113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.826949784206
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
  H      -5.076610     -1.925107      4.903610
  H      -4.052636     -2.560338      6.050072
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.847102234224
  N      -2.609725     -3.595039      2.697127
  C      -1.945163     -4.587208      1.853799
  C      -2.277294     -6.005532      2.292989
  N      -3.690039     -6.069195      2.678370
  C      -4.570220     -5.951730      1.516228
  C      -5.961225     -5.523925      1.958335
  N      -5.916530     -4.508504      3.011816
  Mo     -4.063387     -4.389762      3.919330
  N      -3.178331     -5.672888      5.237846
  C      -3.283815     -7.076624      4.863265
  C      -3.982807     -7.238839      3.510727
  H      -3.853094     -7.665860      5.609349
  H      -2.290936     -7.559286      4.792884
  H      -5.068520     -7.277830      3.657337
  H      -3.663927     -8.177410      3.021097
  H      -6.469691     -5.151742      1.051086
  H      -6.532941     -6.418019      2.278818
  H      -4.157816     -5.163835      0.875163
  H      -4.614478     -6.892053      0.937370
  H      -0.844451     -4.494477      1.903383
  H      -2.208401     -4.463903      0.784732
  H      -1.683112     -6.242219      3.180771
  H      -2.036672     -6.734152      1.497746
  C      -2.445655     -2.243060      2.121403
  C      -0.990320     -1.964028      1.667928
  C       0.080535     -2.079121      2.756634
  C       1.473968     -1.826259      2.172502
  C       2.605983     -2.055132      3.161721
  Cl      2.837162     -3.811757      3.503977
  C      -2.886422     -1.173283      3.133333
  C      -2.978802      0.247141      2.577518
  C      -3.967018      0.292559      1.412045
  C      -3.551542     -0.701264      0.329122
  C      -3.400420     -2.114763      0.893798
  C      -7.288564     -4.221429      3.471547
  C      -7.858667     -5.346715      4.411128
  C      -7.032980     -5.627641      5.668956
  C      -7.243653     -7.028386      6.252459
  C      -8.652488     -7.201391      6.797108
  Cl     -8.857118     -8.821831      7.563676
  C      -7.385364     -2.883557      4.235949
  C      -7.006848     -1.691533      3.348649
  C      -7.962153     -1.589877      2.159147
  C      -7.945889     -2.903046      1.372809
  C      -8.290761     -4.078727      2.292468
  C      -2.526078     -5.430836      6.537395
  C      -3.625716     -5.519131      7.634697
  C      -3.261326     -5.096755      9.057190
  C      -4.479819     -5.191495      9.979750
  C      -4.185371     -4.777526     11.413577
  Cl     -3.044179     -5.920537     12.221098
  C      -1.403909     -6.447901      6.861988
  C      -0.171318     -6.191084      5.993458
  C       0.514668     -4.874668      6.409332
  C      -0.473808     -3.938135      7.118948
  C      -1.871605     -4.014288      6.503168
  H      -0.731700     -2.643349      0.843077
  H      -0.953780     -0.949609      1.253281
  H       0.045691     -3.075511      3.219181
  H      -0.106993     -1.342601      3.549459
  H       1.633729     -2.468695      1.295251
  H       1.538796     -0.781068      1.832935
  H       2.404227     -1.577637      4.126517
  H       3.564173     -1.702968      2.766781
  H      -3.881793     -1.473027      3.452194
  H      -2.220323     -1.204495      4.003095
  H      -1.995031      0.612061      2.246458
  H      -3.317950      0.919288      3.378815
  H      -4.016880      1.307000      0.990892
  H      -4.972835      0.028114      1.780438
  H      -2.605621     -0.373149     -0.126112
  H      -4.303626     -0.718695     -0.473551
  H      -3.058602     -2.776134      0.084244
  H      -4.381906     -2.481962      1.231232
  H      -8.875073     -5.047003      4.698176
  H      -7.950681     -6.272454      3.822691
  H      -7.276648     -4.888751      6.444464
  H      -5.967994     -5.505349      5.414483
  H      -6.527863     -7.195489      7.069407
  H      -7.058907     -7.792131      5.483677
  H      -9.406686     -7.141526      6.006782
  H      -8.872016     -6.463550      7.576134
  H      -6.747827     -2.935163      5.121495
  H      -8.425761     -2.765190      4.573364
  H      -7.025602     -0.757992      3.929956
  H      -5.986858     -1.848755      2.966747
  H      -7.674691     -0.752799      1.506630
  H      -8.983380     -1.395102      2.521551
  H      -6.943694     -3.048859      0.943985
  H      -8.664126     -2.860116      0.541254
  H      -8.363791     -5.010940      1.716593
  H      -9.284019     -3.901855      2.729253
  H      -4.471211     -4.908952      7.285307
  H      -3.970220     -6.564475      7.666603
  H      -2.471007     -5.743785      9.458180
  H      -2.885030     -4.064199      9.068853
  H      -4.869820     -6.219382      9.971941
  H      -5.276138     -4.529110      9.607010
  H      -3.708327     -3.792577     11.457173
  H      -5.091675     -4.778337     12.027336
  H      -1.762326     -7.478086      6.751521
  H      -1.120955     -6.334351      7.915270
  H      -0.485467     -6.120491      4.942837
  H       0.533357     -7.030368      6.067414
  H       1.359943     -5.083558      7.079702
  H       0.923426     -4.378946      5.518751
  H      -0.110813     -2.902734      7.056075
  H      -0.526365     -4.191480      8.186741
  H      -2.510774     -3.301585      7.037682
  H      -1.818179     -3.712915      5.447790
  N      -4.423610     -2.806516      5.270110
  H      -5.042529     -2.012794      5.116325
  H      -3.992869     -2.700382      6.188153
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.853757289739
  N      -2.617079     -3.594064      2.672300
  C      -1.931412     -4.594839      1.833106
  C      -2.249748     -6.014243      2.280072
  N      -3.679532     -6.082962      2.659828
  C      -4.566607     -5.968597      1.486083
  C      -5.952989     -5.544624      1.933869
  N      -5.907477     -4.512844      2.989121
  Mo     -4.062805     -4.363343      3.900644
  N      -3.203022     -5.648591      5.227120
  C      -3.305308     -7.067280      4.870416
  C      -3.992209     -7.248045      3.516004
  H      -3.881009     -7.648655      5.618906
  H      -2.308680     -7.547397      4.821651
  H      -5.084796     -7.277912      3.647368
  H      -3.675003     -8.195279      3.039572
  H      -6.468599     -5.181698      1.027617
  H      -6.523146     -6.435927      2.265394
  H      -4.148823     -5.185624      0.836792
  H      -4.608493     -6.913824      0.913313
  H      -0.830816     -4.490364      1.884860
  H      -2.190189     -4.476834      0.762118
  H      -1.659722     -6.249603      3.175762
  H      -2.002619     -6.748776      1.490631
  C      -2.461165     -2.221559      2.104597
  C      -1.000591     -1.952788      1.666457
  C       0.067574     -2.109697      2.754080
  C       1.468786     -1.859684      2.185773
  C       2.603319     -2.127841      3.161704
  Cl      2.826937     -3.902845      3.461047
  C      -2.896031     -1.162264      3.136487
  C      -2.981833      0.265465      2.589154
  C      -3.965622      0.331916      1.415394
  C      -3.556061     -0.656860      0.320091
  C      -3.412289     -2.079607      0.873320
  C      -7.286743     -4.227567      3.472766
  C      -7.815763     -5.368259      4.404616
  C      -6.964289     -5.661732      5.645569
  C      -7.139712     -7.075207      6.214491
  C      -8.534311     -7.288318      6.779488
  Cl     -8.705730     -8.930062      7.528386
  C      -7.357189     -2.894226      4.252893
  C      -7.002103     -1.684930      3.374994
  C      -7.974117     -1.573540      2.194593
  C      -7.982277     -2.882756      1.392548
  C      -8.307097     -4.072529      2.307247
  C      -2.556552     -5.392159      6.544665
  C      -3.667454     -5.449959      7.629524
  C      -3.290530     -5.048998      9.057022
  C      -4.508631     -5.094209      9.984699
  C      -4.213230     -4.693785     11.421761
  Cl     -3.119249     -5.878939     12.253012
  C      -1.464716     -6.444564      6.859813
  C      -0.223312     -6.222696      5.989746
  C       0.502588     -4.921938      6.409132
  C      -0.456290     -3.960822      7.136427
  C      -1.858190     -3.987387      6.521999
  H      -0.744336     -2.615172      0.821259
  H      -0.952693     -0.926440      1.268254
  H       0.017950     -3.121291      3.195791
  H      -0.115039     -1.393636      3.574278
  H       1.625048     -2.476964      1.284050
  H       1.549184     -0.801277      1.872908
  H       2.412729     -1.673647      4.144567
  H       3.567012     -1.772010      2.774514
  H      -3.896165     -1.453326      3.476016
  H      -2.233630     -1.210471      4.014055
  H      -1.990698      0.633074      2.263045
  H      -3.314525      0.934892      3.401151
  H      -4.013572      1.355665      1.005148
  H      -4.978631      0.070193      1.780901
  H      -2.603829     -0.326184     -0.133591
  H      -4.306007     -0.662328     -0.490426
  H      -3.073038     -2.744900      0.059749
  H      -4.401663     -2.444179      1.203906
  H      -8.835847     -5.080862      4.710606
  H      -7.911027     -6.291536      3.801142
  H      -7.191208     -4.928199      6.438862
  H      -5.903168     -5.528807      5.385982
  H      -6.402718     -7.242777      7.018316
  H      -6.949479     -7.826798      5.428041
  H      -9.308390     -7.228504      6.002973
  H      -8.758029     -6.563500      7.575064
  H      -6.699019     -2.953149      5.132045
  H      -8.394768     -2.783776      4.615797
  H      -7.010424     -0.757353      3.973436
  H      -5.982388     -1.820394      2.974644
  H      -7.699483     -0.723789      1.544847
  H      -8.993976     -1.378949      2.577069
  H      -6.986362     -3.026433      0.934779
  H      -8.718215     -2.829415      0.571893
  H      -8.398354     -5.003045      1.724717
  H      -9.294437     -3.901256      2.770488
  H      -4.489058     -4.803660      7.274683
  H      -4.060007     -6.485295      7.652031
  H      -2.519129     -5.726370      9.459514
  H      -2.869164     -4.027460      9.071066
  H      -4.947596     -6.107193      9.974104
  H      -5.281938     -4.397504      9.608490
  H      -3.699447     -3.723218     11.472395
  H      -5.126444     -4.656934     12.030173
  H      -1.859430     -7.465568      6.749693
  H      -1.182580     -6.343321      7.920289
  H      -0.541202     -6.142549      4.935228
  H       0.459248     -7.085379      6.053519
  H       1.351516     -5.159292      7.072243
  H       0.922307     -4.427040      5.516626
  H      -0.062986     -2.931255      7.087926
  H      -0.513556     -4.222553      8.207206
  H      -2.480702     -3.253612      7.055815
  H      -1.790308     -3.664966      5.471988
  N      -4.477159     -2.854940      5.274603
  H      -5.102531     -2.066718      5.134819
  H      -4.053364     -2.762935      6.190920
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.856756590889
  N      -2.609576     -3.612765      2.645575
  C      -1.929313     -4.616462      1.799758
  C      -2.243011     -6.031926      2.257141
  N      -3.672868     -6.093618      2.649011
  C      -4.575395     -5.969983      1.484353
  C      -5.950192     -5.542871      1.954264
  N      -5.887372     -4.512448      3.014367
  Mo     -4.033706     -4.341550      3.899518
  N      -3.186163     -5.639149      5.214424
  C      -3.294839     -7.062387      4.865791
  C      -3.994877     -7.247018      3.521083
  H      -3.864502     -7.639072      5.621934
  H      -2.299965     -7.542138      4.812813
  H      -5.086919     -7.259462      3.653782
  H      -3.693926     -8.200302      3.047824
  H      -6.482893     -5.174260      1.060479
  H      -6.520060     -6.429740      2.294610
  H      -4.154340     -5.193619      0.830257
  H      -4.628053     -6.915136      0.912955
  H      -0.829404     -4.509256      1.835894
  H      -2.202568     -4.497513      0.733137
  H      -1.650382     -6.272413      3.149424
  H      -2.009143     -6.771535      1.469315
  C      -2.469068     -2.229798      2.089449
  C      -1.012252     -1.955147      1.647670
  C       0.064166     -2.130554      2.721733
  C       1.460743     -1.868849      2.153033
  C       2.603308     -2.157434      3.109442
  Cl      2.830408     -3.942330      3.371967
  C      -2.894913     -1.193294      3.146999
  C      -2.986153      0.240823      2.615890
  C      -3.969046      0.327139      1.442499
  C      -3.568207     -0.649953      0.332789
  C      -3.425172     -2.080010      0.868691
  C      -7.276036     -4.230343      3.503244
  C      -7.804113     -5.393626      4.391548
  C      -6.983607     -5.693544      5.649319
  C      -7.152901     -7.115966      6.195504
  C      -8.557987     -7.363131      6.713605
  Cl     -8.728874     -9.021676      7.433172
  C      -7.366209     -2.914903      4.303796
  C      -7.000816     -1.685401      3.464549
  C      -7.933159     -1.555729      2.254782
  C      -7.929101     -2.852599      1.434183
  C      -8.270562     -4.056826      2.320877
  C      -2.551495     -5.365914      6.544918
  C      -3.677916     -5.407044      7.609039
  C      -3.314541     -5.012740      9.041229
  C      -4.541008     -5.036421      9.955795
  C      -4.265396     -4.637095     11.393869
  Cl     -3.196961     -5.834012     12.249351
  C      -1.463341     -6.414640      6.885351
  C      -0.214103     -6.213444      6.023653
  C       0.507962     -4.903340      6.419036
  C      -0.452609     -3.932722      7.130195
  C      -1.851423     -3.962903      6.509219
  H      -0.761837     -2.597774      0.785715
  H      -0.967418     -0.922820      1.263132
  H       0.019109     -3.148425      3.147187
  H      -0.114461     -1.436123      3.561379
  H       1.612000     -2.461011      1.233483
  H       1.542218     -0.804106      1.861721
  H       2.425902     -1.726064      4.104838
  H       3.564233     -1.794938      2.723022
  H      -3.889801     -1.486846      3.512825
  H      -2.228582     -1.256723      4.021178
  H      -1.996111      0.613500      2.292692
  H      -3.310710      0.901461      3.437827
  H      -4.019939      1.356491      1.048516
  H      -4.981050      0.066020      1.806068
  H      -2.617134     -0.315587     -0.121091
  H      -4.317913     -0.642085     -0.477283
  H      -3.092749     -2.743733      0.051454
  H      -4.414342     -2.445317      1.199153
  H      -8.840164     -5.132563      4.669170
  H      -7.870055     -6.307412      3.769973
  H      -7.229754     -4.968583      6.445261
  H      -5.914194     -5.548413      5.428963
  H      -6.435772     -7.283515      7.016854
  H      -6.923023     -7.852605      5.405296
  H      -9.312009     -7.303372      5.917801
  H      -8.820451     -6.655321      7.512456
  H      -6.736886     -2.989713      5.200226
  H      -8.413891     -2.820407      4.642687
  H      -7.031889     -0.772259      4.083442
  H      -5.966626     -1.795249      3.097274
  H      -7.641881     -0.695671      1.627006
  H      -8.963294     -1.362099      2.610246
  H      -6.925580     -2.991875      0.991392
  H      -8.645410     -2.784803      0.598107
  H      -8.353264     -4.978164      1.723657
  H      -9.266765     -3.896476      2.770306
  H      -4.483487     -4.748742      7.240097
  H      -4.092160     -6.433831      7.624417
  H      -2.554431     -5.696746      9.454429
  H      -2.875499     -3.998674      9.059883
  H      -5.001973     -6.039780      9.940126
  H      -5.300096     -4.329470      9.568700
  H      -3.740567     -3.673069     11.453567
  H      -5.186016     -4.586175     11.989087
  H      -1.861215     -7.434861      6.798530
  H      -1.193619     -6.293858      7.947593
  H      -0.524819     -6.158627      4.965670
  H       0.467821     -7.074414      6.106907
  H       1.358042     -5.127150      7.084898
  H       0.929315     -4.422353      5.520314
  H      -0.058423     -2.904059      7.075761
  H      -0.514714     -4.179738      8.204087
  H      -2.478441     -3.217375      7.021293
  H      -1.775529     -3.643957      5.457859
  N      -4.414081     -2.884467      5.297989
  H      -5.012551     -2.070948      5.178958
  H      -3.952898     -2.807051      6.199449
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.858006266533
  N      -2.625211     -3.601430      2.648871
  C      -1.924129     -4.592778      1.810337
  C      -2.225043     -6.010366      2.266241
  N      -3.653570     -6.089977      2.644851
  C      -4.554510     -5.970923      1.483250
  C      -5.933062     -5.564877      1.955247
  N      -5.879772     -4.541413      3.019055
  Mo     -4.035422     -4.320823      3.903484
  N      -3.182319     -5.625593      5.208453
  C      -3.281090     -7.046580      4.860705
  C      -3.976775     -7.236021      3.518532
  H      -3.840886     -7.628738      5.619213
  H      -2.281582     -7.514059      4.805087
  H      -5.067110     -7.247088      3.641272
  H      -3.672885     -8.189087      3.048359
  H      -6.472723     -5.194143      1.067134
  H      -6.493646     -6.457380      2.291833
  H      -4.136463     -5.192149      0.833531
  H      -4.594247     -6.914922      0.909287
  H      -0.827622     -4.466311      1.851241
  H      -2.194845     -4.474505      0.743591
  H      -1.642230     -6.248904      3.163335
  H      -1.978688     -6.747618      1.481065
  C      -2.507104     -2.218337      2.089266
  C      -1.046148     -1.924851      1.678461
  C       0.002131     -2.072668      2.779992
  C       1.410341     -1.801223      2.254442
  C       2.520870     -2.070504      3.249014
  Cl      2.744762     -3.851970      3.543389
  C      -2.966868     -1.185947      3.131008
  C      -3.064759      0.240369      2.583826
  C      -4.013756      0.305678      1.384388
  C      -3.576958     -0.677679      0.296185
  C      -3.433422     -2.099600      0.850320
  C      -7.275030     -4.246262      3.498174
  C      -7.824277     -5.396246      4.381075
  C      -7.044075     -5.666956      5.666597
  C      -7.236956     -7.073074      6.242953
  C      -8.658268     -7.305807      6.715796
  Cl     -8.859407     -8.947416      7.465346
  C      -7.355967     -2.927992      4.286059
  C      -6.964566     -1.710456      3.449706
  C      -7.861958     -1.574169      2.217881
  C      -7.871401     -2.876376      1.412242
  C      -8.247977     -4.063367      2.300916
  C      -2.523723     -5.363683      6.535058
  C      -3.639216     -5.367011      7.606658
  C      -3.247316     -5.007934      9.038866
  C      -4.463408     -4.988505      9.963327
  C      -4.161618     -4.618018     11.400439
  Cl     -3.135348     -5.868520     12.231570
  C      -1.473776     -6.454204      6.862427
  C      -0.233994     -6.316770      5.979360
  C       0.549444     -5.038105      6.346341
  C      -0.351660     -4.030256      7.076196
  C      -1.763570     -3.996521      6.487133
  H      -0.766719     -2.567884      0.827815
  H      -1.004869     -0.898250      1.283029
  H      -0.041689     -3.082325      3.216198
  H      -0.210456     -1.377809      3.608475
  H       1.597451     -2.395225      1.344767
  H       1.494532     -0.740905      1.955333
  H       2.311655     -1.631218      4.232714
  H       3.491973     -1.710374      2.892041
  H      -3.960097     -1.486920      3.491380
  H      -2.322436     -1.235896      4.020426
  H      -2.072979      0.621351      2.284932
  H      -3.414763      0.905920      3.388548
  H      -4.068070      1.329047      0.982059
  H      -5.030197      0.040392      1.721892
  H      -2.619857     -0.339559     -0.136511
  H      -4.302608     -0.683087     -0.532649
  H      -3.075354     -2.772462      0.054724
  H      -4.425471     -2.471024      1.159714
  H      -8.869898     -5.139746      4.619840
  H      -7.874536     -6.319142      3.777208
  H      -7.301890     -4.919592      6.435041
  H      -5.965543     -5.533089      5.479915
  H      -6.548993     -7.221990      7.089713
  H      -6.979661     -7.827823      5.481400
  H      -9.384868     -7.263260      5.896153
  H      -8.948674     -6.582071      7.487873
  H      -6.745862     -3.004490      5.191993
  H      -8.405825     -2.820257      4.609448
  H      -6.998264     -0.795793      4.062785
  H      -5.922953     -1.827487      3.112096
  H      -7.541076     -0.728022      1.589951
  H      -8.893489     -1.353006      2.546736
  H      -6.867073     -3.041517      0.985761
  H      -8.569861     -2.801164      0.564457
  H      -8.342808     -4.985955      1.712062
  H      -9.246420     -3.883068      2.734882
  H      -4.416283     -4.671158      7.253065
  H      -4.101252     -6.370359      7.612558
  H      -2.512402     -5.724548      9.436564
  H      -2.763402     -4.017164      9.065918
  H      -4.972646     -5.966101      9.938387
  H      -5.194049     -4.246565      9.592695
  H      -3.597047     -3.679426     11.470075
  H      -5.071871     -4.536884     12.004849
  H      -1.918235     -7.454180      6.794919
  H      -1.182971     -6.339622      7.917861
  H      -0.561442     -6.260699      4.928820
  H       0.410531     -7.204327      6.056607
  H       1.405903     -5.292350      6.989581
  H       0.967888     -4.579748      5.437782
  H       0.084992     -3.021121      7.017880
  H      -0.399991     -4.275202      8.149067
  H      -2.341427     -3.223461      7.010866
  H      -1.697671     -3.670509      5.437282
  N      -4.468955     -2.921875      5.316384
  H      -5.082180     -2.114650      5.205422
  H      -4.005712     -2.842263      6.218487
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.858543003056
  N      -2.613379     -3.605248      2.643673
  C      -1.913071     -4.597737      1.813827
  C      -2.217564     -6.010714      2.278898
  N      -3.641320     -6.088531      2.653947
  C      -4.540573     -5.972889      1.496292
  C      -5.920598     -5.565602      1.964589
  N      -5.867336     -4.544042      3.025144
  Mo     -4.024875     -4.304289      3.904706
  N      -3.182612     -5.607086      5.222585
  C      -3.274217     -7.025870      4.878452
  C      -3.966178     -7.221940      3.535497
  H      -3.835745     -7.606905      5.637080
  H      -2.273046     -7.491387      4.827847
  H      -5.055859     -7.227396      3.656015
  H      -3.665323     -8.181262      3.074835
  H      -6.458706     -5.194876      1.076089
  H      -6.481462     -6.458298      2.300919
  H      -4.122150     -5.196698      0.844662
  H      -4.580160     -6.918626      0.923954
  H      -0.816661     -4.469827      1.855623
  H      -2.183462     -4.485386      0.746413
  H      -1.637453     -6.243457      3.178225
  H      -1.968948     -6.753301      1.498772
  C      -2.490397     -2.226091      2.076703
  C      -1.039533     -1.944532      1.615915
  C       0.056998     -2.109497      2.665425
  C       1.434219     -1.811138      2.075374
  C       2.600252     -2.100926      2.997376
  Cl      2.865353     -3.887321      3.203335
  C      -2.908695     -1.181800      3.120549
  C      -3.001893      0.242028      2.568703
  C      -3.975532      0.312553      1.391296
  C      -3.580311     -0.684260      0.301495
  C      -3.447151     -2.102928      0.863619
  C      -7.258557     -4.246626      3.514275
  C      -7.803071     -5.410935      4.381352
  C      -7.012886     -5.702588      5.654098
  C      -7.212963     -7.116599      6.208339
  C      -8.633224     -7.347390      6.684495
  Cl     -8.839766     -9.000962      7.401127
  C      -7.317632     -2.943958      4.327753
  C      -6.933064     -1.713378      3.510374
  C      -7.838470     -1.546280      2.290077
  C      -7.870096     -2.832560      1.463023
  C      -8.247495     -4.029643      2.334046
  C      -2.560197     -5.343489      6.566159
  C      -3.696973     -5.389246      7.614338
  C      -3.336026     -5.041239      9.057928
  C      -4.561912     -5.065393      9.968516
  C      -4.282279     -4.703843     11.412032
  Cl     -3.225765     -5.933882     12.232953
  C      -1.490236     -6.407838      6.914586
  C      -0.231514     -6.233156      6.067635
  C       0.503736     -4.933425      6.453950
  C      -0.440479     -3.957197      7.167201
  C      -1.838724     -3.957929      6.546812
  H      -0.802000     -2.579594      0.747606
  H      -1.002616     -0.916184      1.227511
  H       0.041006     -3.128103      3.081131
  H      -0.119935     -1.435094      3.517576
  H       1.576564     -2.370952      1.137289
  H       1.495120     -0.742084      1.806488
  H       2.440943     -1.705554      4.007902
  H       3.545230     -1.713688      2.602144
  H      -3.892411     -1.466544      3.509369
  H      -2.242730     -1.234782      3.992649
  H      -2.012310      0.607433      2.247680
  H      -3.325908      0.917616      3.375108
  H      -4.023424      1.333359      0.983696
  H      -4.988433      0.066767      1.752249
  H      -2.629200     -0.366415     -0.156235
  H      -4.325156     -0.682439     -0.509221
  H      -3.122612     -2.788463      0.065860
  H      -4.436561     -2.454003      1.201893
  H      -8.847838     -5.164376      4.631136
  H      -7.857759     -6.323486      3.764824
  H      -7.255975     -4.965298      6.435565
  H      -5.935596     -5.572448      5.457437
  H      -6.521423     -7.285428      7.046311
  H      -6.964694     -7.859106      5.433128
  H      -9.364009     -7.284484      5.870797
  H      -8.914778     -6.638541      7.472635
  H      -6.694411     -3.040074      5.222534
  H      -8.360543     -2.836141      4.671247
  H      -6.959331     -0.811094      4.141173
  H      -5.894516     -1.825575      3.163491
  H      -7.512444     -0.694620      1.673766
  H      -8.863473     -1.316622      2.630516
  H      -6.874217     -3.000974      1.021356
  H      -8.577796     -2.734316      0.625902
  H      -8.364080     -4.939287      1.730683
  H      -9.237216     -3.845574      2.784534
  H      -4.484655     -4.708378      7.258917
  H      -4.134654     -6.402183      7.595920
  H      -2.587688     -5.742515      9.454989
  H      -2.878391     -4.039678      9.105029
  H      -5.045725     -6.053758      9.927256
  H      -5.308375     -4.339465      9.600256
  H      -3.745906     -3.751100     11.499259
  H      -5.198305     -4.658613     12.010607
  H      -1.907014     -7.418806      6.832920
  H      -1.229587     -6.291505      7.976455
  H      -0.529215     -6.186265      5.008904
  H       0.435066     -7.101822      6.163346
  H       1.355326     -5.161941      7.112286
  H       0.924244     -4.459524      5.556361
  H      -0.030203     -2.936677      7.126897
  H      -0.506879     -4.211594      8.236067
  H      -2.447083     -3.205194      7.065969
  H      -1.762704     -3.619016      5.501741
  N      -4.473094     -2.912501      5.316292
  H      -5.074857     -2.097564      5.196051
  H      -3.985471     -2.808869      6.203496
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.859262853040
  N      -2.618782     -3.611664      2.612023
  C      -1.927785     -4.613412      1.787149
  C      -2.247595     -6.020956      2.259489
  N      -3.669671     -6.081745      2.638448
  C      -4.571179     -5.956287      1.485101
  C      -5.946827     -5.538038      1.958837
  N      -5.882937     -4.522667      3.022664
  Mo     -4.030528     -4.288774      3.886680
  N      -3.192226     -5.597094      5.206154
  C      -3.302173     -7.014755      4.866118
  C      -4.004884     -7.206085      3.526983
  H      -3.866613     -7.588103      5.629432
  H      -2.306385     -7.493834      4.809817
  H      -5.094733     -7.194992      3.657428
  H      -3.722088     -8.174249      3.070806
  H      -6.485250     -5.160084      1.072981
  H      -6.512840     -6.429740      2.292409
  H      -4.151169     -5.180763      0.831902
  H      -4.622185     -6.900600      0.909734
  H      -0.829756     -4.497132      1.828591
  H      -2.197327     -4.504951      0.718629
  H      -1.665191     -6.253838      3.158448
  H      -2.006147     -6.769705      1.481482
  C      -2.474453     -2.231322      2.051499
  C      -1.011801     -1.953274      1.623582
  C       0.052299     -2.114930      2.706785
  C       1.450410     -1.827677      2.160335
  C       2.580514     -2.120505      3.127173
  Cl      2.809946     -3.906760      3.369645
  C      -2.905956     -1.189145      3.093219
  C      -2.987340      0.239715      2.551894
  C      -3.938344      0.319959      1.355719
  C      -3.526977     -0.670779      0.265706
  C      -3.411921     -2.093308      0.822096
  C      -7.272269     -4.243228      3.523125
  C      -7.778136     -5.425782      4.392772
  C      -6.961937     -5.703461      5.653793
  C      -7.122439     -7.124585      6.205324
  C      -8.531838     -7.391076      6.697376
  Cl     -8.689314     -9.052899      7.405797
  C      -7.354716     -2.945046      4.344269
  C      -7.016829     -1.698734      3.526233
  C      -7.937890     -1.552357      2.314145
  C      -7.941966     -2.837071      1.482437
  C      -8.280670     -4.045673      2.354398
  C      -2.566270     -5.338215      6.547100
  C      -3.704588     -5.366042      7.596934
  C      -3.335692     -5.023746      9.040901
  C      -4.559487     -5.029777      9.956045
  C      -4.266711     -4.670913     11.399256
  Cl     -3.219493     -5.912381     12.214045
  C      -1.510144     -6.414729      6.904139
  C      -0.244499     -6.260996      6.062029
  C       0.504202     -4.965139      6.441312
  C      -0.431065     -3.972277      7.145585
  C      -1.829533     -3.960208      6.523746
  H      -0.753161     -2.594875      0.765018
  H      -0.960824     -0.926037      1.232427
  H       0.018125     -3.132062      3.127777
  H      -0.149152     -1.432977      3.548836
  H       1.621090     -2.395741      1.231050
  H       1.527529     -0.759820      1.886720
  H       2.391163     -1.707654      4.126351
  H       3.545063     -1.752639      2.758975
  H      -3.897349     -1.474355      3.462224
  H      -2.251395     -1.249096      3.974920
  H      -1.989803      0.607078      2.254827
  H      -3.329151      0.909766      3.356945
  H      -3.973759      1.344786      0.953589
  H      -4.961076      0.075551      1.695702
  H      -2.565510     -0.354907     -0.173403
  H      -4.258742     -0.659669     -0.558241
  H      -3.080630     -2.777228      0.024325
  H      -4.409971     -2.437873      1.143626
  H      -8.827222     -5.211055      4.656704
  H      -7.813039     -6.337681      3.771440
  H      -7.210758     -4.974455      6.442374
  H      -5.892457     -5.547738      5.438210
  H      -6.416636     -7.280287      7.035078
  H      -6.865544     -7.858676      5.423665
  H      -9.273591     -7.341119      5.891614
  H      -8.820541     -6.693366      7.494056
  H      -6.715373     -3.027594      5.230439
  H      -8.395792     -2.866531      4.704173
  H      -7.067415     -0.799269      4.161858
  H      -5.977793     -1.776401      3.168557
  H      -7.636467     -0.690852      1.696711
  H      -8.966441     -1.348371      2.662969
  H      -6.945206     -2.978029      1.030941
  H      -8.661231     -2.754943      0.651879
  H      -8.382361     -4.957869      1.749183
  H      -9.269828     -3.885530      2.816371
  H      -4.482505     -4.671188      7.244155
  H      -4.158885     -6.373005      7.577603
  H      -2.596738     -5.737102      9.436199
  H      -2.862953     -4.027806      9.086705
  H      -5.057360     -6.012110      9.918216
  H      -5.297545     -4.292794      9.589827
  H      -3.718677     -3.723596     11.482935
  H      -5.179654     -4.616066     12.003497
  H      -1.939860     -7.422258      6.826483
  H      -1.250126     -6.295744      7.966453
  H      -0.533708     -6.220768      4.999476
  H       0.411322     -7.137400      6.171978
  H       1.353439     -5.196881      7.103267
  H       0.931808     -4.502199      5.539926
  H      -0.007641     -2.956255      7.100990
  H      -0.503755     -4.220923      8.216464
  H      -2.429152     -3.198744      7.044294
  H      -1.751800     -3.626200      5.476932
  N      -4.441929     -2.880131      5.299478
  H      -4.993128     -2.034878      5.162399
  H      -3.901406     -2.750572      6.150767
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.859646398627
  N      -2.628688     -3.610084      2.593135
  C      -1.930788     -4.602332      1.762416
  C      -2.237676     -6.014978      2.230911
  N      -3.656866     -6.089586      2.618512
  C      -4.569620     -5.965033      1.473498
  C      -5.946116     -5.557847      1.958557
  N      -5.879880     -4.552097      3.030861
  Mo     -4.023388     -4.301079      3.878025
  N      -3.163434     -5.607587      5.187905
  C      -3.263670     -7.024806      4.841785
  C      -3.977471     -7.217375      3.508301
  H      -3.815186     -7.607915      5.606984
  H      -2.264349     -7.495100      4.773425
  H      -5.066280     -7.212476      3.650766
  H      -3.694902     -8.184425      3.049350
  H      -6.489897     -5.173306      1.078272
  H      -6.506948     -6.455477      2.284765
  H      -4.162022     -5.182120      0.820625
  H      -4.618880     -6.905707      0.891852
  H      -0.833625     -4.477341      1.801073
  H      -2.204392     -4.492649      0.694868
  H      -1.646456     -6.244963      3.125465
  H      -1.992385     -6.758498      1.448864
  C      -2.494794     -2.224484      2.044537
  C      -1.030537     -1.931923      1.633559
  C       0.017066     -2.105518      2.731119
  C       1.425854     -1.811539      2.216978
  C       2.532595     -2.121960      3.205973
  Cl      2.739332     -3.912202      3.442328
  C      -2.945975     -1.196283      3.093523
  C      -3.033912      0.238205      2.566668
  C      -3.970797      0.324961      1.358962
  C      -3.544048     -0.654789      0.264119
  C      -3.426878     -2.081541      0.810274
  C      -7.264815     -4.255861      3.529662
  C      -7.788382     -5.420121      4.415393
  C      -6.988398     -5.683106      5.690992
  C      -7.181846     -7.087239      6.275230
  C      -8.602489     -7.317337      6.753790
  Cl     -8.798866     -8.959377      7.498359
  C      -7.328923     -2.946038      4.334323
  C      -6.970705     -1.716280      3.498907
  C      -7.883578     -1.574182      2.279303
  C      -7.905149     -2.871698      1.466578
  C      -8.266678     -4.061475      2.356117
  C      -2.538984     -5.349376      6.528461
  C      -3.681019     -5.373309      7.575457
  C      -3.318581     -5.035292      9.022034
  C      -4.548674     -5.036827      9.929083
  C      -4.263445     -4.679822     11.374895
  Cl     -3.222786     -5.923397     12.195404
  C      -1.483014     -6.425812      6.888622
  C      -0.214646     -6.275267      6.049126
  C       0.532910     -4.976722      6.425148
  C      -0.403584     -3.982327      7.127374
  C      -1.802729     -3.970797      6.506169
  H      -0.759071     -2.563130      0.770857
  H      -0.978986     -0.899138      1.256284
  H      -0.023227     -3.129056      3.136291
  H      -0.200577     -1.435560      3.579269
  H       1.615535     -2.367206      1.283496
  H       1.510670     -0.739529      1.960832
  H       2.324124     -1.714309      4.203769
  H       3.508361     -1.759729      2.861762
  H      -3.940799     -1.494696      3.449484
  H      -2.297764     -1.259475      3.980356
  H      -2.035313      0.617579      2.287276
  H      -3.392692      0.896153      3.374643
  H      -4.005154      1.353729      0.965572
  H      -4.996859      0.074601      1.684330
  H      -2.579885     -0.330680     -0.163950
  H      -4.268966     -0.640099     -0.566249
  H      -3.089373     -2.758854      0.008830
  H      -4.425890     -2.431433      1.125264
  H      -8.838888     -5.193482      4.664884
  H      -7.824037     -6.342947      3.809338
  H      -7.232015     -4.931182      6.459970
  H      -5.914645     -5.552182      5.481405
  H      -6.490335     -7.234626      7.119466
  H      -6.927426     -7.845444      5.515471
  H      -9.331977     -7.273201      5.936207
  H      -8.889439     -6.595923      7.530110
  H      -6.687938     -3.024955      5.220298
  H      -8.368446     -2.847009      4.694531
  H      -7.013823     -0.807154      4.121708
  H      -5.930167     -1.812923      3.148187
  H      -7.562369     -0.728003      1.649971
  H      -8.910627     -1.345918      2.618335
  H      -6.908444     -3.035357      1.020994
  H      -8.620202     -2.790852      0.631846
  H      -8.379870     -4.982118      1.764630
  H      -9.254425     -3.878717      2.813006
  H      -4.453384     -4.671946      7.221335
  H      -4.140911     -6.378018      7.551543
  H      -2.585691     -5.753166      9.421357
  H      -2.841421     -4.041174      9.072073
  H      -5.050310     -6.017783      9.887624
  H      -5.281394     -4.296278      9.558250
  H      -3.714651     -3.732970     11.462179
  H      -5.180243     -4.624393     11.973706
  H      -1.912822     -7.433321      6.812235
  H      -1.223884     -6.304919      7.951223
  H      -0.498789     -6.241397      4.984431
  H       0.440708     -7.151241      6.167886
  H       1.383136     -5.204981      7.087473
  H       0.960562     -4.515872      5.521788
  H       0.020343     -2.966282      7.082771
  H      -0.477697     -4.230554      8.198701
  H      -2.401954     -3.210876      7.030693
  H      -1.727088     -3.635928      5.459387
  N      -4.435064     -2.899297      5.299873
  H      -4.981839     -2.051321      5.155105
  H      -3.841954     -2.729920      6.108869
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.859837416268
  N      -2.631777     -3.589660      2.595630
  C      -1.927322     -4.576244      1.764603
  C      -2.227252     -5.991809      2.230090
  N      -3.645956     -6.075518      2.613207
  C      -4.557867     -5.950662      1.468905
  C      -5.937429     -5.554690      1.955139
  N      -5.877561     -4.555839      3.033023
  Mo     -4.024310     -4.287446      3.879054
  N      -3.159996     -5.595775      5.186729
  C      -3.254454     -7.011678      4.835626
  C      -3.965908     -7.203818      3.501634
  H      -3.803472     -7.600379      5.598002
  H      -2.253152     -7.477522      4.766328
  H      -5.054422     -7.199692      3.644140
  H      -3.683068     -8.171045      3.043774
  H      -6.482257     -5.167961      1.076533
  H      -6.493712     -6.457731      2.274246
  H      -4.155788     -5.161696      0.820270
  H      -4.601478     -6.887939      0.881679
  H      -0.831162     -4.445629      1.805850
  H      -2.199169     -4.465678      0.696613
  H      -1.636414     -6.218832      3.125562
  H      -1.974148     -6.731948      1.447714
  C      -2.495003     -2.204006      2.049481
  C      -1.031622     -1.920141      1.629890
  C       0.023257     -2.111923      2.717631
  C       1.429903     -1.817332      2.198422
  C       2.541594     -2.157979      3.171616
  Cl      2.734729     -3.954606      3.368139
  C      -2.936306     -1.170881      3.097854
  C      -3.013631      0.263146      2.568085
  C      -3.950260      0.355949      1.360918
  C      -3.535968     -0.631866      0.268594
  C      -3.431303     -2.057745      0.819443
  C      -7.263005     -4.272803      3.534941
  C      -7.769748     -5.442049      4.422691
  C      -6.966490     -5.688656      5.699425
  C      -7.152197     -7.087407      6.298238
  C      -8.572106     -7.322112      6.776357
  Cl     -8.758590     -8.957625      7.537791
  C      -7.339177     -2.963196      4.338276
  C      -7.005193     -1.729269      3.499376
  C      -7.923351     -1.602093      2.282492
  C      -7.928058     -2.900668      1.471773
  C      -8.269442     -4.094306      2.364057
  C      -2.542326     -5.345077      6.530765
  C      -3.693497     -5.351277      7.567566
  C      -3.340742     -5.028881      9.019641
  C      -4.582241     -5.007405      9.910316
  C      -4.308682     -4.661976     11.361053
  Cl     -3.302898     -5.928574     12.189876
  C      -1.505296     -6.437904      6.894786
  C      -0.232019     -6.309908      6.059149
  C       0.534381     -5.021923      6.433102
  C      -0.386177     -4.014567      7.137115
  C      -1.784765     -3.978333      6.516114
  H      -0.772456     -2.547455      0.760808
  H      -0.974022     -0.885355      1.259547
  H      -0.017738     -3.140260      3.108696
  H      -0.185269     -1.452894      3.576131
  H       1.608526     -2.353528      1.251708
  H       1.521097     -0.740955      1.965312
  H       2.344467     -1.769513      4.179043
  H       3.517390     -1.797121      2.827089
  H      -3.932746     -1.460853      3.456165
  H      -2.286063     -1.236810      3.982557
  H      -2.012313      0.634177      2.288583
  H      -3.367727      0.924816      3.374586
  H      -3.973831      1.383598      0.964687
  H      -4.978068      0.118533      1.687912
  H      -2.569913     -0.319321     -0.163046
  H      -4.262675     -0.612437     -0.559615
  H      -3.105159     -2.742111      0.019637
  H      -4.431987     -2.395581      1.141540
  H      -8.824060     -5.232491      4.670285
  H      -7.789328     -6.366886      3.819098
  H      -7.212961     -4.930642      6.461089
  H      -5.893681     -5.554622      5.486165
  H      -6.461910     -7.220801      7.145774
  H      -6.890798     -7.852036      5.547722
  H      -9.299857     -7.291382      5.957037
  H      -8.865393     -6.594714      7.544260
  H      -6.688532     -3.030968      5.217392
  H      -8.376325     -2.878446      4.707866
  H      -7.062328     -0.820933      4.121552
  H      -5.964686     -1.808351      3.145617
  H      -7.614145     -0.753224      1.651204
  H      -8.952331     -1.386760      2.622776
  H      -6.930607     -3.049499      1.023563
  H      -8.646369     -2.831605      0.639288
  H      -8.370611     -5.017481      1.774796
  H      -9.258129     -3.925271      2.823552
  H      -4.445502     -4.630211      7.209844
  H      -4.174690     -6.345159      7.532196
  H      -2.629221     -5.764313      9.424895
  H      -2.843001     -4.045861      9.080338
  H      -5.104444     -5.976919      9.858107
  H      -5.293564     -4.249912      9.533098
  H      -3.743236     -3.726373     11.459027
  H      -5.231732     -4.591412     11.947971
  H      -1.951325     -7.437645      6.816984
  H      -1.247254     -6.321173      7.957862
  H      -0.510453     -6.276749      4.993132
  H       0.408550     -7.195342      6.185366
  H       1.382887     -5.261137      7.093185
  H       0.966302     -4.567802      5.528762
  H       0.054450     -3.005873      7.096336
  H      -0.465592     -4.264913      8.207308
  H      -2.370775     -3.213851      7.047863
  H      -1.705024     -3.638571      5.471184
  N      -4.453509     -2.898683      5.309426
  H      -5.002267     -2.052187      5.153587
  H      -3.820438     -2.690116      6.079481
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.859941278264
  N      -2.626017     -3.597586      2.578278
  C      -1.929586     -4.590557      1.748605
  C      -2.234147     -6.003317      2.220577
  N      -3.651232     -6.079185      2.606460
  C      -4.567135     -5.949015      1.467457
  C      -5.943318     -5.545736      1.959590
  N      -5.873972     -4.549876      3.039064
  Mo     -4.016642     -4.281553      3.870813
  N      -3.155129     -5.591614      5.179944
  C      -3.257492     -7.007353      4.831276
  C      -3.976614     -7.199377      3.501831
  H      -3.806933     -7.592237      5.596128
  H      -2.259120     -7.479149      4.759260
  H      -5.063902     -7.183606      3.651323
  H      -3.706458     -8.172576      3.049141
  H      -6.487916     -5.155141      1.083054
  H      -6.504003     -6.446617      2.277931
  H      -4.165367     -5.161131      0.817532
  H      -4.618830     -6.885014      0.878938
  H      -0.833041     -4.465590      1.784659
  H      -2.205149     -4.483171      0.681159
  H      -1.641280     -6.227983      3.115242
  H      -1.984466     -6.746944      1.440618
  C      -2.485278     -2.216979      2.022896
  C      -1.018201     -1.931104      1.616208
  C       0.025822     -2.100890      2.718822
  C       1.436336     -1.799369      2.214115
  C       2.538762     -2.134462      3.199734
  Cl      2.733685     -3.929979      3.403275
  C      -2.941841     -1.172017      3.052484
  C      -3.014765      0.255071      2.504680
  C      -3.934013      0.331126      1.283333
  C      -3.505374     -0.670726      0.209519
  C      -3.408113     -2.088331      0.781381
  C      -7.250881     -4.265844      3.560212
  C      -7.748739     -5.446342      4.437576
  C      -6.930698     -5.710672      5.701030
  C      -7.130749     -7.107830      6.298379
  C      -8.548463     -7.322857      6.792024
  Cl     -8.749498     -8.956740      7.553003
  C      -7.306160     -2.968253      4.384689
  C      -6.984873     -1.720808      3.559862
  C      -7.922178     -1.571999      2.360429
  C      -7.945442     -2.857686      1.530060
  C      -8.275327     -4.064600      2.409290
  C      -2.548858     -5.340830      6.528028
  C      -3.707805     -5.359992      7.554932
  C      -3.369961     -5.054750      9.013885
  C      -4.622258     -5.042406      9.889358
  C      -4.367235     -4.711732     11.346868
  Cl     -3.368923     -5.984310     12.175264
  C      -1.503624     -6.424309      6.894077
  C      -0.226814     -6.281794      6.065422
  C       0.523443     -4.984331      6.439754
  C      -0.408075     -3.989668      7.145913
  C      -1.806119     -3.965807      6.523947
  H      -0.745900     -2.569008      0.759149
  H      -0.961638     -0.901498      1.232315
  H      -0.009056     -3.124805      3.120621
  H      -0.198775     -1.434620      3.567295
  H       1.628539     -2.335035      1.269928
  H       1.524999     -0.722956      1.981712
  H       2.330353     -1.742852      4.203482
  H       3.517023     -1.772918      2.863741
  H      -3.942107     -1.459414      3.399712
  H      -2.302227     -1.225434      3.945371
  H      -2.010532      0.625837      2.236759
  H      -3.383719      0.924524      3.297669
  H      -3.951515      1.353300      0.873581
  H      -4.966481      0.098100      1.599239
  H      -2.534056     -0.364325     -0.213897
  H      -4.221414     -0.662325     -0.627757
  H      -3.075194     -2.785074     -0.004429
  H      -4.412192     -2.419549      1.098821
  H      -8.800219     -5.241274      4.699672
  H      -7.773662     -6.362782      3.821552
  H      -7.153555     -4.951534      6.468444
  H      -5.859356     -5.593882      5.470985
  H      -6.433751     -7.252905      7.138252
  H      -6.888608     -7.874590      5.543961
  H      -9.284532     -7.280120      5.981051
  H      -8.822334     -6.592732      7.564211
  H      -6.636604     -3.051497      5.247838
  H      -8.334476     -2.885861      4.777704
  H      -7.033033     -0.823502      4.198118
  H      -5.949971     -1.792896      3.188410
  H      -7.617905     -0.715609      1.737299
  H      -8.944351     -1.356694      2.719507
  H      -6.956749     -3.001216      1.062239
  H      -8.677845     -2.773405      0.711732
  H      -8.390752     -4.977751      1.808049
  H      -9.255000     -3.898589      2.888394
  H      -4.454902     -4.633698      7.198610
  H      -4.187925     -6.353198      7.502077
  H      -2.663870     -5.795015      9.419448
  H      -2.873082     -4.072640      9.090962
  H      -5.143803     -6.011005      9.820297
  H      -5.328477     -4.280979      9.511276
  H      -3.805629     -3.775895     11.461039
  H      -5.297622     -4.649598     11.922665
  H      -1.939247     -7.427921      6.810413
  H      -1.251783     -6.308568      7.958583
  H      -0.497701     -6.254851      4.997687
  H       0.422430     -7.159532      6.199116
  H       1.376442     -5.212354      7.097601
  H       0.947275     -4.524054      5.534849
  H       0.022488     -2.976673      7.110149
  H      -0.487063     -4.245279      8.214676
  H      -2.400865     -3.214107      7.063951
  H      -1.730644     -3.617986      5.481197
  N      -4.438052     -2.890085      5.304616
  H      -4.994338     -2.048887      5.139517
  H      -3.761749     -2.643214      6.026866
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860077422011
  N      -2.625209     -3.595573      2.575302
  C      -1.927633     -4.588214      1.745426
  C      -2.229652     -6.001312      2.217762
  N      -3.646585     -6.079439      2.603301
  C      -4.562347     -5.949231      1.464223
  C      -5.939226     -5.548299      1.956527
  N      -5.872942     -4.553675      3.037582
  Mo     -4.015332     -4.282726      3.868563
  N      -3.151158     -5.590877      5.177704
  C      -3.251245     -7.006948      4.828077
  C      -3.970650     -7.200099      3.498782
  H      -3.800187     -7.592980      5.592553
  H      -2.252013     -7.477362      4.756395
  H      -5.057959     -7.185087      3.649276
  H      -3.700077     -8.173501      3.046401
  H      -6.483145     -5.157130      1.079621
  H      -6.499271     -6.450379      2.272496
  H      -4.162134     -5.159384      0.815462
  H      -4.613053     -6.884397      0.874113
  H      -0.831022     -4.462694      1.782401
  H      -2.202493     -4.481512      0.677975
  H      -1.636391     -6.223919      3.112791
  H      -1.977861     -6.744608      1.437973
  C      -2.481610     -2.212427      2.025906
  C      -1.014770     -1.925743      1.617994
  C       0.032505     -2.113938      2.714440
  C       1.442019     -1.806890      2.209171
  C       2.548333     -2.166500      3.182085
  Cl      2.737651     -3.966418      3.347149
  C      -2.933834     -1.174048      3.064632
  C      -3.007714      0.257457      2.527616
  C      -3.931151      0.344172      1.309885
  C      -3.507015     -0.650005      0.227239
  C      -3.409491     -2.072093      0.788168
  C      -7.252690     -4.271353      3.553595
  C      -7.746632     -5.444396      4.444246
  C      -6.934673     -5.684065      5.716484
  C      -7.136013     -7.069568      6.340136
  C      -8.556272     -7.277146      6.830277
  Cl     -8.757982     -8.894390      7.625746
  C      -7.319805     -2.964857      4.362850
  C      -7.004318     -1.724419      3.524577
  C      -7.938836     -1.595890      2.320278
  C      -7.950978     -2.891572      1.504929
  C      -8.275696     -4.089838      2.397940
  C      -2.547061     -5.339358      6.526662
  C      -3.705894     -5.369878      7.552811
  C      -3.369265     -5.078531      9.014805
  C      -4.623766     -5.075378      9.887729
  C      -4.373232     -4.758510     11.349254
  Cl     -3.376290     -6.037806     12.168684
  C      -1.494019     -6.415827      6.890114
  C      -0.217842     -6.261465      6.062126
  C       0.522103     -4.958233      6.437949
  C      -0.416211     -3.973305      7.148730
  C      -1.815179     -3.957968      6.528346
  H      -0.746920     -2.553371      0.751981
  H      -0.956370     -0.891250      1.247689
  H      -0.002611     -3.144300      3.100247
  H      -0.187995     -1.460078      3.573806
  H       1.627917     -2.323605      1.253064
  H       1.533484     -0.725958      1.999224
  H       2.346527     -1.794400      4.194764
  H       3.526315     -1.801746      2.848178
  H      -3.933320     -1.463559      3.412681
  H      -2.290241     -1.233726      3.954437
  H      -2.004049      0.629803      2.259385
  H      -3.374181      0.920609      3.327327
  H      -3.948129      1.369580      0.907824
  H      -4.963127      0.110010      1.627293
  H      -2.536608     -0.341547     -0.197081
  H      -4.226093     -0.634524     -0.607596
  H      -3.081623     -2.763216     -0.004680
  H      -4.412954     -2.403675      1.107888
  H      -8.801313     -5.244222      4.697311
  H      -7.759060     -6.369334      3.840459
  H      -7.162741     -4.910605      6.468036
  H      -5.862620     -5.570342      5.489262
  H      -6.443963     -7.195887      7.187253
  H      -6.887976     -7.851274      5.602993
  H      -9.287838     -7.253757      6.014253
  H      -8.835842     -6.530750      7.584917
  H      -6.652836     -3.034180      5.229345
  H      -8.350112     -2.884936      4.751286
  H      -7.061709     -0.820273      4.152688
  H      -5.967715     -1.793257      3.157342
  H      -7.637643     -0.745007      1.687926
  H      -8.963710     -1.382961      2.673519
  H      -6.959711     -3.033970      1.041443
  H      -8.681895     -2.822145      0.683640
  H      -8.383855     -5.010814      1.807204
  H      -9.257689     -3.923544      2.872537
  H      -4.453047     -4.640686      7.202391
  H      -4.183949     -6.363651      7.490225
  H      -2.663603     -5.822770      9.414393
  H      -2.873027     -4.096651      9.102001
  H      -5.144313     -6.043869      9.807718
  H      -5.329365     -4.310492      9.515031
  H      -3.812930     -3.822995     11.473616
  H      -5.305648     -4.702743     11.922767
  H      -1.921803     -7.422872      6.802704
  H      -1.243256     -6.301294      7.955236
  H      -0.488243     -6.235466      4.994197
  H       0.438352     -7.134267      6.195822
  H       1.379148     -5.180256      7.092892
  H       0.938953     -4.492026      5.532768
  H       0.006760     -2.956797      7.115861
  H      -0.492322     -4.233333      8.216839
  H      -2.416715     -3.215416      7.074033
  H      -1.743142     -3.605465      5.486803
  N      -4.430859     -2.880260      5.297661
  H      -4.996858     -2.046576      5.131208
  H      -3.747393     -2.626342      6.010382
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860127252923
  N      -2.624130     -3.589826      2.572785
  C      -1.924705     -4.582352      1.743398
  C      -2.223002     -5.995858      2.217314
  N      -3.640406     -6.076812      2.601756
  C      -4.555742     -5.945933      1.462054
  C      -5.933465     -5.547298      1.954099
  N      -5.870327     -4.555545      3.038500
  Mo     -4.012933     -4.279521      3.867025
  N      -3.146555     -5.584349      5.176660
  C      -3.245270     -7.001200      4.828036
  C      -3.964472     -7.196788      3.498739
  H      -3.793657     -7.587210      5.593101
  H      -2.245206     -7.470080      4.757405
  H      -5.051913     -7.181508      3.649371
  H      -3.693910     -8.171048      3.047980
  H      -6.476726     -5.154589      1.077181
  H      -6.493150     -6.450749      2.266713
  H      -4.156520     -5.154067      0.814991
  H      -4.605447     -6.879977      0.870004
  H      -0.828133     -4.454696      1.780473
  H      -2.199517     -4.477271      0.675927
  H      -1.629791     -6.215271      3.113192
  H      -1.968218     -6.739247      1.438467
  C      -2.480293     -2.206132      2.025234
  C      -1.013283     -1.921468      1.617805
  C       0.032980     -2.122887      2.712788
  C       1.443947     -1.813948      2.212160
  C       2.548744     -2.198210      3.177634
  Cl      2.726376     -4.002043      3.310447
  C      -2.930394     -1.169515      3.067335
  C      -3.005395      0.263432      2.533643
  C      -3.931388      0.353362      1.317925
  C      -3.508977     -0.638065      0.231856
  C      -3.410641     -2.061616      0.789069
  C      -7.251365     -4.283320      3.556514
  C      -7.741456     -5.464116      4.439949
  C      -6.932623     -5.705870      5.713693
  C      -7.144987     -7.086608      6.344396
  C      -8.567094     -7.281257      6.834924
  Cl     -8.779324     -8.889857      7.645199
  C      -7.325300     -2.981258      4.372321
  C      -7.012358     -1.734806      3.541076
  C      -7.946180     -1.604158      2.336040
  C      -7.952590     -2.895884      1.513870
  C      -8.273366     -4.100239      2.400506
  C      -2.543827     -5.331000      6.525898
  C      -3.705301     -5.351572      7.548500
  C      -3.371446     -5.071629      9.013069
  C      -4.632488     -5.051937      9.876789
  C      -4.389543     -4.746156     11.341949
  Cl     -3.419788     -6.044632     12.163850
  C      -1.494790     -6.409596      6.894011
  C      -0.219165     -6.264880      6.063320
  C       0.525305     -4.960672      6.428208
  C      -0.406624     -3.971152      7.141261
  C      -1.807674     -3.951653      6.525530
  H      -0.747541     -2.544077      0.747295
  H      -0.951469     -0.884247      1.255459
  H      -0.004260     -3.157556      3.087439
  H      -0.186806     -1.477522      3.578956
  H       1.626696     -2.313917      1.246431
  H       1.541599     -0.729592      2.022872
  H       2.350120     -1.842347      4.196947
  H       3.528916     -1.833914      2.849252
  H      -3.929441     -1.459754      3.417049
  H      -2.284021     -1.230355      3.955199
  H      -2.002395      0.637177      2.264421
  H      -3.370947      0.923878      3.336286
  H      -3.948712      1.379925      0.918425
  H      -4.962863      0.118154      1.637058
  H      -2.539090     -0.328457     -0.193264
  H      -4.229507     -0.620572     -0.601932
  H      -3.085468     -2.751078     -0.006442
  H      -4.413772     -2.392986      1.110832
  H      -8.798060     -5.270906      4.690786
  H      -7.745470     -6.385933      3.830989
  H      -7.155585     -4.927180      6.461537
  H      -5.859608     -5.602091      5.486747
  H      -6.455054     -7.212195      7.193711
  H      -6.901402     -7.874870      5.612630
  H      -9.298048     -7.260733      6.018123
  H      -8.842347     -6.526100      7.582646
  H      -6.660867     -3.053616      5.240583
  H      -8.356887     -2.907074      4.758612
  H      -7.075216     -0.834426      4.174281
  H      -5.974510     -1.797000      3.175112
  H      -7.647335     -0.748919      1.708331
  H      -8.972444     -1.397017      2.689219
  H      -6.960182     -3.031391      1.050004
  H      -8.683428     -2.825486      0.692417
  H      -8.376563     -5.018657      1.804569
  H      -9.256746     -3.940046      2.874620
  H      -4.440358     -4.610004      7.197527
  H      -4.195629     -6.338948      7.479846
  H      -2.680709     -5.829210      9.413984
  H      -2.859823     -4.098038      9.107481
  H      -5.168184     -6.011627      9.787244
  H      -5.322204     -4.273409      9.502090
  H      -3.815880     -3.819843     11.475286
  H      -5.326100     -4.678459     11.907640
  H      -1.926044     -7.415729      6.811353
  H      -1.242416     -6.290935      7.958446
  H      -0.491084     -6.246396      4.995509
  H       0.434619     -7.138657      6.203541
  H       1.387218     -5.180818      7.077591
  H       0.935635     -4.498961      5.517561
  H       0.020009     -2.956110      7.104871
  H      -0.479996     -4.228958      8.210305
  H      -2.408006     -3.209861      7.074180
  H      -1.735833     -3.600741      5.483305
  N      -4.425841     -2.863432      5.287400
  H      -4.998366     -2.037561      5.109424
  H      -3.723472     -2.586863      5.971931
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860183169292
  N      -2.622522     -3.581444      2.568931
  C      -1.925983     -4.571198      1.732865
  C      -2.219732     -5.987123      2.202239
  N      -3.636309     -6.073266      2.588892
  C      -4.555130     -5.937964      1.452427
  C      -5.931858     -5.543270      1.950077
  N      -5.867648     -4.555399      3.038293
  Mo     -4.009254     -4.278949      3.862321
  N      -3.141914     -5.586426      5.165743
  C      -3.238052     -7.002600      4.812883
  C      -3.957956     -7.195852      3.483727
  H      -3.785165     -7.591498      5.576794
  H      -2.236818     -7.468523      4.741358
  H      -5.045248     -7.181421      3.635091
  H      -3.687214     -8.168904      3.030434
  H      -6.477733     -5.147569      1.075835
  H      -6.490198     -6.448124      2.260408
  H      -4.158504     -5.142492      0.808388
  H      -4.605963     -6.869087      0.855909
  H      -0.829371     -4.442557      1.765998
  H      -2.204995     -4.461847      0.667047
  H      -1.624751     -6.207920      3.096446
  H      -1.964211     -6.726912      1.420215
  C      -2.476426     -2.196721      2.023496
  C      -1.007418     -1.916986      1.621729
  C       0.032008     -2.123838      2.721850
  C       1.447162     -1.816889      2.231949
  C       2.544354     -2.224073      3.196698
  Cl      2.705227     -4.031196      3.305449
  C      -2.925609     -1.158298      3.064468
  C      -2.995220      0.274706      2.529379
  C      -3.918465      0.367291      1.311896
  C      -3.495899     -0.625711      0.227334
  C      -3.403171     -2.049539      0.784949
  C      -7.247935     -4.290997      3.562733
  C      -7.721375     -5.468842      4.458646
  C      -6.904660     -5.689698      5.730422
  C      -7.120383     -7.055285      6.392319
  C      -8.539345     -7.231017      6.898958
  Cl     -8.751305     -8.816254      7.754072
  C      -7.326328     -2.981862      4.366536
  C      -7.029916     -1.740711      3.521137
  C      -7.974228     -1.629460      2.322309
  C      -7.974779     -2.928332      1.511710
  C      -8.278181     -4.127374      2.411161
  C      -2.546669     -5.335475      6.519288
  C      -3.713893     -5.358708      7.534269
  C      -3.386311     -5.099612      9.003971
  C      -4.654435     -5.069851      9.857287
  C      -4.421570     -4.785252     11.328044
  Cl     -3.479449     -6.107662     12.143919
  C      -1.494776     -6.410275      6.889339
  C      -0.218382     -6.261715      6.060615
  C       0.518853     -4.951723      6.420865
  C      -0.415386     -3.969039      7.140106
  C      -1.817347     -3.952600      6.526126
  H      -0.739321     -2.539867      0.751993
  H      -0.940299     -0.879461      1.261044
  H      -0.009200     -3.159636      3.092347
  H      -0.191887     -1.481506      3.589201
  H       1.631094     -2.303609      1.259699
  H       1.553996     -0.730550      2.059860
  H       2.344601     -1.880184      4.219943
  H       3.529140     -1.864051      2.877553
  H      -3.925723     -1.445207      3.413600
  H      -2.280447     -1.219460      3.953193
  H      -1.990880      0.645845      2.261732
  H      -3.360469      0.935983      3.331560
  H      -3.931861      1.393770      0.912125
  H      -4.950959      0.134953      1.629085
  H      -2.523717     -0.318925     -0.194720
  H      -4.213609     -0.606389     -0.608861
  H      -3.078584     -2.740333     -0.009608
  H      -4.408055     -2.377603      1.104945
  H      -8.778892     -5.284665      4.712302
  H      -7.716271     -6.395922      3.857970
  H      -7.116801     -4.893795      6.463097
  H      -5.832533     -5.597809      5.493426
  H      -6.424947     -7.165152      7.239217
  H      -6.886292     -7.861426      5.677234
  H      -9.277278     -7.229304      6.088248
  H      -8.805100     -6.454853      7.628435
  H      -6.656444     -3.041103      5.231669
  H      -8.355752     -2.912213      4.759253
  H      -7.096027     -0.835317      4.146783
  H      -5.994518     -1.796803      3.147461
  H      -7.688262     -0.777163      1.684879
  H      -8.999632     -1.428752      2.681775
  H      -6.984648     -3.058547      1.041235
  H      -8.712380     -2.872286      0.695249
  H      -8.376486     -5.051851      1.823761
  H      -9.260139     -3.971673      2.889740
  H      -4.438330     -4.604932      7.186383
  H      -4.212948     -6.340382      7.451008
  H      -2.710636     -5.872114      9.401867
  H      -2.860468     -4.135032      9.112939
  H      -5.204542     -6.019536      9.750679
  H      -5.327897     -4.275762      9.485614
  H      -3.835590     -3.869205     11.477862
  H      -5.362631     -4.710041     11.885233
  H      -1.921705     -7.418173      6.805280
  H      -1.245068     -6.291151      7.954283
  H      -0.488960     -6.249263      4.992484
  H       0.439667     -7.131431      6.205931
  H       1.387461     -5.165240      7.063435
  H       0.918488     -4.486826      5.507229
  H       0.007078     -2.952109      7.106663
  H      -0.485826     -4.230998      8.208359
  H      -2.424860     -3.219916      7.079371
  H      -1.745092     -3.597212      5.485340
  N      -4.418564     -2.857106      5.281505
  H      -5.014418     -2.048853      5.103370
  H      -3.693475     -2.552485      5.929043
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860227751943
  N      -2.620716     -3.583816      2.572047
  C      -1.925144     -4.574562      1.736118
  C      -2.218706     -5.990301      2.205832
  N      -3.635333     -6.077736      2.591378
  C      -4.553862     -5.943340      1.454843
  C      -5.930610     -5.547834      1.951338
  N      -5.866742     -4.557575      3.037536
  Mo     -4.009189     -4.281868      3.863190
  N      -3.144795     -5.588109      5.167062
  C      -3.238869     -7.004683      4.816382
  C      -3.956683     -7.199823      3.486584
  H      -3.786400     -7.592362      5.580840
  H      -2.236885     -7.469246      4.747271
  H      -5.044191     -7.186450      3.635703
  H      -3.683873     -8.172666      3.034150
  H      -6.476163     -5.153766      1.076318
  H      -6.489209     -6.451791      2.263579
  H      -4.156215     -5.149006      0.810244
  H      -4.604704     -6.875179      0.859470
  H      -0.828676     -4.446162      1.768574
  H      -2.204635     -4.465408      0.670419
  H      -1.624785     -6.210789      3.100819
  H      -1.962339     -6.730251      1.424312
  C      -2.474362     -2.199242      2.024735
  C      -1.004467     -1.917167      1.626125
  C       0.034344     -2.120446      2.727487
  C       1.448831     -1.808673      2.238614
  C       2.547448     -2.221164      3.199299
  Cl      2.712244     -4.028759      3.292689
  C      -2.928138     -1.159084      3.061511
  C      -2.996732      0.272553      2.522936
  C      -3.916028      0.361443      1.302444
  C      -3.488110     -0.633407      0.221974
  C      -3.396470     -2.055834      0.782964
  C      -7.247222     -4.290625      3.561648
  C      -7.722976     -5.467137      4.457124
  C      -6.910672     -5.687208      5.731249
  C      -7.138732     -7.047614      6.399498
  C      -8.559662     -7.209419      6.904987
  Cl     -8.784292     -8.786979      7.770698
  C      -7.322243     -2.980419      4.364256
  C      -7.025110     -1.740467      3.517782
  C      -7.972031     -1.628090      2.321488
  C      -7.975433     -2.926709      1.511017
  C      -8.278117     -4.125659      2.410566
  C      -2.548488     -5.335322      6.520075
  C      -3.712822     -5.368829      7.537800
  C      -3.381137     -5.116112      9.007703
  C      -4.646452     -5.092080      9.865192
  C      -4.409405     -4.815704     11.336636
  Cl     -3.463700     -6.142050     12.141871
  C      -1.488394     -6.403631      6.884051
  C      -0.215342     -6.243836      6.052285
  C       0.512222     -4.927688      6.410100
  C      -0.425550     -3.954551      7.136879
  C      -1.829590     -3.946996      6.527840
  H      -0.733211     -2.539530      0.757239
  H      -0.938697     -0.879880      1.264492
  H      -0.003656     -3.156138      3.098058
  H      -0.192509     -1.479347      3.594724
  H       1.632449     -2.288477      1.263001
  H       1.554586     -0.721290      2.073510
  H       2.348116     -1.886298      4.225518
  H       3.531233     -1.856669      2.882466
  H      -3.928686     -1.445835      3.408605
  H      -2.286649     -1.217545      3.952953
  H      -1.991952      0.643618      2.257212
  H      -3.364367      0.935552      3.322448
  H      -3.929688      1.386893      0.900412
  H      -4.949092      0.128181      1.616595
  H      -2.514385     -0.326598     -0.196279
  H      -4.201863     -0.616613     -0.617490
  H      -3.067903     -2.747820     -0.008747
  H      -4.402150     -2.384415      1.099384
  H      -8.781172     -5.282507      4.707398
  H      -7.716368     -6.394668      3.857490
  H      -7.117739     -4.885794      6.459128
  H      -5.837152     -5.604794      5.496531
  H      -6.445710     -7.158686      7.248003
  H      -6.909705     -7.859278      5.689192
  H      -9.296657     -7.208085      6.093592
  H      -8.820778     -6.426421      7.628691
  H      -6.653302     -3.040000      5.229987
  H      -8.351303     -2.908499      4.757565
  H      -7.087668     -0.834719      4.143099
  H      -5.990914     -1.798582      3.141694
  H      -7.687361     -0.775820      1.683649
  H      -8.996252     -1.426753      2.683704
  H      -6.986777     -3.057733      1.038207
  H      -8.714659     -2.869892      0.696209
  H      -8.377986     -5.049762      1.823132
  H      -9.259540     -3.969411      2.889913
  H      -4.441016     -4.616209      7.195638
  H      -4.208308     -6.351857      7.451369
  H      -2.703438     -5.889749      9.399523
  H      -2.855677     -4.151815      9.119753
  H      -5.196233     -6.041410      9.754685
  H      -5.321624     -4.296510      9.500174
  H      -3.823673     -3.900238     11.490203
  H      -5.348684     -4.744414     11.897138
  H      -1.908465     -7.414390      6.798306
  H      -1.237129     -6.285882      7.948576
  H      -0.489244     -6.233290      4.985108
  H       0.450307     -7.107982      6.195123
  H       1.387554     -5.134077      7.045620
  H       0.900454     -4.457502      5.494488
  H      -0.010861     -2.934466      7.104478
  H      -0.489193     -4.219981      8.204561
  H      -2.442599     -3.220679      7.082773
  H      -1.761527     -3.589514      5.487591
  N      -4.420129     -2.853756      5.275846
  H      -5.018070     -2.049073      5.088056
  H      -3.682346     -2.529930      5.899822
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860249077075
  N      -2.622167     -3.583545      2.573235
  C      -1.926894     -4.573585      1.736215
  C      -2.219622     -5.989899      2.204345
  N      -3.635977     -6.080290      2.590188
  C      -4.555290     -5.947191      1.454172
  C      -5.932156     -5.552720      1.950880
  N      -5.868771     -4.560477      3.035392
  Mo     -4.011112     -4.285571      3.861680
  N      -3.147426     -5.590061      5.163749
  C      -3.238406     -7.007159      4.815066
  C      -3.954317     -7.203878      3.484412
  H      -3.785413     -7.594183      5.580260
  H      -2.235478     -7.469622      4.747188
  H      -5.042110     -7.194411      3.631817
  H      -3.677350     -8.175216      3.031283
  H      -6.479345     -5.160911      1.076038
  H      -6.488892     -6.456977      2.265698
  H      -4.157991     -5.153289      0.808832
  H      -4.605456     -6.879633      0.859631
  H      -0.830534     -4.444708      1.768310
  H      -2.206884     -4.463598      0.670691
  H      -1.625683     -6.211272      3.099170
  H      -1.962655     -6.728774      1.422001
  C      -2.473070     -2.197832      2.028684
  C      -1.001322     -1.916944      1.634677
  C       0.035109     -2.127472      2.737061
  C       1.451242     -1.817564      2.251664
  C       2.547456     -2.243941      3.208986
  Cl      2.705717     -4.053004      3.282980
  C      -2.928404     -1.159273      3.065746
  C      -2.993194      0.273582      2.530477
  C      -3.909578      0.365772      1.308141
  C      -3.478917     -0.626691      0.226731
  C      -3.390611     -2.050575      0.784352
  C      -7.249155     -4.294866      3.561344
  C      -7.723901     -5.473366      4.454232
  C      -6.912543     -5.696479      5.728233
  C      -7.145979     -7.056650      6.395156
  C      -8.567027     -7.213355      6.901677
  Cl     -8.796335     -8.790491      7.766678
  C      -7.322997     -2.985903      4.366302
  C      -7.026470     -1.744799      3.521715
  C      -7.976852     -1.629392      2.328719
  C      -7.981916     -2.925858      1.515094
  C      -8.281902     -4.127365      2.412144
  C      -2.549118     -5.332752      6.515198
  C      -3.712045     -5.366756      7.534602
  C      -3.377387     -5.108504      9.002965
  C      -4.639888     -5.081589      9.864213
  C      -4.397093     -4.803136     11.334288
  Cl     -3.449945     -6.129572     12.137767
  C      -1.484964     -6.396209      6.881037
  C      -0.212820     -6.233533      6.048498
  C       0.508346     -4.911965      6.399903
  C      -0.432072     -3.941627      7.126626
  C      -1.835665     -3.941801      6.516997
  H      -0.729459     -2.535683      0.763533
  H      -0.932250     -0.878358      1.277475
  H      -0.006553     -3.164627      3.103320
  H      -0.191611     -1.489899      3.606820
  H       1.632909     -2.289391      1.271880
  H       1.562088     -0.729374      2.095986
  H       2.348585     -1.919856      4.238699
  H       3.532856     -1.879582      2.897165
  H      -3.930125     -1.445230      3.409561
  H      -2.290535     -1.220757      3.959676
  H      -1.987302      0.643400      2.267320
  H      -3.360883      0.935819      3.330482
  H      -3.922360      1.392116      0.908488
  H      -4.943470      0.131711      1.619128
  H      -2.503407     -0.319702     -0.187068
  H      -4.189339     -0.607232     -0.615416
  H      -3.059082     -2.740218     -0.008120
  H      -4.397701     -2.379648      1.095282
  H      -8.782425     -5.290290      4.704373
  H      -7.716653     -6.399606      3.852716
  H      -7.116300     -4.894618      6.456429
  H      -5.838582     -5.617762      5.494131
  H      -6.452695     -7.171959      7.242867
  H      -6.920791     -7.868308      5.683612
  H      -9.304955     -7.209255      6.091224
  H      -8.824828     -6.429898      7.626021
  H      -6.655607     -3.046918      5.232956
  H      -8.352104     -2.914088      4.759941
  H      -7.085531     -0.840027      4.148721
  H      -5.993474     -1.803697      3.142449
  H      -7.695064     -0.775025      1.692429
  H      -8.999973     -1.429733      2.694863
  H      -6.994774     -3.055512      1.039046
  H      -8.723383     -2.867152      0.702467
  H      -8.382336     -5.049953      1.822493
  H      -9.262675     -3.973315      2.893443
  H      -4.442883     -4.617231      7.191434
  H      -4.205579     -6.351176      7.452662
  H      -2.698954     -5.881177      9.395278
  H      -2.850929     -4.144362      9.110454
  H      -5.190931     -6.030582      9.757308
  H      -5.315615     -4.286138      9.500119
  H      -3.809566     -3.888362     11.484743
  H      -5.334095     -4.729850     11.898256
  H      -1.901148     -7.408839      6.798703
  H      -1.233969     -6.274607      7.945100
  H      -0.487301     -6.229031      4.981426
  H       0.457328     -7.093541      6.194507
  H       1.387656     -5.111170      7.032096
  H       0.889633     -4.442115      5.481160
  H      -0.021717     -2.919907      7.091477
  H      -0.493404     -4.205053      8.194869
  H      -2.453806     -3.214279      7.063987
  H      -1.765601     -3.590514      5.474827
  N      -4.424298     -2.852719      5.269603
  H      -5.032889     -2.054984      5.083549
  H      -3.683595     -2.519834      5.886563
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860260081477
  N      -2.624514     -3.580997      2.570438
  C      -1.931176     -4.569817      1.730311
  C      -2.221335     -5.986828      2.197504
  N      -3.636701     -6.080416      2.585652
  C      -4.558085     -5.947693      1.451344
  C      -5.934673     -5.555323      1.950311
  N      -5.870936     -4.563277      3.034896
  Mo     -4.011970     -4.286763      3.858642
  N      -3.147499     -5.590314      5.157957
  C      -3.235522     -7.007729      4.809859
  C      -3.951196     -7.205573      3.479163
  H      -3.781173     -7.595017      5.575719
  H      -2.231670     -7.468160      4.741874
  H      -5.039030     -7.199697      3.626877
  H      -3.671328     -8.175703      3.025161
  H      -6.484280     -5.164222      1.076699
  H      -6.489049     -6.460747      2.266114
  H      -4.162572     -5.153110      0.805606
  H      -4.608086     -6.879882      0.856285
  H      -0.834860     -4.440461      1.759460
  H      -2.214221     -4.459071      0.665571
  H      -1.625374     -6.208523      3.090997
  H      -1.964367     -6.724366      1.413814
  C      -2.471890     -2.193901      2.030052
  C      -0.998131     -1.914012      1.641834
  C       0.034563     -2.132103      2.746422
  C       1.452972     -1.822093      2.267509
  C       2.545284     -2.266011      3.221405
  Cl      2.696712     -4.076608      3.269448
  C      -2.929070     -1.157527      3.068121
  C      -2.990314      0.277007      2.537244
  C      -3.903191      0.373359      1.312594
  C      -3.469651     -0.616115      0.229617
  C      -3.385018     -2.041864      0.783072
  C      -7.250825     -4.300165      3.563594
  C      -7.720604     -5.478245      4.459623
  C      -6.906735     -5.697846      5.732615
  C      -7.141961     -7.055092      6.405013
  C      -8.561937     -7.206894      6.915968
  Cl     -8.791776     -8.780440      7.787348
  C      -7.325710     -2.989648      4.365754
  C      -7.031791     -1.750183      3.517703
  C      -7.985055     -1.638568      2.326638
  C      -7.990400     -2.936899      1.515928
  C      -8.286453     -4.136845      2.416494
  C      -2.549319     -5.331494      6.509479
  C      -3.713281     -5.365320      7.527755
  C      -3.379101     -5.106599      8.996262
  C      -4.641456     -5.075016      9.857390
  C      -4.396728     -4.799073     11.327713
  Cl     -3.454717     -6.130422     12.129325
  C      -1.484864     -6.393886      6.876804
  C      -0.211188     -6.230468      6.046678
  C       0.506589     -4.906316      6.396175
  C      -0.435150     -3.938430      7.124264
  C      -1.837327     -3.940002      6.511618
  H      -0.724857     -2.529022      0.768420
  H      -0.925422     -0.873921      1.289770
  H      -0.010053     -3.171230      3.106608
  H      -0.194130     -1.499480      3.619354
  H       1.634342     -2.282399      1.282180
  H       1.568970     -0.732578      2.125438
  H       2.345131     -1.956432      4.255368
  H       3.532848     -1.900834      2.917391
  H      -3.932240     -1.443266      3.408021
  H      -2.294533     -1.222599      3.964332
  H      -1.983201      0.646283      2.277817
  H      -3.359183      0.937590      3.338071
  H      -3.914664      1.400947      0.915972
  H      -4.938210      0.138575      1.619841
  H      -2.492200     -0.308989     -0.179520
  H      -4.176764     -0.593227     -0.615259
  H      -3.051173     -2.729067     -0.010598
  H      -4.393698     -2.370877      1.088841
  H      -8.779389     -5.298299      4.711257
  H      -7.711672     -6.405595      3.859762
  H      -7.106528     -4.892534      6.458129
  H      -5.833188     -5.622468      5.495735
  H      -6.446639     -7.169544      7.251247
  H      -6.920568     -7.869678      5.695541
  H      -9.302228     -7.204549      6.107648
  H      -8.816333     -6.420296      7.638150
  H      -6.659117     -3.047554      5.233141
  H      -8.354826     -2.918223      4.759834
  H      -7.090010     -0.843838      4.142599
  H      -5.999394     -1.809173      3.136257
  H      -7.705984     -0.785096      1.687884
  H      -9.007574     -1.439336      2.694805
  H      -7.004445     -3.066503      1.037249
  H      -8.734228     -2.881048      0.705186
  H      -8.386695     -5.060976      1.829127
  H      -9.266421     -3.983542      2.899703
  H      -4.443186     -4.615228      7.183800
  H      -4.207716     -6.349385      7.445848
  H      -2.703536     -5.881482      9.389339
  H      -2.849206     -4.144289      9.103183
  H      -5.196475     -6.021627      9.749937
  H      -5.314055     -4.276500      9.494152
  H      -3.805214     -3.887013     11.479128
  H      -5.333117     -4.722512     11.892324
  H      -1.900030     -7.406967      6.794393
  H      -1.235836     -6.271725      7.941298
  H      -0.482994     -6.229465      4.978864
  H       0.460434     -7.088656      6.196521
  H       1.388570     -5.102211      7.025689
  H       0.883382     -4.435457      5.476041
  H      -0.025874     -2.916162      7.091019
  H      -0.497208     -4.203730      8.192034
  H      -2.458812     -3.212139      7.054042
  H      -1.763389     -3.590538      5.468931
  N      -4.426680     -2.849101      5.262583
  H      -5.038204     -2.055246      5.069637
  H      -3.674119     -2.496354      5.853874
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.829789234335
  N      -2.628624     -3.579020      2.568737
  C      -1.936676     -4.566942      1.726494
  C      -2.224298     -5.984218      2.194148
  N      -3.638811     -6.079755      2.584578
  C      -4.561629     -5.949160      1.451158
  C      -5.938272     -5.558643      1.951284
  N      -5.874924     -4.565770      3.034958
  Mo     -4.015015     -4.286574      3.857402
  N      -3.148941     -5.588354      5.155995
  C      -3.233041     -7.006155      4.808275
  C      -3.949457     -7.205925      3.478143
  H      -3.776464     -7.594551      5.574774
  H      -2.228066     -7.464047      4.739422
  H      -5.037171     -7.203567      3.627101
  H      -3.667097     -8.175125      3.023760
  H      -6.489692     -5.169295      1.078048
  H      -6.490353     -6.465054      2.268456
  H      -4.168079     -5.154512      0.804242
  H      -4.610750     -6.881774      0.856689
  H      -0.840400     -4.437026      1.753096
  H      -2.222305     -4.456395      0.662351
  H      -1.626232     -6.205356      3.086404
  H      -1.967551     -6.721288      1.409901
  C      -2.471128     -2.190931      2.032747
  C      -0.996063     -1.915001      1.646670
  C       0.035097     -2.143260      2.750727
  C       1.455166     -1.836708      2.274382
  C       2.544922     -2.294806      3.224523
  Cl      2.688068     -4.106544      3.254533
  C      -2.925459     -1.156168      3.073578
  C      -2.981618      0.280255      2.547497
  C      -3.893608      0.383212      1.322708
  C      -3.462325     -0.603937      0.236693
  C      -3.382648     -2.031914      0.785325
  C      -7.254960     -4.303540      3.563277
  C      -7.723253     -5.481085      4.460700
  C      -6.907167     -5.700588      5.732401
  C      -7.138965     -7.059360      6.402874
  C      -8.557958     -7.214816      6.915433
  Cl     -8.784150     -8.791600      7.782107
  C      -7.332236     -2.992143      4.363599
  C      -7.038404     -1.753692      3.513816
  C      -7.990858     -1.644676      2.321773
  C      -7.995059     -2.944467      1.513226
  C      -8.290537     -4.143123      2.415850
  C      -2.549483     -5.326977      6.506584
  C      -3.712050     -5.363243      7.526511
  C      -3.377553     -5.098124      8.993862
  C      -4.638593     -5.070129      9.856927
  C      -4.391920     -4.789800     11.326225
  Cl     -3.442990     -6.115600     12.129043
  C      -1.482231     -6.386738      6.873167
  C      -0.208794     -6.220010      6.043278
  C       0.505118     -4.893614      6.392569
  C      -0.439276     -3.928706      7.121247
  C      -1.840802     -3.934049      6.507279
  H      -0.725054     -2.526803      0.770218
  H      -0.918611     -0.873447      1.299972
  H      -0.014148     -3.184178      3.105024
  H      -0.191667     -1.514682      3.627144
  H       1.634053     -2.289960      1.285318
  H       1.576821     -0.746712      2.141032
  H       2.345492     -1.994818      4.261477
  H       3.534338     -1.931120      2.924749
  H      -3.930019     -1.439805      3.411620
  H      -2.291794     -1.226538      3.970031
  H      -1.973125      0.646973      2.289718
  H      -3.348700      0.939676      3.350094
  H      -3.902235      1.412152      0.929443
  H      -4.929466      0.150220      1.628664
  H      -2.483555     -0.298654     -0.170710
  H      -4.168709     -0.575852     -0.608664
  H      -3.049972     -2.717168     -0.010524
  H      -4.392716     -2.358825      1.088677
  H      -8.781778     -5.301663      4.713946
  H      -7.715188     -6.408812      3.861268
  H      -7.107299     -4.896622      6.459375
  H      -5.834189     -5.622827      5.493848
  H      -6.442130     -7.174582      7.247778
  H      -6.917291     -7.872026      5.691246
  H      -9.299292     -7.211119      6.108046
  H      -8.812707     -6.430922      7.640429
  H      -6.667194     -3.047883      5.232294
  H      -8.362006     -2.921199      4.756067
  H      -7.097584     -0.846246      4.137057
  H      -6.005588     -1.812803      3.133266
  H      -7.711618     -0.792173      1.681768
  H      -9.013777     -1.445189      2.688715
  H      -7.008891     -3.074386      1.035010
  H      -8.738731     -2.890494      0.702196
  H      -8.389749     -5.068430      1.830084
  H      -9.270736     -3.990026      2.898644
  H      -4.445927     -4.617672      7.181276
  H      -4.201948     -6.349893      7.448204
  H      -2.697655     -5.868483      9.388551
  H      -2.852385     -4.132842      9.096876
  H      -5.189572     -6.019489      9.753032
  H      -5.315553     -4.275552      9.493171
  H      -3.803717     -3.875069     11.474420
  H      -5.327428     -4.715762     11.892667
  H      -1.894942     -7.400779      6.790746
  H      -1.233340     -6.264147      7.937697
  H      -0.479633     -6.220570      4.975188
  H       0.465192     -7.076197      6.194101
  H       1.388389     -5.086745      7.021158
  H       0.879391     -4.421412      5.472068
  H      -0.032571     -2.905375      7.089019
  H      -0.501116     -4.195184      8.188741
  H      -2.464317     -3.205973      7.046955
  H      -1.766719     -3.585857      5.463953
  N      -4.432538     -2.848941      5.261046
  H      -5.045886     -2.055983      5.070678
  H      -3.682024     -2.496716      5.855237
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860111260857
  N      -2.653837     -3.564242      2.555330
  C      -1.972567     -4.545639      1.697309
  C      -2.241971     -5.964902      2.168068
  N      -3.650149     -6.073110      2.575615
  C      -4.584015     -5.955909      1.449555
  C      -5.960379     -5.578422      1.959924
  N      -5.898446     -4.581113      3.038347
  Mo     -4.030614     -4.284179      3.849340
  N      -3.152235     -5.575288      5.140664
  C      -3.210138     -6.995132      4.793895
  C      -3.933836     -7.206746      3.468652
  H      -3.737424     -7.591802      5.564555
  H      -2.197989     -7.436100      4.717169
  H      -5.020082     -7.228164      3.628490
  H      -3.636008     -8.169278      3.010498
  H      -6.524882     -5.200322      1.090218
  H      -6.496310     -6.491956      2.285717
  H      -4.205236     -5.160146      0.794807
  H      -4.627892     -6.890637      0.858037
  H      -0.876732     -4.411970      1.704735
  H      -2.277453     -4.436703      0.637858
  H      -1.627997     -6.182273      3.050642
  H      -1.987684     -6.698476      1.379421
  C      -2.466059     -2.170760      2.048531
  C      -0.983815     -1.919724      1.674260
  C       0.036509     -2.215268      2.773127
  C       1.467364     -1.932672      2.313707
  C       2.537038     -2.484455      3.236782
  Cl      2.622248     -4.298572      3.148454
  C      -2.901119     -1.148231      3.109164
  C      -2.928938      0.300039      2.616290
  C      -3.838349      0.444498      1.393654
  C      -3.421588     -0.524393      0.285519
  C      -3.369608     -1.966603      0.800624
  C      -7.278836     -4.323731      3.564009
  C      -7.736771     -5.496433      4.472514
  C      -6.905672     -5.712181      5.736114
  C      -7.111069     -7.080673      6.394955
  C      -8.523396     -7.264281      6.916451
  Cl     -8.722083     -8.862783      7.751222
  C      -7.373401     -3.005734      4.350528
  C      -7.081728     -1.774127      3.487773
  C      -8.028417     -1.685402      2.288714
  C      -8.023432     -2.996041      1.496405
  C      -8.314091     -4.185114      2.414481
  C      -2.547303     -5.297862      6.486189
  C      -3.703735     -5.346830      7.513428
  C      -3.374413     -5.040735      8.974182
  C      -4.630841     -5.035946      9.843655
  C      -4.378955     -4.728020     11.307546
  Cl     -3.390501     -6.018139     12.121979
  C      -1.466735     -6.343840      6.851416
  C      -0.190603     -6.159493      6.028902
  C       0.500916     -4.821158      6.380986
  C      -0.461409     -3.872101      7.108080
  C      -1.855742     -3.898172      6.479227
  H      -0.728041     -2.509505      0.777711
  H      -0.875768     -0.869439      1.363860
  H      -0.043522     -3.266917      3.087417
  H      -0.178111     -1.614518      3.672337
  H       1.631151     -2.338574      1.301577
  H       1.626886     -0.842038      2.238090
  H       2.340428     -2.247733      4.290752
  H       3.539316     -2.133759      2.965399
  H      -3.913588     -1.420481      3.436990
  H      -2.270573     -1.252815      4.004613
  H      -1.913232      0.652948      2.367078
  H      -3.284587      0.949773      3.431820
  H      -3.832604      1.482309      1.023626
  H      -4.878166      0.219511      1.694006
  H      -2.436163     -0.228470     -0.113007
  H      -4.125279     -0.463061     -0.560554
  H      -3.044951     -2.637290     -0.010823
  H      -4.387255     -2.281514      1.090458
  H      -8.793715     -5.321095      4.736054
  H      -7.733471     -6.427871      3.877578
  H      -7.110326     -4.917149      6.472101
  H      -5.837027     -5.616039      5.486165
  H      -6.404733     -7.197948      7.231932
  H      -6.884641     -7.880402      5.669957
  H      -9.270591     -7.253603      6.114311
  H      -8.783239     -6.499294      7.659635
  H      -6.718074     -3.045160      5.227324
  H      -8.407314     -2.939026      4.732536
  H      -7.149590     -0.858897      4.098889
  H      -6.045726     -1.832121      3.113569
  H      -7.748100     -0.840202      1.639305
  H      -9.054433     -1.484626      2.646375
  H      -7.035526     -3.127553      1.021782
  H      -8.765922     -2.956554      0.683352
  H      -8.405472     -5.119142      1.840815
  H      -9.295881     -4.033626      2.894472
  H      -4.460125     -4.629712      7.157390
  H      -4.165084     -6.348754      7.456705
  H      -2.668943     -5.781298      9.382344
  H      -2.881130     -4.056904      9.054162
  H      -5.155083     -6.002361      9.759766
  H      -5.333653     -4.266990      9.474046
  H      -3.812731     -3.796810     11.437996
  H      -5.311208     -4.669998     11.881444
  H      -1.866326     -7.362600      6.766782
  H      -1.222603     -6.219847      7.917333
  H      -0.448867     -6.169441      4.957515
  H       0.495424     -7.006571      6.190814
  H       1.388148     -4.999411      7.008653
  H       0.865816     -4.341899      5.460053
  H      -0.068015     -2.843318      7.084021
  H      -0.527699     -4.145580      8.173564
  H      -2.491575     -3.166120      6.998007
  H      -1.776122     -3.558716      5.431699
  N      -4.465470     -2.850086      5.255575
  H      -5.092494     -2.063474      5.088473
  H      -3.730685     -2.506756      5.874091
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860279608624
  N      -2.636497     -3.575479      2.559382
  C      -1.950789     -4.561630      1.709650
  C      -2.230244     -5.979574      2.180176
  N      -3.641971     -6.079303      2.579414
  C      -4.570863     -5.954757      1.450250
  C      -5.946423     -5.568831      1.956557
  N      -5.882042     -4.572946      3.037003
  Mo     -4.017946     -4.286402      3.852590
  N      -3.146623     -5.584254      5.149448
  C      -3.221285     -7.002763      4.801428
  C      -3.942439     -7.207226      3.474441
  H      -3.757621     -7.595019      5.569789
  H      -2.213570     -7.453987      4.728275
  H      -5.029378     -7.212236      3.629405
  H      -3.656278     -8.174806      3.019190
  H      -6.503653     -5.184816      1.084708
  H      -6.492348     -6.477458      2.278569
  H      -4.184461     -5.160096      0.799073
  H      -4.619088     -6.888597      0.857713
  H      -0.854618     -4.430777      1.726001
  H      -2.246335     -4.452137      0.648050
  H      -1.624578     -6.198095      3.067960
  H      -1.975555     -6.715970      1.394526
  C      -2.468740     -2.184519      2.035103
  C      -0.991329     -1.913573      1.654994
  C       0.035371     -2.162241      2.758744
  C       1.459277     -1.859838      2.290817
  C       2.542045     -2.348822      3.233629
  Cl      2.668121     -4.162288      3.222768
  C      -2.919140     -1.156137      3.084335
  C      -2.966883      0.285345      2.571820
  C      -3.876399      0.403909      1.346562
  C      -3.447715     -0.574812      0.251876
  C      -3.376705     -2.008694      0.786794
  C      -7.261871     -4.310564      3.564560
  C      -7.727655     -5.485169      4.467106
  C      -6.907415     -5.701343      5.737078
  C      -7.130298     -7.061876      6.406721
  C      -8.547692     -7.226192      6.920990
  Cl     -8.765253     -8.808328      7.780835
  C      -7.344728     -2.996149      4.359244
  C      -7.053743     -1.760019      3.504148
  C      -8.005407     -1.659334      2.310476
  C      -8.006444     -2.963227      1.508070
  C      -8.298239     -4.158542      2.416783
  C      -2.545996     -5.318219      6.499149
  C      -3.707705     -5.355108      7.519935
  C      -3.376742     -5.078919      8.985927
  C      -4.638981     -5.056480      9.847343
  C      -4.395121     -4.768696     11.315952
  Cl     -3.439282     -6.085680     12.125418
  C      -1.477096     -6.375806      6.867373
  C      -0.201748     -6.208670      6.040624
  C       0.508442     -4.879837      6.389322
  C      -0.439694     -3.916595      7.115884
  C      -1.839328     -3.924861      6.497564
  H      -0.722774     -2.517186      0.771975
  H      -0.905749     -0.868386      1.321200
  H      -0.021986     -3.207348      3.098717
  H      -0.190248     -1.543863      3.642745
  H       1.635522     -2.295857      1.293498
  H       1.591632     -0.768716      2.178640
  H       2.341778     -2.070851      4.276643
  H       3.535759     -1.987642      2.945172
  H      -3.926490     -1.437925      3.416930
  H      -2.286983     -1.239038      3.980791
  H      -1.956040      0.649422      2.319330
  H      -3.332515      0.939244      3.379641
  H      -3.880385      1.436618      0.963001
  H      -4.913734      0.172133      1.648754
  H      -2.466408     -0.271079     -0.150786
  H      -4.152337     -0.534556     -0.594564
  H      -3.045885     -2.687552     -0.015187
  H      -4.389332     -2.332553      1.084759
  H      -8.785704     -5.306200      4.722861
  H      -7.720900     -6.414999      3.870442
  H      -7.109805     -4.898917      6.465314
  H      -5.835807     -5.617986      5.494912
  H      -6.431422     -7.174978      7.250339
  H      -6.905583     -7.872007      5.693052
  H      -9.289871     -7.222237      6.114289
  H      -8.805309     -6.446859      7.649901
  H      -6.681007     -3.045390      5.229401
  H      -8.375333     -2.927083      4.749563
  H      -7.116927     -0.849893      4.123140
  H      -6.020244     -1.817347      3.124994
  H      -7.726475     -0.809671      1.666473
  H      -9.029226     -1.459695      2.674864
  H      -7.020133     -3.092764      1.029989
  H      -8.750743     -2.915176      0.697227
  H      -8.394824     -5.087142      1.835660
  H      -9.278639     -4.006179      2.899422
  H      -4.445585     -4.615611      7.170188
  H      -4.191226     -6.345334      7.447104
  H      -2.690953     -5.841336      9.386347
  H      -2.860457     -4.108315      9.083462
  H      -5.183206     -6.010248      9.747354
  H      -5.321430     -4.268267      9.480013
  H      -3.812429     -3.849855     11.460718
  H      -5.331518     -4.698053     11.881443
  H      -1.888120     -7.390367      6.785117
  H      -1.229891     -6.252101      7.932372
  H      -0.467150     -6.213970      4.971173
  H       0.473215     -7.063464      6.197815
  H       1.392217     -5.069734      7.018276
  H       0.881348     -4.407804      5.468307
  H      -0.034284     -2.892673      7.085853
  H      -0.504265     -4.184409      8.182898
  H      -2.464156     -3.194681      7.032926
  H      -1.764148     -3.578641      5.453160
  N      -4.440649     -2.850640      5.258473
  H      -5.064808     -2.063699      5.080007
  H      -3.694363     -2.498673      5.858007
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860272688684
  N      -2.646152     -3.575407      2.558671
  C      -1.958850     -4.559669      1.708452
  C      -2.234856     -5.978097      2.178770
  N      -3.646258     -6.083870      2.577350
  C      -4.575527     -5.965182      1.448017
  C      -5.952454     -5.582357      1.952430
  N      -5.891927     -4.582571      3.029688
  Mo     -4.030326     -4.289450      3.846952
  N      -3.158048     -5.580907      5.147075
  C      -3.224790     -7.000262      4.802523
  C      -3.942426     -7.210930      3.474696
  H      -3.758794     -7.593229      5.572077
  H      -2.214304     -7.445360      4.731907
  H      -5.029644     -7.220413      3.626356
  H      -3.650439     -8.177913      3.021643
  H      -6.510661     -5.202741      1.079370
  H      -6.495713     -6.491201      2.277777
  H      -4.190603     -5.171360      0.795112
  H      -4.620505     -6.901053      0.858285
  H      -0.862956     -4.425997      1.725145
  H      -2.254570     -4.449497      0.646985
  H      -1.630292     -6.194323      3.067821
  H      -1.977134     -6.714204      1.393875
  C      -2.466855     -2.181376      2.044781
  C      -0.984277     -1.919263      1.676431
  C       0.036228     -2.189477      2.781354
  C       1.463462     -1.889056      2.322043
  C       2.541529     -2.405967      3.255203
  Cl      2.657768     -4.219150      3.201789
  C      -2.917017     -1.156122      3.096714
  C      -2.945779      0.288992      2.592922
  C      -3.843326      0.424525      1.360745
  C      -3.414964     -0.552111      0.264392
  C      -3.362876     -1.989752      0.791034
  C      -7.272336     -4.324112      3.559966
  C      -7.735593     -5.500594      4.461421
  C      -6.911902     -5.720508      5.727961
  C      -7.140456     -7.079478      6.399172
  C      -8.555885     -7.234222      6.921562
  Cl     -8.777578     -8.812548      7.786553
  C      -7.351981     -3.010770      4.356434
  C      -7.060431     -1.774908      3.502487
  C      -8.015797     -1.670269      2.312472
  C      -8.022090     -2.972510      1.507974
  C      -8.312168     -4.168808      2.415175
  C      -2.553118     -5.306363      6.493241
  C      -3.707774     -5.351936      7.521463
  C      -3.365076     -5.069796      8.983845
  C      -4.618812     -5.051108      9.857667
  C      -4.362451     -4.758677     11.322871
  Cl     -3.392279     -6.069177     12.125498
  C      -1.469417     -6.349865      6.857851
  C      -0.202944     -6.170971      6.019685
  C       0.492306     -4.829595      6.350744
  C      -0.458489     -3.877086      7.086587
  C      -1.863565     -3.904320      6.482352
  H      -0.715790     -2.514081      0.787646
  H      -0.888094     -0.871187      1.354942
  H      -0.028575     -3.238853      3.107947
  H      -0.188761     -1.581731      3.672625
  H       1.637611     -2.304862      1.315873
  H       1.605106     -0.797047      2.233133
  H       2.341483     -2.151416      4.304136
  H       3.537842     -2.044039      2.976974
  H      -3.928809     -1.429977      3.419860
  H      -2.294581     -1.250809      3.998820
  H      -1.929304      0.644272      2.350859
  H      -3.310905      0.941546      3.401999
  H      -3.833458      1.459402      0.983489
  H      -4.885496      0.201710      1.652213
  H      -2.427024     -0.255750     -0.127142
  H      -4.110925     -0.499865     -0.588419
  H      -3.031162     -2.666578     -0.012206
  H      -4.380882     -2.306294      1.078135
  H      -8.792607     -5.321187      4.720911
  H      -7.731627     -6.428726      3.862806
  H      -7.106134     -4.916268      6.456184
  H      -5.840510     -5.643739      5.482289
  H      -6.437860     -7.196465      7.238899
  H      -6.924506     -7.891684      5.685251
  H      -9.303124     -7.228104      6.119694
  H      -8.804608     -6.451714      7.650118
  H      -6.688715     -3.062493      5.226734
  H      -8.382285     -2.940333      4.747797
  H      -7.118749     -0.865538      4.122983
  H      -6.028436     -1.834753      3.120176
  H      -7.738448     -0.819700      1.669087
  H      -9.037773     -1.469721      2.681433
  H      -7.038209     -3.102975      1.025306
  H      -8.769626     -2.921746      0.700293
  H      -8.412183     -5.095913      1.832560
  H      -9.290986     -4.015992      2.900870
  H      -4.454426     -4.619346      7.175657
  H      -4.183981     -6.346215      7.454991
  H      -2.671524     -5.827418      9.379357
  H      -2.852136     -4.096731      9.074192
  H      -5.159540     -6.007374      9.764868
  H      -5.308355     -4.266897      9.495108
  H      -3.782775     -3.836871     11.460324
  H      -5.293621     -4.691165     11.897170
  H      -1.868782     -7.369866      6.783242
  H      -1.216021     -6.218891      7.920297
  H      -0.478461     -6.187790      4.953024
  H       0.485572     -7.016403      6.177012
  H       1.388630     -5.002638      6.966466
  H       0.842985     -4.356440      5.421333
  H      -0.066549     -2.848148      7.049456
  H      -0.507820     -4.142844      8.154883
  H      -2.494675     -3.181719      7.020438
  H      -1.799574     -3.560865      5.436817
  N      -4.460557     -2.847341      5.242858
  H      -5.079670     -2.060799      5.045372
  H      -3.704114     -2.475234      5.817150
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860307251364
  N      -2.644487     -3.575259      2.553552
  C      -1.961791     -4.559679      1.699486
  C      -2.234873     -5.978098      2.171872
  N      -3.644943     -6.083364      2.575732
  C      -4.577970     -5.965949      1.449247
  C      -5.953237     -5.582894      1.958103
  N      -5.889359     -4.581932      3.033945
  Mo     -4.024974     -4.288814      3.846502
  N      -3.149795     -5.580684      5.145300
  C      -3.216415     -6.999879      4.799620
  C      -3.938286     -7.210491      3.474200
  H      -3.747933     -7.594052      5.569930
  H      -2.205852     -7.444495      4.725932
  H      -5.024954     -7.220022      3.630147
  H      -3.648125     -8.177622      3.020428
  H      -6.514067     -5.204443      1.086166
  H      -6.495423     -6.491557      2.285986
  H      -4.195932     -5.172584      0.794105
  H      -4.624718     -6.902246      0.860431
  H      -0.865918     -4.426406      1.709855
  H      -2.263446     -4.450179      0.639558
  H      -1.626209     -6.193298      3.058392
  H      -1.979944     -6.714503      1.386359
  C      -2.467122     -2.181327      2.039693
  C      -0.985738     -1.915727      1.670022
  C       0.035549     -2.181418      2.775102
  C       1.462168     -1.878844      2.315210
  C       2.540975     -2.392510      3.249346
  Cl      2.659365     -4.205765      3.199359
  C      -2.918656     -1.157749      3.093075
  C      -2.953218      0.287603      2.590506
  C      -3.853068      0.420839      1.359683
  C      -3.422852     -0.553212      0.261625
  C      -3.365270     -1.991191      0.786903
  C      -7.268963     -4.320212      3.563410
  C      -7.733227     -5.493513      4.468483
  C      -6.909564     -5.709398      5.736023
  C      -7.134616     -7.067589      6.409783
  C      -8.550385     -7.225535      6.930398
  Cl     -8.769409     -8.803606      7.796920
  C      -7.349765     -3.004353      4.355815
  C      -7.058073     -1.770441      3.498322
  C      -8.012113     -1.670391      2.306629
  C      -8.017450     -2.975520      1.506444
  C      -8.307916     -4.169082      2.417492
  C      -2.548058     -5.308643      6.493329
  C      -3.707018     -5.351847      7.516703
  C      -3.371602     -5.074229      8.981481
  C      -4.630807     -5.055222      9.847472
  C      -4.383189     -4.766928     11.315107
  Cl     -3.421216     -6.081482     12.121057
  C      -1.470134     -6.357313      6.860249
  C      -0.199106     -6.182580      6.028234
  C       0.500936     -4.845437      6.366159
  C      -0.449750     -3.889375      7.097999
  C      -1.852517     -3.909413      6.487612
  H      -0.716152     -2.511501      0.782123
  H      -0.892460     -0.867796      1.347218
  H      -0.026815     -3.230276      3.103043
  H      -0.190919     -1.572589      3.665322
  H       1.637116     -2.296462      1.309898
  H       1.601516     -0.786687      2.224301
  H       2.340335     -2.136084      4.297767
  H       3.536817     -2.029775      2.970435
  H      -3.929641     -1.435293      3.416907
  H      -2.293944     -1.251385      3.993720
  H      -1.938395      0.647007      2.347641
  H      -3.320156      0.937924      3.400606
  H      -3.847447      1.456106      0.983311
  H      -4.894048      0.193764      1.652626
  H      -2.436527     -0.253250     -0.131340
  H      -4.120492     -0.502443     -0.589966
  H      -3.032815     -2.666388     -0.017358
  H      -4.381912     -2.310646      1.075494
  H      -8.790140     -5.312464      4.727241
  H      -7.729599     -6.423709      3.872733
  H      -7.106572     -4.904426      6.462796
  H      -5.838388     -5.630279      5.490300
  H      -6.432864     -7.180669      7.250894
  H      -6.915358     -7.880530      5.697681
  H      -9.296208     -7.222077      6.127138
  H      -8.802230     -6.442818      7.657676
  H      -6.686375     -3.053212      5.226160
  H      -8.380243     -2.933325      4.746290
  H      -7.118639     -0.859272      4.115996
  H      -6.025347     -1.830091      3.117551
  H      -7.733623     -0.822181      1.660575
  H      -9.034649     -1.468582      2.673364
  H      -7.033075     -3.107122      1.025081
  H      -8.764365     -2.927702      0.698015
  H      -8.407009     -5.098249      1.837851
  H      -9.287064     -4.014977      2.902131
  H      -4.449190     -4.615685      7.168849
  H      -4.186139     -6.344373      7.445580
  H      -2.681857     -5.834159      9.379446
  H      -2.857819     -4.102105      9.077110
  H      -5.172959     -6.010204      9.748853
  H      -5.316378     -4.268624      9.482516
  H      -3.802409     -3.846642     11.458213
  H      -5.317934     -4.698710     11.883527
  H      -1.873548     -7.375372      6.781449
  H      -1.220564     -6.229666      7.924088
  H      -0.468953     -6.195988      4.960088
  H       0.484146     -7.031113      6.187335
  H       1.392537     -5.024276      6.987114
  H       0.859806     -4.372757      5.439825
  H      -0.052916     -2.862184      7.064374
  H      -0.505721     -4.156440      8.165670
  H      -2.481496     -3.185162      7.026094
  H      -1.784307     -3.563276      5.443031
  N      -4.452826     -2.850010      5.247159
  H      -5.076637     -2.064745      5.059924
  H      -3.701370     -2.487167      5.833689
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860320734970
  N      -2.650012     -3.574121      2.548442
  C      -1.971256     -4.557097      1.689566
  C      -2.238073     -5.975902      2.164162
  N      -3.646338     -6.084757      2.573573
  C      -4.583628     -5.973315      1.449984
  C      -5.958136     -5.592702      1.962456
  N      -5.893552     -4.587702      3.034395
  Mo     -4.027653     -4.290008      3.843675
  N      -3.147243     -5.578349      5.142700
  C      -3.207988     -6.997792      4.797102
  C      -3.932977     -7.212032      3.474197
  H      -3.734400     -7.594632      5.568832
  H      -2.195500     -7.437613      4.720467
  H      -5.019110     -7.225341      3.633661
  H      -3.640833     -8.178541      3.020429
  H      -6.522635     -5.218982      1.090899
  H      -6.496682     -6.501697      2.295448
  H      -4.206390     -5.180941      0.790942
  H      -4.629583     -6.911512      0.864184
  H      -0.875684     -4.422046      1.692688
  H      -2.280059     -4.448366      0.631552
  H      -1.625087     -6.188210      3.048416
  H      -1.984109     -6.712317      1.378363
  C      -2.467203     -2.178448      2.041604
  C      -0.984485     -1.915510      1.675648
  C       0.034488     -2.191150      2.780367
  C       1.462626     -1.890212      2.323848
  C       2.538724     -2.416284      3.254208
  Cl      2.650193     -4.229471      3.187761
  C      -2.917168     -1.158994      3.099750
  C      -2.946235      0.289198      2.605301
  C      -3.843750      0.431978      1.373826
  C      -3.414709     -0.537230      0.271023
  C      -3.362412     -1.978423      0.788150
  C      -7.273096     -4.323674      3.562426
  C      -7.738075     -5.493399      4.471813
  C      -6.911241     -5.707836      5.737677
  C      -7.133655     -7.065522      6.413199
  C      -8.548249     -7.223945      6.936891
  Cl     -8.764985     -8.801981      7.804153
  C      -7.354879     -3.004877      4.349891
  C      -7.061961     -1.774127      3.488029
  C      -8.015075     -1.678449      2.295153
  C      -8.021093     -2.986805      1.500106
  C      -8.311926     -4.176819      2.415771
  C      -2.545465     -5.303917      6.490312
  C      -3.704180     -5.349329      7.513903
  C      -3.369946     -5.069473      8.978495
  C      -4.629650     -5.054125      9.843904
  C      -4.383739     -4.764029     11.311503
  Cl     -3.418127     -6.074995     12.118916
  C      -1.465080     -6.349966      6.857600
  C      -0.194535     -6.173759      6.025125
  C       0.502789     -4.834632      6.360769
  C      -0.449292     -3.880280      7.093007
  C      -1.852761     -3.903185      6.484083
  H      -0.715615     -2.506944      0.784625
  H      -0.887212     -0.865918      1.359485
  H      -0.031527     -3.241850      3.101514
  H      -0.191439     -1.587131      3.673972
  H       1.636367     -2.300353      1.315265
  H       1.606249     -0.797907      2.242063
  H       2.337994     -2.168625      4.304740
  H       3.536187     -2.054778      2.979516
  H      -3.929845     -1.435128      3.419777
  H      -2.294235     -1.260191      4.000816
  H      -1.929957      0.646972      2.366198
  H      -3.312771      0.935934      3.418465
  H      -3.834448      1.469301      1.003215
  H      -4.885851      0.206191      1.663882
  H      -2.426829     -0.238192     -0.118751
  H      -4.110811     -0.479434     -0.581404
  H      -3.030349     -2.649811     -0.019357
  H      -4.380554     -2.296283      1.073158
  H      -8.793760     -5.308612      4.732888
  H      -7.738611     -6.425224      3.878532
  H      -7.107070     -4.902353      6.464231
  H      -5.840823     -5.628282      5.488930
  H      -6.430067     -7.177289      7.253004
  H      -6.915402     -7.878935      5.701322
  H      -9.295668     -7.220745      6.135095
  H      -8.798803     -6.441207      7.664598
  H      -6.692467     -3.050703      5.221116
  H      -8.385892     -2.932348      4.738542
  H      -7.123290     -0.860638      4.102206
  H      -6.028816     -1.835284      3.108547
  H      -7.735349     -0.833148      1.645809
  H      -9.037712     -1.474367      2.660332
  H      -7.036909     -3.120636      1.019001
  H      -8.768205     -2.941769      0.691700
  H      -8.411257     -5.108178      1.839675
  H      -9.291034     -4.020606      2.899824
  H      -4.448337     -4.615566      7.165272
  H      -4.180350     -6.343326      7.443659
  H      -2.677543     -5.826508      9.377403
  H      -2.859928     -4.095296      9.073502
  H      -5.168676     -6.010942      9.745596
  H      -5.317540     -4.269955      9.478074
  H      -3.805908     -3.841802     11.454133
  H      -5.319022     -4.698297     11.879342
  H      -1.866294     -7.368900      6.779509
  H      -1.215405     -6.221100      7.921296
  H      -0.464102     -6.189787      4.956981
  H       0.490341     -7.020696      6.186031
  H       1.395773     -5.010730      6.980510
  H       0.858856     -4.362257      5.433275
  H      -0.054569     -2.852278      7.058937
  H      -0.503924     -4.147325      8.160767
  H      -2.481913     -3.180517      7.024557
  H      -1.787222     -3.555944      5.439664
  N      -4.459182     -2.854208      5.246183
  H      -5.082388     -2.068254      5.060350
  H      -3.710491     -2.494172      5.837738
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860334552887
  N      -2.668299     -3.569977      2.532662
  C      -2.002874     -4.547653      1.657429
  C      -2.247090     -5.967649      2.139281
  N      -3.649125     -6.090595      2.566662
  C      -4.600450     -6.000428      1.452803
  C      -5.972558     -5.628199      1.976753
  N      -5.906650     -4.608225      3.034352
  Mo     -4.036945     -4.295052      3.833727
  N      -3.138754     -5.569560      5.133946
  C      -3.178309     -6.989908      4.789837
  C      -3.912145     -7.217976      3.474905
  H      -3.687536     -7.594947      5.566617
  H      -2.158986     -7.412367      4.704822
  H      -4.996444     -7.244950      3.644660
  H      -3.611728     -8.182118      3.021591
  H      -6.549620     -5.271708      1.106422
  H      -6.498223     -6.537703      2.328387
  H      -4.239304     -5.211941      0.780447
  H      -4.642978     -6.945519      0.878040
  H      -0.908850     -4.405443      1.635534
  H      -2.336370     -4.441598      0.606439
  H      -1.620458     -6.169150      3.016517
  H      -1.995113     -6.704066      1.352932
  C      -2.467180     -2.168584      2.050320
  C      -0.979822     -1.915280      1.696551
  C       0.032207     -2.227162      2.798065
  C       1.465001     -1.932351      2.351364
  C       2.532784     -2.505993      3.263003
  Cl      2.618610     -4.317039      3.131318
  C      -2.911932     -1.163713      3.124601
  C      -2.920907      0.293791      2.658346
  C      -3.809727      0.469932      1.424821
  C      -3.385007     -0.483006      0.306272
  C      -3.351773     -1.934632      0.795372
  C      -7.286118     -4.337964      3.558592
  C      -7.753521     -5.496802      4.480928
  C      -6.915673     -5.709748      5.740038
  C      -7.137529     -7.062976      6.424338
  C      -8.547967     -7.212072      6.961846
  Cl     -8.764952     -8.785201      7.837955
  C      -7.369653     -3.010238      4.330773
  C      -7.070535     -1.790105      3.455687
  C      -8.021439     -1.706276      2.259999
  C      -8.032182     -3.024178      1.480605
  C      -8.324898     -4.202986      2.410180
  C      -2.538485     -5.285815      6.480422
  C      -3.696536     -5.342393      7.504177
  C      -3.365495     -5.057877      8.968557
  C      -4.626420     -5.053442      9.832525
  C      -4.385464     -4.760084     11.300249
  Cl     -3.409525     -6.061773     12.110060
  C      -1.446200     -6.319065      6.848248
  C      -0.178728     -6.132887      6.012872
  C       0.503832     -4.783341      6.337478
  C      -0.454376     -3.839202      7.074260
  C      -1.860965     -3.877194      6.472924
  H      -0.714089     -2.490169      0.793849
  H      -0.868700     -0.860134      1.404497
  H      -0.046586     -3.284143      3.094798
  H      -0.190318     -1.640952      3.704128
  H       1.632066     -2.312200      1.329936
  H       1.624932     -0.840313      2.305382
  H       2.334245     -2.293187      4.321610
  H       3.535545     -2.148944      3.002157
  H      -3.930309     -1.434017      3.431463
  H      -2.296336     -1.291178      4.027460
  H      -1.899480      0.644987      2.432061
  H      -3.285444      0.928338      3.481966
  H      -3.786868      1.513865      1.073968
  H      -4.855817      0.249636      1.704757
  H      -2.391590     -0.187830     -0.072220
  H      -4.075138     -0.401024     -0.549047
  H      -3.020822     -2.593045     -0.022907
  H      -4.375137     -2.246725      1.067782
  H      -8.804439     -5.298375      4.750838
  H      -7.769749     -6.432831      3.894555
  H      -7.100670     -4.899781      6.464417
  H      -5.847545     -5.636592      5.479905
  H      -6.426933     -7.173415      7.258494
  H      -6.929553     -7.881028      5.714734
  H      -9.302718     -7.208074      6.166952
  H      -8.787518     -6.425002      7.688591
  H      -6.712089     -3.047963      5.205850
  H      -8.402724     -2.931517      4.712448
  H      -7.131871     -0.869481      4.059109
  H      -6.036394     -1.858011      3.079777
  H      -7.737758     -0.870124      1.600622
  H      -9.043699     -1.494117      2.621545
  H      -7.049415     -3.166128      0.998997
  H      -8.780759     -2.986455      0.673191
  H      -8.426389     -5.140603      1.844744
  H      -9.303494     -4.039367      2.892825
  H      -4.447899     -4.616649      7.154279
  H      -4.162178     -6.341443      7.435099
  H      -2.665784     -5.807348      9.368907
  H      -2.865525     -4.078404      9.063043
  H      -5.156930     -6.014992      9.733709
  H      -5.320425     -4.275448      9.465068
  H      -3.816042     -3.832615     11.442782
  H      -5.322233     -4.702033     11.866448
  H      -1.836099     -7.342592      6.772783
  H      -1.196291     -6.185221      7.911244
  H      -0.449086     -6.160126      4.945316
  H       0.515874     -6.971286      6.179748
  H       1.404877     -4.945148      6.949278
  H       0.843947     -4.310612      5.404279
  H      -0.071181     -2.806880      7.037901
  H      -0.500757     -4.106456      8.142377
  H      -2.494001     -3.163649      7.021033
  H      -1.805926     -3.525998      5.429343
  N      -4.481165     -2.864640      5.237688
  H      -5.107046     -2.080790      5.052378
  H      -3.737860     -2.505356      5.836205
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860343333103
  N      -2.662397     -3.569910      2.539269
  C      -1.992647     -4.548576      1.668595
  C      -2.241700     -5.968261      2.148754
  N      -3.645810     -6.088174      2.570255
  C      -4.593101     -5.992767      1.453443
  C      -5.966048     -5.619039      1.974288
  N      -5.901000     -4.601894      3.034833
  Mo     -4.033056     -4.293651      3.838624
  N      -3.137924     -5.572099      5.138518
  C      -3.183430     -6.991971      4.793020
  C      -3.915384     -7.215654      3.476291
  H      -3.696801     -7.595524      5.568236
  H      -2.165846     -7.418856      4.709554
  H      -5.000188     -7.238329      3.643348
  H      -3.617746     -8.180405      3.022396
  H      -6.539918     -5.258926      1.103363
  H      -6.494696     -6.528275      2.322022
  H      -4.227922     -5.202891      0.784766
  H      -4.635924     -6.936197      0.875982
  H      -0.898339     -4.406874      1.652582
  H      -2.320287     -4.442333      0.615890
  H      -1.619435     -6.171582      3.028649
  H      -1.988193     -6.704848      1.363081
  C      -2.469790     -2.170592      2.047398
  C      -0.984540     -1.912713      1.688676
  C       0.030086     -2.213626      2.790610
  C       1.461639     -1.919060      2.340214
  C       2.531336     -2.477857      3.258825
  Cl      2.621081     -4.290299      3.152439
  C      -2.917522     -1.160226      3.115281
  C      -2.935416      0.293614      2.637590
  C      -3.827879      0.455923      1.404816
  C      -3.401126     -0.503532      0.292626
  C      -3.358636     -1.951061      0.792928
  C      -7.280929     -4.331542      3.558124
  C      -7.750471     -5.492167      4.477111
  C      -6.914710     -5.707880      5.737019
  C      -7.140830     -7.060829      6.420523
  C      -8.552251     -7.206534      6.956384
  Cl     -8.773676     -8.778540      7.833228
  C      -7.363127     -3.005879      4.333937
  C      -7.062204     -1.783885      3.462475
  C      -8.012218     -1.695467      2.266502
  C      -8.023315     -3.010961      1.483251
  C      -8.318412     -4.192036      2.409033
  C      -2.538249     -5.292812      6.486132
  C      -3.697171     -5.348025      7.508997
  C      -3.365657     -5.068707      8.974277
  C      -4.626946     -5.061338      9.837713
  C      -4.385893     -4.771161     11.305993
  Cl     -3.414212     -6.077017     12.114090
  C      -1.448718     -6.329368      6.853147
  C      -0.180590     -6.145266      6.018312
  C       0.505947     -4.798624      6.346167
  C      -0.450318     -3.852423      7.082778
  C      -1.856983     -3.885946      6.481228
  H      -0.718067     -2.492468      0.789357
  H      -0.878805     -0.859081      1.389349
  H      -0.046060     -3.268480      3.095297
  H      -0.192449     -1.621131      3.692543
  H       1.630074     -2.310194      1.323288
  H       1.617882     -0.827090      2.281591
  H       2.332982     -2.250922      4.314504
  H       3.533094     -2.122150      2.992393
  H      -3.933545     -1.433546      3.426927
  H      -2.299026     -1.276761      4.017559
  H      -1.916354      0.648276      2.406173
  H      -3.301228      0.932625      3.457157
  H      -3.810748      1.497184      1.045879
  H      -4.872131      0.233014      1.688914
  H      -2.410417     -0.205852     -0.090905
  H      -4.094052     -0.432067     -0.561334
  H      -3.026285     -2.614253     -0.020993
  H      -4.379546     -2.266956      1.070391
  H      -8.801605     -5.293407      4.745846
  H      -7.766425     -6.426890      3.888776
  H      -7.098666     -4.897844      6.461521
  H      -5.845969     -5.637111      5.478496
  H      -6.431534     -7.173039      7.255492
  H      -6.933955     -7.879277      5.711097
  H      -9.306094     -7.201442      6.160664
  H      -8.790921     -6.418461      7.682314
  H      -6.705693     -3.046913      5.208984
  H      -8.396171     -2.926903      4.715588
  H      -7.122566     -0.864909      4.068456
  H      -6.028102     -1.852202      3.086942
  H      -7.727601     -0.857556      1.609818
  H      -9.034509     -1.483671      2.628122
  H      -7.040034     -3.152456      1.002578
  H      -8.770770     -2.970111      0.674970
  H      -8.420518     -5.127847      1.840833
  H      -9.297320     -4.028563      2.891073
  H      -4.445988     -4.618904      7.160700
  H      -4.166336     -6.345203      7.437006
  H      -2.669231     -5.822124      9.372831
  H      -2.861493     -4.091661      9.071631
  H      -5.160680     -6.020868      9.736928
  H      -5.318029     -4.280360      9.471127
  H      -3.813851     -3.845616     11.450389
  H      -5.322792     -4.711261     11.871755
  H      -1.841190     -7.351814      6.776346
  H      -1.198784     -6.197371      7.916330
  H      -0.451405     -6.168869      4.950791
  H       0.511541     -6.986093      6.182842
  H       1.405051     -4.964514      6.959707
  H       0.849896     -4.325464      5.414623
  H      -0.064427     -2.821114      7.047057
  H      -0.497866     -4.119951      8.150755
  H      -2.488209     -3.171835      7.030737
  H      -1.800870     -3.533589      5.438286
  N      -4.474138     -2.864061      5.243949
  H      -5.093147     -2.075614      5.054949
  H      -3.730103     -2.508358      5.843678
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860349336128
  N      -2.664125     -3.568737      2.538784
  C      -1.995268     -4.546388      1.666218
  C      -2.241252     -5.966251      2.146714
  N      -3.644769     -6.088932      2.569441
  C      -4.593373     -5.995590      1.453530
  C      -5.966230     -5.623755      1.975659
  N      -5.901430     -4.604274      3.034068
  Mo     -4.033607     -4.294931      3.837930
  N      -3.135920     -5.571660      5.137125
  C      -3.178392     -6.991716      4.791790
  C      -3.910957     -7.217010      3.475718
  H      -3.689610     -7.596113      5.567691
  H      -2.159864     -7.416195      4.707526
  H      -4.995588     -7.242201      3.643550
  H      -3.611495     -8.180997      3.021359
  H      -6.542238     -5.266385      1.105097
  H      -6.492396     -6.533325      2.326323
  H      -4.230101     -5.205515      0.783993
  H      -4.635224     -6.939534      0.876817
  H      -0.901252     -4.403299      1.647326
  H      -2.325663     -4.440443      0.614349
  H      -1.618019     -6.168199      3.026249
  H      -1.986979     -6.702546      1.361000
  C      -2.470715     -2.168564      2.049473
  C      -0.984856     -1.910347      1.692846
  C       0.028346     -2.218004      2.794335
  C       1.461193     -1.925445      2.346763
  C       2.528139     -2.495659      3.261598
  Cl      2.611162     -4.307511      3.140358
  C      -2.918899     -1.159913      3.118612
  C      -2.935545      0.294790      2.643538
  C      -3.826905      0.459709      1.410309
  C      -3.399774     -0.498173      0.296927
  C      -3.358384     -1.946609      0.794673
  C      -7.281543     -4.333355      3.556683
  C      -7.751701     -5.492909      4.476758
  C      -6.915081     -5.709861      5.735825
  C      -7.146188     -7.060573      6.422112
  C      -8.557313     -7.199278      6.960555
  Cl     -8.783667     -8.768508      7.841090
  C      -7.364056     -3.006616      4.330684
  C      -7.061865     -1.786172      3.457680
  C      -8.011696     -1.698815      2.261527
  C      -8.023275     -3.015265      1.479915
  C      -8.318680     -4.195134      2.407127
  C      -2.536581     -5.291377      6.484784
  C      -3.695171     -5.349450      7.507911
  C      -3.363370     -5.069728      8.973093
  C      -4.624092     -5.062000      9.837279
  C      -4.381883     -4.771696     11.305342
  Cl     -3.409273     -6.077331     12.112726
  C      -1.444150     -6.324938      6.851316
  C      -0.176642     -6.137734      6.016102
  C       0.505599     -4.788234      6.341675
  C      -0.452147     -3.845582      7.080608
  C      -1.859095     -3.882742      6.480085
  H      -0.718433     -2.486117      0.790932
  H      -0.877704     -0.855472      1.398459
  H      -0.050934     -3.273909      3.094332
  H      -0.193724     -1.629074      3.698736
  H       1.628533     -2.309546      1.326969
  H       1.621827     -0.833715      2.296367
  H       2.329864     -2.276845      4.319021
  H       3.531449     -2.141576      2.998870
  H      -3.935331     -1.433228      3.428842
  H      -2.301519     -1.278271      4.021452
  H      -1.916084      0.649156      2.413394
  H      -3.301359      0.932735      3.463918
  H      -3.808930      1.501543      1.053085
  H      -4.871516      0.237009      1.693172
  H      -2.408569     -0.200349     -0.085263
  H      -4.091850     -0.424953     -0.557569
  H      -3.025255     -2.608272     -0.020183
  H      -4.379691     -2.262970      1.070224
  H      -8.802202     -5.292206      4.746615
  H      -7.770240     -6.427853      3.888830
  H      -7.094131     -4.897549      6.458969
  H      -5.846408     -5.644134      5.475784
  H      -6.436046     -7.174455      7.256147
  H      -6.943973     -7.881186      5.713829
  H      -9.312527     -7.192903      6.166151
  H      -8.791645     -6.408712      7.685194
  H      -6.708408     -3.046545      5.207126
  H      -8.397668     -2.926620      4.710701
  H      -7.121337     -0.866194      4.062242
  H      -6.027795     -1.856066      3.082438
  H      -7.726979     -0.861750      1.603811
  H      -9.033888     -1.486250      2.622999
  H      -7.040206     -3.157708      0.999060
  H      -8.770913     -2.975114      0.671749
  H      -8.420914     -5.131639      1.840065
  H      -9.297682     -4.031095      2.888784
  H      -4.445601     -4.621824      7.159993
  H      -4.162607     -6.347475      7.436011
  H      -2.666900     -5.823275      9.371353
  H      -2.858733     -4.092886      9.070092
  H      -5.158090     -6.021438      9.737024
  H      -5.315310     -4.280987      9.471023
  H      -3.809900     -3.846061     11.449368
  H      -5.318330     -4.711945     11.871877
  H      -1.833719     -7.348536      6.774992
  H      -1.194315     -6.192015      7.914407
  H      -0.447462     -6.163946      4.948637
  H       0.518298     -6.976192      6.181907
  H       1.407335     -4.950292      6.952355
  H       0.844541     -4.313844      5.408883
  H      -0.069327     -2.813111      7.045200
  H      -0.497613     -4.114093      8.148438
  H      -2.492310     -3.170364      7.029494
  H      -1.803883     -3.530400      5.437095
  N      -4.476419     -2.864638      5.242218
  H      -5.098620     -2.078789      5.052664
  H      -3.731668     -2.505017      5.838804
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860355089479
  N      -2.670890     -3.564441      2.533845
  C      -2.006100     -4.538005      1.653610
  C      -2.239139     -5.958519      2.136765
  N      -3.639934     -6.091046      2.566115
  C      -4.594712     -6.007343      1.454617
  C      -5.966842     -5.642457      1.982713
  N      -5.902643     -4.613673      3.032472
  Mo     -4.034636     -4.298272      3.834660
  N      -3.125428     -5.568209      5.132618
  C      -3.156079     -6.988593      4.786890
  C      -3.892807     -7.220437      3.474624
  H      -3.657769     -7.597529      5.565266
  H      -2.133867     -7.403353      4.698098
  H      -4.976411     -7.254168      3.647383
  H      -3.587993     -8.182213      3.019051
  H      -6.550805     -5.296018      1.113344
  H      -6.483747     -6.552894      2.344742
  H      -4.240162     -5.217156      0.780559
  H      -4.633117     -6.953745      0.881709
  H      -0.913299     -4.389080      1.622521
  H      -2.348237     -4.433735      0.605320
  H      -1.610785     -6.154079      3.014108
  H      -1.982947     -6.694272      1.351160
  C      -2.474439     -2.161468      2.054032
  C      -0.987117     -1.904228      1.701397
  C       0.022676     -2.231587      2.800462
  C       1.459248     -1.949242      2.358305
  C       2.517714     -2.550957      3.262866
  Cl      2.576355     -4.361161      3.106799
  C      -2.921336     -1.159014      3.129421
  C      -2.934405      0.298949      2.664407
  C      -3.824042      0.474168      1.431370
  C      -3.398016     -0.477401      0.312224
  C      -3.360121     -1.929343      0.799887
  C      -7.283222     -4.338923      3.552205
  C      -7.756336     -5.492099      4.479066
  C      -6.915811     -5.709642      5.735337
  C      -7.159386     -7.052046      6.433481
  C      -8.569074     -7.170107      6.980455
  Cl     -8.808226     -8.729081      7.875691
  C      -7.366086     -3.007417      4.317975
  C      -7.058562     -1.793442      3.438201
  C      -8.006920     -1.711045      2.240580
  C      -8.021828     -3.032257      1.467044
  C      -8.319705     -4.205882      2.401316
  C      -2.529936     -5.285645      6.481580
  C      -3.689363     -5.355305      7.503015
  C      -3.360588     -5.077773      8.969325
  C      -4.622376     -5.073534      9.831861
  C      -4.382525     -4.784958     11.300618
  Cl     -3.407065     -6.089098     12.106984
  C      -1.428672     -6.309880      6.847199
  C      -0.162117     -6.112051      6.012657
  C       0.506580     -4.754435      6.333801
  C      -0.457030     -3.822951      7.078515
  C      -1.864765     -3.871037      6.480726
  H      -0.722607     -2.469813      0.792420
  H      -0.875134     -0.846275      1.420415
  H      -0.067838     -3.289691      3.088959
  H      -0.195497     -1.650515      3.710830
  H       1.621721     -2.317114      1.331765
  H       1.634657     -0.859098      2.327609
  H       2.321239     -2.350299      4.324264
  H       3.526016     -2.205518      3.007878
  H      -3.938667     -1.432055      3.436615
  H      -2.305347     -1.284701      4.032258
  H      -1.913995      0.652656      2.437542
  H      -3.299350      0.932204      3.488774
  H      -3.803128      1.518244      1.080943
  H      -4.869491      0.252331      1.711670
  H      -2.405790     -0.179216     -0.067128
  H      -4.088979     -0.397031     -0.542531
  H      -3.026568     -2.585445     -0.019222
  H      -4.382368     -2.246479      1.071221
  H      -8.804105     -5.282554      4.752899
  H      -7.784927     -6.429288      3.895128
  H      -7.080487     -4.889281      6.452710
  H      -5.847817     -5.658419      5.469402
  H      -6.446282     -7.167564      7.264807
  H      -6.970467     -7.880642      5.730828
  H      -9.328552     -7.162235      6.190147
  H      -8.790850     -6.370823      7.699478
  H      -6.715417     -3.043130      5.198269
  H      -8.401362     -2.923010      4.692553
  H      -7.115770     -0.869366      4.036712
  H      -6.024210     -1.869160      3.065002
  H      -7.719969     -0.878751      1.577821
  H      -9.028718     -1.493653      2.600314
  H      -7.039563     -3.179914      0.986089
  H      -8.769960     -2.995057      0.659162
  H      -8.424090     -5.145549      1.839978
  H      -9.298500     -4.037321      2.881859
  H      -4.444411     -4.631964      7.156195
  H      -4.150408     -6.356142      7.427868
  H      -2.663518     -5.831187      9.366810
  H      -2.857070     -4.100608      9.069154
  H      -5.154743     -6.033647      9.729446
  H      -5.314415     -4.293171      9.465765
  H      -3.813365     -3.857951     11.446942
  H      -5.319765     -4.728769     11.866214
  H      -1.808765     -7.337048      6.770350
  H      -1.180557     -6.175292      7.910477
  H      -0.431305     -6.145062      4.945012
  H       0.540925     -6.943464      6.182539
  H       1.414593     -4.905598      6.937882
  H       0.832661     -4.276093      5.398393
  H      -0.083844     -2.786871      7.044993
  H      -0.497266     -4.094782      8.145730
  H      -2.503270     -3.165996      7.033480
  H      -1.813896     -3.515481      5.438724
  N      -4.483775     -2.870459      5.239388
  H      -5.105099     -2.084959      5.045494
  H      -3.740363     -2.508770      5.836366
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860357946106
  N      -2.669330     -3.565455      2.534982
  C      -2.003109     -4.539365      1.656217
  C      -2.238176     -5.959831      2.138794
  N      -3.639527     -6.091115      2.566763
  C      -4.593245     -6.005297      1.454506
  C      -5.965500     -5.639752      1.981850
  N      -5.901046     -4.611931      3.032516
  Mo     -4.033403     -4.298477      3.835789
  N      -3.125187     -5.569980      5.133583
  C      -3.157940     -6.990254      4.787328
  C      -3.894333     -7.220613      3.474556
  H      -3.660838     -7.598679      5.565299
  H      -2.136370     -7.406626      4.698806
  H      -4.978063     -7.253119      3.646910
  H      -3.590513     -8.182587      3.018732
  H      -6.548775     -5.292155      1.112445
  H      -6.483265     -6.550178      2.342697
  H      -4.237442     -5.214480      0.781869
  H      -4.632039     -6.950896      0.880298
  H      -0.910095     -4.390997      1.627410
  H      -2.342958     -4.434816      0.607219
  H      -1.610905     -6.156328      3.016701
  H      -1.981831     -6.695608      1.353253
  C      -2.475547     -2.162793      2.052632
  C      -0.988803     -1.903078      1.698954
  C       0.021878     -2.223795      2.799088
  C       1.457835     -1.940490      2.355572
  C       2.517734     -2.534473      3.263567
  Cl      2.581026     -4.345385      3.117839
  C      -2.924017     -1.159089      3.126232
  C      -2.940080      0.297935      2.658206
  C      -3.830116      0.469126      1.424909
  C      -3.402474     -0.483890      0.307637
  C      -3.362022     -1.934749      0.798271
  C      -7.281591     -4.336910      3.552120
  C      -7.755544     -5.490642      4.477830
  C      -6.916413     -5.708932      5.734821
  C      -7.162691     -7.050671      6.433296
  C      -8.572904     -7.166251      6.979445
  Cl     -8.815026     -8.724581      7.875040
  C      -7.364045     -3.005984      4.318945
  C      -7.055920     -1.791399      3.440281
  C      -8.003514     -1.707809      2.242125
  C      -8.018203     -3.028462      1.467575
  C      -8.317356     -4.202571      2.400806
  C      -2.529418     -5.289183      6.482821
  C      -3.688952     -5.357366      7.504232
  C      -3.359654     -5.080562      8.970580
  C      -4.621233     -5.074180      9.833369
  C      -4.380531     -4.785758     11.302037
  Cl     -3.406813     -6.091246     12.108360
  C      -1.430124     -6.315710      6.848195
  C      -0.162840     -6.119827      6.014463
  C       0.508260     -4.763843      6.337237
  C      -0.454202     -3.830807      7.081642
  C      -1.861559     -3.875873      6.482706
  H      -0.722993     -2.471093      0.791873
  H      -0.879745     -0.845814      1.414218
  H      -0.066774     -3.280803      3.092158
  H      -0.197136     -1.639180      3.707011
  H       1.621478     -2.313469      1.331055
  H       1.630714     -0.850105      2.318949
  H       2.320733     -2.328293      4.323810
  H       3.525180     -2.187989      3.006612
  H      -3.940646     -1.433442      3.434511
  H      -2.307403     -1.281475      4.029079
  H      -1.920313      0.653024      2.430527
  H      -3.306077      0.932236      3.481304
  H      -3.810999      1.512559      1.072417
  H      -4.875211      0.246183      1.705662
  H      -2.410748     -0.184766     -0.072291
  H      -4.093661     -0.406397     -0.547211
  H      -3.027580     -2.591956     -0.019629
  H      -4.383624     -2.253180      1.070387
  H      -8.803652     -5.281479      4.750717
  H      -7.783393     -6.427515      3.893346
  H      -7.080306     -4.887992      6.451732
  H      -5.848084     -5.659355      5.469774
  H      -6.450247     -7.167118      7.265040
  H      -6.974830     -7.879846      5.731029
  H      -9.331862     -7.157528      6.188642
  H      -8.793963     -6.366393      7.698051
  H      -6.713378     -3.042452      5.199207
  H      -8.399312     -2.921574      4.693606
  H      -7.113038     -0.867736      4.039440
  H      -6.021392     -1.867184      3.067562
  H      -7.715930     -0.875060      1.580189
  H      -9.025514     -1.490421      2.601309
  H      -7.035492     -3.176213      0.987529
  H      -8.765518     -2.990418      0.658973
  H      -8.421772     -5.141865      1.838805
  H      -9.296377     -4.033906      2.880847
  H      -4.443069     -4.632905      7.157682
  H      -4.151530     -6.357496      7.428862
  H      -2.663954     -5.835343      9.367898
  H      -2.854278     -4.104357      9.070405
  H      -5.155119     -6.033494      9.731369
  H      -5.312206     -4.292825      9.467357
  H      -3.809965     -3.859573     11.448108
  H      -5.317531     -4.728151     11.867897
  H      -1.812170     -7.342103      6.770747
  H      -1.182082     -6.182085      7.911625
  H      -0.431334     -6.151454      4.946574
  H       0.538396     -6.952557      6.184045
  H       1.415380     -4.917275      6.942106
  H       0.836284     -4.285491      5.402600
  H      -0.078921     -2.795457      7.048912
  H      -0.495820     -4.103129      8.148684
  H      -2.499027     -3.169310      7.034736
  H      -1.809192     -3.520467      5.440702
  N      -4.480779     -2.870810      5.241132
  H      -5.101908     -2.084858      5.048273
  H      -3.738242     -2.511033      5.840344
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860359971391
  N      -2.669017     -3.565003      2.534259
  C      -2.001633     -4.538153      1.655570
  C      -2.235810     -5.958882      2.137980
  N      -3.637042     -6.091176      2.566021
  C      -4.591118     -6.005091      1.454140
  C      -5.963470     -5.640911      1.982230
  N      -5.899216     -4.612603      3.032410
  Mo     -4.031906     -4.298820      3.835836
  N      -3.121787     -5.570372      5.133214
  C      -3.153563     -6.990503      4.785867
  C      -3.890888     -7.220928      3.473644
  H      -3.655201     -7.599937      5.563815
  H      -2.131716     -7.406004      4.696297
  H      -4.974450     -7.253918      3.647186
  H      -3.587203     -8.182797      3.017511
  H      -6.547610     -5.294311      1.113013
  H      -6.480051     -6.551842      2.343596
  H      -4.236360     -5.213094      0.782362
  H      -4.629437     -6.950013      0.878807
  H      -0.908666     -4.389044      1.627294
  H      -2.340983     -4.433603      0.606411
  H      -1.608306     -6.154827      3.015839
  H      -1.978714     -6.694394      1.352434
  C      -2.476770     -2.162183      2.051754
  C      -0.990341     -1.901176      1.697468
  C       0.020610     -2.220643      2.797653
  C       1.456680     -1.939162      2.353377
  C       2.516248     -2.533813      3.261340
  Cl      2.577356     -4.344921      3.116745
  C      -2.925678     -1.158702      3.125464
  C      -2.943777      0.298239      2.657115
  C      -3.834289      0.468317      1.424034
  C      -3.405954     -0.484377      0.306770
  C      -3.364002     -1.935098      0.797687
  C      -7.279740     -4.336933      3.551459
  C      -7.754024     -5.489731      4.478145
  C      -6.915750     -5.706282      5.735896
  C      -7.167671     -7.043721      6.440523
  C      -8.578162     -7.150770      6.987738
  Cl     -8.826314     -8.703853      7.890847
  C      -7.362575     -3.005227      4.316967
  C      -7.054771     -1.791203      3.437291
  C      -8.001778     -1.709199      2.238534
  C      -8.015723     -3.030704      1.465336
  C      -8.315151     -4.203858      2.399716
  C      -2.527512     -5.290762      6.483274
  C      -3.687787     -5.361333      7.503570
  C      -3.360166     -5.087719      8.970847
  C      -4.623045     -5.081923      9.831719
  C      -4.384501     -4.796047     11.301261
  Cl     -3.412576     -6.103213     12.107034
  C      -1.427467     -6.316666      6.848256
  C      -0.159744     -6.119127      6.015661
  C       0.509567     -4.762402      6.339219
  C      -0.453817     -3.831277      7.084879
  C      -1.860991     -3.876814      6.485552
  H      -0.724335     -2.469479      0.790643
  H      -0.882503     -0.843944      1.412176
  H      -0.068975     -3.277156      3.092435
  H      -0.197630     -1.634303      3.704652
  H       1.619736     -2.312881      1.329032
  H       1.630945     -0.849016      2.316080
  H       2.319921     -2.326678      4.321527
  H       3.523998     -2.188760      3.003664
  H      -3.941795     -1.434089      3.434440
  H      -2.308137     -1.279882      4.027811
  H      -1.924465      0.654549      2.429283
  H      -3.310498      0.932156      3.480198
  H      -3.816181      1.511743      1.071421
  H      -4.879163      0.244514      1.705030
  H      -2.414572     -0.184447     -0.073384
  H      -4.097487     -0.407597     -0.547874
  H      -3.029469     -2.592181     -0.020283
  H      -4.385179     -2.254359      1.070299
  H      -8.802382     -5.280577      4.750097
  H      -7.781071     -6.427348      3.894778
  H      -7.075807     -4.881395      6.449138
  H      -5.847259     -5.662309      5.470355
  H      -6.455454     -7.159347      7.272594
  H      -6.983821     -7.877013      5.742082
  H      -9.337330     -7.142765      6.197132
  H      -8.795766     -6.346637      7.702615
  H      -6.711764     -3.040446      5.197156
  H      -8.397819     -2.920885      4.691666
  H      -7.112702     -0.867018      4.035556
  H      -6.019983     -1.866701      3.065162
  H      -7.713944     -0.877117      1.575862
  H      -9.024057     -1.491656      2.596809
  H      -7.032659     -3.178702      0.986106
  H      -8.762539     -2.993690      0.656236
  H      -8.419299     -5.143843      1.838789
  H      -9.294332     -4.034738      2.879262
  H      -4.441632     -4.636159      7.157852
  H      -4.150195     -6.361326      7.425515
  H      -2.665844     -5.844020      9.367711
  H      -2.854007     -4.112183      9.073220
  H      -5.157406     -6.040751      9.727410
  H      -5.312991     -4.299532      9.465979
  H      -3.813869     -3.870280     11.449716
  H      -5.322382     -4.739124     11.865733
  H      -1.808463     -7.343338      6.769681
  H      -1.180072     -6.183751      7.911941
  H      -0.426710     -6.151204      4.947410
  H       0.542149     -6.951057      6.186288
  H       1.417405     -4.914916      6.943237
  H       0.836092     -4.282755      5.404737
  H      -0.079352     -2.795582      7.053758
  H      -0.495447     -4.105268      8.151497
  H      -2.499120     -3.171603      7.038617
  H      -1.808886     -3.519988      5.443972
  N      -4.478943     -2.872054      5.242487
  H      -5.100910     -2.086704      5.049896
  H      -3.736559     -2.511871      5.841589
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860362101925
  N      -2.671315     -3.564533      2.532753
  C      -2.003806     -4.535797      1.652137
  C      -2.234463     -5.957114      2.134431
  N      -3.634833     -6.092418      2.564497
  C      -4.590485     -6.008181      1.453814
  C      -5.962801     -5.646950      1.983728
  N      -5.899041     -4.616001      3.031350
  Mo     -4.032010     -4.300975      3.835126
  N      -3.117669     -5.571282      5.131840
  C      -3.145612     -6.991243      4.783107
  C      -3.884596     -7.223041      3.472104
  H      -3.643725     -7.602929      5.561467
  H      -2.122622     -7.403513      4.691377
  H      -4.967761     -7.258900      3.647763
  H      -3.579382     -8.184026      3.015136
  H      -6.549464     -5.304016      1.114831
  H      -6.476070     -6.558580      2.348143
  H      -4.238460     -5.214942      0.782047
  H      -4.627422     -6.952886      0.878059
  H      -0.911152     -4.384973      1.622076
  H      -2.345054     -4.431084      0.603560
  H      -1.605201     -6.151783      3.011304
  H      -1.976858     -6.691989      1.348459
  C      -2.479202     -2.160639      2.053103
  C      -0.992564     -1.898264      1.700196
  C       0.017729     -2.218588      2.800682
  C       1.454388     -1.940406      2.356230
  C       2.512768     -2.539205      3.262857
  Cl      2.570346     -4.350130      3.113913
  C      -2.928954     -1.159254      3.128378
  C      -2.947165      0.298551      2.662665
  C      -3.836731      0.470721      1.429208
  C      -3.407283     -0.479771      0.310502
  C      -3.365371     -1.931444      0.798733
  C      -7.279839     -4.338423      3.548728
  C      -7.755816     -5.488386      4.478048
  C      -6.917146     -5.704225      5.735549
  C      -7.177678     -7.035642      6.448334
  C      -8.587391     -7.128598      7.000151
  Cl     -8.844881     -8.674824      7.912489
  C      -7.363064     -3.004664      4.310593
  C      -7.052806     -1.793223      3.428241
  C      -7.997936     -1.713618      2.227818
  C      -8.012517     -3.037350      1.458340
  C      -8.314275     -4.207477      2.395791
  C      -2.524223     -5.292190      6.482358
  C      -3.684370     -5.366824      7.502505
  C      -3.357465     -5.093611      8.970038
  C      -4.620444     -5.089512      9.830715
  C      -4.382397     -4.803760     11.300393
  Cl     -3.408862     -6.109917     12.105905
  C      -1.421858     -6.316104      6.846213
  C      -0.154156     -6.115460      6.014396
  C       0.511362     -4.756687      6.337554
  C      -0.453467     -3.829344      7.086006
  C      -1.860615     -3.876844      6.486824
  H      -0.725731     -2.465228      0.792802
  H      -0.885425     -0.840575      1.416347
  H      -0.074503     -3.274612      3.096530
  H      -0.199372     -1.630781      3.707004
  H       1.616209     -2.313132      1.331327
  H       1.631781     -0.850714      2.320265
  H       2.316851     -2.334241      4.323552
  H       3.521217     -2.195625      3.005943
  H      -3.945188     -1.435372      3.436225
  H      -2.311825     -1.281827      4.030814
  H      -1.927731      0.655542      2.436370
  H      -3.314756      0.930820      3.486641
  H      -3.818529      1.514840      1.078592
  H      -4.881844      0.246285      1.708858
  H      -2.415603     -0.179015     -0.068194
  H      -4.098128     -0.401459     -0.544569
  H      -3.029773     -2.586774     -0.020234
  H      -4.386696     -2.251679      1.069588
  H      -8.803555     -5.276432      4.750277
  H      -7.785245     -6.427211      3.896740
  H      -7.069362     -4.873984      6.444279
  H      -5.848839     -5.669374      5.467774
  H      -6.463999     -7.152212      7.279028
  H      -7.002746     -7.874403      5.754145
  H      -9.348700     -7.119210      6.211622
  H      -8.796974     -6.318998      7.711241
  H      -6.713895     -3.037714      5.192022
  H      -8.398915     -2.918765      4.683267
  H      -7.110632     -0.867330      4.023857
  H      -6.017461     -1.870814      3.057999
  H      -7.708185     -0.883762      1.563171
  H      -9.020501     -1.493873      2.583940
  H      -7.029050     -3.187866      0.980739
  H      -8.758337     -3.001755      0.648260
  H      -8.419109     -5.149029      1.837618
  H      -9.293647     -4.035885      2.874075
  H      -4.440171     -4.643372      7.157403
  H      -4.144396     -6.367900      7.423578
  H      -2.662590     -5.849550      9.366659
  H      -2.852186     -4.117676      9.072947
  H      -5.153692     -6.048962      9.726303
  H      -5.311364     -4.307873      9.465185
  H      -3.813020     -3.877272     11.449208
  H      -5.320412     -4.748348     11.864796
  H      -1.800507     -7.343557      6.766670
  H      -1.174873     -6.183662      7.910071
  H      -0.419557     -6.149365      4.945842
  H       0.549675     -6.945386      6.186663
  H       1.421370     -4.906513      6.938954
  H       0.833481     -4.275084      5.402558
  H      -0.081189     -2.792796      7.056973
  H      -0.494029     -4.105891      8.152017
  H      -2.499888     -3.173296      7.040692
  H      -1.809395     -3.518551      5.445705
  N      -4.480665     -2.876736      5.243594
  H      -5.099798     -2.089324      5.050466
  H      -3.741596     -2.520432      5.848892
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860363361149
  N      -2.671455     -3.564137      2.532037
  C      -2.003579     -4.535030      1.651318
  C      -2.233705     -5.956554      2.133325
  N      -3.633855     -6.092352      2.563848
  C      -4.589860     -6.008419      1.453452
  C      -5.962217     -5.647963      1.983773
  N      -5.898734     -4.616699      3.031052
  Mo     -4.031730     -4.301039      3.834590
  N      -3.116658     -5.571009      5.131242
  C      -3.143784     -6.990891      4.782327
  C      -3.882966     -7.223036      3.471513
  H      -3.641315     -7.603035      5.560715
  H      -2.120537     -7.402481      4.690342
  H      -4.966063     -7.259307      3.647400
  H      -3.577442     -8.183930      3.014565
  H      -6.549281     -5.305724      1.114873
  H      -6.474873     -6.559816      2.348528
  H      -4.238400     -5.214818      0.781801
  H      -4.626478     -6.952993      0.877463
  H      -0.910966     -4.383914      1.621582
  H      -2.344690     -4.430167      0.602726
  H      -1.603994     -6.151232      3.009863
  H      -1.976255     -6.691184      1.347087
  C      -2.479179     -2.160152      2.052943
  C      -0.992456     -1.897932      1.700655
  C       0.017476     -2.219214      2.801189
  C       1.454260     -1.941673      2.356725
  C       2.512432     -2.542199      3.262443
  Cl      2.568854     -4.352965      3.111126
  C      -2.929180     -1.159271      3.128549
  C      -2.947211      0.298742      2.663512
  C      -3.836649      0.471433      1.430036
  C      -3.406989     -0.478452      0.310872
  C      -3.364929     -1.930386      0.798375
  C      -7.279554     -4.339227      3.548495
  C      -7.755196     -5.488857      4.478370
  C      -6.916327     -5.703991      5.735852
  C      -7.179265     -7.033315      6.451613
  C      -8.588436     -7.121492      7.005648
  Cl     -8.848538     -8.665070      7.921729
  C      -7.362992     -3.005083      4.309670
  C      -7.053058     -1.794001      3.426739
  C      -7.998342     -1.715111      2.226412
  C      -8.012844     -3.039196      1.457572
  C      -8.314191     -4.208984      2.395600
  C      -2.523824     -5.291848      6.481931
  C      -3.684271     -5.367918      7.501639
  C      -3.358090     -5.095512      8.969483
  C      -4.621475     -5.093098      9.829591
  C      -4.384404     -4.808481     11.299638
  Cl     -3.410463     -6.114750     12.104470
  C      -1.420709     -6.315011      6.845584
  C      -0.152989     -6.113072      6.014062
  C       0.511143     -4.753524      6.337047
  C      -0.454254     -3.827566      7.086391
  C      -1.861376     -3.875922      6.487268
  H      -0.725443     -2.464454      0.793060
  H      -0.884957     -0.840104      1.417496
  H      -0.075357     -3.275228      3.096899
  H      -0.199278     -1.631359      3.707556
  H       1.615595     -2.313488      1.331424
  H       1.632429     -0.852078      2.321811
  H       2.316807     -2.338464      4.323421
  H       3.521034     -2.198862      3.005820
  H      -3.945535     -1.435447      3.435909
  H      -2.312317     -1.282438      4.031080
  H      -1.927772      0.655871      2.437570
  H      -3.315002      0.930533      3.487765
  H      -3.818562      1.515729      1.079978
  H      -4.881735      0.246648      1.709474
  H      -2.415331     -0.177369     -0.067597
  H      -4.097750     -0.399809     -0.544220
  H      -3.029011     -2.585280     -0.020785
  H      -4.386307     -2.250843      1.068815
  H      -8.802952     -5.276986      4.750543
  H      -7.784284     -6.427959      3.897507
  H      -7.066305     -4.871992      6.442971
  H      -5.848127     -5.671895      5.467341
  H      -6.464744     -7.149963      7.281571
  H      -7.007590     -7.874035      5.759005
  H      -9.350836     -7.111896      6.218185
  H      -8.794973     -6.309859      7.715296
  H      -6.713586     -3.037534      5.190933
  H      -8.398775     -2.919239      4.682498
  H      -7.111107     -0.867905      4.022000
  H      -6.017719     -1.871485      3.056484
  H      -7.708760     -0.885541      1.561346
  H      -9.020895     -1.495366      2.582544
  H      -7.029409     -3.189684      0.979930
  H      -8.758781     -3.004121      0.647593
  H      -8.418906     -5.150815      1.837894
  H      -9.293511     -4.037323      2.873954
  H      -4.440394     -4.644728      7.156717
  H      -4.143608     -6.369238      7.421898
  H      -2.662765     -5.851149      9.365862
  H      -2.853732     -4.119206      9.073298
  H      -5.153957     -6.052845      9.724062
  H      -5.312795     -4.311645      9.464436
  H      -3.815681     -3.881772     11.449548
  H      -5.322753     -4.754160     11.863576
  H      -1.798509     -7.342742      6.765447
  H      -1.174052     -6.182905      7.909544
  H      -0.418001     -6.147517      4.945452
  H       0.551625     -6.942249      6.186766
  H       1.421855     -4.902355      6.937598
  H       0.831782     -4.271263      5.401855
  H      -0.082822     -2.790703      7.058030
  H      -0.494422     -4.104925      8.152197
  H      -2.501280     -3.173387      7.041677
  H      -1.810462     -3.516858      5.446417
  N      -4.480989     -2.877136      5.243133
  H      -5.099799     -2.089550      5.049531
  H      -3.742305     -2.520773      5.848883
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860363794893
  N      -2.671668     -3.563835      2.531708
  C      -2.003360     -4.534253      1.650805
  C      -2.233012     -5.956116      2.132137
  N      -3.632907     -6.092427      2.563187
  C      -4.589239     -6.008854      1.453007
  C      -5.961691     -5.649256      1.983614
  N      -5.898639     -4.617720      3.030573
  Mo     -4.031668     -4.301540      3.834107
  N      -3.116083     -5.571204      5.130680
  C      -3.142248     -6.990961      4.781527
  C      -3.881352     -7.223342      3.470743
  H      -3.639294     -7.603674      5.559805
  H      -2.118696     -7.401781      4.689387
  H      -4.964421     -7.260189      3.646523
  H      -3.575231     -8.184016      3.013722
  H      -6.549054     -5.307727      1.114625
  H      -6.473775     -6.561340      2.348643
  H      -4.238263     -5.214932      0.781451
  H      -4.625421     -6.953347      0.876845
  H      -0.910783     -4.382819      1.621591
  H      -2.344261     -4.429062      0.602201
  H      -1.602760     -6.151232      3.008190
  H      -1.976012     -6.690286      1.345335
  C      -2.479185     -2.159663      2.053412
  C      -0.992356     -1.897314      1.702162
  C       0.017104     -2.219839      2.802795
  C       1.454014     -1.942372      2.358563
  C       2.512069     -2.544715      3.263214
  Cl      2.567821     -4.355217      3.108699
  C      -2.929870     -1.159517      3.129371
  C      -2.947443      0.298797      2.665335
  C      -3.836565      0.472198      1.431717
  C      -3.406471     -0.476879      0.312008
  C      -3.364198     -1.929182      0.798449
  C      -7.279613     -4.340281      3.547745
  C      -7.755197     -5.489584      4.477991
  C      -6.915869     -5.704703      5.735163
  C      -7.182072     -7.031728      6.453927
  C      -8.590173     -7.113337      7.011769
  Cl     -8.853869     -8.653948      7.931798
  C      -7.363377     -3.005712      4.308160
  C      -7.053309     -1.795138      3.424653
  C      -7.998534     -1.716828      2.224267
  C      -8.012977     -3.041271      1.456082
  C      -8.314156     -4.210716      2.394613
  C      -2.523451     -5.291750      6.481355
  C      -3.683913     -5.368729      7.501066
  C      -3.357915     -5.096122      8.968932
  C      -4.621213     -5.095736      9.829218
  C      -4.384335     -4.811636     11.299390
  Cl     -3.408949     -6.117361     12.103340
  C      -1.419538     -6.314113      6.844880
  C      -0.152092     -6.111377      6.013089
  C       0.510812     -4.750882      6.334893
  C      -0.454691     -3.826113      7.085427
  C      -1.862036     -3.875325      6.486951
  H      -0.724865     -2.463011      0.794204
  H      -0.884456     -0.839219      1.420141
  H      -0.076085     -3.275948      3.097959
  H      -0.199571     -1.632316      3.709399
  H       1.614972     -2.312860      1.332729
  H       1.632583     -0.852802      2.325118
  H       2.316548     -2.342795      4.324559
  H       3.520754     -2.201160      3.007206
  H      -3.946527     -1.435739      3.435659
  H      -2.313779     -1.283692      4.032283
  H      -1.927948      0.656021      2.439919
  H      -3.315500      0.929998      3.489920
  H      -3.818640      1.516723      1.082380
  H      -4.881626      0.246891      1.710773
  H      -2.414820     -0.175270     -0.066094
  H      -4.097029     -0.397852     -0.543197
  H      -3.027545     -2.583359     -0.020956
  H      -4.385668     -2.250107      1.068087
  H      -8.802827     -5.277403      4.750353
  H      -7.784397     -6.428821      3.897363
  H      -7.062704     -4.870896      6.440790
  H      -5.847870     -5.676139      5.465540
  H      -6.465933     -7.149514      7.282329
  H      -7.015576     -7.874552      5.762636
  H      -9.354550     -7.102470      6.226247
  H      -8.791773     -6.299458      7.720253
  H      -6.714015     -3.037634      5.189470
  H      -8.399221     -2.919733      4.680753
  H      -7.111518     -0.868803      4.019532
  H      -6.017926     -1.872788      3.054609
  H      -7.708954     -0.887574      1.558812
  H      -9.021092     -1.496972      2.580310
  H      -7.029518     -3.191805      0.978509
  H      -8.758936     -3.006663      0.646110
  H      -8.418634     -5.152805      1.837311
  H      -9.293532     -4.038957      2.872811
  H      -4.440613     -4.646177      7.156122
  H      -4.142445     -6.370415      7.421377
  H      -2.661385     -5.850747      9.365094
  H      -2.855096     -4.119037      9.072884
  H      -5.152503     -6.056091      9.723227
  H      -5.313538     -4.314944      9.464560
  H      -3.816522     -3.884443     11.449744
  H      -5.322695     -4.758555     11.863418
  H      -1.796608     -7.342108      6.764651
  H      -1.172865     -6.181989      7.908817
  H      -0.417253     -6.146892      4.944563
  H       0.553360     -6.939670      6.186303
  H       1.422666     -4.898441      6.933996
  H       0.829251     -4.268310      5.399092
  H      -0.084057     -2.788961      7.057333
  H      -0.493977     -4.104059      8.151109
  H      -2.502340     -3.173657      7.041997
  H      -1.811743     -3.515696      5.446290
  N      -4.482065     -2.878174      5.242594
  H      -5.100506     -2.090377      5.048511
  H      -3.744184     -2.521744      5.849302
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860363504957
  N      -2.671350     -3.563851      2.531628
  C      -2.002785     -4.534071      1.650689
  C      -2.232350     -5.956090      2.131657
  N      -3.632153     -6.092537      2.562918
  C      -4.588609     -6.009008      1.452817
  C      -5.961083     -5.649727      1.983549
  N      -5.898179     -4.618100      3.030411
  Mo     -4.031182     -4.301912      3.833961
  N      -3.115500     -5.571575      5.130427
  C      -3.141395     -6.991281      4.781165
  C      -3.880377     -7.223637      3.470328
  H      -3.638377     -7.604174      5.559345
  H      -2.117760     -7.401907      4.689046
  H      -4.963456     -7.260736      3.645941
  H      -3.573973     -8.184170      3.013189
  H      -6.548558     -5.308439      1.114541
  H      -6.472960     -6.561900      2.348672
  H      -4.237771     -5.214964      0.781325
  H      -4.624633     -6.953469      0.876586
  H      -0.910220     -4.382450      1.621733
  H      -2.343565     -4.428739      0.602070
  H      -1.601910     -6.151620      3.007486
  H      -1.975655     -6.690001      1.344518
  C      -2.479291     -2.159614      2.053339
  C      -0.992560     -1.896749      1.702203
  C       0.016907     -2.218947      2.802952
  C       1.453806     -1.941208      2.358765
  C       2.511938     -2.543437      3.263406
  Cl      2.567877     -4.353915      3.108808
  C      -2.930374     -1.159651      3.129304
  C      -2.948280      0.298675      2.665344
  C      -3.837567      0.471793      1.431800
  C      -3.407201     -0.477095      0.312040
  C      -3.364326     -1.929424      0.798330
  C      -7.279253     -4.340524      3.547383
  C      -7.755027     -5.489571      4.477841
  C      -6.915784     -5.704558      5.735074
  C      -7.184214     -7.030119      6.455696
  C      -8.591806     -7.107627      7.015445
  Cl     -8.857977     -8.646280      7.938015
  C      -7.363080     -3.005755      4.307438
  C      -7.052718     -1.795469      3.423692
  C      -7.997848     -1.717300      2.223231
  C      -8.012387     -3.041913      1.455354
  C      -8.313671     -4.211152      2.394104
  C      -2.523132     -5.292202      6.481226
  C      -3.683770     -5.369663      7.500732
  C      -3.358060     -5.097268      8.968698
  C      -4.621372     -5.098066      9.828971
  C      -4.384628     -4.814649     11.299293
  Cl     -3.408565     -6.120346     12.102466
  C      -1.419051     -6.314386      6.844715
  C      -0.151545     -6.111320      6.013084
  C       0.510856     -4.750496      6.334636
  C      -0.454711     -3.826246      7.085648
  C      -1.862072     -3.875607      6.487239
  H      -0.724759     -2.462353      0.794270
  H      -0.884904     -0.838619      1.420221
  H      -0.076065     -3.275007      3.098278
  H      -0.199955     -1.631321      3.709451
  H       1.614789     -2.311661      1.332922
  H       1.632130     -0.851604      2.325333
  H       2.316377     -2.341630      4.324767
  H       3.520579     -2.199698      3.007474
  H      -3.947025     -1.436094      3.435386
  H      -2.314460     -1.283863      4.032328
  H      -1.928908      0.656146      2.439793
  H      -3.316398      0.929783      3.489970
  H      -3.820099      1.516321      1.082468
  H      -4.882495      0.246037      1.710971
  H      -2.415714     -0.175048     -0.066172
  H      -4.097856     -0.398328     -0.543112
  H      -3.027251     -2.583327     -0.021116
  H      -4.385670     -2.250871      1.067823
  H      -8.802635     -5.277138      4.750082
  H      -7.784288     -6.428946      3.897447
  H      -7.060954     -4.869604      6.439684
  H      -5.847814     -5.678079      5.465165
  H      -6.467331     -7.148587      7.283363
  H      -7.020696     -7.874257      5.765308
  H      -9.357159     -7.096093      6.230884
  H      -8.790595     -6.292268      7.723013
  H      -6.713909     -3.037526      5.188888
  H      -8.399004     -2.919571      4.679764
  H      -7.110862     -0.869004      4.018379
  H      -6.017310     -1.873377      3.053808
  H      -7.708187     -0.888223      1.557597
  H      -9.020382     -1.497266      2.579231
  H      -7.028935     -3.192598      0.977804
  H      -8.758342     -3.007439      0.645371
  H      -8.418151     -5.153334      1.836976
  H      -9.293073     -4.039243      2.872199
  H      -4.440631     -4.647290      7.155787
  H      -4.142031     -6.371461      7.420822
  H      -2.660955     -5.851470      9.364643
  H      -2.855993     -4.119830      9.072997
  H      -5.152125     -6.058658      9.722454
  H      -5.314128     -4.317470      9.464717
  H      -3.817263     -3.887270     11.450180
  H      -5.323012     -4.762329     11.863352
  H      -1.795901     -7.342447      6.764200
  H      -1.172571     -6.182463      7.908713
  H      -0.416631     -6.147127      4.944545
  H       0.554184     -6.939259      6.186494
  H       1.423129     -4.897620      6.933200
  H       0.828498     -4.267706      5.398687
  H      -0.084339     -2.788990      7.057827
  H      -0.493789     -4.104540      8.151247
  H      -2.502566     -3.174316      7.042543
  H      -1.811831     -3.515612      5.446712
  N      -4.481956     -2.878702      5.242320
  H      -5.100151     -2.090738      5.048058
  H      -3.744620     -2.522540      5.849865
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860364626409
  N      -2.671062     -3.563963      2.531687
  C      -2.002319     -4.533968      1.650625
  C      -2.231773     -5.956127      2.131273
  N      -3.631494     -6.092710      2.562754
  C      -4.588091     -6.009308      1.452733
  C      -5.960581     -5.650276      1.983572
  N      -5.897789     -4.618586      3.030364
  Mo     -4.030734     -4.302390      3.833939
  N      -3.114976     -5.572081      5.130279
  C      -3.140533     -6.991747      4.780847
  C      -3.879427     -7.224062      3.469977
  H      -3.637394     -7.604873      5.558910
  H      -2.116815     -7.402156      4.688685
  H      -4.962513     -7.261503      3.645476
  H      -3.572711     -8.184405      3.012641
  H      -6.548142     -5.309149      1.114563
  H      -6.472289     -6.562532      2.348756
  H      -4.237426     -5.215229      0.781195
  H      -4.623960     -6.953809      0.876554
  H      -0.909782     -4.382110      1.621730
  H      -2.343134     -4.428548      0.602028
  H      -1.601153     -6.152101      3.006879
  H      -1.975351     -6.689758      1.343781
  C      -2.479437     -2.159644      2.053416
  C      -0.992839     -1.896256      1.702104
  C       0.016774     -2.218008      2.802879
  C       1.453631     -1.939684      2.358834
  C       2.511859     -2.541398      3.263709
  Cl      2.568307     -4.351884      3.109597
  C      -2.930706     -1.159799      3.129450
  C      -2.948923      0.298541      2.665570
  C      -3.838476      0.471442      1.432176
  C      -3.408053     -0.477332      0.312359
  C      -3.364715     -1.929682      0.798517
  C      -7.278984     -4.340719      3.546891
  C      -7.755167     -5.489462      4.477543
  C      -6.915920     -5.704657      5.734717
  C      -7.186798     -7.028797      6.457016
  C      -8.593803     -7.101894      7.018870
  Cl     -8.862731     -8.638657      7.943752
  C      -7.362924     -3.005719      4.306548
  C      -7.052123     -1.795741      3.422544
  C      -7.996973     -1.717764      2.221848
  C      -8.011527     -3.042595      1.454336
  C      -8.313088     -4.211567      2.393328
  C      -2.522768     -5.292780      6.481187
  C      -3.683479     -5.370581      7.500610
  C      -3.357980     -5.098190      8.968610
  C      -4.621205     -5.100245      9.829013
  C      -4.384412     -4.817310     11.299424
  Cl     -3.407317     -6.122701     12.101837
  C      -1.418513     -6.314785      6.844643
  C      -0.151018     -6.111520      6.013043
  C       0.510983     -4.750415      6.334269
  C      -0.454585     -3.826537      7.085670
  C      -1.862028     -3.876043      6.487468
  H      -0.724894     -2.461846      0.794195
  H      -0.885477     -0.838117      1.420043
  H      -0.075763     -3.274109      3.098166
  H      -0.200422     -1.630497      3.709378
  H       1.614834     -2.310224      1.333054
  H       1.631436     -0.850004      2.325284
  H       2.316146     -2.339402      4.325009
  H       3.520425     -2.197405      3.007815
  H      -3.947343     -1.436400      3.435434
  H      -2.314861     -1.284060      4.032511
  H      -1.929659      0.656174      2.439760
  H      -3.316951      0.929632      3.490244
  H      -3.821352      1.515960      1.082792
  H      -4.883289      0.245416      1.711570
  H      -2.416730     -0.174993     -0.066063
  H      -4.098894     -0.398742     -0.542671
  H      -3.027412     -2.583330     -0.021050
  H      -4.385915     -2.251550      1.068015
  H      -8.802664     -5.276504      4.749821
  H      -7.784894     -6.428935      3.897328
  H      -7.059253     -4.868654      6.438467
  H      -5.847998     -5.680364      5.464427
  H      -6.469078     -7.148316      7.283811
  H      -7.026609     -7.874150      5.767341
  H      -9.360234     -7.089343      6.235384
  H      -8.789427     -6.285103      7.725662
  H      -6.714086     -3.037320      5.188244
  H      -8.398992     -2.919271      4.678429
  H      -7.110273     -0.869100      4.016964
  H      -6.016632     -1.873947      3.052967
  H      -7.707102     -0.888920      1.556017
  H      -9.019529     -1.497479      2.577636
  H      -7.028044     -3.193486      0.976905
  H      -8.757396     -3.008279      0.644260
  H      -8.417525     -5.153865      1.836390
  H      -9.292578     -4.039475      2.871174
  H      -4.440524     -4.648417      7.155636
  H      -4.141489     -6.372501      7.420631
  H      -2.660125     -5.851800      9.364362
  H      -2.856807     -4.120302      9.073096
  H      -5.151328     -6.061154      9.722171
  H      -5.314531     -4.319974      9.465150
  H      -3.817655     -3.889616     11.450665
  H      -5.322747     -4.765870     11.863652
  H      -1.795172     -7.342907      6.763996
  H      -1.172110     -6.182944      7.908669
  H      -0.416144     -6.147599      4.944514
  H       0.554943     -6.939123      6.186587
  H       1.423635     -4.897139      6.932356
  H       0.827948     -4.267513      5.398155
  H      -0.084448     -2.789191      7.057973
  H      -0.493419     -4.105037      8.151231
  H      -2.502552     -3.175042      7.043117
  H      -1.811991     -3.515758      5.447033
  N      -4.481945     -2.879407      5.242260
  H      -5.100231     -2.091498      5.048087
  H      -3.745169     -2.523398      5.850568
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860364611884
  N      -2.670797     -3.564144      2.531626
  C      -2.002041     -4.533969      1.650358
  C      -2.231318     -5.956203      2.130858
  N      -3.630978     -6.092945      2.562547
  C      -4.587738     -6.009702      1.452645
  C      -5.960209     -5.650840      1.983657
  N      -5.897436     -4.619029      3.030345
  Mo     -4.030301     -4.302829      3.833862
  N      -3.114429     -5.572548      5.130056
  C      -3.139665     -6.992196      4.780473
  C      -3.878572     -7.224521      3.469622
  H      -3.636341     -7.605512      5.558490
  H      -2.115867     -7.402389      4.688226
  H      -4.961646     -7.262303      3.645149
  H      -3.571620     -8.184687      3.012076
  H      -6.547911     -5.309859      1.114694
  H      -6.471736     -6.563153      2.348976
  H      -4.237282     -5.215630      0.780994
  H      -4.623520     -6.954273      0.876574
  H      -0.909543     -4.381899      1.621260
  H      -2.343069     -4.428520      0.601826
  H      -1.600559     -6.152426      3.006309
  H      -1.975015     -6.689643      1.343143
  C      -2.479564     -2.159739      2.053396
  C      -0.993071     -1.895897      1.701863
  C       0.016692     -2.217285      2.802616
  C       1.453478     -1.938084      2.358881
  C       2.511819     -2.539171      3.264037
  Cl      2.569188     -4.349649      3.110282
  C      -2.930925     -1.159993      3.129518
  C      -2.949485      0.298356      2.665689
  C      -3.839228      0.471099      1.432402
  C      -3.408759     -0.477590      0.312549
  C      -3.365095     -1.929949      0.798634
  C      -7.278689     -4.340852      3.546548
  C      -7.755195     -5.489236      4.477514
  C      -6.915929     -5.704440      5.734647
  C      -7.188802     -7.027297      6.458537
  C      -8.595387     -7.096784      7.021937
  Cl     -8.866561     -8.631800      7.949046
  C      -7.362657     -3.005628      4.305824
  C      -7.051532     -1.795925      3.421547
  C      -7.996207     -1.718166      2.220693
  C      -8.010865     -3.043219      1.453554
  C      -8.312626     -4.211901      2.392841
  C      -2.522449     -5.293363      6.481105
  C      -3.683285     -5.371522      7.500352
  C      -3.358072     -5.099370      8.968440
  C      -4.621324     -5.102257      9.828793
  C      -4.384621     -4.819856     11.299325
  Cl     -3.406933     -6.125158     12.101150
  C      -1.418041     -6.315212      6.844511
  C      -0.150517     -6.111650      6.013030
  C       0.511139     -4.750381      6.334278
  C      -0.454559     -3.826832      7.085880
  C      -1.862011     -3.876483      6.487701
  H      -0.725069     -2.461444      0.793941
  H      -0.886028     -0.837746      1.419734
  H      -0.075274     -3.273538      3.097558
  H      -0.200977     -1.630196      3.709273
  H       1.615105     -2.308539      1.333135
  H       1.630621     -0.848296      2.325384
  H       2.315828     -2.337070      4.325268
  H       3.520272     -2.194749      3.008261
  H      -3.947498     -1.436777      3.435533
  H      -2.315036     -1.284180      4.032556
  H      -1.930312      0.656164      2.439700
  H      -3.317469      0.929430      3.490393
  H      -3.822317      1.515610      1.082974
  H      -4.883977      0.244935      1.711940
  H      -2.417541     -0.175070     -0.065996
  H      -4.099727     -0.399104     -0.542399
  H      -3.027690     -2.583423     -0.021043
  H      -4.386171     -2.252123      1.068178
  H      -8.802578     -5.275775      4.749865
  H      -7.785425     -6.428858      3.897562
  H      -7.057760     -4.867470      6.437566
  H      -5.848054     -5.681951      5.464050
  H      -6.470495     -7.147484      7.284736
  H      -7.031178     -7.873733      5.769602
  H      -9.362598     -7.083650      6.239213
  H      -8.788590     -6.278660      7.727857
  H      -6.714105     -3.037047      5.187727
  H      -8.398829     -2.918944      4.677368
  H      -7.109635     -0.869100      4.015688
  H      -6.015988     -1.874392      3.052167
  H      -7.706162     -0.889562      1.554636
  H      -9.018761     -1.497609      2.576320
  H      -7.027408     -3.194349      0.976141
  H      -8.756725     -3.009049      0.643457
  H      -8.417140     -5.154328      1.836134
  H      -9.292147     -4.039598      2.870554
  H      -4.440373     -4.649389      7.155393
  H      -4.141190     -6.373480      7.420112
  H      -2.659820     -5.852695      9.364044
  H      -2.857409     -4.121243      9.073239
  H      -5.151130     -6.063302      9.721570
  H      -5.314914     -4.322083      9.465221
  H      -3.818290     -3.891970     11.450995
  H      -5.322974     -4.769088     11.863589
  H      -1.794491     -7.343397      6.763684
  H      -1.171744     -6.183478      7.908578
  H      -0.415591     -6.147761      4.944484
  H       0.555612     -6.938993      6.186582
  H       1.423954     -4.896870      6.932181
  H       0.827808     -4.267307      5.398153
  H      -0.084642     -2.789398      7.058345
  H      -0.493334     -4.105506      8.151405
  H      -2.502604     -3.175709      7.043563
  H      -1.812050     -3.515985      5.447335
  N      -4.481737     -2.879981      5.242220
  H      -5.100020     -2.092070      5.048077
  H      -3.745241     -2.524143      5.850964
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860364748461
  N      -2.670616     -3.564444      2.531548
  C      -2.001978     -4.534119      1.650028
  C      -2.231070     -5.956381      2.130483
  N      -3.630683     -6.093247      2.562384
  C      -4.587610     -6.010256      1.452606
  C      -5.960046     -5.651477      1.983797
  N      -5.897237     -4.619505      3.030345
  Mo     -4.030011     -4.303273      3.833774
  N      -3.114044     -5.573026      5.129848
  C      -3.138958     -6.992669      4.780133
  C      -3.877910     -7.225043      3.469323
  H      -3.635414     -7.606149      5.558147
  H      -2.115084     -7.402641      4.687785
  H      -4.960959     -7.263192      3.644942
  H      -3.570737     -8.185023      3.011545
  H      -6.547896     -5.310626      1.114894
  H      -6.471419     -6.563816      2.349292
  H      -4.237379     -5.216271      0.780740
  H      -4.623346     -6.954958      0.876752
  H      -0.909522     -4.381866      1.620566
  H      -2.343330     -4.428678      0.601589
  H      -1.600190     -6.152762      3.005806
  H      -1.974823     -6.689686      1.342618
  C      -2.479641     -2.159970      2.053382
  C      -0.993221     -1.895884      1.701560
  C       0.016724     -2.216993      2.802216
  C       1.453343     -1.936258      2.358975
  C       2.511963     -2.536083      3.264630
  Cl      2.571172     -4.346551      3.111553
  C      -2.930925     -1.160277      3.129613
  C      -2.949692      0.298084      2.665839
  C      -3.839576      0.470823      1.432647
  C      -3.409207     -0.477837      0.312746
  C      -3.365426     -1.930210      0.798784
  C      -7.278512     -4.340965      3.546197
  C      -7.755395     -5.488974      4.477479
  C      -6.915959     -5.704413      5.734430
  C      -7.190856     -7.026020      6.459819
  C      -8.596958     -7.091791      7.024917
  Cl     -8.870411     -8.625051      7.954238
  C      -7.362477     -3.005509      4.305090
  C      -7.051019     -1.796080      3.420537
  C      -7.995495     -1.718546      2.219505
  C      -8.010280     -3.043827      1.452753
  C      -8.312273     -4.212204      2.392347
  C      -2.522203     -5.293945      6.481007
  C      -3.683080     -5.372494      7.500157
  C      -3.358051     -5.100569      8.968306
  C      -4.621270     -5.104277      9.828692
  C      -4.384591     -4.822306     11.299315
  Cl     -3.406136     -6.127371     12.100577
  C      -1.417572     -6.315603      6.844259
  C      -0.150111     -6.111610      6.012793
  C       0.511280     -4.750299      6.334350
  C      -0.454622     -3.827072      7.086068
  C      -1.862077     -3.876911      6.487884
  H      -0.725299     -2.461423      0.793610
  H      -0.886434     -0.837736      1.419334
  H      -0.074294     -3.273565      3.096364
  H      -0.201675     -1.630798      3.709269
  H       1.615736     -2.306608      1.333312
  H       1.629310     -0.846277      2.325507
  H       2.315461     -2.333756      4.325722
  H       3.520167     -2.190814      3.009010
  H      -3.947439     -1.437163      3.435723
  H      -2.314940     -1.284397      4.032591
  H      -1.930565      0.655972      2.439724
  H      -3.317590      0.929164      3.490575
  H      -3.822673      1.515333      1.083198
  H      -4.884313      0.244729      1.712294
  H      -2.418039     -0.175305     -0.065898
  H      -4.100287     -0.399325     -0.542117
  H      -3.028075     -2.583580     -0.021007
  H      -4.386420     -2.252520      1.068418
  H      -8.802587     -5.274853      4.750082
  H      -7.786411     -6.428697      3.897725
  H      -7.056134     -4.866547      6.436631
  H      -5.848165     -5.683782      5.463392
  H      -6.471880     -7.147036      7.285317
  H      -7.035974     -7.873470      5.771511
  H      -9.365026     -7.077973      6.243038
  H      -8.787575     -6.272332      7.729992
  H      -6.714205     -3.036727      5.187195
  H      -8.398746     -2.918578      4.676312
  H      -7.109066     -0.869059      4.014373
  H      -6.015421     -1.874817      3.051357
  H      -7.705220     -0.890204      1.553219
  H      -9.018056     -1.497680      2.574917
  H      -7.026858     -3.195225      0.975356
  H      -8.756126     -3.009788      0.642631
  H      -8.416879     -5.154770      1.835881
  H      -9.291828     -4.039674      2.869908
  H      -4.440232     -4.650382      7.155275
  H      -4.140891     -6.374484      7.419670
  H      -2.659363     -5.853583      9.363741
  H      -2.857908     -4.122193      9.073360
  H      -5.150750     -6.065475      9.721200
  H      -5.315169     -4.324239      9.465416
  H      -3.818788     -3.894153     11.451325
  H      -5.322931     -4.772291     11.863671
  H      -1.793766     -7.343867      6.763273
  H      -1.171278     -6.183974      7.908344
  H      -0.415245     -6.147457      4.944251
  H       0.556170     -6.938731      6.186041
  H       1.424090     -4.896731      6.932285
  H       0.827964     -4.266980      5.398350
  H      -0.084950     -2.789545      7.058700
  H      -0.493403     -4.105902      8.151557
  H      -2.502712     -3.176335      7.043949
  H      -1.812214     -3.516237      5.447576
  N      -4.481656     -2.880543      5.242224
  H      -5.099991     -2.092666      5.048161
  H      -3.745311     -2.524825      5.851205
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860364683946
  N      -2.670519     -3.564910      2.531322
  C      -2.002183     -4.534394      1.649381
  C      -2.230925     -5.956668      2.129860
  N      -3.630457     -6.093765      2.562084
  C      -4.587661     -6.011152      1.452523
  C      -5.960017     -5.652495      1.984049
  N      -5.897093     -4.620182      3.030289
  Mo     -4.029766     -4.303914      3.833570
  N      -3.113565     -5.573696      5.129471
  C      -3.138001     -6.993329      4.779572
  C      -3.877107     -7.225822      3.468879
  H      -3.634050     -7.607039      5.557651
  H      -2.113993     -7.402919      4.687017
  H      -4.960101     -7.264473      3.644745
  H      -3.569672     -8.185561      3.010795
  H      -6.548167     -5.311939      1.115254
  H      -6.471108     -6.564840      2.349942
  H      -4.237792     -5.217263      0.780358
  H      -4.623379     -6.956018      0.876948
  H      -0.909782     -4.381950      1.619292
  H      -2.344076     -4.428953      0.601108
  H      -1.599852     -6.153042      3.005041
  H      -1.974665     -6.689881      1.341907
  C      -2.479737     -2.160330      2.053349
  C      -0.993348     -1.896033      1.701344
  C       0.016783     -2.217154      2.801789
  C       1.453089     -1.933742      2.359405
  C       2.512254     -2.531592      3.265714
  Cl      2.574707     -4.341998      3.113226
  C      -2.930964     -1.160786      3.129746
  C      -2.949922      0.297627      2.666150
  C      -3.839821      0.470526      1.432993
  C      -3.409500     -0.478013      0.312975
  C      -3.365666     -1.930438      0.798874
  C      -7.278336     -4.341116      3.545810
  C      -7.755654     -5.488543      4.477630
  C      -6.915922     -5.704165      5.734317
  C      -7.193308     -7.024096      6.461789
  C      -8.598817     -7.085237      7.028929
  Cl     -8.874988     -8.616108      7.961353
  C      -7.362187     -3.005293      4.304105
  C      -7.050332     -1.796301      3.419084
  C      -7.994642     -1.719111      2.217895
  C      -8.009726     -3.044742      1.451748
  C      -8.311995     -4.212634      2.391861
  C      -2.521887     -5.294773      6.480764
  C      -3.682818     -5.373893      7.499779
  C      -3.358003     -5.102398      8.968033
  C      -4.621254     -5.106811      9.828353
  C      -4.384734     -4.825346     11.299103
  Cl     -3.405630     -6.130235     12.099851
  C      -1.416883     -6.316142      6.843733
  C      -0.149598     -6.111391      6.012200
  C       0.511498     -4.750135      6.334519
  C      -0.454789     -3.827374      7.086324
  C      -1.862195     -3.877524      6.488012
  H      -0.725538     -2.461351      0.793227
  H      -0.886833     -0.837820      1.419261
  H      -0.072681     -3.274336      3.094290
  H      -0.202782     -1.632723      3.709688
  H       1.616771     -2.303675      1.333798
  H       1.627082     -0.843427      2.326219
  H       2.314865     -2.329221      4.326630
  H       3.520001     -2.184726      3.010447
  H      -3.947404     -1.437830      3.435938
  H      -2.314879     -1.284828      4.032665
  H      -1.930822      0.655647      2.440090
  H      -3.317850      0.928597      3.490959
  H      -3.822815      1.515078      1.083652
  H      -4.884595      0.244554      1.712603
  H      -2.418329     -0.175482     -0.065636
  H      -4.100616     -0.399365     -0.541848
  H      -3.028380     -2.583681     -0.021052
  H      -4.386615     -2.252859      1.068519
  H      -8.802577     -5.273531      4.750599
  H      -7.787709     -6.428434      3.898193
  H      -7.053898     -4.865068      6.435499
  H      -5.848253     -5.685972      5.462635
  H      -6.473537     -7.145943      7.286473
  H      -7.041749     -7.872903      5.774419
  H      -9.367906     -7.070826      6.248065
  H      -8.786336     -6.263984      7.732747
  H      -6.714194     -3.036183      5.186416
  H      -8.398537     -2.918002      4.675022
  H      -7.108212     -0.868978      4.012459
  H      -6.014699     -1.875448      3.050072
  H      -7.704059     -0.891169      1.551239
  H      -9.017188     -1.497779      2.573058
  H      -7.026381     -3.196581      0.974341
  H      -8.755596     -3.010888      0.641638
  H      -8.416825     -5.155428      1.835818
  H      -9.291544     -4.039713      2.869296
  H      -4.440015     -4.651737      7.155055
  H      -4.140557     -6.375888      7.418878
  H      -2.659035     -5.855255      9.363282
  H      -2.858227     -4.123867      9.073460
  H      -5.150526     -6.068088      9.720520
  H      -5.315337     -4.326804      9.465357
  H      -3.819469     -3.896936     11.451552
  H      -5.323118     -4.776112     11.863458
  H      -1.792669     -7.344534      6.762543
  H      -1.170517     -6.184649      7.907822
  H      -0.414904     -6.146582      4.943677
  H       0.556885     -6.938247      6.184713
  H       1.424123     -4.896683      6.932717
  H       0.828491     -4.266372      5.398843
  H      -0.085476     -2.789712      7.059236
  H      -0.493667     -4.106441      8.151749
  H      -2.502987     -3.177201      7.044212
  H      -1.812368     -3.516678      5.447764
  N      -4.481553     -2.881319      5.242239
  H      -5.099748     -2.093358      5.048131
  H      -3.745132     -2.525735      5.851189
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860365565470
  N      -2.670628     -3.565491      2.530997
  C      -2.002758     -4.534852      1.648618
  C      -2.231123     -5.957099      2.129223
  N      -3.630562     -6.094396      2.561806
  C      -4.588061     -6.012168      1.452475
  C      -5.960302     -5.653589      1.984378
  N      -5.897179     -4.620829      3.030191
  Mo     -4.029781     -4.304566      3.833324
  N      -3.113314     -5.574372      5.129097
  C      -3.137307     -6.993991      4.779044
  C      -3.876637     -7.226644      3.468518
  H      -3.632901     -7.607896      5.557254
  H      -2.113161     -7.403176      4.686237
  H      -4.959563     -7.265737      3.644703
  H      -3.568997     -8.186183      3.010172
  H      -6.548821     -5.313434      1.115692
  H      -6.471085     -6.565892      2.350812
  H      -4.238543     -5.218374      0.780012
  H      -4.623826     -6.957184      0.877161
  H      -0.910392     -4.382322      1.617826
  H      -2.345249     -4.429412      0.600537
  H      -1.599828     -6.153257      3.004289
  H      -1.974838     -6.690347      1.341313
  C      -2.479770     -2.160843      2.053241
  C      -0.993340     -1.896637      1.701214
  C       0.016951     -2.218092      2.801356
  C       1.452791     -1.931080      2.360014
  C       2.512805     -2.526023      3.267232
  Cl      2.579778     -4.336352      3.115707
  C      -2.930873     -1.161422      3.129774
  C      -2.949824      0.297057      2.666382
  C      -3.839607      0.470268      1.433199
  C      -3.409359     -0.478158      0.313047
  C      -3.365652     -1.930649      0.798794
  C      -7.278332     -4.341201      3.545512
  C      -7.756074     -5.488045      4.477847
  C      -6.915910     -5.704018      5.734151
  C      -7.195646     -7.022382      6.463535
  C      -8.600556     -7.079154      7.032664
  Cl     -8.879215     -8.607745      7.968062
  C      -7.361967     -3.004998      4.303190
  C      -7.049694     -1.796488      3.417672
  C      -7.993879     -1.719588      2.216371
  C      -8.009358     -3.045571      1.450841
  C      -8.311951     -4.212951      2.391492
  C      -2.521659     -5.295617      6.480469
  C      -3.682540     -5.375384      7.499456
  C      -3.357751     -5.104331      8.967792
  C      -4.620992     -5.109201      9.828111
  C      -4.384593     -4.828050     11.298944
  Cl     -3.404934     -6.132731     12.099352
  C      -1.416187     -6.316675      6.842986
  C      -0.149239     -6.110886      6.011220
  C       0.511701     -4.749899      6.334884
  C      -0.455115     -3.827641      7.086684
  C      -1.862400     -3.878155      6.488088
  H      -0.725707     -2.461635      0.792850
  H      -0.886929     -0.838323      1.419449
  H      -0.070443     -3.276089      3.091571
  H      -0.204053     -1.636094      3.710459
  H       1.618169     -2.300620      1.334544
  H       1.624038     -0.840313      2.326988
  H       2.314200     -2.323543      4.327894
  H       3.519876     -2.176889      3.012396
  H      -3.947268     -1.438530      3.436038
  H      -2.314715     -1.285431      4.032647
  H      -1.930698      0.655133      2.440538
  H      -3.317843      0.927864      3.491280
  H      -3.822356      1.514883      1.084049
  H      -4.884458      0.244492      1.712658
  H      -2.418119     -0.175716     -0.065441
  H      -4.100430     -0.399289     -0.541781
  H      -3.028477     -2.583832     -0.021221
  H      -4.386640     -2.253019      1.068374
  H      -8.802683     -5.272091      4.751285
  H      -7.789234     -6.428047      3.898643
  H      -7.051558     -4.863785      6.434434
  H      -5.848402     -5.688294      5.461693
  H      -6.475087     -7.145055      7.287402
  H      -7.047277     -7.872430      5.777010
  H      -9.370644     -7.064200      6.252797
  H      -8.785122     -6.256218      7.735292
  H      -6.714168     -3.035567      5.185645
  H      -8.398354     -2.917314      4.673905
  H      -7.107314     -0.868861      4.010588
  H      -6.014054     -1.876114      3.048777
  H      -7.702948     -0.892058      1.549350
  H      -9.016398     -1.497757      2.571292
  H      -7.026080     -3.197918      0.973465
  H      -8.755233     -3.011857      0.640731
  H      -8.417055     -5.155986      1.835905
  H      -9.291469     -4.039567      2.868822
  H      -4.439851     -4.653213      7.154993
  H      -4.140166     -6.377398      7.418174
  H      -2.658649     -5.857178      9.362823
  H      -2.858142     -4.125746      9.073506
  H      -5.150138     -6.070525      9.720081
  H      -5.315205     -4.329204      9.465335
  H      -3.819788     -3.899408     11.451677
  H      -5.323011     -4.779448     11.863296
  H      -1.791506     -7.345211      6.761567
  H      -1.169625     -6.185370      7.907056
  H      -0.414960     -6.144843      4.942760
  H       0.557452     -6.937537      6.182343
  H       1.423848     -4.896925      6.933700
  H       0.829498     -4.265503      5.399799
  H      -0.086183     -2.789838      7.059973
  H      -0.494196     -4.107001      8.152020
  H      -2.503464     -3.178082      7.044274
  H      -1.812506     -3.517170      5.447897
  N      -4.481551     -2.882013      5.242220
  H      -5.099531     -2.093908      5.048027
  H      -3.744825     -2.526529      5.850846
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860366291612
  N      -2.670980     -3.565961      2.530558
  C      -2.003603     -4.535227      1.647755
  C      -2.231507     -5.957466      2.128512
  N      -3.630805     -6.095030      2.561498
  C      -4.588649     -6.013079      1.452436
  C      -5.960750     -5.654668      1.984779
  N      -5.897387     -4.621378      3.030057
  Mo     -4.029971     -4.305170      3.833065
  N      -3.113109     -5.574934      5.128746
  C      -3.136660     -6.994520      4.778524
  C      -3.876319     -7.227352      3.468235
  H      -3.631722     -7.608655      5.556890
  H      -2.112354     -7.403235      4.685365
  H      -4.959169     -7.266756      3.644800
  H      -3.568562     -8.186782      3.009746
  H      -6.549738     -5.315087      1.116200
  H      -6.471131     -6.566921      2.351899
  H      -4.239491     -5.219251      0.779820
  H      -4.624470     -6.958133      0.877194
  H      -0.911255     -4.382675      1.616333
  H      -2.346659     -4.429763      0.599870
  H      -1.599920     -6.153201      3.003462
  H      -1.975219     -6.690833      1.340720
  C      -2.479837     -2.161252      2.053095
  C      -0.993311     -1.897233      1.701350
  C       0.017025     -2.219502      2.801164
  C       1.452431     -1.929151      2.360779
  C       2.513261     -2.521489      3.268752
  Cl      2.584370     -4.331722      3.117827
  C      -2.930932     -1.162026      3.129757
  C      -2.949766      0.296564      2.666686
  C      -3.839319      0.470161      1.433412
  C      -3.408983     -0.478031      0.313079
  C      -3.365431     -1.930630      0.798533
  C      -7.278422     -4.341218      3.545387
  C      -7.756458     -5.487515      4.478213
  C      -6.915922     -5.703661      5.734220
  C      -7.197278     -7.020863      6.465061
  C      -8.601825     -7.074727      7.035386
  Cl     -8.882092     -8.601672      7.972990
  C      -7.361744     -3.004639      4.302445
  C      -7.049107     -1.796638      3.416401
  C      -7.993274     -1.719983      2.215079
  C      -8.009195     -3.046309      1.450153
  C      -8.312105     -4.213171      2.391350
  C      -2.521423     -5.296342      6.480158
  C      -3.682242     -5.376699      7.499152
  C      -3.357405     -5.106023      8.967564
  C      -4.620698     -5.110811      9.827803
  C      -4.384484     -4.829712     11.298675
  Cl     -3.404826     -6.134366     12.099145
  C      -1.415492     -6.317119      6.842230
  C      -0.148933     -6.110242      6.010178
  C       0.511937     -4.749610      6.335387
  C      -0.455454     -3.827813      7.087095
  C      -1.862547     -3.878705      6.488089
  H      -0.725774     -2.461666      0.792605
  H      -0.886808     -0.838735      1.420281
  H      -0.068530     -3.278284      3.089027
  H      -0.205190     -1.639944      3.711530
  H       1.619322     -2.298288      1.335415
  H       1.621118     -0.837968      2.327925
  H       2.313488     -2.319136      4.329213
  H       3.519692     -2.170166      3.014414
  H      -3.947324     -1.439173      3.435970
  H      -2.314796     -1.286138      4.032634
  H      -1.930592      0.654702      2.441209
  H      -3.317991      0.927080      3.491721
  H      -3.821895      1.514878      1.084581
  H      -4.884239      0.244398      1.712604
  H      -2.417651     -0.175575     -0.065171
  H      -4.099909     -0.398927     -0.541830
  H      -3.028239     -2.583704     -0.021546
  H      -4.386519     -2.252940      1.067881
  H      -8.802833     -5.270842      4.751969
  H      -7.790346     -6.427639      3.899246
  H      -7.049729     -4.862537      6.433782
  H      -5.848553     -5.689878      5.461101
  H      -6.476265     -7.143897      7.288472
  H      -7.050915     -7.871841      5.779264
  H      -9.372512     -7.059600      6.256121
  H      -8.784565     -6.250606      7.737097
  H      -6.714003     -3.034924      5.184952
  H      -8.398111     -2.916558      4.673110
  H      -7.106407     -0.868725      4.008899
  H      -6.013501     -1.876765      3.047534
  H      -7.702062     -0.892837      1.547702
  H      -9.015742     -1.497701      2.569860
  H      -7.025953     -3.199180      0.972868
  H      -8.755054     -3.012716      0.640029
  H      -8.417516     -5.156451      1.836242
  H      -9.291550     -4.039274      2.868642
  H      -4.439707     -4.654568      7.154941
  H      -4.139706     -6.378760      7.417583
  H      -2.658522     -5.859142      9.362460
  H      -2.857571     -4.127582      9.073468
  H      -5.149922     -6.072084      9.719701
  H      -5.314823     -4.330728      9.465031
  H      -3.819773     -3.901029     11.451505
  H      -5.322976     -4.781233     11.862912
  H      -1.790365     -7.345791      6.760590
  H      -1.168736     -6.186003      7.906278
  H      -0.415186     -6.142770      4.941800
  H       0.557970     -6.936741      6.179641
  H       1.423471     -4.897284      6.934982
  H       0.830739     -4.264557      5.400984
  H      -0.086867     -2.789883      7.060773
  H      -0.494776     -4.107458      8.152339
  H      -2.504030     -3.178863      7.044073
  H      -1.812461     -3.517635      5.447940
  N      -4.481548     -2.882619      5.242163
  H      -5.099151     -2.094254      5.047784
  H      -3.744381     -2.527203      5.850297
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860366402699
  N      -2.671385     -3.566170      2.530234
  C      -2.004302     -4.535479      1.647285
  C      -2.231989     -5.957710      2.128167
  N      -3.631181     -6.095366      2.561393
  C      -4.589212     -6.013376      1.452479
  C      -5.961210     -5.655058      1.985059
  N      -5.897656     -4.621474      3.030008
  Mo     -4.030262     -4.305399      3.832973
  N      -3.113213     -5.575110      5.128692
  C      -3.136620     -6.994663      4.778384
  C      -3.876535     -7.227576      3.468269
  H      -3.631400     -7.608921      5.556836
  H      -2.112242     -7.403149      4.684964
  H      -4.959349     -7.266922      3.645042
  H      -3.568859     -8.187077      3.009861
  H      -6.550482     -5.315868      1.116519
  H      -6.471371     -6.567263      2.352603
  H      -4.240171     -5.219426      0.779940
  H      -4.625107     -6.958333      0.877078
  H      -0.911942     -4.383012      1.615633
  H      -2.347590     -4.430004      0.599492
  H      -1.600201     -6.153090      3.003055
  H      -1.975792     -6.691235      1.340503
  C      -2.479838     -2.161490      2.052876
  C      -0.993223     -1.897774      1.701446
  C       0.017084     -2.220738      2.801073
  C       1.452257     -1.928687      2.361096
  C       2.513564     -2.519382      3.269590
  Cl      2.586892     -4.329591      3.119313
  C      -2.930916     -1.162299      3.129537
  C      -2.949540      0.296351      2.666618
  C      -3.838947      0.470139      1.433279
  C      -3.408510     -0.477934      0.312874
  C      -3.365124     -1.930593      0.798150
  C      -7.278614     -4.341064      3.545530
  C      -7.756717     -5.487185      4.478481
  C      -6.916020     -5.703448      5.734367
  C      -7.197514     -7.020579      6.465281
  C      -8.602101     -7.074419      7.035495
  Cl     -8.882399     -8.601326      7.973179
  C      -7.361672     -3.004354      4.302359
  C      -7.048874     -1.796581      3.416101
  C      -7.993101     -1.719922      2.214835
  C      -8.009261     -3.046365      1.450114
  C      -8.312378     -4.213012      2.391508
  C      -2.521383     -5.296608      6.480072
  C      -3.682091     -5.377229      7.499170
  C      -3.357073     -5.106618      8.967584
  C      -4.620370     -5.110972      9.827828
  C      -4.384170     -4.829595     11.298646
  Cl     -3.404863     -6.134317     12.099458
  C      -1.415222     -6.317299      6.841841
  C      -0.148955     -6.109705      6.009555
  C       0.512045     -4.749463      6.336048
  C      -0.455747     -3.827841      7.087533
  C      -1.862640     -3.878925      6.488122
  H      -0.725719     -2.461832      0.792450
  H      -0.886439     -0.839150      1.420936
  H      -0.067546     -3.279914      3.087680
  H      -0.205636     -1.642472      3.712143
  H       1.619894     -2.297930      1.335893
  H       1.619480     -0.837285      2.327969
  H       2.313118     -2.316980      4.329912
  H       3.519634     -2.166846      3.015517
  H      -3.947352     -1.439347      3.435685
  H      -2.314846     -1.286573      4.032441
  H      -1.930318      0.654444      2.441346
  H      -3.317871      0.926706      3.491730
  H      -3.821509      1.514908      1.084625
  H      -4.883875      0.244255      1.712322
  H      -2.417118     -0.175451     -0.065228
  H      -4.099307     -0.398736     -0.542124
  H      -3.027861     -2.583628     -0.021914
  H      -4.386318     -2.252793      1.067290
  H      -8.803029     -5.270342      4.752303
  H      -7.790671     -6.427325      3.899551
  H      -7.049337     -4.862231      6.433894
  H      -5.848703     -5.690121      5.460994
  H      -6.476566     -7.143527      7.288758
  H      -7.051079     -7.871615      5.779576
  H      -9.372735     -7.059360      6.256180
  H      -8.784929     -6.250299      7.737181
  H      -6.713846     -3.034613      5.184808
  H      -8.397981     -2.916072      4.673127
  H      -7.105965     -0.868582      4.008489
  H      -6.013315     -1.876968      3.047188
  H      -7.701801     -0.892902      1.547347
  H      -9.015526     -1.497482      2.569641
  H      -7.025988     -3.199495      0.972968
  H      -8.755056     -3.012765      0.639938
  H      -8.417961     -5.156385      1.836600
  H      -9.291757     -4.038827      2.868827
  H      -4.439730     -4.655221      7.155108
  H      -4.139370     -6.379370      7.417608
  H      -2.658515     -5.860059      9.362433
  H      -2.856850     -4.128382      9.073430
  H      -5.149724     -6.072188      9.719883
  H      -5.314362     -4.330843      9.464903
  H      -3.819202     -3.901035     11.451263
  H      -5.322679     -4.780737     11.862816
  H      -1.789899     -7.346022      6.760015
  H      -1.168358     -6.186364      7.905884
  H      -0.415732     -6.140984      4.941261
  H       0.558054     -6.936211      6.177559
  H       1.422968     -4.897821      6.936403
  H       0.831857     -4.263993      5.402214
  H      -0.087288     -2.789865      7.061445
  H      -0.495296     -4.107617      8.152724
  H      -2.504486     -3.179185      7.043808
  H      -1.812312     -3.517846      5.447989
  N      -4.481506     -2.882702      5.242033
  H      -5.098895     -2.094169      5.047589
  H      -3.744029     -2.527314      5.849818
113
Coordinates from ORCA-job /scratch/magstr/orcajob__5668097-CB3I/orca E -7160.860366219687
  N      -2.671732     -3.566094      2.529964
  C      -2.004714     -4.535378      1.646928
  C      -2.232151     -5.957659      2.127833
  N      -3.631224     -6.095499      2.561284
  C      -4.589450     -6.013427      1.452530
  C      -5.961384     -5.655329      1.985327
  N      -5.897744     -4.621532      3.030024
  Mo     -4.030360     -4.305503      3.832955
  N      -3.113072     -5.575082      5.128707
  C      -3.136248     -6.994594      4.778264
  C      -3.876413     -7.227586      3.468324
  H      -3.630722     -7.609064      5.556740
  H      -2.111786     -7.402814      4.684554
  H      -4.959200     -7.266864      3.645269
  H      -3.568813     -8.187182      3.010044
  H      -6.550910     -5.316508      1.116814
  H      -6.471288     -6.567554      2.353189
  H      -4.240570     -5.219277      0.780143
  H      -4.625317     -6.958244      0.876890
  H      -0.912363     -4.382866      1.615188
  H      -2.348138     -4.429907      0.599188
  H      -1.600153     -6.152844      3.002617
  H      -1.976061     -6.691210      1.340162
  C      -2.479954     -2.161414      2.052732
  C      -0.993297     -1.897753      1.701586
  C       0.016888     -2.221246      2.801190
  C       1.452125     -1.929297      2.361274
  C       2.513337     -2.520041      3.269851
  Cl      2.586514     -4.330250      3.119480
  C      -2.931122     -1.162294      3.129423
  C      -2.949643      0.296417      2.666674
  C      -3.838997      0.470281      1.433310
  C      -3.408385     -0.477623      0.312836
  C      -3.365031     -1.930354      0.797881
  C      -7.278696     -4.340966      3.545644
  C      -7.756815     -5.486960      4.478699
  C      -6.916161     -5.703084      5.734650
  C      -7.197476     -7.020311      6.465474
  C      -8.602273     -7.074808      7.035077
  Cl     -8.882344     -8.602054      7.972311
  C      -7.361610     -3.004154      4.302280
  C      -7.048714     -1.796549      3.415845
  C      -7.992970     -1.719954      2.214599
  C      -8.009208     -3.046498      1.450048
  C      -8.312475     -4.212977      2.391598
  C      -2.521212     -5.296633      6.480085
  C      -3.681884     -5.377487      7.499213
  C      -3.356840     -5.106883      8.967644
  C      -4.620187     -5.110926      9.827828
  C      -4.384016     -4.829371     11.298612
  Cl     -3.405160     -6.134271     12.099699
  C      -1.414880     -6.317222      6.841718
  C      -0.148743     -6.109150      6.009382
  C       0.512176     -4.749034      6.336524
  C      -0.455901     -3.827592      7.087892
  C      -1.862661     -3.878876      6.488244
  H      -0.725707     -2.461497      0.792415
  H      -0.886275     -0.839027      1.421554
  H      -0.067897     -3.280451      3.087577
  H      -0.205712     -1.643134      3.712394
  H       1.619730     -2.298691      1.336118
  H       1.619327     -0.837903      2.327994
  H       2.312751     -2.317772      4.330174
  H       3.519447     -2.167485      3.015973
  H      -3.947613     -1.439291      3.435429
  H      -2.315154     -1.286791      4.032368
  H      -1.930408      0.654499      2.441469
  H      -3.318014      0.926652      3.491857
  H      -3.821717      1.515090      1.084784
  H      -4.883888      0.244141      1.712290
  H      -2.416981     -0.175009     -0.065157
  H      -4.099083     -0.398389     -0.542242
  H      -3.027584     -2.583243     -0.022215
  H      -4.386272     -2.252595      1.066807
  H      -8.803159     -5.270142      4.752390
  H      -7.790565     -6.427180      3.899894
  H      -7.049493     -4.861872      6.434164
  H      -5.848840     -5.689791      5.461265
  H      -6.476827     -7.142926      7.289266
  H      -7.050335     -7.871293      5.779854
  H      -9.372594     -7.059894      6.255453
  H      -8.785751     -6.250962      7.736914
  H      -6.713753     -3.034397      5.184709
  H      -8.397896     -2.915731      4.673076
  H      -7.105731     -0.868487      4.008146
  H      -6.013172     -1.877086      3.046939
  H      -7.701671     -0.893016      1.547014
  H      -9.015366     -1.497450      2.569449
  H      -7.025883     -3.199778      0.973054
  H      -8.754927     -3.012949      0.639802
  H      -8.418142     -5.156426      1.836844
  H      -9.291818     -4.038596      2.868923
  H      -4.439690     -4.655639      7.155205
  H      -4.138936     -6.379735      7.417673
  H      -2.658536     -5.860561      9.362487
  H      -2.856339     -4.128796      9.073480
  H      -5.149613     -6.072108      9.719943
  H      -5.314071     -4.330774      9.464747
  H      -3.818715     -3.900991     11.451085
  H      -5.322546     -4.780080     11.862706
  H      -1.789391     -7.345987      6.759701
  H      -1.168073     -6.186431      7.905792
  H      -0.415795     -6.139815      4.941129
  H       0.558425     -6.935581      6.176619
  H       1.422817     -4.897644      6.937246
  H       0.832413     -4.263344      5.402960
  H      -0.087579     -2.789564      7.061939
  H      -0.495522     -4.107451      8.153056
  H      -2.504805     -3.179289      7.043783
  H      -1.812219     -3.517738      5.448136
  N      -4.481429     -2.882741      5.241894
  H      -5.098741     -2.094141      5.047428
  H      -3.743933     -2.527340      5.849659
