348      0.029428      3.545964
  C      -2.076180     -1.477238      3.245807
  C      -2.977539     -1.934467      2.077569
  C      -2.185193     -1.877175      0.734030
  C      -1.101260     -2.978354      0.566985
  C       0.069978     -2.327237     -0.208565
  C      -0.501150     -1.002030     -0.734526
  C      -1.436547     -0.571453      0.396909
  C      -4.258073     -1.066680      2.002382
  C      -9.946427      1.142568      5.488128
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  C     -10.029713     -0.722297      3.717432
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  N      -8.444494     -2.659755      3.684828
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  C      -7.130810     -3.134103      4.090173
  C      -3.006966     -1.350312     11.115427
  C      -3.508815     -2.754305     11.456082
  C      -2.804083     -3.882629     10.692723
  C      -3.096265     -3.852401      9.194744
  N      -2.345354     -4.817147      8.399736
  C      -2.635189     -6.208721      8.738191
  C      -1.723075     -7.136701      7.948361
  C      -1.880185     -6.903542      6.447024
  C      -1.736838     -5.420592      6.010678
  C      -0.248500     -4.965992      5.918156
  C      -0.044770     -3.615431      5.211358
  C       1.383432     -3.222339      5.588009
  C       1.451500     -3.576414      7.079541
  C       0.582606     -4.848987      7.235079
  C      -2.558859     -4.564850      6.984598
  H      -3.344008      4.711736     -0.538574
  H      -3.639866      4.976257      1.192793
  H      -5.004206      4.921634      0.058382
  H      -3.147219      2.537414      0.703382
  H      -4.505907      2.483276     -0.413821
  H      -4.718203      3.078061      2.591779
  H      -6.075380      3.044493      1.477582
  H      -6.009741      0.924639      2.673291
  H      -5.711343      0.683745      0.938606
  H      -4.144187      0.284124      4.227586
  H      -3.383863      1.748612      3.550519
  H      -1.698892      0.189165      4.566592
  H      -1.406465      0.572802      2.873442
  H      -2.413883     -1.996918      4.146802
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  H      -2.918020     -1.991256     -0.082816
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  H       0.274296     -0.256858     -0.961332
  H      -1.078837     -1.172294     -1.658390
  H      -0.819137     -0.244020      1.245813
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  H      -8.272791     -1.018063      4.936012
  H      -9.798711     -3.030183      2.124775
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  H      -8.759281     -4.948583      1.248977
  H      -7.131545     -4.373764      1.600188
  H      -7.886950     -6.314662      3.083225
  H      -9.122901     -5.265666      3.744307
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  H      -7.045258     -3.352439      7.162423
  H      -7.608384     -4.691529      9.037983
  H      -6.411236     -5.882222      8.522478
  H      -9.373288     -5.766598      7.794245
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  H      -6.849836     -2.595013      5.002123
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  H      -3.496030     -0.593074     11.744155
  H      -1.921265     -1.270168     11.278755
  H      -4.596163     -2.816652     11.276393
  H      -3.371862     -2.930139     12.534129
  H      -1.713300     -3.809665     10.838146
  H      -3.120501     -4.846184     11.118614
  H      -2.832532     -2.852750      8.809818
  H      -4.200186     -3.983517      9.042127
  H      -3.704699     -6.449660      8.519321
  H      -2.481216     -6.352820      9.814833
  H      -0.682950     -6.977827      8.265395
  H      -1.975773     -8.182009      8.181850
  H      -2.894120     -7.224016      6.151804
  H      -1.167971     -7.532220      5.892110
  H       0.256869     -5.721566      5.295147
  H      -0.749727     -2.862189      5.602560
  H      -0.217366     -3.677534      4.128958
  H       2.099361     -3.836225      5.016424
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  H       1.014572     -2.753472      7.668396
  H       2.478815     -3.717854      7.442324
  H       1.207335     -5.743643      7.367933
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965179813323
  N      -3.460448     -3.347613      2.335705
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  C      -3.570987     -5.470164      1.143791
  N      -3.825499     -6.095623      2.457535
  C      -5.111214     -6.811138      2.541508
  C      -5.618366     -6.622867      3.963163
  N      -5.744574     -5.180628      4.207741
  Mo     -3.965905     -4.246766      4.045893
  N      -2.376926     -5.292425      4.666079
  C      -1.696146     -6.062373      3.614131
  C      -2.704295     -6.943111      2.905546
  H      -0.896457     -6.693193      4.024950
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  H      -2.486471     -5.464723      0.974657
  H      -4.041855     -6.051473      0.332547
  C      -4.020284      4.476676      0.299076
  C      -4.138449      2.969404      0.514114
  C      -5.074813      2.607655      1.666936
  C      -5.266886      1.104416      1.859988
  N      -4.027128      0.367731      2.111771
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  C      -3.099357     -3.848238      9.192226
  N      -2.346116     -4.812596      8.399028
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  C      -1.719806     -7.131471      7.950872
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  C       1.466476     -3.583406      7.071666
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  C      -2.559850     -4.562804      6.983535
  H      -3.339624      4.714018     -0.530936
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  H      -4.503432      2.486450     -0.409021
  H      -4.712796      3.076013      2.597796
  H      -6.070865      3.045884      1.484565
  H      -6.006547      0.923529      2.675996
  H      -5.709025      0.685687      0.940735
  H      -4.139933      0.281510      4.228424
  H      -3.378714      1.745582      3.551699
  H      -1.694941      0.183496      4.565551
  H      -1.402903      0.569044      2.872962
  H      -2.408218     -2.002370      4.143540
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  H      -4.932391     -1.406769      2.818519
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  H     -10.354555     -0.905817      2.681823
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  H      -8.274337     -1.018730      4.936990
  H      -9.802009     -3.029781      2.126490
  H      -8.264528     -2.306299      1.591045
  H      -8.763511     -4.947370      1.248474
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  H      -7.889770     -6.314345      3.081464
  H      -9.124779     -5.265367      3.744283
  H      -8.677242     -4.353660      5.764172
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  H      -8.401384     -7.196557      8.190448
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  H      -3.198817     -1.072756     10.073669
  H      -3.503404     -0.593230     11.749614
  H      -1.927105     -1.274203     11.295383
  H      -4.607356     -2.811057     11.265197
  H      -3.393531     -2.933576     12.531988
  H      -1.724450     -3.810751     10.842636
  H      -3.134690     -4.845422     11.114097
  H      -2.832625     -2.848308      8.810248
  H      -4.202748     -3.977735      9.034165
  H      -3.702679     -6.447146      8.520365
  H      -2.479765     -6.346399      9.816173
  H      -0.680020     -6.970666      8.267934
  H      -1.970906     -8.176827      8.185961
  H      -2.890529     -7.223272      6.154450
  H      -1.163891     -7.529174      5.895266
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  H      -0.229356     -3.664406      4.134816
  H       2.093509     -3.836263      5.000859
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  H       2.496409     -3.738179      7.421250
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  H      -3.636157     -4.748945      6.717143
  H      -2.345087     -3.503358      6.779535
  N      -4.296064     -2.735741      5.038906
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  H      -5.522483     -1.888544      6.427734
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965185364053
  N      -3.461251     -3.346476      2.336593
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  C      -3.571506     -5.469385      1.145214
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  N      -5.743812     -5.178981      4.209536
  Mo     -3.965327     -4.245195      4.047356
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  C      -2.703500     -6.941813      2.906603
  H      -0.895210     -6.690985      4.025065
  H      -1.219465     -5.376051      2.888030
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  H      -2.487057     -5.463131      0.975679
  H      -4.042251     -6.050916      0.334035
  C      -4.020661      4.477378      0.296268
  C      -4.138539      2.970153      0.511712
  C      -5.076035      2.608473      1.663651
  C      -5.267946      1.105236      1.856898
  N      -4.028271      0.368790      2.109789
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  C      -8.602194     -1.223657      3.905408
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  C      -2.560070     -4.563003      6.984213
  H      -3.339139      4.714670     -0.533064
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  H      -4.502388      2.486734     -0.411638
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  H      -6.071994      3.046435      1.480103
  H      -6.008171      0.924369      2.672383
  H      -5.709280      0.686155      0.937410
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  H       0.473243     -2.974090     -0.993449
  H       0.269280     -0.258851     -0.966965
  H      -1.078097     -1.184117     -1.662300
  H      -0.829950     -0.237879      1.237003
  H      -2.127104      0.244495      0.130287
  H      -4.934009     -1.405265      2.817103
  H      -4.768276     -1.266149      1.045156
  H     -10.616068      0.562796      6.150130
  H      -8.916770      0.949253      5.803374
  H     -10.154187      2.207650      5.663467
  H     -11.203099      1.082170      3.732516
  H      -9.498711      1.347203      3.380226
  H     -10.354332     -0.906748      2.679772
  H     -10.703035     -1.310933      4.365944
  H      -7.925440     -0.642385      3.234475
  H      -8.276988     -1.018124      4.937699
  H      -9.801361     -3.030284      2.126653
  H      -8.263765     -2.306510      1.591724
  H      -8.762228     -4.947636      1.249516
  H      -7.134304     -4.373002      1.600153
  H      -7.888347     -6.313942      3.083221
  H      -9.124047     -5.265296      3.745308
  H      -8.676458     -4.351750      5.765601
  H      -5.814485     -4.570060      6.717377
  H      -7.044970     -3.350373      7.160659
  H      -7.611530     -4.686767      9.037155
  H      -6.413139     -5.877836      8.525387
  H      -9.374189     -5.764886      7.793025
  H      -8.404618     -7.195454      8.191008
  H      -8.889937     -6.794560      5.586782
  H      -7.187250     -7.014100      6.056536
  H      -6.851405     -2.595067      5.003167
  H      -6.355751     -2.892441      3.335375
  H      -3.196969     -1.076513     10.073794
  H      -3.504138     -0.596081     11.749064
  H      -1.928214     -1.280191     11.298063
  H      -4.611380     -2.811962     11.263171
  H      -3.399929     -2.936659     12.532049
  H      -1.729476     -3.816780     10.845834
  H      -3.142286     -4.848943     11.113917
  H      -2.834512     -2.850230      8.812144
  H      -4.204626     -3.980454      9.032941
  H      -3.701381     -6.450358      8.519307
  H      -2.478826     -6.349056      9.815365
  H      -0.678233     -6.970016      8.267360
  H      -1.967684     -8.177455      8.183671
  H      -2.887445     -7.223153      6.152494
  H      -1.160361     -7.526934      5.893922
  H       0.257889     -5.707277      5.288565
  H      -0.738932     -2.847827      5.632073
  H      -0.238831     -3.653661      4.140781
  H       2.089924     -3.842042      4.986788
  H       1.628763     -2.172387      5.374548
  H       1.078348     -2.765278      7.668508
  H       2.513963     -3.761375      7.402363
  H       1.191853     -5.754166      7.374173
  H      -0.063210     -4.748846      8.108019
  H      -3.636237     -4.749523      6.717298
  H      -2.346244     -3.503160      6.781486
  N      -4.294954     -2.733708      5.038949
  N      -4.554123     -2.243676      6.367305
  H      -3.923235     -1.451256      6.567491
  H      -5.521516     -1.884374      6.425845
  H      -4.437365     -2.948798      7.126748
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965191259053
  N      -3.461764     -3.346083      2.335926
  C      -4.063384     -4.034713      1.176859
  C      -3.570828     -5.469884      1.146709
  N      -3.823531     -6.094327      2.461046
  C      -5.108922     -6.810029      2.547649
  C      -5.614706     -6.619525      3.969480
  N      -5.742216     -5.176997      4.211403
  Mo     -3.964038     -4.243128      4.048072
  N      -2.374068     -5.287606      4.667152
  C      -1.693214     -6.057537      3.615688
  C      -2.701332     -6.940083      2.909212
  H      -0.892646     -6.687441      4.026373
  H      -1.218052     -5.373378      2.888554
  H      -3.088771     -7.682301      3.620403
  H      -2.254181     -7.483568      2.058520
  H      -6.561621     -7.152756      4.113742
  H      -4.900683     -7.065810      4.682536
  H      -5.817797     -6.346982      1.848594
  H      -4.989505     -7.872442      2.270016
  H      -3.791693     -3.552056      0.229614
  H      -5.166587     -4.007452      1.228769
  H      -2.486416     -5.462287      0.976922
  H      -4.041029     -6.052664      0.336117
  C      -4.022338      4.477710      0.297084
  C      -4.139876      2.970528      0.512857
  C      -5.077015      2.608924      1.665139
  C      -5.268692      1.105671      1.858526
  N      -4.028684      0.368999      2.109443
  C      -3.458836      0.659763      3.418636
  C      -2.079434      0.027257      3.540000
  C      -2.073508     -1.479162      3.238074
  C      -2.979931     -1.935829      2.073409
  C      -2.192343     -1.880847      0.726906
  C      -1.105477     -2.980062      0.561620
  C       0.070454     -2.323084     -0.200505
  C      -0.507104     -1.007683     -0.742615
  C      -1.450789     -0.573304      0.380651
  C      -4.259616     -1.066633      2.001776
  C      -9.954056      1.140558      5.486737
  C     -10.186767      0.771556      4.020981
  C     -10.031880     -0.722721      3.714216
  C      -8.601800     -1.223174      3.902996
  N      -8.445491     -2.659307      3.684570
  C      -8.713078     -3.045631      2.292284
  C      -8.150556     -4.447112      2.014427
  C      -8.116310     -5.265067      3.300884
  C      -7.132601     -4.660815      4.352431
  C      -7.724979     -4.914047      5.770919
  C      -6.877555     -4.418007      6.961539
  C      -7.277190     -5.289140      8.181878
  C      -8.384137     -6.228941      7.664943
  C      -8.067184     -6.360431      6.173296
  C      -7.131255     -3.132296      4.090443
  C      -3.020389     -1.357937     11.127078
  C      -3.533463     -2.760644     11.455539
  C      -2.826345     -3.889408     10.694985
  C      -3.104997     -3.852685      9.194553
  N      -2.348436     -4.814427      8.401373
  C      -2.632826     -6.207067      8.739014
  C      -1.716414     -7.130871      7.949528
  C      -1.872306     -6.897825      6.448055
  C      -1.734277     -5.414009      6.012613
  C      -0.248357     -4.953442      5.921091
  C      -0.047367     -3.595539      5.229916
  C       1.396948     -3.232185      5.572935
  C       1.503729     -3.609800      7.057669
  C       0.588503     -4.849081      7.233308
  C      -2.561242     -4.562589      6.985999
  H      -3.340929      4.714921     -0.532365
  H      -3.636898      4.977687      1.199172
  H      -5.001108      4.924902      0.064565
  H      -3.145174      2.539085      0.706856
  H      -4.503991      2.486854     -0.410253
  H      -4.715914      3.077667      2.596154
  H      -6.073022      3.046837      1.481815
  H      -6.007747      0.924729      2.675092
  H      -5.711321      0.686608      0.939642
  H      -4.138296      0.284974      4.226511
  H      -3.377480      1.747884      3.547013
  H      -1.692973      0.186009      4.560024
  H      -1.403055      0.570546      2.866951
  H      -2.406384     -1.999993      4.140162
  H      -1.043400     -1.813394      3.045984
  H      -2.927330     -2.001533     -0.086881
  H      -1.505731     -3.835012     -0.000735
  H      -0.789508     -3.372512      1.539514
  H       0.893688     -2.098919      0.495843
  H       0.481108     -2.972001     -0.986234
  H       0.263727     -0.258939     -0.973438
  H      -1.079082     -1.191634     -1.667526
  H      -0.839575     -0.231739      1.228111
  H      -2.136428      0.241157      0.117471
  H      -4.933995     -1.404530      2.818304
  H      -4.771178     -1.265613      1.046112
  H     -10.618872      0.563046      6.147794
  H      -8.918458      0.946324      5.803484
  H     -10.153238      2.207215      5.662429
  H     -11.202186      1.083046      3.730024
  H      -9.497372      1.347426      3.379499
  H     -10.354171     -0.906365      2.677610
  H     -10.702752     -1.310739      4.363687
  H      -7.925499     -0.642232      3.231276
  H      -8.276044     -1.016802      4.934958
  H      -9.800188     -3.032026      2.125761
  H      -8.262969     -2.308026      1.590056
  H      -8.759923     -4.949521      1.249920
  H      -7.132391     -4.373894      1.600576
  H      -7.884746     -6.314102      3.084733
  H      -9.121920     -5.266347      3.745781
  H      -8.675421     -4.349705      5.765459
  H      -5.813739     -4.567213      6.717806
  H      -7.045345     -3.348772      7.161738
  H      -7.608575     -4.686353      9.038442
  H      -6.411896     -5.877879      8.523855
  H      -9.373467     -5.761484      7.793632
  H      -8.405382     -7.193142      8.191485
  H      -8.889928     -6.792194      5.587135
  H      -7.187503     -7.012742      6.057338
  H      -6.851792     -2.593362      5.002955
  H      -6.354578     -2.890984      3.335617
  H      -3.203491     -1.079488     10.077963
  H      -3.512833     -0.600832     11.753317
  H      -1.936310     -1.284166     11.303576
  H      -4.619130     -2.816436     11.263739
  H      -3.409550     -2.941867     12.534280
  H      -1.736694     -3.821451     10.851195
  H      -3.150764     -4.853083     11.114447
  H      -2.838355     -2.851554      8.815531
  H      -4.207858     -3.983220      9.032968
  H      -3.701042     -6.452742      8.519258
  H      -2.478796     -6.351200      9.815621
  H      -0.677482     -6.968497      8.268327
  H      -1.965271     -8.177334      8.182187
  H      -2.884564     -7.222003      6.151186
  H      -1.156958     -7.523782      5.894072
  H       0.258075     -5.699351      5.286784
  H      -0.728751     -2.838995      5.655779
  H      -0.250927     -3.638308      4.152322
  H       2.084884     -3.848537      4.970589
  H       1.640955     -2.178573      5.375685
  H       1.124088     -2.778186      7.672466
  H       2.537458     -3.797673      7.378384
  H       1.178252     -5.764514      7.382638
  H      -0.061042     -4.733868      8.107727
  H      -3.637122     -4.750104      6.718596
  H      -2.348972     -3.502263      6.784614
  N      -4.293621     -2.731329      5.038563
  N      -4.557687     -2.238056      6.364410
  H      -3.925494     -1.447080      6.566119
  H      -5.524401     -1.876022      6.417427
  H      -4.446851     -2.942088      7.125768
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965191858087
  N      -3.463242     -3.344080      2.334783
  C      -4.065360     -4.032179      1.175689
  C      -3.573216     -5.467436      1.145071
  N      -3.825226     -6.091887      2.459622
  C      -5.110635     -6.807488      2.547157
  C      -5.614142     -6.618928      3.970048
  N      -5.741730     -5.176855      4.214426
  Mo     -3.964842     -4.241654      4.047080
  N      -2.374461     -5.286113      4.665170
  C      -1.694372     -6.056233      3.613382
  C      -2.702975     -6.938208      2.906907
  H      -0.894202     -6.686840      4.023762
  H      -1.218825     -5.372242      2.886319
  H      -3.090055     -7.680723      3.617993
  H      -2.256413     -7.481375      2.055716
  H      -6.560818     -7.152457      4.114920
  H      -4.899131     -7.066183      4.681472
  H      -5.820427     -6.343394      1.849708
  H      -4.991713     -7.869552      2.267937
  H      -3.793531     -3.549456      0.228480
  H      -5.168583     -4.004297      1.227530
  H      -2.488874     -5.459720      0.974642
  H      -4.043885     -6.050149      0.334722
  C      -4.013246      4.480595      0.295568
  C      -4.131841      2.973516      0.511454
  C      -5.072698      2.612565      1.660949
  C      -5.265798      1.109451      1.854015
  N      -4.026862      0.371624      2.106886
  C      -3.458187      0.662340      3.416503
  C      -2.079543      0.028552      3.539790
  C      -2.074749     -1.477957      3.238116
  C      -2.980446     -1.934094      2.072599
  C      -2.191228     -1.880855      0.727180
  C      -1.105525     -2.982026      0.564732
  C       0.076024     -2.325082     -0.188099
  C      -0.498829     -1.011384     -0.736874
  C      -1.448053     -0.574177      0.380767
  C      -4.259207     -1.063819      1.998947
  C      -9.977514      1.128103      5.498180
  C     -10.195186      0.766026      4.028375
  C     -10.035865     -0.726720      3.715834
  C      -8.605315     -1.225076      3.907251
  N      -8.446723     -2.660825      3.687840
  C      -8.713515     -3.046351      2.295211
  C      -8.149630     -4.447116      2.016554
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  C      -7.132600     -4.661513      4.355051
  C      -7.725625     -4.915857      5.773200
  C      -6.879263     -4.420039      6.964588
  C      -7.279337     -5.291949      8.184220
  C      -8.385740     -6.231715      7.666089
  C      -8.067294     -6.362666      6.174670
  C      -7.132078     -3.132958      4.093710
  C      -3.026107     -1.349732     11.115684
  C      -3.535214     -2.752601     11.449527
  C      -2.826691     -3.882093     10.691387
  C      -3.105048     -3.848213      9.190851
  N      -2.348333     -4.810860      8.398976
  C      -2.632926     -6.203174      8.737800
  C      -1.717073     -7.127941      7.948774
  C      -1.872796     -6.895904      6.446984
  C      -1.734440     -5.412397      6.010699
  C      -0.248303     -4.952506      5.919673
  C      -0.044984     -3.592049      5.234675
  C       1.404389     -3.240243      5.568856
  C       1.521869     -3.628046      7.050539
  C       0.590085     -4.854957      7.230743
  C      -2.561669     -4.560451      6.983432
  H      -3.329039      4.717349     -0.531730
  H      -3.630622      4.980822      1.198735
  H      -4.991118      4.928013      0.059686
  H      -3.137864      2.541771      0.708531
  H      -4.493263      2.489604     -0.412603
  H      -4.714314      3.081261      2.593046
  H      -6.067910      3.050960      1.474494
  H      -6.006301      0.929153      2.669441
  H      -5.707204      0.690529      0.934466
  H      -4.138797      0.288715      4.223970
  H      -3.375783      1.750448      3.544344
  H      -1.694257      0.187082      4.560287
  H      -1.401672      0.571092      2.867599
  H      -2.409038     -1.997950      4.140149
  H      -1.044786     -1.813259      3.046776
  H      -2.925260     -2.001495     -0.087445
  H      -1.504821     -3.833679     -0.003454
  H      -0.796358     -3.379273      1.542864
  H       0.892428     -2.097997      0.515390
  H       0.494656     -2.974878     -0.968881
  H       0.272977     -0.263058     -0.965890
  H      -1.066069     -1.197871     -1.664228
  H      -0.841026     -0.229540      1.229934
  H      -2.132786      0.239278      0.112084
  H      -4.935438     -1.400913      2.814262
  H      -4.769395     -1.262287      1.042403
  H     -10.650151      0.548462      6.149385
  H      -8.945721      0.930982      5.825205
  H     -10.177229      2.194202      5.676686
  H     -11.207953      1.078272      3.729061
  H      -9.500103      1.345611      3.396415
  H     -10.354141     -0.906921      2.677370
  H     -10.707912     -1.318724      4.360479
  H      -7.928743     -0.642547      3.237187
  H      -8.281824     -1.019211      4.939998
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  H      -8.263926     -2.307881      1.593550
  H      -8.758095     -4.949524      1.251333
  H      -7.131242     -4.372646      1.603372
  H      -7.883042     -6.314617      3.086037
  H      -9.121208     -5.267972      3.747005
  H      -8.676424     -4.352154      5.767489
  H      -5.815274     -4.568695      6.721396
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  H      -7.611063     -4.689819      9.041128
  H      -6.414054     -5.880753      8.526167
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  H      -8.407326     -7.196105      8.192301
  H      -8.889168     -6.794739      5.587505
  H      -7.187160     -7.014500      6.059533
  H      -6.852920     -2.593760      5.006288
  H      -6.355488     -2.890560      3.339074
  H      -3.213168     -1.074653     10.066349
  H      -3.518237     -0.591941     11.741364
  H      -1.941633     -1.273063     11.288592
  H      -4.621062     -2.811587     11.259625
  H      -3.409106     -2.930198     12.528625
  H      -1.737182     -3.812869     10.848086
  H      -3.150503     -4.845258     11.112503
  H      -2.838896     -2.847566      8.810155
  H      -4.207974     -3.979328      9.029810
  H      -3.701279     -6.448841      8.518689
  H      -2.478388     -6.346556      9.814443
  H      -0.678158     -6.965723      8.267596
  H      -1.966267     -8.174195      8.182011
  H      -2.885081     -7.220087      6.150242
  H      -1.157497     -7.522347      5.893444
  H       0.257026     -5.696020      5.281600
  H      -0.717832     -2.833839      5.671144
  H      -0.256634     -3.627692      4.158518
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  H       1.653763     -2.186937      5.376788
  H       1.162252     -2.794721      7.674734
  H       2.556424     -3.833334      7.357511
  H       1.167181     -5.777661      7.384548
  H      -0.058643     -4.727239      8.104116
  H      -3.637538     -4.748925      6.716688
  H      -2.350132     -3.500217      6.780901
  N      -4.293405     -2.730511      5.038004
  N      -4.557179     -2.240213      6.365416
  H      -3.923180     -1.451203      6.569043
  H      -5.522978     -1.875852      6.418256
  H      -4.448768     -2.946615      7.124969
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965197135383
  N      -3.461628     -3.345901      2.334534
  C      -4.063475     -4.034130      1.175411
  C      -3.571740     -5.469582      1.145505
  N      -3.824555     -6.093207      2.460316
  C      -5.110193     -6.808542      2.547299
  C      -5.614545     -6.619525      3.969836
  N      -5.741386     -5.177380      4.213915
  Mo     -3.963916     -4.242635      4.047004
  N      -2.374528     -5.287976      4.666668
  C      -1.694187     -6.058384      3.615227
  C      -2.702738     -6.939917      2.908117
  H      -0.894613     -6.689478      4.026061
  H      -1.217858     -5.374600      2.888485
  H      -3.090391     -7.682426      3.618873
  H      -2.255875     -7.483010      2.057052
  H      -6.561759     -7.152258      4.113928
  H      -4.900618     -7.067473      4.681910
  H      -5.819453     -6.344316      1.849423
  H      -4.991305     -7.870683      2.268362
  H      -3.791251     -3.551646      0.228252
  H      -5.166699     -4.006020      1.226943
  H      -2.487321     -5.462354      0.975659
  H      -4.042265     -6.052624      0.335325
  C      -4.019699      4.478775      0.297534
  C      -4.137089      2.971553      0.513152
  C      -5.075795      2.609747      1.664131
  C      -5.267795      1.106469      1.856989
  N      -4.028126      0.369448      2.108499
  C      -3.458900      0.659914      3.417934
  C      -2.079535      0.027428      3.539852
  C      -2.073793     -1.478942      3.237490
  C      -2.979827     -1.935394      2.072319
  C      -2.191706     -1.880864      0.726240
  C      -1.104740     -2.980610      0.562302
  C       0.074317     -2.322486     -0.193456
  C      -0.502957     -1.009096     -0.740478
  C      -1.450121     -0.573380      0.379479
  C      -4.259315     -1.066134      2.000004
  C      -9.968910      1.130637      5.497287
  C     -10.187298      0.770060      4.027210
  C     -10.030762     -0.722807      3.714157
  C      -8.601088     -1.223256      3.906052
  N      -8.444054     -2.659047      3.686324
  C      -8.710662     -3.044156      2.293573
  C      -8.148721     -4.445781      2.015351
  C      -8.115568     -5.264173      3.301580
  C      -7.131945     -4.660892      4.354005
  C      -7.725299     -4.914622      5.772163
  C      -6.878255     -4.419757      6.963415
  C      -7.278961     -5.291349      8.183097
  C      -8.386308     -6.230056      7.665096
  C      -8.068377     -6.361131      6.173553
  C      -7.130141     -3.132459      4.092764
  C      -3.033821     -1.349768     11.117635
  C      -3.536976     -2.754744     11.451658
  C      -2.825217     -3.881588     10.692550
  C      -3.104500     -3.848371      9.192180
  N      -2.347556     -4.810948      8.400322
  C      -2.632652     -6.203102      8.739433
  C      -1.716827     -7.128413      7.951030
  C      -1.871917     -6.896858      6.449059
  C      -1.734161     -5.413484      6.011993
  C      -0.248285     -4.953260      5.919553
  C      -0.046365     -3.593081      5.233413
  C       1.402131     -3.238225      5.568455
  C       1.519780     -3.625634      7.050158
  C       0.590754     -4.854560      7.230134
  C      -2.561292     -4.561191      6.984691
  H      -3.336980      4.716151     -0.530809
  H      -3.635903      4.978914      1.200241
  H      -4.998215      4.925685      0.063388
  H      -3.142561      2.540281      0.708434
  H      -4.499806      2.487738     -0.410445
  H      -4.716007      3.078260      2.595782
  H      -6.071550      3.047694      1.479547
  H      -6.007404      0.925542      2.673062
  H      -5.709782      0.687533      0.937738
  H      -4.138527      0.284931      4.225584
  H      -3.377634      1.748046      3.546366
  H      -1.693621      0.185585      4.560159
  H      -1.402714      0.571017      2.867496
  H      -2.407362     -1.999366      4.139577
  H      -1.043758     -1.813644      3.045575
  H      -2.926255     -2.002044     -0.087810
  H      -1.503962     -3.833229     -0.004441
  H      -0.792939     -3.376553      1.540123
  H       0.892345     -2.094880      0.507945
  H       0.491411     -2.971801     -0.975457
  H       0.267693     -0.259927     -0.970636
  H      -1.071949     -1.195575     -1.666737
  H      -0.841448     -0.229443      1.227708
  H      -2.135791      0.239976      0.112918
  H      -4.934672     -1.404262      2.815633
  H      -4.770145     -1.264593      1.043809
  H     -10.643261      0.552309      6.147866
  H      -8.937633      0.930511      5.824317
  H     -10.165876      2.197136      5.676443
  H     -11.199425      1.084479      3.728027
  H      -9.491066      1.348551      3.395507
  H     -10.348889     -0.902184      2.675498
  H     -10.704128     -1.313776      4.358361
  H      -7.923545     -0.641368      3.236452
  H      -8.277775     -1.018101      4.938998
  H      -9.797635     -3.029630      2.126070
  H      -8.259484     -2.306409      1.592153
  H      -8.757918     -4.947751      1.250423
  H      -7.130297     -4.372809      1.602041
  H      -7.884732     -6.313309      3.085214
  H      -9.121357     -5.264798      3.746043
  H      -8.675497     -4.349926      5.766567
  H      -5.814477     -4.569571      6.720055
  H      -7.045772     -3.350526      7.164019
  H      -7.609985     -4.688935      9.040072
  H      -6.414147     -5.880928      8.524905
  H      -9.375329     -5.761828      7.793389
  H      -8.408612     -7.194505      8.191162
  H      -8.890899     -6.792259      5.586605
  H      -7.188997     -7.013889      6.058073
  H      -6.851058     -2.593402      5.005414
  H      -6.352837     -2.890687      3.338643
  H      -3.223621     -1.075025     10.068718
  H      -3.528152     -0.594288     11.744372
  H      -1.949477     -1.268771     11.289280
  H      -4.622794     -2.817864     11.262976
  H      -3.408867     -2.932221     12.530535
  H      -1.735855     -3.809054     10.848698
  H      -3.145782     -4.845857     11.113659
  H      -2.839140     -2.847702      8.811054
  H      -4.207392     -3.980125      9.031674
  H      -3.701047     -6.448309      8.520049
  H      -2.478520     -6.346267      9.816177
  H      -0.678001     -6.966283      8.270174
  H      -1.966417     -8.174521      8.184428
  H      -2.883880     -7.221722      6.151990
  H      -1.155998     -7.523203      5.896214
  H       0.256688     -5.697119      5.281597
  H      -0.720914     -2.835478      5.668206
  H      -0.256807     -3.630308      4.157036
  H       2.082851     -3.852969      4.956430
  H       1.649117     -2.184337      5.376414
  H       1.158414     -2.793093      7.674425
  H       2.554668     -3.828876      7.357388
  H       1.170097     -5.776017      7.382858
  H      -0.057662     -4.728720      8.103982
  H      -3.637078     -4.750364      6.718188
  H      -2.350174     -3.501018      6.781543
  N      -4.292543     -2.731294      5.038316
  N      -4.557801     -2.239736      6.364935
  H      -3.927063     -1.447765      6.567094
  H      -5.525365     -1.879935      6.418443
  H      -4.445547     -2.944806      7.125103
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965198150303
  N      -3.461161     -3.345465      2.334025
  C      -4.062299     -4.033911      1.174645
  C      -3.570402     -5.469318      1.145012
  N      -3.823810     -6.092833      2.459812
  C      -5.109317     -6.808454      2.546138
  C      -5.614403     -6.619637      3.968482
  N      -5.741462     -5.177500      4.212665
  Mo     -3.963946     -4.242210      4.046351
  N      -2.375172     -5.288036      4.667323
  C      -1.694111     -6.058018      3.615930
  C      -2.702090     -6.939500      2.908005
  H      -0.894695     -6.689137      4.026993
  H      -1.217494     -5.373914      2.889678
  H      -3.090020     -7.682222      3.618354
  H      -2.254665     -7.482170      2.056984
  H      -6.561712     -7.152399      4.111841
  H      -4.901032     -7.067734      4.680994
  H      -5.818369     -6.344230      1.848085
  H      -4.990092     -7.870565      2.267240
  H      -3.789824     -3.551268      0.227675
  H      -5.165542     -4.006090      1.225771
  H      -2.485882     -5.462125      0.975865
  H      -4.040529     -6.052502      0.334712
  C      -4.017304      4.478403      0.294736
  C      -4.135645      2.971335      0.510981
  C      -5.072709      2.610713      1.663642
  C      -5.265577      1.107664      1.857426
  N      -4.026160      0.370051      2.108330
  C      -3.456284      0.660225      3.417594
  C      -2.076988      0.027377      3.538803
  C      -2.071972     -1.478992      3.236433
  C      -2.978777     -1.935119      2.071717
  C      -2.191252     -1.880553      0.725319
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  C       0.073787     -2.322281     -0.196833
  C      -0.503654     -1.008333     -0.742464
  C      -1.449620     -0.573074      0.378640
  C      -4.257941     -1.065371      2.000133
  C      -9.964965      1.129724      5.501489
  C     -10.189184      0.768610      4.032409
  C     -10.033110     -0.724261      3.719318
  C      -8.602844     -1.224233      3.907878
  N      -8.445676     -2.659863      3.687356
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  C      -8.151055     -4.445619      2.015301
  C      -8.116069     -5.264753      3.301029
  C      -7.132126     -4.661397      4.353045
  C      -7.724989     -4.915908      5.771380
  C      -6.878616     -4.419894      6.962564
  C      -7.278263     -5.291874      8.182360
  C      -8.383665     -6.232789      7.664187
  C      -8.065644     -6.363034      6.172573
  C      -7.131226     -3.132971      4.091997
  C      -3.041192     -1.348187     11.119147
  C      -3.540081     -2.754840     11.452647
  C      -2.825737     -3.879517     10.692663
  C      -3.105774     -3.846910      9.192406
  N      -2.348500     -4.809517      8.400755
  C      -2.634422     -6.201472      8.740008
  C      -1.718564     -7.127389      7.952345
  C      -1.873002     -6.896309      6.450218
  C      -1.734800     -5.413166      6.012656
  C      -0.248862     -4.953286      5.920292
  C      -0.046278     -3.593366      5.233913
  C       1.402866     -3.240107      5.568006
  C       1.521494     -3.627795      7.049599
  C       0.589433     -4.854248      7.231179
  C      -2.561742     -4.560160      6.984972
  H      -3.335831      4.714930     -0.534855
  H      -3.631535      4.978401      1.196662
  H      -4.995846      4.926049      0.062166
  H      -3.141193      2.539264      0.704811
  H      -4.500277      2.487580     -0.411883
  H      -4.710916      3.079298      2.594479
  H      -6.068447      3.049347      1.480608
  H      -6.004720      0.927661      2.674117
  H      -5.708553      0.688661      0.938696
  H      -4.135648      0.285101      4.225371
  H      -3.374891      1.748335      3.546106
  H      -1.690517      0.185169      4.558944
  H      -1.400451      0.570923      2.866139
  H      -2.405324     -1.999251      4.138694
  H      -1.042231     -1.814224      3.044034
  H      -2.926154     -2.001615     -0.088423
  H      -1.503909     -3.833378     -0.004591
  H      -0.791124     -3.374971      1.538667
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  H       0.489056     -2.971530     -0.979845
  H       0.267091     -0.259253     -0.972580
  H      -1.073472     -1.193881     -1.668361
  H      -0.840067     -0.230272      1.226697
  H      -2.135137      0.240771      0.113207
  H      -4.932715     -1.403298      2.816332
  H      -4.769658     -1.263789      1.044409
  H     -10.636229      0.550995      6.154871
  H      -8.932150      0.930544      5.824208
  H     -10.162093      2.196102      5.681132
  H     -11.202680      1.082362      3.737238
  H      -9.495862      1.347212      3.397634
  H     -10.353693     -0.903895      2.681458
  H     -10.704792     -1.315233      4.365248
  H      -7.926980     -0.641809      3.237058
  H      -8.277439     -1.019285      4.940214
  H      -9.800774     -3.030454      2.128360
  H      -8.263674     -2.306114      1.593239
  H      -8.760773     -4.947761      1.250901
  H      -7.133193     -4.371739      1.600829
  H      -7.884822     -6.313610      3.083894
  H      -9.121462     -5.266261      3.746390
  H      -8.676099     -4.352745      5.765831
  H      -5.814619     -4.568421      6.719383
  H      -7.047445     -3.350881      7.163127
  H      -7.610901     -4.689763      9.038912
  H      -6.412488     -5.879645      8.524861
  H      -9.373623     -5.766591      7.792522
  H      -8.403995     -7.197352      8.190096
  H      -8.887643     -6.795386      5.585810
  H      -7.185236     -7.014310      6.056706
  H      -6.851138     -2.593913      5.004297
  H      -6.354930     -2.891079      3.336902
  H      -3.232553     -1.073422     10.070569
  H      -3.537498     -0.594644     11.746645
  H      -1.957053     -1.264021     11.290412
  H      -4.625784     -2.820905     11.264427
  H      -3.410867     -2.932563     12.531340
  H      -1.736502     -3.804309     10.848259
  H      -3.143595     -4.844685     11.113768
  H      -2.840925     -2.846254      8.810931
  H      -4.208571     -3.979178      9.032084
  H      -3.702845     -6.446104      8.520116
  H      -2.480976     -6.344413      9.816882
  H      -0.679838     -6.965131      8.271761
  H      -1.968557     -8.173319      8.185973
  H      -2.884898     -7.221115      6.152873
  H      -1.156918     -7.522967      5.897961
  H       0.256142     -5.697427      5.282707
  H      -0.719892     -2.834957      5.668673
  H      -0.257140     -3.630707      4.157582
  H       2.082523     -3.855320      4.955305
  H       1.650662     -2.186430      5.375859
  H       1.163978     -2.794286      7.674752
  H       2.556337     -3.834131      7.354919
  H       1.166362     -5.776789      7.386315
  H      -0.059596     -4.725204      8.104144
  H      -3.637411     -4.749203      6.717912
  H      -2.350205     -3.500178      6.781330
  N      -4.293001     -2.730307      5.037238
  N      -4.559114     -2.239357      6.364047
  H      -3.929534     -1.446572      6.566406
  H      -5.527163     -1.880977      6.417801
  H      -4.445846     -2.944575      7.123814
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965199691426
  N      -3.461536     -3.345475      2.334272
  C      -4.062344     -4.033935      1.174686
  C      -3.570100     -5.469182      1.145078
  N      -3.823712     -6.092741      2.459895
  C      -5.109264     -6.808364      2.545829
  C      -5.614706     -6.619820      3.968056
  N      -5.741490     -5.177695      4.212585
  Mo     -3.963844     -4.242525      4.046397
  N      -2.375079     -5.288426      4.667708
  C      -1.694075     -6.058327      3.616143
  C      -2.702058     -6.939624      2.908036
  H      -0.894760     -6.689561      4.027190
  H      -1.217291     -5.374148      2.890062
  H      -3.090126     -7.682409      3.618248
  H      -2.254689     -7.482163      2.056909
  H      -6.562260     -7.152311      4.110795
  H      -4.901886     -7.068468      4.680793
  H      -5.818203     -6.343868      1.847825
  H      -4.990036     -7.870405      2.266680
  H      -3.789913     -3.551076      0.227827
  H      -5.165606     -4.006421      1.225757
  H      -2.485533     -5.461782      0.976229
  H      -4.039929     -6.052523      0.334723
  C      -4.019290      4.476997      0.292525
  C      -4.137771      2.970069      0.509691
  C      -5.074023      2.610240      1.663235
  C      -5.266899      1.107337      1.858069
  N      -4.027428      0.369874      2.109102
  C      -3.457893      0.659922      3.418566
  C      -2.078426      0.027461      3.539976
  C      -2.072775     -1.478833      3.237185
  C      -2.979389     -1.934947      2.072309
  C      -2.191516     -1.880114      0.726108
  C      -1.104278     -2.979626      0.561887
  C       0.074450     -2.321347     -0.194176
  C      -0.502798     -1.007593     -0.740437
  C      -1.449865     -0.572495      0.379802
  C      -4.258761     -1.065559      2.000609
  C      -9.964384      1.129744      5.502371
  C     -10.187049      0.769766      4.032763
  C     -10.031320     -0.722968      3.718895
  C      -8.601352     -1.223572      3.908068
  N      -8.444589     -2.659167      3.687199
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  C      -8.149932     -4.444701      2.014956
  C      -8.115837     -5.264080      3.300555
  C      -7.132024     -4.661270      4.352953
  C      -7.725181     -4.915876      5.771194
  C      -6.878543     -4.420950      6.962623
  C      -7.279862     -5.292312      8.182355
  C      -8.385532     -6.232586      7.663533
  C      -8.067067     -6.362816      6.172000
  C      -7.130483     -3.132804      4.092168
  C      -3.046453     -1.346582     11.117032
  C      -3.541219     -2.754272     11.452320
  C      -2.824829     -3.877807     10.692572
  C      -3.105648     -3.846620      9.192461
  N      -2.347787     -4.809075      8.401056
  C      -2.633526     -6.201039      8.740588
  C      -1.717588     -7.127039      7.953137
  C      -1.871911     -6.896282      6.450908
  C      -1.734345     -5.413225      6.012924
  C      -0.248636     -4.952813      5.919951
  C      -0.046470     -3.592124      5.235122
  C       1.404440     -3.242046      5.565042
  C       1.528424     -3.633176      7.045440
  C       0.590614     -4.855013      7.230032
  C      -2.561407     -4.560272      6.985228
  H      -3.338477      4.712963     -0.537768
  H      -3.632676      4.977395      1.193867
  H      -4.997949      4.924698      0.060536
  H      -3.143256      2.537906      0.703014
  H      -4.503155      2.485886     -0.412656
  H      -4.711536      3.079406      2.593510
  H      -6.069876      3.048821      1.480659
  H      -6.005801      0.927895      2.675118
  H      -5.710228      0.687781      0.939760
  H      -4.137360      0.284335      4.226053
  H      -3.376953      1.748020      3.547421
  H      -1.692382      0.185063      4.560309
  H      -1.401871      0.571489      2.867712
  H      -2.405870     -1.999531      4.139309
  H      -1.042900     -1.813576      3.044660
  H      -2.926195     -2.001131     -0.087823
  H      -1.503481     -3.832421     -0.004567
  H      -0.792184     -3.375270      1.539732
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  H       0.491048     -2.970390     -0.976655
  H       0.268008     -0.258343     -0.969804
  H      -1.071714     -1.193296     -1.666849
  H      -0.841199     -0.229376      1.228375
  H      -2.135324      0.241155      0.113622
  H      -4.933555     -1.403922      2.816636
  H      -4.770269     -1.264002      1.044781
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  H     -10.161299      2.196075      5.682549
  H     -11.200051      1.084201      3.736619
  H      -9.492740      1.348461      3.399149
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  H     -10.703634     -1.314088      4.364029
  H      -7.924917     -0.641180      3.237757
  H      -8.276433     -1.019040      4.940638
  H      -9.799087     -3.028719      2.127393
  H      -8.261391     -2.304999      1.593304
  H      -8.759565     -4.946530      1.250274
  H      -7.131894     -4.371198      1.600843
  H      -7.885060     -6.313025      3.083360
  H      -9.121400     -5.265172      3.745554
  H      -8.675825     -4.351912      5.765817
  H      -5.814662     -4.571093      6.719936
  H      -7.045803     -3.351680      7.163086
  H      -7.612889     -4.689683      9.038392
  H      -6.414778     -5.880522      8.525866
  H      -9.375305     -5.765889      7.791495
  H      -8.406620     -7.197200      8.189319
  H      -8.889246     -6.794440      5.584949
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  H      -6.850398     -2.593934      5.004601
  H      -6.353869     -2.891264      3.337293
  H      -3.239866     -1.073274     10.068449
  H      -3.544092     -0.593859     11.744470
  H      -1.962369     -1.259321     11.287038
  H      -4.626944     -2.823329     11.265319
  H      -3.410345     -2.930733     12.531021
  H      -1.735670     -3.800314     10.847535
  H      -3.140473     -4.843389     11.114414
  H      -2.841891     -2.845955      8.810232
  H      -4.208345     -3.980030      9.032525
  H      -3.701966     -6.445668      8.520677
  H      -2.480196     -6.343759      9.817509
  H      -0.678911     -6.964697      8.272612
  H      -1.967709     -8.172894      8.186959
  H      -2.883638     -7.221651      6.153583
  H      -1.155506     -7.522767      5.898872
  H       0.256204     -5.695974      5.281069
  H      -0.717515     -2.833356      5.673266
  H      -0.260614     -3.627514      4.159395
  H       2.080755     -3.856928      4.948342
  H       1.653472     -2.188411      5.374266
  H       1.179474     -2.798982      7.674395
  H       2.563811     -3.845982      7.344425
  H       1.163133     -5.779920      7.387357
  H      -0.057789     -4.720931      8.102725
  H      -3.636975     -4.750020      6.718357
  H      -2.350533     -3.500270      6.781102
  N      -4.292459     -2.731175      5.038277
  N      -4.559311     -2.240775      6.365200
  H      -3.929773     -1.448166      6.568450
  H      -5.527343     -1.882230      6.418737
  H      -4.446437     -2.946412      7.124636
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965200054197
  N      -3.461504     -3.344503      2.334612
  C      -4.061949     -4.033002      1.174794
  C      -3.569583     -5.468148      1.145278
  N      -3.823530     -6.091750      2.460064
  C      -5.109159     -6.807234      2.545615
  C      -5.614603     -6.619245      3.967889
  N      -5.741194     -5.177196      4.213014
  Mo     -3.963545     -4.241893      4.046513
  N      -2.375088     -5.288225      4.668197
  C      -1.694042     -6.058037      3.616526
  C      -2.702102     -6.939002      2.908204
  H      -0.894917     -6.689470      4.027634
  H      -1.216969     -5.373820      2.890663
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  H      -6.562283     -7.151624      4.110223
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  H      -4.990101     -7.869146      2.265923
  H      -3.789350     -3.550027      0.228037
  H      -5.165220     -4.005590      1.225635
  H      -2.484966     -5.460730      0.976739
  H      -4.039182     -6.051552      0.334834
  C      -4.020718      4.475553      0.286025
  C      -4.139366      2.968879      0.504862
  C      -5.074868      2.610414      1.659416
  C      -5.267777      1.107747      1.856000
  N      -4.028310      0.370613      2.107945
  C      -3.459520      0.661329      3.417630
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  C      -2.073651     -1.477149      3.237882
  C      -2.979549     -1.933888      2.072699
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  C       0.075587     -2.321158     -0.191920
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  C      -9.966576      1.129614      5.504502
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  N      -8.444076     -2.658271      3.688551
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  C      -7.281596     -5.294339      8.182661
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  C      -7.130189     -3.132156      4.094002
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  C      -3.541904     -2.755014     11.453271
  C      -2.824414     -3.877618     10.693155
  C      -3.106027     -3.847028      9.193183
  N      -2.347819     -4.809205      8.401631
  C      -2.633654     -6.201262      8.740841
  C      -1.717540     -7.127093      7.953454
  C      -1.871441     -6.896104      6.451193
  C      -1.734164     -5.412980      6.013363
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  C       1.536574     -3.640580      7.042043
  C       0.591504     -4.856633      7.229615
  C      -2.561493     -4.560343      6.985800
  H      -3.340531      4.710534     -0.545061
  H      -3.633280      4.976803      1.186543
  H      -4.999480      4.923206      0.054355
  H      -3.144796      2.536730      0.697967
  H      -4.505455      2.483814     -0.416748
  H      -4.711703      3.080594      2.588920
  H      -6.070813      3.048896      1.477050
  H      -6.006721      0.929214      2.673208
  H      -5.711129      0.687203      0.938148
  H      -4.139384      0.285823      4.224825
  H      -3.379006      1.749494      3.546188
  H      -1.694591      0.187435      4.560551
  H      -1.403201      0.573232      2.867931
  H      -2.406978     -1.997635      4.140032
  H      -1.043540     -1.811562      3.045975
  H      -2.925185     -2.000392     -0.087416
  H      -1.502755     -3.831924     -0.003075
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  H      -1.069423     -1.193148     -1.665502
  H      -0.840725     -0.228715      1.229716
  H      -2.133933      0.241783      0.113917
  H      -4.934158     -1.403209      2.815885
  H      -4.770135     -1.263976      1.044014
  H     -10.639253      0.549856      6.155530
  H      -8.934476      0.930372      5.829412
  H     -10.164473      2.195705      5.685034
  H     -11.200164      1.084554      3.737300
  H      -9.492542      1.349469      3.401933
  H     -10.349764     -0.900677      2.681334
  H     -10.703849     -1.313922      4.364055
  H      -7.924003     -0.639895      3.241244
  H      -8.277433     -1.019073      4.943457
  H      -9.797504     -3.026452      2.127446
  H      -8.259273     -2.302613      1.595083
  H      -8.757931     -4.943958      1.249962
  H      -7.130337     -4.369088      1.601545
  H      -7.884517     -6.311728      3.082564
  H      -9.120973     -5.264096      3.744816
  H      -8.675891     -4.352564      5.766263
  H      -5.815073     -4.573459      6.721477
  H      -7.045633     -3.353401      7.164415
  H      -7.615688     -4.691860      9.038393
  H      -6.416833     -5.882488      8.527059
  H      -9.376690     -5.768175      7.790084
  H      -8.407963     -7.199484      8.187707
  H      -8.889217     -6.795122      5.583348
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  H      -6.850686     -2.594057      5.007072
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  H      -3.246067     -1.074034     10.068236
  H      -3.548665     -0.594498     11.744510
  H      -1.966300     -1.256944     11.285005
  H      -4.627738     -2.826288     11.267764
  H      -3.409231     -2.930676     12.531884
  H      -1.735252     -3.798733     10.847373
  H      -3.138500     -4.843554     11.115358
  H      -2.842979     -2.846271      8.810697
  H      -4.208654     -3.981211      9.033495
  H      -3.702074     -6.445653      8.520531
  H      -2.480737     -6.344211      9.817790
  H      -0.678964     -6.964878      8.273269
  H      -1.967887     -8.172952      8.187050
  H      -2.882992     -7.221731      6.153548
  H      -1.154737     -7.522350      5.899259
  H       0.256099     -5.694270      5.279787
  H      -0.714276     -2.831431      5.679628
  H      -0.263811     -3.623437      4.162576
  H       2.079035     -3.859002      4.941725
  H       1.657393     -2.191041      5.374616
  H       1.198068     -2.805772      7.675724
  H       2.572398     -3.861529      7.333558
  H       1.158354     -5.784578      7.389462
  H      -0.056367     -4.716617      8.101803
  H      -3.636966     -4.750511      6.718811
  H      -2.351078     -3.500262      6.781683
  N      -4.291649     -2.730846      5.038829
  N      -4.559348     -2.241560      6.366018
  H      -3.929628     -1.449425      6.570619
  H      -5.527156     -1.882349      6.418962
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151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965199610630
  N      -3.461340     -3.343884      2.335109
  C      -4.061626     -4.032356      1.175146
  C      -3.569213     -5.467455      1.145573
  N      -3.823272     -6.091201      2.460270
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  C      -5.614479     -6.618997      3.967798
  N      -5.741115     -5.176955      4.213019
  Mo     -3.963429     -4.241629      4.046718
  N      -2.375162     -5.288145      4.668647
  C      -1.693910     -6.057699      3.616897
  C      -2.701909     -6.938543      2.908389
  H      -0.894809     -6.689164      4.028008
  H      -1.216749     -5.373345      2.891221
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  H      -5.817759     -6.341604      1.847883
  H      -4.989792     -7.868565      2.265630
  H      -3.788944     -3.549330      0.228440
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  H      -2.484589     -5.460075      0.977101
  H      -4.038767     -6.050784      0.335043
  C      -4.022040      4.474737      0.282805
  C      -4.140639      2.968198      0.502602
  C      -5.075641      2.610410      1.657767
  C      -5.268414      1.107841      1.855286
  N      -4.028860      0.371028      2.107728
  C      -3.460604      0.662051      3.417617
  C      -2.080958      0.030321      3.540610
  C      -2.074080     -1.476157      3.238686
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  C      -1.103190     -2.978348      0.564517
  C       0.076036     -2.320670     -0.191378
  C      -0.500349     -1.006516     -0.737618
  C      -1.447980     -0.571240      0.382032
  C      -4.259287     -1.064560      2.000012
  C      -9.965368      1.131145      5.503878
  C     -10.187845      0.770459      4.034412
  C     -10.031294     -0.722249      3.720852
  C      -8.601375     -1.222676      3.911156
  N      -8.444194     -2.658073      3.689133
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  C      -8.067721     -6.364412      6.170447
  C      -7.130303     -3.131949      4.094676
  C      -3.052108     -1.346245     11.115075
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  C      -2.824265     -3.877496     10.693459
  C      -3.106525     -3.847550      9.193604
  N      -2.348012     -4.809546      8.402085
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  C      -1.871044     -6.896106      6.451415
  C      -1.734130     -5.412872      6.013783
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  C      -0.046341     -3.589498      5.239721
  C       1.407973     -3.246457      5.562011
  C       1.542317     -3.645761      7.039672
  C       0.591571     -4.857178      7.229849
  C      -2.561709     -4.560625      6.986307
  H      -3.342283      4.709201     -0.548783
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  H      -5.000914      4.922283      0.051374
  H      -3.145989      2.536172      0.695583
  H      -4.507124      2.482601     -0.418573
  H      -4.712050      3.081143      2.586827
  H      -6.071666      3.048794      1.475581
  H      -6.007392      0.929667      2.672541
  H      -5.711716      0.686775      0.937642
  H      -4.140727      0.286480      4.224546
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  H      -1.695988      0.188841      4.561213
  H      -1.404099      0.574298      2.868601
  H      -2.407430     -1.996703      4.140777
  H      -1.043750     -1.810133      3.047085
  H      -2.924315     -1.999476     -0.086903
  H      -1.502174     -3.831521     -0.001519
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  H       0.492314     -2.969803     -0.973959
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  H      -1.068827     -1.191839     -1.664382
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  H      -2.132926      0.242710      0.115455
  H      -4.934403     -1.402888      2.815815
  H      -4.769911     -1.263966      1.043913
  H     -10.636541      0.551217      6.156319
  H      -8.932621      0.933212      5.827513
  H     -10.164061      2.197183      5.683863
  H     -11.201086      1.084092      3.738208
  H      -9.493941      1.349454      3.400628
  H     -10.350380     -0.901291      2.682417
  H     -10.703851     -1.313622      4.365512
  H      -7.924236     -0.639579      3.242143
  H      -8.277707     -1.018997      4.944289
  H      -9.797336     -3.026034      2.127734
  H      -8.259087     -2.301852      1.595807
  H      -8.757497     -4.943134      1.249856
  H      -7.129986     -4.368274      1.601821
  H      -7.884180     -6.311344      3.082197
  H      -9.120831     -5.264034      3.744573
  H      -8.675886     -4.352882      5.766416
  H      -5.815293     -4.575486      6.722380
  H      -7.045069     -3.354537      7.164968
  H      -7.617948     -4.692826      9.038077
  H      -6.418583     -5.883554      8.528095
  H      -9.377851     -5.769436      7.788991
  H      -8.409162     -7.200733      8.186642
  H      -8.889352     -6.795503      5.582219
  H      -7.187593     -7.016093      6.054839
  H      -6.851037     -2.594217      5.008032
  H      -6.353194     -2.889590      3.340603
  H      -3.249170     -1.074865     10.066670
  H      -3.550268     -0.594188     11.742909
  H      -1.967841     -1.255646     11.282101
  H      -4.627910     -2.827342     11.269179
  H      -3.407933     -2.929573     12.532065
  H      -1.735045     -3.798047     10.847003
  H      -3.137671     -4.843405     11.116218
  H      -2.844073     -2.846758      8.810765
  H      -4.209098     -3.982449      9.034195
  H      -3.701961     -6.446225      8.520604
  H      -2.480824     -6.344806      9.818050
  H      -0.678737     -6.964872      8.273634
  H      -1.967410     -8.173163      8.187128
  H      -2.882479     -7.221943      6.153612
  H      -1.154150     -7.522121      5.899452
  H       0.256154     -5.692887      5.279488
  H      -0.712266     -2.829966      5.684424
  H      -0.266573     -3.620428      4.165134
  H       2.077335     -3.860502      4.936973
  H       1.659940     -2.192882      5.374843
  H       1.211978     -2.810326      7.676768
  H       2.578375     -3.872996      7.325488
  H       1.153899     -5.787411      7.392267
  H      -0.056139     -4.712143      8.101377
  H      -3.637123     -4.751043      6.719243
  H      -2.351559     -3.500467      6.782328
  N      -4.291374     -2.730654      5.039194
  N      -4.559903     -2.242518      6.366651
  H      -3.929712     -1.451132      6.572759
  H      -5.527393     -1.882359      6.418790
  H      -4.449518     -2.949615      7.125118
151
Coordinates from ORCA-job /scratch/magstr/orcajob__5658541-ZvC3/orca E -6464.965200828818
  N      -3.460902     -3.343392      2.335360
  C      -4.061027     -4.031943      1.175325
  C      -3.568720     -5.467075      1.145969
  N      -3.822824     -6.090657      2.460744
  C      -5.108388     -6.806254      2.545950
  C      -5.614141     -6.618551      3.968148
  N      -5.740816     -5.176484      4.213263
  Mo     -3.963079     -4.241221      4.046873
  N      -2.374854     -5.287621      4.669049
  C      -1.693480     -6.057145      3.617347
  C      -2.701482     -6.938017      2.908899
  H      -0.894364     -6.688575      4.028488
  H      -1.216315     -5.372804      2.891667
  H      -3.089967     -7.680770      3.618927
  H      -2.254279     -7.480589      2.057707
  H      -6.561834     -7.150998      4.110097
  H      -4.901679     -7.067686      4.680950
  H      -5.817252     -6.341213      1.848207
  H      -4.989203     -7.868085      2.265997
  H      -3.788072     -3.549080      0.228604
  H      -5.164297     -4.004390      1.225830
  H      -2.484105     -5.459845      0.977439
  H      -4.038338     -6.050457      0.335513
  C      -4.023256      4.474091      0.279754
  C      -4.141611      2.967660      0.500400
  C      -5.076127      2.610363      1.656120
  C      -5.268665      1.107859      1.854384
  N      -4.028953      0.371366      2.107017
  C      -3.460785      0.662853      3.416869
  C      -2.081088      0.031294      3.540113
  C      -2.074031     -1.475307      3.238765
  C      -2.979173     -1.932775      2.073331
  C      -2.189881     -1.878236      0.727821
  C      -1.102946     -2.978014      0.564587
  C       0.075596     -2.320929     -0.193040
  C      -0.500628     -1.006199     -0.738142
  C      -1.447295     -0.570995      0.382332
  C      -4.259143     -1.064292      1.999801
  C      -9.965019      1.132123      5.503832
  C     -10.188587      0.770526      4.034769
  C     -10.031616     -0.722243      3.721717
  C      -8.601601     -1.222383      3.912135
  N      -8.444175     -2.657735      3.689797
  C      -8.709944     -3.040161      2.296126
  C      -8.147458     -4.441082      2.015426
  C      -8.114427     -5.262023      3.300032
  C      -7.131545     -4.660534      4.353976
  C      -7.725488     -4.917490      5.771407
  C      -6.879818     -4.424847      6.964424
  C      -7.284495     -5.296474      8.182915
  C      -8.388807     -6.236703      7.660925
  C      -8.067933     -6.364959      6.169787
  C      -7.130289     -3.131556      4.095561
  C      -3.052513     -1.347356     11.116914
  C      -3.542681     -2.756127     11.454524
  C      -2.825235     -3.878561     10.694145
  C      -3.107145     -3.847984      9.194208
  N      -2.348474     -4.809790      8.402594
  C      -2.634269     -6.202030      8.741125
  C      -1.717564     -7.127275      7.953814
  C      -1.870821     -6.895857      6.451558
  C      -1.733911     -5.412488      6.014223
  C      -0.248558     -4.951265      5.921398
  C      -0.046102     -3.588703      5.241060
  C       1.408944     -3.247138      5.561501
  C       1.546103     -3.648714      7.038399
  C       0.591790     -4.857164      7.230244
  C      -2.561726     -4.560495      6.986807
  H      -3.343870      4.708165     -0.552246
  H      -3.634986      4.976400      1.179325
  H      -5.002266      4.921421      0.048484
  H      -3.146840      2.535868      0.693262
  H      -4.508416      2.481547     -0.420372
  H      -4.712153      3.081526      2.584810
  H      -6.072239      3.048627      1.474131
  H      -6.007535      0.929899      2.671772
  H      -5.712011      0.686359      0.936954
  H      -4.140925      0.287487      4.223856
  H      -3.380606      1.751092      3.545045
  H      -1.696107      0.190333      4.560630
  H      -1.404273      0.574999      2.867837
  H      -2.407456     -1.995621      4.140959
  H      -1.043595     -1.809147      3.047430
  H      -2.923829     -1.998904     -0.086870
  H      -1.502288     -3.831843     -0.000183
  H      -0.790379     -3.372064      1.542938
  H       0.895523     -2.095441      0.506789
  H       0.490066     -2.970145     -0.976515
  H       0.270828     -0.257520     -0.967149
  H      -1.069917     -1.190868     -1.664541
  H      -0.838413     -0.228882      1.231211
  H      -2.132092      0.243350      0.116592
  H      -4.934193     -1.402419      2.815741
  H      -4.769706     -1.264112      1.043758
  H     -10.634974      0.551929      6.157292
  H      -8.931774      0.935288      5.826526
  H     -10.164457      2.198076      5.683478
  H     -11.202248      1.083478      3.739272
  H      -9.495497      1.349573      3.400150
  H     -10.350721     -0.901643      2.683360
  H     -10.703970     -1.313615      4.366589
  H      -7.924416     -0.639037      3.243387
  H      -8.278148     -1.018878      4.945370
  H      -9.796779     -3.025440      2.127920
  H      -8.258505     -2.300745      1.596648
  H      -8.756397     -4.941917      1.249534
  H      -7.129060     -4.367028      1.602293
  H      -7.883382     -6.310692      3.081677
  H      -9.120414     -5.263836      3.744099
  H      -8.676014     -4.353281      5.766381
  H      -5.815756     -4.576789      6.723435
  H      -7.045290     -3.355462      7.165680
  H      -7.620284     -4.693890      9.037905
  H      -6.420340     -5.884506      8.528952
  H      -9.379058     -5.770727      7.787798
  H      -8.410349     -7.201968      8.185504
  H      -8.889162     -6.795981      5.580947
  H      -7.187641     -7.016474      6.054481
  H      -6.851452     -2.594223      5.009287
  H      -6.353066     -2.888718      3.341780
  H      -3.249483     -1.075318     10.068669
  H      -3.550463     -0.595527     11.745176
  H      -1.968221     -1.257137     11.283980
  H      -4.628655     -2.828189     11.270125
  H      -3.408884     -2.931253     12.533088
  H      -1.736002     -3.799482     10.847811
  H      -3.138922     -4.844556     11.116495
  H      -2.844426     -2.847096      8.811837
  H      -4.209675     -3.982725      9.034385
  H      -3.702523     -6.446428      8.520051
  H      -2.481961     -6.345425      9.818093
  H      -0.679212     -6.964999      8.274262
  H      -1.967726     -8.173306      8.186934
  H      -2.882103     -7.221700      6.153264
  H      -1.153684     -7.521725      5.899743
  H       0.256434     -5.692046      5.279696
  H      -0.710984     -2.829063      5.687146
  H      -0.267746     -3.618661      4.166740
  H       2.076653     -3.860704      4.934242
  H       1.661359     -2.193489      5.375422
  H       1.221109     -2.812947      7.677769
  H       2.582295     -3.880000      7.320465
  H       1.151283     -5.788779      7.394421
  H      -0.055911     -4.708893      8.101254
  H      -3.637086     -4.750767      6.719434
  H      -2.351429     -3.500290      6.783245
  N      -4.290852     -2.730340      5.039574
  N      -4.560208     -2.242634      6.366935
  H      -3.930067     -1.451427      6.573887
  H      -5.527684     -1.882388      6.418396
  H      -4.450488     -2.949980      7.125268
