98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7259.831056641669
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  H      -3.795880     -2.050584      5.103268
  H      -5.050184     -2.834205      5.782778
  H      -5.246539     -2.058782      4.365302
  N      -4.645434     -4.815217      5.851938
  N      -5.038954     -5.080370      7.190308
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7259.908241093770
  N      -3.618591     -3.537566      2.167066
  C      -3.140123     -4.416299      1.113791
  C      -2.629461     -5.721963      1.724388
  N      -3.504063     -6.139856      2.825232
  C      -4.737626     -6.762898      2.331386
  C      -5.860280     -6.620255      3.361341
  N      -5.841048     -5.276771      3.908485
  Mo     -4.070594     -4.401737      3.873164
  N      -2.501589     -4.886734      5.012341
  C      -1.879927     -6.152425      4.666887
  C      -2.798857     -6.993982      3.780843
  H      -1.647044     -6.753548      5.559867
  H      -0.918812     -5.989053      4.137918
  H      -3.550880     -7.464612      4.420232
  H      -2.226876     -7.785499      3.268720
  H      -6.809976     -6.849589      2.853766
  H      -5.737014     -7.378967      4.158461
  H      -5.041128     -6.211638      1.435170
  H      -4.570888     -7.819196      2.063334
  H      -2.310997     -3.970725      0.544175
  H      -3.945572     -4.633301      0.384140
  H      -1.639549     -5.529301      2.148745
  H      -2.540016     -6.510470      0.959254
  C      -3.907179     -1.760403      0.401986
  C      -3.610761     -2.128343      1.863468
  C      -2.290494     -1.421603      2.339188
  C      -1.057084     -2.048138      1.773479
  C      -0.463556     -3.135515      2.422038
  C       0.659066     -3.749865      1.889358
  C       1.224673     -3.291626      0.699793
  C       2.445596     -3.942314      0.143150
  Cl      3.943152     -3.169263      0.825318
  C       0.647462     -2.194916      0.061641
  C      -0.477702     -1.583172      0.591481
  C      -7.946911     -5.643495      5.213288
  C      -7.129416     -4.747386      4.269014
  C      -7.974822     -4.380074      3.001746
  C      -9.026288     -3.363589      3.309897
  C     -10.344790     -3.731640      3.581701
  C     -11.299614     -2.779068      3.903024
  C     -10.963750     -1.426719      3.959307
  C     -11.988835     -0.402558      4.316130
  Cl    -12.060403     -0.184461      6.118871
  C      -9.645997     -1.052916      3.694169
  C      -8.695559     -2.007898      3.372699
  C      -0.437333     -4.566927      6.424790
  C      -1.931844     -4.282698      6.206912
  C      -2.730031     -4.628999      7.511559
  C      -3.064099     -6.095144      7.641763
  C      -2.260095     -6.919877      8.431631
  C      -2.509849     -8.278539      8.548920
  C      -3.583852     -8.862235      7.880741
  C      -3.830588    -10.330668      7.978302
  Cl     -2.985186    -11.195455      6.619354
  C      -4.400430     -8.059204      7.086005
  C      -4.174648     -6.688990      6.950992
  H      -4.813971     -2.266506      0.065611
  H      -4.064910     -0.683867      0.319387
  H      -3.087426     -2.039383     -0.260220
  H      -4.413436     -1.677051      2.468598
  H      -2.345846     -0.364724      2.061890
  H      -2.262235     -1.506238      3.430718
  H      -0.910617     -3.499591      3.342292
  H       1.114613     -4.593814      2.396270
  H       2.522516     -3.821875     -0.938268
  H       2.510344     -4.996192      0.418032
  H       1.086418     -1.819596     -0.856560
  H      -0.910553     -0.729402      0.081594
  H      -8.847116     -5.118393      5.535900
  H      -8.244055     -6.571101      4.720894
  H      -7.355383     -5.893314      6.095529
  H      -6.936863     -3.803505      4.799065
  H      -7.268767     -3.978844      2.265869
  H      -8.433576     -5.285743      2.594909
  H     -10.628941     -4.777061      3.533455
  H     -12.319642     -3.084963      4.109019
  H     -11.748151      0.581413      3.911656
  H     -12.994185     -0.703598      4.018507
  H      -9.370643     -0.004665      3.734382
  H      -7.678062     -1.703680      3.149415
  H      -0.059290     -3.932857      7.228149
  H       0.130151     -4.342521      5.521586
  H      -0.261232     -5.608164      6.696200
  H      -2.031605     -3.189690      6.095526
  H      -3.650194     -4.061184      7.448707
  H      -2.162867     -4.280629      8.381592
  H      -1.421913     -6.488256      8.968497
  H      -1.865836     -8.895567      9.166557
  H      -4.886459    -10.582596      7.870086
  H      -3.425377    -10.761318      8.895040
  H      -5.232300     -8.520737      6.561871
  H      -4.821671     -6.059819      6.294240
  N      -4.635712     -2.587208      4.882064
  H      -3.836947     -1.986213      5.097845
  H      -5.100957     -2.769261      5.773349
  H      -5.281403     -2.009121      4.336810
  N      -4.690568     -4.823744      5.882248
  N      -5.086609     -5.083723      7.197018
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7259.967135450510
  N      -3.622373     -3.528664      2.182973
  C      -3.137172     -4.406023      1.120830
  C      -2.623117     -5.711764      1.725683
  N      -3.504484     -6.136793      2.829610
  C      -4.745561     -6.759227      2.324588
  C      -5.879163     -6.623143      3.341280
  N      -5.868545     -5.278328      3.897478
  Mo     -4.082159     -4.395015      3.896829
  N      -2.480399     -4.887921      5.033319
  C      -1.869343     -6.160961      4.666696
  C      -2.793661     -6.999396      3.785412
  H      -1.629852     -6.768466      5.554122
  H      -0.912650     -5.998486      4.127435
  H      -3.544188     -7.476417      4.425077
  H      -2.221705     -7.787448      3.265811
  H      -6.822581     -6.850280      2.818452
  H      -5.767742     -7.387197      4.137039
  H      -5.042559     -6.200719      1.428515
  H      -4.574045     -7.813980      2.049942
  H      -2.308044     -3.956421      0.553001
  H      -3.941630     -4.621313      0.388989
  H      -1.631337     -5.520770      2.152333
  H      -2.531937     -6.497966      0.957194
  C      -3.920764     -1.744646      0.422272
  C      -3.618146     -2.110192      1.882738
  C      -2.298088     -1.400645      2.357601
  C      -1.064207     -2.024430      1.780670
  C      -0.455591     -3.116567      2.416076
  C       0.664410     -3.725014      1.860518
  C       1.212745     -3.256663      0.663454
  C       2.426482     -3.905025      0.087658
  Cl      3.941866     -3.141208      0.750102
  C       0.623223     -2.154489      0.039081
  C      -0.499539     -1.548596      0.590872
  C      -7.994264     -5.644047      5.173189
  C      -7.164676     -4.742570      4.245505
  C      -7.992271     -4.360090      2.969481
  C      -9.047108     -3.340410      3.269571
  C     -10.375147     -3.705219      3.519974
  C     -11.333650     -2.748142      3.835250
  C     -10.992532     -1.394069      3.906942
  C     -12.018925     -0.367426      4.256531
  Cl    -12.123449     -0.153956      6.062423
  C      -9.666162     -1.022917      3.662986
  C      -8.711810     -1.982179      3.347496
  C      -0.369333     -4.627782      6.404699
  C      -1.864914     -4.316891      6.234215
  C      -2.640071     -4.682680      7.544276
  C      -3.017317     -6.149210      7.674126
  C      -2.210013     -6.972787      8.467652
  C      -2.466208     -8.331989      8.620698
  C      -3.556423     -8.921738      7.979643
  C      -3.811454    -10.387505      8.112100
  Cl     -2.993415    -11.300889      6.761150
  C      -4.378718     -8.126599      7.177538
  C      -4.160507     -6.748223      6.996747
  H      -4.829764     -2.254516      0.086270
  H      -4.082287     -0.665536      0.339607
  H      -3.100372     -2.021728     -0.245553
  H      -4.421905     -1.661000      2.489218
  H      -2.356908     -0.340644      2.082385
  H      -2.264396     -1.485451      3.451303
  H      -0.888468     -3.491266      3.342686
  H       1.132466     -4.574208      2.354139
  H       2.488606     -3.780781     -0.996237
  H       2.490132     -4.962323      0.358017
  H       1.049405     -1.770734     -0.885815
  H      -0.944271     -0.690580      0.090956
  H      -8.900384     -5.119177      5.490512
  H      -8.288476     -6.569927      4.667819
  H      -7.413198     -5.903054      6.063163
  H      -6.976733     -3.802301      4.785780
  H      -7.273965     -3.954739      2.244850
  H      -8.449233     -5.263192      2.547417
  H     -10.663448     -4.752594      3.459610
  H     -12.361244     -3.052266      4.024604
  H     -11.767765      0.619611      3.860604
  H     -13.022562     -0.662197      3.940234
  H      -9.386405      0.027458      3.715106
  H      -7.686580     -1.678453      3.140828
  H       0.037646     -4.017058      7.216190
  H       0.183197     -4.388702      5.492456
  H      -0.199619     -5.680268      6.647524
  H      -1.948116     -3.218408      6.152894
  H      -3.543338     -4.088147      7.504933
  H      -2.049844     -4.363305      8.413311
  H      -1.358470     -6.536022      8.986881
  H      -1.815000     -8.941801      9.244375
  H      -4.872644    -10.633960      8.025127
  H      -3.396414    -10.801653      9.034549
  H      -5.220148     -8.601310      6.671451
  H      -4.828735     -6.110708      6.325216
  N      -4.660714     -2.541685      4.881314
  H      -3.862814     -1.934942      5.097651
  H      -5.132535     -2.722133      5.773475
  H      -5.304181     -1.965819      4.325231
  N      -4.714089     -4.833675      5.911378
  N      -5.099555     -5.073699      7.178455
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.018562555003
  N      -3.625647     -3.522111      2.197798
  C      -3.135108     -4.394876      1.127169
  C      -2.617752     -5.701043      1.724980
  N      -3.503579     -6.134272      2.829681
  C      -4.749250     -6.755022      2.313298
  C      -5.892859     -6.627023      3.317399
  N      -5.891155     -5.283486      3.883603
  Mo     -4.091531     -4.392624      3.917059
  N      -2.460890     -4.891864      5.047684
  C      -1.859115     -6.169557      4.661050
  C      -2.787970     -7.004510      3.783306
  H      -1.613068     -6.783755      5.542381
  H      -0.906929     -6.006167      4.113095
  H      -3.536945     -7.488215      4.421955
  H      -2.215742     -7.788115      3.255814
  H      -6.829955     -6.851438      2.780278
  H      -5.791946     -7.397047      4.110129
  H      -5.039500     -6.188641      1.418610
  H      -4.572461     -7.807374      2.030953
  H      -2.306584     -3.940127      0.561715
  H      -3.938650     -4.607532      0.393370
  H      -1.625138     -5.512148      2.153997
  H      -2.525009     -6.484064      0.952824
  C      -3.934454     -1.732547      0.443361
  C      -3.624819     -2.096839      1.902057
  C      -2.304724     -1.386463      2.375829
  C      -1.070768     -2.005757      1.788376
  C      -0.450314     -3.101676      2.410677
  C       0.666359     -3.703815      1.835803
  C       1.200157     -3.225559      0.633912
  C       2.407567     -3.870688      0.041007
  Cl      3.937324     -3.115218      0.687542
  C       0.600732     -2.118648      0.023199
  C      -0.519036     -1.519226      0.593792
  C      -8.031947     -5.649993      5.132626
  C      -7.191722     -4.742395      4.221539
  C      -8.003452     -4.343008      2.939947
  C      -9.059770     -3.320955      3.235910
  C     -10.394826     -3.682302      3.467146
  C     -11.354844     -2.722408      3.779859
  C     -11.008741     -1.368363      3.868305
  C     -12.035000     -0.340184      4.214647
  Cl    -12.166757     -0.135547      6.023190
  C      -9.675977     -1.000190      3.643268
  C      -8.719973     -1.962191      3.330296
  C      -0.314844     -4.678010      6.382707
  C      -1.810173     -4.348254      6.249863
  C      -2.568643     -4.731108      7.560933
  C      -2.984414     -6.194552      7.693928
  C      -2.176078     -7.011570      8.496180
  C      -2.436397     -8.367856      8.687485
  C      -3.538280     -8.963634      8.071581
  C      -3.803018    -10.424325      8.240689
  Cl     -3.007290    -11.386936      6.904815
  C      -4.361494     -8.178114      7.257749
  C      -4.149544     -6.799066      7.030875
  H      -4.845160     -2.245055      0.108841
  H      -4.099174     -0.651764      0.361193
  H      -3.115056     -2.007477     -0.230138
  H      -4.428617     -1.649976      2.510623
  H      -2.366656     -0.323920      2.104041
  H      -2.265581     -1.473086      3.470692
  H      -0.871034     -3.486621      3.341175
  H       1.144130     -4.557492      2.316791
  H       2.457206     -3.741567     -1.044202
  H       2.470891     -4.930828      0.305599
  H       1.015756     -1.726610     -0.905864
  H      -0.973476     -0.657666      0.104048
  H      -8.942358     -5.126094      5.446751
  H      -8.324002     -6.572149      4.614278
  H      -7.460596     -5.919759      6.027944
  H      -7.006906     -3.806715      4.772767
  H      -7.274935     -3.933164      2.226297
  H      -8.459160     -5.241897      2.502857
  H     -10.686960     -4.730099      3.393664
  H     -12.388043     -3.024488      3.954245
  H     -11.774640      0.649941      3.829018
  H     -13.036892     -0.627712      3.882262
  H      -9.392036      0.050714      3.708308
  H      -7.689026     -1.659387      3.138565
  H       0.113579     -4.086372      7.200113
  H       0.226016     -4.425871      5.464612
  H      -0.149067     -5.738292      6.602249
  H      -1.879685     -3.246454      6.192970
  H      -3.456908     -4.113576      7.541170
  H      -1.961170     -4.436270      8.428777
  H      -1.315367     -6.567446      8.998933
  H      -1.780664     -8.967204      9.320407
  H      -4.868252    -10.664241      8.170510
  H      -3.382436    -10.820298      9.170107
  H      -5.209711     -8.664460      6.768358
  H      -4.828598     -6.161908      6.349737
  N      -4.685869     -2.511004      4.887992
  H      -3.890726     -1.899809      5.106706
  H      -5.162665     -2.692827      5.779364
  H      -5.327353     -1.937123      4.325894
  N      -4.732465     -4.848312      5.932519
  N      -5.107746     -5.051638      7.138342
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.062387392269
  N      -3.629785     -3.518297      2.210723
  C      -3.136190     -4.384186      1.131288
  C      -2.615237     -5.690746      1.720949
  N      -3.503212     -6.132223      2.825592
  C      -4.751667     -6.749862      2.298445
  C      -5.904047     -6.629795      3.291057
  N      -5.910151     -5.289087      3.867178
  Mo     -4.099136     -4.393110      3.934063
  N      -2.443178     -4.898705      5.055397
  C      -1.849572     -6.178961      4.649624
  C      -2.783401     -7.009572      3.774846
  H      -1.597379     -6.800708      5.524180
  H      -0.901566     -6.013906      4.094268
  H      -3.530780     -7.499671      4.411852
  H      -2.211428     -7.788555      3.238947
  H      -6.835220     -6.850544      2.740765
  H      -5.813063     -7.406314      4.079744
  H      -5.035041     -6.175250      1.405919
  H      -4.570178     -7.799465      2.007633
  H      -2.309175     -3.923830      0.567574
  H      -3.939618     -4.593735      0.396302
  H      -1.621918     -5.504427      2.151315
  H      -2.521975     -6.470321      0.944920
  C      -3.950287     -1.724553      0.463657
  C      -3.632160     -2.088058      1.920138
  C      -2.311634     -1.377536      2.391986
  C      -1.077043     -1.990307      1.795449
  C      -0.446720     -3.088198      2.406550
  C       0.666858     -3.683985      1.816432
  C       1.188531     -3.197276      0.611289
  C       2.390770     -3.838791      0.004067
  Cl      3.931957     -3.089643      0.637297
  C       0.580750     -2.087101      0.012379
  C      -0.536339     -1.494288      0.598010
  C      -8.063365     -5.657258      5.090752
  C      -7.213043     -4.743131      4.196402
  C      -8.010663     -4.325591      2.911456
  C      -9.067227     -3.301785      3.206107
  C     -10.407585     -3.659465      3.419996
  C     -11.367626     -2.697907      3.732779
  C     -11.016722     -1.345139      3.838884
  C     -12.041897     -0.316037      4.184980
  Cl    -12.196521     -0.123243      5.995927
  C      -9.679093     -0.980249      3.630878
  C      -8.722995     -1.943919      3.317810
  C      -0.272090     -4.715631      6.361930
  C      -1.767662     -4.377103      6.257062
  C      -2.514242     -4.777936      7.567633
  C      -2.958231     -6.238331      7.708254
  C      -2.149005     -7.044049      8.522474
  C      -2.411154     -8.395245      8.752666
  C      -3.521639     -8.997868      8.160426
  C      -3.796211    -10.451699      8.366448
  Cl     -3.019217    -11.461894      7.049921
  C      -4.343932     -8.223954      7.332583
  C      -4.136122     -6.850776      7.061787
  H      -4.862633     -2.239148      0.132104
  H      -4.117901     -0.642667      0.382092
  H      -3.133344     -1.997320     -0.216030
  H      -4.435019     -1.643380      2.531700
  H      -2.377024     -0.312898      2.124117
  H      -2.267019     -1.466586      3.487432
  H      -0.857269     -3.482097      3.339532
  H       1.152486     -4.540893      2.286831
  H       2.429981     -3.705399     -1.081863
  H       2.454559     -4.901113      0.263259
  H       0.986279     -1.687834     -0.919447
  H      -0.999121     -0.630413      0.117087
  H      -8.977076     -5.134747      5.402882
  H      -8.353782     -6.574284      4.559286
  H      -7.501607     -5.939086      5.989955
  H      -7.030459     -3.812749      4.758992
  H      -7.273381     -3.911045      2.208461
  H      -8.465449     -5.219163      2.459495
  H     -10.703378     -4.706690      3.332744
  H     -12.405200     -2.997726      3.893589
  H     -11.773362      0.677193      3.810775
  H     -13.042159     -0.595570      3.838486
  H      -9.391088      0.070159      3.709483
  H      -7.687599     -1.642359      3.139594
  H       0.169495     -4.138482      7.184724
  H       0.259987     -4.449900      5.440901
  H      -0.105221     -5.780882      6.562317
  H      -1.829289     -3.273423      6.220312
  H      -3.392563     -4.143702      7.564547
  H      -1.895138     -4.501185      8.434292
  H      -1.282374     -6.590402      9.009652
  H      -1.752071     -8.981632      9.396558
  H      -4.864606    -10.684953      8.310189
  H      -3.372417    -10.828459      9.303265
  H      -5.197394     -8.720599      6.858762
  H      -4.819310     -6.220865      6.373288
  N      -4.709043     -2.488207      4.896940
  H      -3.916538     -1.873841      5.117895
  H      -5.189859     -2.668912      5.787208
  H      -5.348704     -1.916491      4.330548
  N      -4.743700     -4.869289      5.946327
  N      -5.109567     -5.028132      7.090480
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.096650120620
  N      -3.636613     -3.516940      2.223603
  C      -3.142245     -4.374936      1.135681
  C      -2.616943     -5.681171      1.717289
  N      -3.505002     -6.130132      2.821583
  C      -4.754331     -6.743749      2.283855
  C      -5.914600     -6.630046      3.265185
  N      -5.927073     -5.292757      3.849539
  Mo     -4.106551     -4.394246      3.951155
  N      -2.428442     -4.906787      5.060305
  C      -1.841977     -6.187897      4.637007
  C      -2.781790     -7.013486      3.765344
  H      -1.584450     -6.817779      5.504563
  H      -0.897439     -6.021262      4.075796
  H      -3.527924     -7.508903      4.400390
  H      -2.210903     -7.788325      3.221076
  H      -6.839992     -6.846528      2.702335
  H      -5.833996     -7.412795      4.049821
  H      -5.029917     -6.161368      1.393417
  H      -4.568629     -7.790552      1.984714
  H      -2.317824     -3.908812      0.572510
  H      -3.946360     -4.581826      0.400507
  H      -1.622954     -5.497456      2.147800
  H      -2.524204     -6.457933      0.938012
  C      -3.970999     -1.722551      0.482538
  C      -3.642105     -2.083527      1.936763
  C      -2.320622     -1.372963      2.404334
  C      -1.084728     -1.977729      1.800559
  C      -0.445873     -3.075178      2.403868
  C       0.664950     -3.665627      1.802748
  C       1.176411     -3.173554      0.594650
  C       2.374352     -3.812044     -0.024018
  Cl      3.924886     -3.066591      0.596507
  C       0.561330     -2.062165      0.004250
  C      -0.553500     -1.475038      0.600956
  C      -8.091712     -5.661601      5.047169
  C      -7.230651     -4.741651      4.169736
  C      -8.014288     -4.305513      2.882305
  C      -9.070182     -3.280106      3.176337
  C     -10.414789     -3.633570      3.373525
  C     -11.373818     -2.670904      3.687274
  C     -11.018103     -1.320408      3.811326
  C     -12.041560     -0.290538      4.158234
  Cl    -12.216970     -0.110856      5.971237
  C      -9.676529     -0.959412      3.619561
  C      -8.721422     -1.924272      3.305525
  C      -0.241059     -4.740541      6.344982
  C      -1.737912     -4.402414      6.261353
  C      -2.473583     -4.824325      7.573258
  C      -2.932825     -6.283426      7.722768
  C      -2.119861     -7.075640      8.547073
  C      -2.380177     -8.421246      8.811988
  C      -3.497279     -9.031479      8.241911
  C      -3.779247    -10.478107      8.480341
  Cl     -3.018790    -11.528844      7.181848
  C      -4.319819     -8.269363      7.402510
  C      -4.115011     -6.906239      7.096151
  H      -4.885219     -2.239220      0.156645
  H      -4.141221     -0.640112      0.400046
  H      -3.158291     -1.994212     -0.204040
  H      -4.442737     -1.639863      2.551834
  H      -2.390086     -0.306896      2.139544
  H      -2.270059     -1.463447      3.500008
  H      -0.847866     -3.475517      3.338887
  H       1.156887     -4.524045      2.265812
  H       2.404487     -3.676538     -1.110448
  H       2.439527     -4.875663      0.231476
  H       0.958686     -1.658016     -0.929921
  H      -1.023651     -0.610638      0.126325
  H      -9.008123     -5.140408      5.357134
  H      -8.380786     -6.572665      4.502952
  H      -7.540232     -5.956021      5.949731
  H      -7.049786     -3.816916      4.743596
  H      -7.268677     -3.886787      2.190014
  H      -8.468126     -5.193035      2.415682
  H     -10.714187     -4.679389      3.272344
  H     -12.414980     -2.967982      3.835014
  H     -11.765296      0.705522      3.795968
  H     -13.040099     -0.561425      3.798648
  H      -9.384442      0.089633      3.711857
  H      -7.682398     -1.624500      3.140255
  H       0.207119     -4.174238      7.173147
  H       0.283723     -4.459730      5.423046
  H      -0.067812     -5.808586      6.528790
  H      -1.797930     -3.297971      6.241951
  H      -3.347562     -4.180393      7.589267
  H      -1.845143     -4.560178      8.437537
  H      -1.249550     -6.611393      9.019242
  H      -1.716654     -8.993938      9.464803
  H      -4.849864    -10.706099      8.436731
  H      -3.351970    -10.837357      9.422864
  H      -5.177420     -8.774248      6.942489
  H      -4.799455     -6.290740      6.404198
  N      -4.732620     -2.469466      4.909321
  H      -3.942817     -1.852639      5.132246
  H      -5.217124     -2.646739      5.798785
  H      -5.370595     -1.900677      4.339277
  N      -4.749697     -4.890587      5.956734
  N      -5.109663     -5.008162      7.054905
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.123536046726
  N      -3.647156     -3.518664      2.237986
  C      -3.153805     -4.369524      1.143247
  C      -2.623580     -5.674298      1.718632
  N      -3.510461     -6.128899      2.822546
  C      -4.758761     -6.738449      2.274450
  C      -5.926190     -6.627704      3.244433
  N      -5.943053     -5.293268      3.833231
  Mo     -4.115422     -4.395179      3.970732
  N      -2.418939     -4.914487      5.066175
  C      -1.838475     -6.195463      4.629074
  C      -2.785111     -7.016365      3.761439
  H      -1.576858     -6.832750      5.490535
  H      -0.896373     -6.028258      4.063833
  H      -3.530729     -7.515008      4.394835
  H      -2.216201     -7.788474      3.210141
  H      -6.845986     -6.840034      2.669941
  H      -5.856797     -7.415020      4.026300
  H      -5.025317     -6.150153      1.384963
  H      -4.569420     -7.782897      1.968737
  H      -2.332779     -3.898130      0.579298
  H      -3.959071     -4.575053      0.408801
  H      -1.629008     -5.492567      2.148299
  H      -2.532028     -6.449852      0.937728
  C      -3.997139     -1.727758      0.499879
  C      -3.655751     -2.083659      1.952116
  C      -2.333107     -1.372590      2.412791
  C      -1.095314     -1.968765      1.803963
  C      -0.448975     -3.063325      2.403746
  C       0.659551     -3.650316      1.795827
  C       1.162424     -3.156910      0.584288
  C       2.356672     -3.793749     -0.042883
  Cl      3.914758     -3.049138      0.564577
  C       0.540949     -2.046504     -0.001752
  C      -0.572103     -1.463225      0.602024
  C      -8.118897     -5.658920      5.004891
  C      -7.245821     -4.735808      4.143222
  C      -8.014620     -4.282564      2.852920
  C      -9.068963     -3.254881      3.144763
  C     -10.417211     -3.603170      3.325768
  C     -11.374475     -2.639069      3.639388
  C     -11.013725     -1.291449      3.779717
  C     -12.034987     -0.260203      4.126295
  Cl    -12.229990     -0.092027      5.940629
  C      -9.668704     -0.935342      3.603483
  C      -8.715372     -1.901778      3.289602
  C      -0.223204     -4.751591      6.334431
  C      -1.722552     -4.421961      6.267435
  C      -2.444677     -4.867504      7.583990
  C      -2.903833     -6.327781      7.739709
  C      -2.082047     -7.107785      8.567311
  C      -2.335608     -8.449572      8.856670
  C      -3.457724     -9.067770      8.306001
  C      -3.741511    -10.509122      8.566519
  Cl     -2.995285    -11.586328      7.278079
  C      -4.284512     -8.315113      7.462163
  C      -4.083269     -6.961789      7.134885
  H      -4.913407     -2.246733      0.182268
  H      -4.169704     -0.645296      0.414353
  H      -3.190094     -1.999750     -0.193891
  H      -4.453129     -1.639438      2.570665
  H      -2.407306     -0.305862      2.149484
  H      -2.276261     -1.462536      3.508507
  H      -0.843860     -3.466775      3.340971
  H       1.156364     -4.508358      2.255495
  H       2.378735     -3.659114     -1.129829
  H       2.424079     -4.857695      0.211459
  H       0.931364     -1.640631     -0.938480
  H      -1.048727     -0.600253      0.130443
  H      -9.037346     -5.137965      5.311352
  H      -8.407210     -6.564248      4.449839
  H      -7.578311     -5.964716      5.910908
  H      -7.066066     -3.816351      4.726950
  H      -7.260496     -3.861526      2.171037
  H      -8.467483     -5.164036      2.372944
  H     -10.720301     -4.647015      3.212027
  H     -12.418720     -2.932590      3.774514
  H     -11.751098      0.737872      3.774992
  H     -13.031645     -0.522321      3.754538
  H      -9.372389      0.111741      3.708053
  H      -7.673255     -1.604712      3.136722
  H       0.226767     -4.192666      7.167482
  H       0.294473     -4.454655      5.412635
  H      -0.038735     -5.820530      6.504066
  H      -1.787299     -3.317714      6.262635
  H      -3.319800     -4.222025      7.624851
  H      -1.806560     -4.610830      8.443373
  H      -1.209602     -6.633379      9.025776
  H      -1.664828     -9.010483      9.512655
  H      -4.813157    -10.735267      8.535170
  H      -3.308214    -10.856101      9.510997
  H      -5.145050     -8.825772      7.012978
  H      -4.769895     -6.365884      6.445796
  N      -4.758289     -2.453358      4.924870
  H      -3.971284     -1.834314      5.149466
  H      -5.246399     -2.626253      5.813757
  H      -5.394715     -1.888418      4.350953
  N      -4.753857     -4.906600      5.967428
  N      -5.114103     -4.993864      7.047741
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.145628616277
  N      -3.660131     -3.523257      2.254152
  C      -3.168572     -4.367655      1.154275
  C      -2.633210     -5.670544      1.725045
  N      -3.518383     -6.129749      2.828417
  C      -4.764377     -6.735923      2.270736
  C      -5.938358     -6.625071      3.230108
  N      -5.957762     -5.292504      3.819486
  Mo     -4.125630     -4.397361      3.992337
  N      -2.413240     -4.922040      5.072270
  C      -1.837427     -6.201943      4.625491
  C      -2.791383     -7.019529      3.763183
  H      -1.571878     -6.844922      5.482202
  H      -0.897303     -6.034864      4.057139
  H      -3.536532     -7.519816      4.395746
  H      -2.224968     -7.790134      3.206331
  H      -6.853040     -6.833936      2.645532
  H      -5.880241     -7.415013      4.010696
  H      -5.021743     -6.143924      1.381090
  H      -4.571822     -7.778559      1.960471
  H      -2.351226     -3.891277      0.589092
  H      -3.974951     -4.572773      0.420804
  H      -1.638267     -5.489838      2.153532
  H      -2.542739     -6.446122      0.943816
  C      -4.026159     -1.735674      0.518336
  C      -3.672058     -2.087412      1.968364
  C      -2.348497     -1.376140      2.421549
  C      -1.108942     -1.963645      1.808248
  C      -0.456410     -3.055183      2.405946
  C       0.650127     -3.639898      1.793267
  C       1.145872     -3.146389      0.578663
  C       2.336618     -3.782054     -0.055859
  Cl      3.900677     -3.037460      0.539805
  C       0.519147     -2.037281     -0.004409
  C      -0.592338     -1.456628      0.604389
  C      -8.144470     -5.650223      4.967317
  C      -7.258458     -4.727444      4.119005
  C      -8.012035     -4.259867      2.825084
  C      -9.063948     -3.228852      3.112631
  C     -10.415459     -3.571068      3.278802
  C     -11.370407     -2.604664      3.590585
  C     -11.004337     -1.260013      3.744007
  C     -12.022981     -0.226379      4.088377
  Cl    -12.235587     -0.066526      5.903161
  C      -9.656158     -0.909736      3.581808
  C      -8.705172     -1.878653      3.269822
  C      -0.215185     -4.751824      6.327557
  C      -1.717889     -4.436297      6.274057
  C      -2.423475     -4.904618      7.596839
  C      -2.871375     -6.367208      7.755811
  C      -2.038281     -7.137455      8.582458
  C      -2.283198     -8.477021      8.887141
  C      -3.408835     -9.103160      8.352285
  C      -3.690648    -10.541129      8.626871
  Cl     -2.955373    -11.633698      7.342627
  C      -4.242093     -8.357938      7.508440
  C      -4.043390     -7.012181      7.171495
  H      -4.944441     -2.256485      0.209520
  H      -4.200750     -0.653447      0.430174
  H      -3.225398     -2.007847     -0.182788
  H      -4.465740     -1.642398      2.590717
  H      -2.427447     -0.308880      2.160135
  H      -2.285572     -1.465668      3.517077
  H      -0.845513     -3.460440      3.344910
  H       1.150372     -4.497132      2.251123
  H       2.351512     -3.648579     -1.143108
  H       2.406740     -4.846067      0.197472
  H       0.903858     -1.630777     -0.943250
  H      -1.074210     -0.595435      0.134750
  H      -9.064037     -5.127879      5.269033
  H      -8.433066     -6.550749      4.404293
  H      -7.614497     -5.965024      5.876800
  H      -7.078909     -3.812551      4.710449
  H      -7.249328     -3.838925      2.152639
  H      -8.464133     -5.135886      2.334004
  H     -10.722362     -4.612710      3.155030
  H     -12.417334     -2.893812      3.714219
  H     -11.731688      0.772709      3.746023
  H     -13.017812     -0.480189      3.706004
  H      -9.355463      0.135129      3.696073
  H      -7.660401     -1.585222      3.128079
  H       0.233974     -4.197263      7.164342
  H       0.294700     -4.439076      5.406106
  H      -0.016458     -5.820181      6.485511
  H      -1.792397     -3.333045      6.281093
  H      -3.302645     -4.264116      7.665401
  H      -1.775280     -4.650723      8.449324
  H      -1.165000     -6.654293      9.029726
  H      -1.604320     -9.028593      9.542577
  H      -4.762385    -10.768094      8.606349
  H      -3.250359    -10.880054      9.570979
  H      -5.104149     -8.872543      7.066799
  H      -4.732731     -6.439240      6.490070
  N      -4.786096     -2.441924      4.943378
  H      -4.001882     -1.820564      5.169531
  H      -5.277451     -2.611267      5.831599
  H      -5.421588     -1.881472      4.365361
  N      -4.757466     -4.919813      5.977036
  N      -5.122303     -4.983388      7.054761
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.163729120114
  N      -3.674165     -3.529823      2.271677
  C      -3.184967     -4.368432      1.167970
  C      -2.645116     -5.669896      1.735146
  N      -3.528659     -6.133269      2.837879
  C      -4.771975     -6.736842      2.272080
  C      -5.951794     -6.622979      3.222399
  N      -5.971692     -5.290850      3.808579
  Mo     -4.137105     -4.401608      4.014790
  N      -2.409975     -4.930307      5.076603
  C      -1.837889     -6.208537      4.623981
  C      -2.799958     -7.024334      3.768782
  H      -1.567738     -6.855047      5.477302
  H      -0.899835     -6.042461      4.052274
  H      -3.544133     -7.524905      4.401957
  H      -2.236845     -7.794676      3.207540
  H      -6.862269     -6.829255      2.629886
  H      -5.904386     -7.413623      4.003245
  H      -5.020930     -6.143420      1.381258
  H      -4.577001     -7.778357      1.959398
  H      -2.370966     -3.887604      0.601682
  H      -3.992265     -4.573288      0.435246
  H      -1.649953     -5.489497      2.162426
  H      -2.555491     -6.446200      0.954357
  C      -4.054838     -1.742440      0.539513
  C      -3.689092     -2.093304      1.986832
  C      -2.364838     -1.382704      2.433666
  C      -1.124106     -1.962023      1.815608
  C      -0.466998     -3.052026      2.410690
  C       0.637606     -3.635221      1.793723
  C       1.127602     -3.140946      0.577055
  C       2.314593     -3.775655     -0.064808
  Cl      3.883537     -3.032123      0.521440
  C       0.497184     -2.032050     -0.002507
  C      -0.612643     -1.453165      0.610679
  C      -8.168952     -5.636018      4.936041
  C      -7.269485     -4.717087      4.098072
  C      -8.008039     -4.238639      2.799645
  C      -9.056971     -3.203355      3.080774
  C     -10.411441     -3.539127      3.234091
  C     -11.363878     -2.569547      3.542298
  C     -10.992485     -1.227520      3.704936
  C     -12.008374     -0.190583      4.045165
  Cl    -12.235832     -0.035310      5.859574
  C      -9.641430     -0.883481      3.554656
  C      -8.692983     -1.855753      3.246342
  C      -0.213875     -4.743252      6.321899
  C      -1.720753     -4.446849      6.279258
  C      -2.407103     -4.935475      7.608392
  C      -2.835035     -6.400769      7.768690
  C      -1.990396     -7.163023      8.593338
  C      -2.226711     -8.501450      8.906729
  C      -3.354027     -9.136088      8.383835
  C      -3.631001    -10.572149      8.668095
  Cl     -2.901976    -11.672717      7.385705
  C      -4.194563     -8.397924      7.541162
  C      -3.996895     -7.056670      7.201004
  H      -4.975155     -2.263966      0.238427
  H      -4.230754     -0.660398      0.450845
  H      -3.260327     -2.013860     -0.168906
  H      -4.478979     -1.648045      2.613550
  H      -2.447819     -0.314549      2.176007
  H      -2.296607     -1.473454      3.528807
  H      -0.851685     -3.459194      3.350510
  H       1.139783     -4.492361      2.249572
  H       2.323195     -3.641837     -1.152032
  H       2.387124     -4.839983      0.186163
  H       0.877483     -1.624574     -0.942587
  H      -1.098211     -0.592890      0.143361
  H      -9.088654     -5.110480      5.231943
  H      -8.458969     -6.533051      4.368160
  H      -7.648785     -5.957029      5.849021
  H      -7.089187     -3.805780      4.694800
  H      -7.236897     -3.820132      2.135280
  H      -8.459578     -5.110268      2.300132
  H     -10.722076     -4.578697      3.103356
  H     -12.413120     -2.853895      3.656071
  H     -11.710242      0.808589      3.709192
  H     -13.001589     -0.437216      3.654161
  H      -9.336453      0.159287      3.675494
  H      -7.645983     -1.566499      3.113909
  H       0.232644     -4.190234      7.161188
  H       0.287128     -4.415325      5.400682
  H       0.001527     -5.809790      6.470490
  H      -1.809612     -3.345212      6.295590
  H      -3.292083     -4.305093      7.704458
  H      -1.749114     -4.679680      8.452700
  H      -1.117699     -6.672246      9.032654
  H      -1.540451     -9.045462      9.560494
  H      -4.702074    -10.802337      8.656094
  H      -3.184120    -10.904948      9.611182
  H      -5.056435     -8.915860      7.104001
  H      -4.689599     -6.508037      6.528771
  N      -4.814693     -2.436513      4.964643
  H      -4.032884     -1.813045      5.192221
  H      -5.308691     -2.603928      5.852087
  H      -5.449880     -1.880632      4.382704
  N      -4.761905     -4.932016      5.983526
  N      -5.132620     -4.974095      7.058981
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.178524855885
  N      -3.688770     -3.537288      2.290449
  C      -3.202795     -4.371716      1.184284
  C      -2.660227     -5.672352      1.749161
  N      -3.542743     -6.138798      2.851375
  C      -4.783614     -6.740301      2.279290
  C      -5.968420     -6.619985      3.222122
  N      -5.986656     -5.286379      3.801101
  Mo     -4.150791     -4.406867      4.037881
  N      -2.410499     -4.938572      5.079560
  C      -1.841432     -6.215350      4.625023
  C      -2.812488     -7.030621      3.778886
  H      -1.566210     -6.862990      5.476421
  H      -0.905554     -6.051678      4.049323
  H      -3.555227     -7.529575      4.414637
  H      -2.253975     -7.802374      3.214459
  H      -6.875779     -6.824613      2.623957
  H      -5.931004     -7.409152      4.005109
  H      -5.024936     -6.147922      1.385992
  H      -4.587609     -7.781703      1.966910
  H      -2.391116     -3.888001      0.617012
  H      -4.010860     -4.576011      0.451957
  H      -1.664946     -5.492028      2.175275
  H      -2.571523     -6.450047      0.969535
  C      -4.080283     -1.748548      0.562306
  C      -3.704941     -2.100451      2.006918
  C      -2.379640     -1.391430      2.448726
  C      -1.138385     -1.964320      1.826452
  C      -0.478676     -3.053975      2.419097
  C       0.623737     -3.637115      1.798573
  C       1.109480     -3.142433      0.580427
  C       2.292286     -3.777539     -0.068187
  Cl      3.865731     -3.036616      0.510394
  C       0.477327     -2.032853      0.004141
  C      -0.630484     -1.454188      0.620888
  C      -8.194039     -5.615276      4.911518
  C      -7.281233     -4.703083      4.080766
  C      -8.005177     -4.217595      2.776845
  C      -9.051080     -3.177442      3.049213
  C     -10.408171     -3.506826      3.191512
  C     -11.358161     -2.533429      3.494118
  C     -10.981748     -1.193534      3.661965
  C     -11.995045     -0.152552      3.995870
  Cl    -12.235078      0.002375      5.809206
  C      -9.628183     -0.855701      3.521642
  C      -8.682207     -1.831942      3.219055
  C      -0.219805     -4.724500      6.318190
  C      -1.731772     -4.453174      6.283869
  C      -2.396310     -4.960896      7.619239
  C      -2.794321     -6.429829      7.778594
  C      -1.936872     -7.184791      8.599105
  C      -2.162339     -8.523901      8.914051
  C      -3.288708     -9.168641      8.399349
  C      -3.555393    -10.605079      8.688242
  Cl     -2.827113    -11.704838      7.404108
  C      -4.138838     -8.437616      7.560208
  C      -3.944040     -7.097070      7.223134
  H      -5.002886     -2.269449      0.267735
  H      -4.256077     -0.666489      0.474200
  H      -3.291553     -2.019628     -0.152534
  H      -4.490976     -1.654601      2.637888
  H      -2.465241     -0.322178      2.195718
  H      -2.307244     -1.484155      3.543443
  H      -0.860470     -3.462400      3.359329
  H       1.126249     -4.494844      2.252694
  H       2.295497     -3.642811     -1.155248
  H       2.366009     -4.842298      0.180132
  H       0.854588     -1.624780     -0.936714
  H      -1.117981     -0.594054      0.155661
  H      -9.113139     -5.085013      5.200513
  H      -8.486104     -6.510339      4.341739
  H      -7.682761     -5.939634      5.828282
  H      -7.099601     -3.794006      4.680266
  H      -7.225879     -3.803458      2.119297
  H      -8.456064     -5.086226      2.271556
  H     -10.722280     -4.544676      3.056954
  H     -12.409403     -2.812898      3.599550
  H     -11.690661      0.845797      3.663373
  H     -12.986756     -0.393614      3.597897
  H      -9.319264      0.185326      3.645840
  H      -7.633319     -1.547075      3.094180
  H       0.221828     -4.170195      7.159150
  H       0.271218     -4.381548      5.397099
  H       0.015118     -5.787958      6.459368
  H      -1.839827     -3.353708      6.307068
  H      -3.289880     -4.346127      7.742374
  H      -1.729162     -4.698581      8.454250
  H      -1.066449     -6.686306      9.033459
  H      -1.468252     -9.061741      9.564372
  H      -4.624803    -10.842493      8.683106
  H      -3.101205    -10.933389      9.629306
  H      -4.998689     -8.959262      7.124966
  H      -4.643568     -6.570615      6.559865
  N      -4.842393     -2.435457      4.987623
  H      -4.062181     -1.810806      5.216206
  H      -5.338491     -2.601925      5.874321
  H      -5.477196     -1.883683      4.402171
  N      -4.770084     -4.941377      5.988055
  N      -5.147367     -4.966577      7.061991
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.190637507852
  N      -3.703766     -3.544521      2.311197
  C      -3.221845     -4.376701      1.203701
  C      -2.678643     -5.677119      1.767487
  N      -3.560833     -6.145541      2.869463
  C      -4.799822     -6.745766      2.293203
  C      -5.988801     -6.615739      3.229903
  N      -6.003907     -5.278553      3.797666
  Mo     -4.167217     -4.412437      4.062317
  N      -2.415036     -4.945883      5.082239
  C      -1.848061     -6.221754      4.629297
  C      -2.828690     -7.037760      3.794065
  H      -1.566878     -6.867957      5.480194
  H      -0.914736     -6.061523      4.048609
  H      -3.569193     -7.533321      4.434617
  H      -2.276159     -7.812451      3.227389
  H      -6.894059     -6.820077      2.628274
  H      -5.960342     -7.400989      4.017212
  H      -5.034418     -6.157032      1.395979
  H      -4.604134     -7.788190      1.984206
  H      -2.411160     -3.892058      0.635599
  H      -4.030541     -4.579890      0.471383
  H      -1.683345     -5.496805      2.192590
  H      -2.590925     -6.456676      0.989539
  C      -4.101430     -1.753139      0.587109
  C      -3.718784     -2.107694      2.029176
  C      -2.391629     -1.401686      2.467188
  C      -1.150907     -1.970796      1.841046
  C      -0.490858     -3.061612      2.431086
  C       0.608754     -3.646398      1.807382
  C       1.091702     -3.151662      0.588215
  C       2.269719     -3.788850     -0.066726
  Cl      3.847932     -3.052796      0.505593
  C       0.459930     -2.040231      0.015157
  C      -0.645180     -1.460019      0.635094
  C      -8.221278     -5.588204      4.893722
  C      -7.295403     -4.685271      4.067328
  C      -8.004782     -4.196719      2.756734
  C      -9.047840     -3.151176      3.017557
  C     -10.407356     -3.474183      3.150033
  C     -11.355025     -2.496252      3.444476
  C     -10.973822     -1.157954      3.613641
  C     -11.984742     -0.112084      3.938462
  Cl    -12.236271      0.047258      5.750017
  C      -9.617971     -0.826338      3.482006
  C      -8.674321     -1.807219      3.187725
  C      -0.232072     -4.696492      6.315511
  C      -1.749635     -4.455473      6.288796
  C      -2.389865     -4.981915      7.630058
  C      -2.749566     -6.455436      7.785914
  C      -1.877507     -7.203170      8.599461
  C      -2.088604     -8.545044      8.909053
  C      -3.211302     -9.201598      8.399040
  C      -3.461538    -10.640819      8.687177
  Cl     -2.729117    -11.730854      7.397025
  C      -4.074008     -8.477770      7.566609
  C      -3.886045     -7.134602      7.238487
  H      -5.026852     -2.271696      0.297776
  H      -4.275115     -0.670709      0.500301
  H      -3.317972     -2.024949     -0.133123
  H      -4.500728     -1.660388      2.664182
  H      -2.477907     -0.331116      2.219455
  H      -2.316114     -1.497065      3.561492
  H      -0.871189     -3.470671      3.371403
  H       1.109956     -4.505652      2.259864
  H       2.268312     -3.652610     -1.153534
  H       2.342949     -4.854214      0.178696
  H       0.835427     -1.631885     -0.926126
  H      -1.132702     -0.598943      0.171946
  H      -9.139290     -5.051865      5.174442
  H      -8.515581     -6.482929      4.324761
  H      -7.718367     -5.913072      5.814874
  H      -7.112210     -3.776867      4.667072
  H      -7.217404     -3.788567      2.105144
  H      -8.454655     -5.063879      2.248054
  H     -10.724781     -4.510743      3.014652
  H     -12.408126     -2.770745      3.542560
  H     -11.674299      0.884474      3.606457
  H     -12.974899     -0.349213      3.534538
  H      -9.305372      0.213390      3.606477
  H      -7.623658     -1.526952      3.069188
  H       0.203438     -4.138992      7.157445
  H       0.247297     -4.338429      5.394100
  H       0.024599     -5.755864      6.450094
  H      -1.880999     -3.358892      6.317227
  H      -3.294110     -4.387787      7.779871
  H      -1.714024     -4.709586      8.454846
  H      -1.010974     -6.696261      9.031238
  H      -1.385557     -9.077854      9.553705
  H      -4.528224    -10.889757      8.687811
  H      -2.998700    -10.966204      9.624955
  H      -4.930270     -9.003965      7.131431
  H      -4.596436     -6.627064      6.583575
  N      -4.868484     -2.437224      5.012352
  H      -4.088868     -1.812367      5.241338
  H      -5.366113     -2.603320      5.898459
  H      -5.502715     -1.888784      4.423772
  N      -4.783675     -4.948427      5.992820
  N      -5.167627     -4.961804      7.064885
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.200572353803
  N      -3.718792     -3.550744      2.334230
  C      -3.242209     -4.382582      1.225997
  C      -2.700355     -5.683448      1.789315
  N      -3.582585     -6.152903      2.891572
  C      -4.820476     -6.752641      2.313394
  C      -6.012756     -6.610056      3.245085
  N      -6.023869     -5.267357      3.797951
  Mo     -4.186114     -4.418020      4.088376
  N      -2.423111     -4.952051      5.085292
  C      -1.857350     -6.227772      4.636338
  C      -2.847753     -7.045443      3.813347
  H      -1.568988     -6.870331      5.487664
  H      -0.927237     -6.071356      4.049471
  H      -3.584957     -7.536307      4.460782
  H      -2.302624     -7.824150      3.244765
  H      -6.916824     -6.815657      2.642000
  H      -5.991938     -7.388906      4.038940
  H      -5.049203     -6.169973      1.410877
  H      -4.626405     -7.797191      2.010860
  H      -2.431311     -3.899110      0.656925
  H      -4.051775     -4.583832      0.493667
  H      -1.704944     -5.503397      2.213294
  H      -2.614015     -6.465009      1.013188
  C      -4.118280     -1.756037      0.614073
  C      -3.730105     -2.114189      2.053795
  C      -2.400082     -1.412584      2.488679
  C      -1.161048     -1.980603      1.858809
  C      -0.502570     -3.073780      2.446134
  C       0.593522     -3.661822      1.819477
  C       1.074717     -3.167625      0.599428
  C       2.247294     -3.808584     -0.061450
  Cl      3.830887     -3.079479      0.505217
  C       0.445046     -2.053431      0.029397
  C      -0.656596     -1.469996      0.652409
  C      -8.251379     -5.555735      4.881227
  C      -7.312661     -4.663986      4.057168
  C      -8.007180     -4.175861      2.738787
  C      -9.047767     -3.124687      2.985468
  C     -10.409549     -3.441508      3.108684
  C     -11.355175     -2.458589      3.392515
  C     -10.969541     -1.121399      3.559894
  C     -11.978443     -0.070097      3.873020
  Cl    -12.241324      0.097891      5.682139
  C      -9.611560     -0.795809      3.436340
  C      -8.669923     -1.781733      3.152813
  C      -0.248999     -4.661487      6.312871
  C      -1.772205     -4.454815      6.294529
  C      -2.386102     -4.999986      7.641241
  C      -2.701965     -6.478779      7.791688
  C      -1.813369     -7.219003      8.595178
  C      -2.006288     -8.565467      8.893663
  C      -3.123130     -9.235071      8.385727
  C      -3.351371    -10.679024      8.668022
  Cl     -2.611837    -11.751473      7.367438
  C      -4.001564     -8.518309      7.563686
  C      -3.825314     -7.170202      7.249311
  H      -5.047232     -2.270590      0.329169
  H      -4.287827     -0.672879      0.528823
  H      -3.339826     -2.030059     -0.110698
  H      -4.507509     -1.664298      2.692689
  H      -2.485232     -0.340563      2.246414
  H      -2.322104     -1.511041      3.582595
  H      -0.882498     -3.482741      3.386441
  H       1.092099     -4.523330      2.270537
  H       2.241745     -3.670633     -1.147990
  H       2.318356     -4.874642      0.181255
  H       0.819663     -1.645296     -0.912236
  H      -1.142577     -0.607083      0.191252
  H      -9.168016     -5.012255      5.152207
  H      -8.547766     -6.451506      4.315155
  H      -7.756900     -5.878780      5.807508
  H      -7.127933     -3.754829      4.655012
  H      -7.211678     -3.774701      2.092785
  H      -8.455459     -5.042924      2.228503
  H     -10.730058     -4.477205      2.974851
  H     -12.410051     -2.728194      3.483727
  H     -11.662029      0.923850      3.539002
  H     -12.966841     -0.304859      3.463600
  H      -9.295627      0.243056      3.558649
  H      -7.617513     -1.506091      3.039971
  H       0.180156     -4.099793      7.155199
  H       0.216735     -4.288296      5.390514
  H       0.030712     -5.715981      6.440774
  H      -1.929947     -3.361964      6.327405
  H      -3.302188     -4.430523      7.817144
  H      -1.701898     -4.715326      8.455054
  H      -0.951857     -6.702885      9.025723
  H      -1.292749     -9.094134      9.530111
  H      -4.414328    -10.943106      8.674093
  H      -2.878107    -11.002936      9.601043
  H      -4.853363     -9.049926      7.127836
  H      -4.549562     -6.678195      6.602805
  N      -4.891547     -2.440480      5.038629
  H      -4.111418     -1.816447      5.267238
  H      -5.390054     -2.606333      5.924432
  H      -5.524943     -1.894349      4.447426
  N      -4.802969     -4.954418      6.000026
  N      -5.193761     -4.960201      7.070376
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.208727205019
  N      -3.732961     -3.554967      2.358969
  C      -3.263512     -4.387821      1.249873
  C      -2.724701     -5.690061      1.812326
  N      -3.606910     -6.160141      2.915406
  C      -4.844502     -6.760040      2.337376
  C      -6.039108     -6.602770      3.264980
  N      -6.045841     -5.253114      3.799961
  Mo     -4.206322     -4.423462      4.115140
  N      -2.433520     -4.957513      5.088250
  C      -1.868427     -6.233837      4.644261
  C      -2.868491     -7.053323      3.833912
  H      -1.571674     -6.871346      5.496276
  H      -0.942310     -6.080942      4.050116
  H      -3.601575     -7.538699      4.489715
  H      -2.332138     -7.836589      3.263160
  H      -6.942807     -6.811238      2.662281
  H      -6.024287     -7.372961      4.067321
  H      -5.068049     -6.185446      1.428470
  H      -4.653212     -7.807647      2.044057
  H      -2.451517     -3.907358      0.679485
  H      -4.074621     -4.585880      0.517924
  H      -1.728897     -5.510962      2.234850
  H      -2.640456     -6.473222      1.037566
  C      -4.130730     -1.755942      0.643186
  C      -3.738167     -2.118784      2.080577
  C      -2.404177     -1.423300      2.512701
  C      -1.168148     -1.992692      1.878777
  C      -0.513070     -3.089551      2.462895
  C       0.578820     -3.682125      1.833332
  C       1.059211     -3.188665      0.612628
  C       2.225803     -3.834640     -0.053945
  Cl      3.815423     -3.114541      0.507717
  C       0.433144     -2.070756      0.045720
  C      -0.664269     -1.482727      0.671937
  C      -8.283140     -5.519779      4.871536
  C      -7.332343     -4.640037      4.048504
  C      -8.012212     -4.154993      2.721823
  C      -9.051009     -3.098624      2.953002
  C     -10.414728     -3.410134      3.067702
  C     -11.358896     -2.422475      3.339617
  C     -10.969680     -1.085892      3.503132
  C     -11.977209     -0.029410      3.803223
  Cl    -12.250916      0.150000      5.609500
  C      -9.609864     -0.765458      3.386878
  C      -8.669619     -1.756133      3.115398
  C      -0.268451     -4.623251      6.308774
  C      -1.796821     -4.452990      6.300524
  C      -2.383368     -5.016355      7.652278
  C      -2.653722     -6.500520      7.797169
  C      -1.747433     -7.232510      8.588555
  C      -1.919302     -8.584573      8.872597
  C      -3.028849     -9.267867      8.365210
  C      -3.231475    -10.717501      8.638204
  Cl     -2.483810    -11.767252      7.324173
  C      -3.925368     -8.558250      7.556439
  C      -3.765065     -7.204273      7.258363
  H      -5.064037     -2.264756      0.362209
  H      -4.294135     -0.671706      0.559849
  H      -3.357382     -2.033572     -0.085698
  H      -4.510334     -1.665273      2.723506
  H      -2.486477     -0.349671      2.276249
  H      -2.324019     -1.525601      3.606195
  H      -0.893533     -3.498051      3.403006
  H       1.073588     -4.546604      2.283026
  H       2.216578     -3.694543     -1.140174
  H       2.293178     -4.901519      0.185973
  H       0.807630     -1.663024     -0.896114
  H      -1.147264     -0.617004      0.212971
  H      -9.198304     -4.968802      5.131953
  H      -8.581223     -6.417552      4.309631
  H      -7.797021     -5.839405      5.803373
  H      -7.146172     -3.729071      4.642936
  H      -7.208958     -3.760841      2.081148
  H      -8.458207     -5.023058      2.211130
  H     -10.737713     -4.445408      2.937011
  H     -12.415327     -2.687841      3.424562
  H     -11.655470      0.961511      3.465402
  H     -12.963706     -0.263434      3.388893
  H      -9.291312      0.272992      3.505409
  H      -7.615635     -1.484597      3.007559
  H       0.155175     -4.057207      7.150950
  H       0.181700     -4.235396      5.384735
  H       0.034198     -5.672411      6.429366
  H      -1.982606     -3.364737      6.337679
  H      -3.311243     -4.473777      7.852616
  H      -1.691199     -4.718059      8.454658
  H      -0.891515     -6.706588      9.018214
  H      -1.194055     -9.109406      9.498951
  H      -4.289910    -10.998906      8.649742
  H      -2.746363    -11.040729      9.565333
  H      -4.772517     -9.096089      7.120298
  H      -4.504018     -6.724962      6.620646
  N      -4.909757     -2.444393      5.065963
  H      -4.127971     -1.822278      5.293536
  H      -5.408445     -2.610020      5.951806
  H      -5.542059     -1.899180      4.472970
  N      -4.827024     -4.961047      6.010178
  N      -5.225212     -4.961030      7.078307
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.215442787013
  N      -3.746267     -3.557151      2.384468
  C      -3.285989     -4.391732      1.273873
  C      -2.751317     -5.696366      1.834221
  N      -3.633020     -6.167271      2.938546
  C      -4.870877     -6.767988      2.362279
  C      -6.066944     -6.594700      3.286391
  N      -6.069340     -5.237222      3.801236
  Mo     -4.227340     -4.429386      4.141161
  N      -2.445996     -4.963093      5.090606
  C      -1.881130     -6.240531      4.651508
  C      -2.890247     -7.061467      3.853180
  H      -1.575155     -6.872387      5.504013
  H      -0.959676     -6.090291      4.049431
  H      -3.618860     -7.541025      4.517992
  H      -2.363605     -7.849351      3.279804
  H      -6.970921     -6.807683      2.685680
  H      -6.056259     -7.354228      4.098816
  H      -5.089643     -6.203090      1.446144
  H      -4.683193     -7.819339      2.080563
  H      -2.472507     -3.915584      0.701624
  H      -4.099643     -4.585245      0.543095
  H      -1.754746     -5.519101      2.254830
  H      -2.669982     -6.480241      1.059876
  C      -4.139620     -1.752663      0.673860
  C      -3.743509     -2.121344      2.108842
  C      -2.404659     -1.433639      2.538581
  C      -1.172729     -2.006257      1.900229
  C      -0.522627     -3.107954      2.480600
  C       0.564758     -3.705740      1.848337
  C       1.045377     -3.212828      0.627421
  C       2.205899     -3.864345     -0.044398
  Cl      3.801751     -3.154699      0.513393
  C       0.424071     -2.090475      0.063782
  C      -0.668683     -1.497039      0.693173
  C      -8.316027     -5.482278      4.861987
  C      -7.353816     -4.614911      4.039213
  C      -8.019634     -4.134434      2.704361
  C      -9.056896     -3.073290      2.920131
  C     -10.422288     -3.379978      3.027290
  C     -11.365104     -2.387798      3.287314
  C     -10.972590     -1.051644      3.446069
  C     -11.978838      0.009778      3.733251
  Cl    -12.262148      0.201751      5.536587
  C      -9.611145     -0.735919      3.336168
  C      -8.672171     -1.731085      3.076679
  C      -0.289706     -4.584350      6.302781
  C      -1.822430     -4.451436      6.306154
  C      -2.381647     -5.031716      7.662518
  C      -2.606890     -6.520874      7.803280
  C      -1.682111     -7.242895      8.581775
  C      -1.830098     -8.600891      8.850220
  C      -2.930915     -9.298929      8.342647
  C      -3.105125    -10.754474      8.604385
  Cl     -2.348786    -11.778342      7.275394
  C      -3.847370     -8.597482      7.548918
  C      -3.707210     -7.237642      7.267760
  H      -5.077937     -2.254190      0.396342
  H      -4.295194     -0.667086      0.592871
  H      -3.371583     -2.034913     -0.058912
  H      -4.509825     -1.663530      2.756007
  H      -2.482682     -0.358275      2.308355
  H      -2.322506     -1.540741      3.631567
  H      -0.904552     -3.516028      3.420177
  H       1.054787     -4.573690      2.296735
  H       2.193732     -3.721532     -1.130248
  H       2.268529     -4.932155      0.192481
  H       0.799178     -1.683065     -0.877953
  H      -1.147483     -0.627690      0.236658
  H      -9.229522     -4.923612      5.111543
  H      -8.615718     -6.382471      4.304890
  H      -7.838290     -5.797744      5.799530
  H      -7.165887     -3.701473      4.629237
  H      -7.209233     -3.746840      2.068764
  H      -8.463100     -5.004014      2.193899
  H     -10.747562     -4.414996      2.900432
  H     -12.422923     -2.649277      3.366741
  H     -11.652224      0.997474      3.390720
  H     -12.963570     -0.224283      3.314782
  H      -9.290232      0.302283      3.450289
  H      -7.616718     -1.463479      2.973212
  H       0.129332     -4.013983      7.144319
  H       0.143210     -4.182594      5.376444
  H       0.035360     -5.627812      6.415420
  H      -2.037076     -3.368640      6.347526
  H      -3.320730     -4.516623      7.883882
  H      -1.682557     -4.718697      8.453499
  H      -0.832394     -6.706151      9.010285
  H      -1.092024     -9.121048      9.465459
  H      -4.158254    -11.054863      8.621431
  H      -2.607167    -11.076891      9.524949
  H      -4.689675     -9.142898      7.113570
  H      -4.460463     -6.768946      6.639142
  N      -4.923076     -2.449454      5.093517
  H      -4.138760     -1.830199      5.319741
  H      -5.421355     -2.614995      5.979697
  H      -5.554121     -1.903625      4.499834
  N      -4.855389     -4.970386      6.022666
  N      -5.262125     -4.964956      7.088217
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.220991963552
  N      -3.758638     -3.557406      2.410028
  C      -3.309621     -4.393800      1.296950
  C      -2.779568     -5.701893      1.853287
  N      -3.660002     -6.174409      2.959092
  C      -4.898512     -6.776525      2.385695
  C      -6.095365     -6.586487      3.306618
  N      -6.093578     -5.220876      3.799811
  Mo     -4.248502     -4.436300      4.165223
  N      -2.460099     -4.969651      5.092181
  C      -1.895260     -6.248403      4.657206
  C      -2.912373     -7.070042      3.869280
  H      -1.579922     -6.874712      5.509815
  H      -0.978826     -6.099692      4.047141
  H      -3.636654     -7.543967      4.542732
  H      -2.395716     -7.862192      3.292865
  H      -7.000126     -6.805510      2.709262
  H      -6.086969     -7.333664      4.130332
  H      -5.112631     -6.222562      1.461764
  H      -4.714965     -7.832057      2.117530
  H      -2.494789     -3.922641      0.722121
  H      -4.127049     -4.581467      0.568462
  H      -1.781809     -5.527473      2.271496
  H      -2.701964     -6.485178      1.077986
  C      -4.145833     -1.746075      0.705664
  C      -3.746771     -2.121875      2.138051
  C      -2.402434     -1.443419      2.565694
  C      -1.175587     -2.020563      1.922315
  C      -0.531945     -3.128260      2.498171
  C       0.550979     -3.731405      1.863525
  C       1.033039     -3.238352      0.643141
  C       2.187866     -3.895239     -0.033322
  Cl      3.789664     -3.197007      0.522451
  C       0.417427     -2.110906      0.083097
  C      -0.670542     -1.511754      0.715526
  C      -8.349030     -5.444457      4.850932
  C      -7.376038     -4.589682      4.027801
  C      -8.028937     -4.114369      2.685427
  C      -9.064697     -3.048876      2.887018
  C     -10.431546     -3.351050      2.987668
  C     -11.372892     -2.354612      3.236770
  C     -10.977113     -1.018904      3.390831
  C     -11.981914      0.047154      3.666237
  Cl    -12.273255      0.251467      5.466775
  C      -9.614192     -0.707642      3.286397
  C      -8.676610     -1.707001      3.037877
  C      -0.311779     -4.547511      6.294803
  C      -1.847782     -4.451508      6.310892
  C      -2.380650     -5.046600      7.671390
  C      -2.562791     -6.539904      7.810407
  C      -1.619246     -7.249706      8.576444
  C      -1.741079     -8.613322      8.829984
  C      -2.831875     -9.327329      8.322158
  C      -2.975975    -10.788369      8.572249
  Cl     -2.210793    -11.785211      7.228298
  C      -3.769334     -8.635800      7.543977
  C      -3.652709     -7.270790      7.278710
  H      -5.089601     -2.239012      0.431091
  H      -4.292274     -0.658991      0.627652
  H      -3.383350     -2.033429     -0.030979
  H      -4.506772     -1.659509      2.789707
  H      -2.475032     -0.366212      2.342226
  H      -2.318311     -1.556439      3.658030
  H      -0.916366     -3.536389      3.436594
  H       1.035495     -4.603235      2.310606
  H       2.173825     -3.748865     -1.118683
  H       2.245120     -4.964122      0.199915
  H       0.793982     -1.703389     -0.858042
  H      -1.144071     -0.637992      0.261893
  H      -9.260510     -4.877931      5.089825
  H      -8.650662     -6.347120      4.298951
  H      -7.879579     -5.755555      5.794074
  H      -7.185587     -3.673433      4.612741
  H      -7.212205     -3.732600      2.054534
  H      -8.470008     -4.985551      2.175476
  H     -10.759118     -4.385800      2.864566
  H     -12.431968     -2.612421      3.311416
  H     -11.650823      1.031659      3.318843
  H     -12.965175     -0.187123      3.244438
  H      -9.290957      0.330301      3.396305
  H      -7.619762     -1.443303      2.938384
  H       0.103610     -3.973048      7.135353
  H       0.102821     -4.132771      5.365817
  H       0.034984     -5.585020      6.398822
  H      -2.090946     -3.374872      6.356437
  H      -3.330015     -4.557808      7.908812
  H      -1.676331     -4.717989      8.451589
  H      -0.776329     -6.701018      9.003256
  H      -0.989420     -9.127137      9.434060
  H      -4.023105    -11.108725      8.594792
  H      -2.464755    -11.109096      9.486103
  H      -4.606541     -9.190424      7.110902
  H      -4.419064     -6.811225      6.659183
  N      -4.931654     -2.456279      5.120951
  H      -4.144177     -1.840686      5.345928
  H      -5.429095     -2.622036      6.007677
  H      -5.561349     -1.908180      4.527888
  N      -4.887239     -4.983705      6.036150
  N      -5.303726     -4.972118      7.098234
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.225585353108
  N      -3.769417     -3.555601      2.435674
  C      -3.334034     -4.393644      1.318955
  C      -2.808826     -5.706283      1.869057
  N      -3.687153     -6.181324      2.976452
  C      -4.926692     -6.785069      2.406651
  C      -6.123720     -6.577609      3.324494
  N      -6.117526     -5.203922      3.794978
  Mo     -4.268830     -4.443894      4.186968
  N      -2.475213     -4.977699      5.093612
  C      -1.910721     -6.257795      4.661584
  C      -2.934682     -7.078981      3.881797
  H      -1.586776     -6.879276      5.513884
  H      -0.999217     -6.109645      4.044058
  H      -3.655301     -7.547761      4.562747
  H      -2.427780     -7.874880      3.302121
  H      -7.029724     -6.803829      2.731712
  H      -6.116007     -7.311039      4.160373
  H      -5.136057     -6.242977      1.474564
  H      -4.747819     -7.845044      2.153623
  H      -2.518420     -3.927859      0.740511
  H      -4.156729     -4.574219      0.594266
  H      -1.809368     -5.536012      2.284302
  H      -2.735990     -6.487461      1.091210
  C      -4.149501     -1.736440      0.738390
  C      -3.747743     -2.120223      2.167986
  C      -2.397424     -1.452057      2.593268
  C      -1.176629     -2.034750      1.944056
  C      -0.540625     -3.149273      2.514782
  C       0.537905     -3.757856      1.878058
  C       1.022286     -3.264227      0.658745
  C       2.171803     -3.926240     -0.021803
  Cl      3.779168     -3.239862      0.533360
  C       0.412983     -2.131332      0.102467
  C      -0.670057     -1.526200      0.737835
  C      -8.380478     -5.406001      4.838546
  C      -7.397731     -4.563996      4.013973
  C      -8.039665     -4.094449      2.664967
  C      -9.074366     -3.025419      2.853904
  C     -10.442299     -3.324061      2.949478
  C     -11.382542     -2.324118      3.188805
  C     -10.984240     -0.988641      3.337981
  C     -11.987941      0.081238      3.602915
  Cl    -12.285308      0.297669      5.400914
  C      -9.620186     -0.680898      3.237733
  C      -8.683647     -1.683684      2.999003
  C      -0.333447     -4.515598      6.285670
  C      -1.871468     -4.454128      6.314925
  C      -2.379888     -5.061553      7.678987
  C      -2.522040     -6.557848      7.818397
  C      -1.559823     -7.253568      8.572727
  C      -1.654139     -8.622076      8.812819
  C      -2.734092     -9.352862      8.305188
  C      -2.847463    -10.818633      8.544002
  Cl     -2.073954    -11.788562      7.185655
  C      -3.692932     -8.672917      7.542496
  C      -3.602006     -7.303688      7.291526
  H      -5.099028     -2.219769      0.466478
  H      -4.285823     -0.647781      0.663829
  H      -3.392910     -2.029174     -0.002254
  H      -4.501079     -1.653231      2.824341
  H      -2.463764     -0.373020      2.376736
  H      -2.310976     -1.571672      3.684795
  H      -0.928384     -3.557789      3.451489
  H       1.016383     -4.633731      2.323940
  H       2.156762     -3.775814     -1.106605
  H       2.223362     -4.996252      0.207430
  H       0.791505     -1.723516     -0.837785
  H      -1.137532     -0.647519      0.287370
  H      -9.289561     -4.831587      5.067423
  H      -8.684655     -6.311173      4.292151
  H      -7.918664     -5.712483      5.786924
  H      -7.203760     -3.644655      4.593090
  H      -7.217774     -3.717631      2.037944
  H      -8.478488     -4.967456      2.156077
  H     -10.771642     -4.358711      2.830251
  H     -12.442586     -2.579033      3.259742
  H     -11.653473      1.062757      3.250320
  H     -12.970058     -0.153947      3.178945
  H      -9.295206      0.356952      3.343415
  H      -7.625689     -1.423253      2.902757
  H       0.079314     -3.937660      7.125120
  H       0.062797     -4.089022      5.354068
  H       0.033768     -5.547150      6.380416
  H      -2.141247     -3.383985      6.364680
  H      -3.338612     -4.596632      7.927197
  H      -1.672420     -4.717039      8.449578
  H      -0.724042     -6.692252      8.997214
  H      -0.888491     -9.127834      9.406064
  H      -3.888047    -11.159252      8.572193
  H      -2.322860    -11.136691      9.451181
  H      -4.524879     -9.238091      7.113217
  H      -4.380161     -6.851617      6.680955
  N      -4.934624     -2.464614      5.148942
  H      -4.143318     -1.853693      5.373076
  H      -5.430918     -2.630906      6.036376
  H      -5.562726     -1.912257      4.558100
  N      -4.921452     -5.000474      6.049557
  N      -5.348904     -4.981649      7.107666
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.229383177734
  N      -3.778669     -3.552470      2.461472
  C      -3.358884     -4.391658      1.339967
  C      -2.837988     -5.709564      1.881613
  N      -3.713305     -6.188477      2.990528
  C      -4.954013     -6.794324      2.424643
  C      -6.150965     -6.569167      3.339131
  N      -6.140251     -5.187668      3.786233
  Mo     -4.287903     -4.452629      4.206279
  N      -2.490977     -4.987696      5.095854
  C      -1.926608     -6.268518      4.665004
  C      -2.955874     -7.088434      3.890792
  H      -1.594866     -6.886395      5.516334
  H      -1.019698     -6.119347      4.040942
  H      -3.673422     -7.553390      4.577648
  H      -2.457553     -7.887044      3.307674
  H      -7.058440     -6.803626      2.751815
  H      -6.142549     -7.287808      4.187700
  H      -5.158512     -6.264914      1.484180
  H      -4.779892     -7.858768      2.187989
  H      -2.543610     -3.931004      0.756639
  H      -4.188354     -4.564493      0.620858
  H      -1.836397     -5.544440      2.293396
  H      -2.770632     -6.487018      1.099597
  C      -4.152572     -1.725096      0.771765
  C      -3.747804     -2.117115      2.198368
  C      -2.391501     -1.459112      2.620465
  C      -1.177496     -2.047642      1.964358
  C      -0.549295     -3.169181      2.529446
  C       0.525075     -3.782751      1.890714
  C       1.011795     -3.288205      0.672641
  C       2.156556     -3.954557     -0.011716
  Cl      3.768840     -3.279167      0.543355
  C       0.408435     -2.150091      0.120202
  C      -0.669665     -1.539222      0.758665
  C      -8.409436     -5.367814      4.824687
  C      -7.417810     -4.538976      3.997441
  C      -8.050632     -4.075232      2.642765
  C      -9.084282     -3.003057      2.820744
  C     -10.453112     -3.298533      2.912542
  C     -11.392206     -2.295455      3.143454
  C     -10.991552     -0.960185      3.287873
  C     -11.994033      0.113107      3.543898
  Cl    -12.295268      0.341095      5.339726
  C      -9.626551     -0.655619      3.190651
  C      -8.691123     -1.661450      2.960331
  C      -0.354149     -4.490803      6.277080
  C      -1.892987     -4.459696      6.318906
  C      -2.379924     -5.076690      7.685976
  C      -2.485428     -6.574747      7.827705
  C      -1.505077     -7.254939      8.571542
  C      -1.571453     -8.627381      8.800070
  C      -2.640006     -9.375458      8.293126
  C      -2.722707    -10.845036      8.521595
  Cl     -1.941250    -11.788989      7.150010
  C      -3.619802     -8.708663      7.545069
  C      -3.555395     -7.336269      7.306505
  H      -5.107793     -2.198626      0.502473
  H      -4.278732     -0.634946      0.701013
  H      -3.402117     -2.022841      0.026849
  H      -4.494530     -1.646014      2.859594
  H      -2.451627     -0.378405      2.410611
  H      -2.301911     -1.585391      3.711034
  H      -0.940473     -3.578360      3.464203
  H       0.997799     -4.662329      2.335622
  H       2.140831     -3.800012     -1.095939
  H       2.202958     -5.025646      0.213458
  H       0.788733     -1.741883     -0.819199
  H      -1.131118     -0.655625      0.311545
  H      -9.315632     -4.785354      5.044394
  H      -8.717106     -6.275420      4.284382
  H      -7.954422     -5.669583      5.777810
  H      -7.219105     -3.616412      4.570056
  H      -7.224516     -3.702732      2.018826
  H      -8.487688     -4.950028      2.135332
  H     -10.784140     -4.333088      2.797102
  H     -12.453062     -2.547792      3.211688
  H     -11.656890      1.091809      3.186023
  H     -12.975483     -0.123060      3.118913
  H      -9.299929      0.382134      3.292349
  H      -7.632206     -1.404000      2.866723
  H       0.056897     -3.910172      7.115508
  H       0.025110     -4.054093      5.343174
  H       0.031582     -5.516694      6.362431
  H      -2.186197     -3.395916      6.372725
  H      -3.347427     -4.632996      7.939837
  H      -1.671933     -4.716054      8.448754
  H      -0.676706     -6.680688      8.993360
  H      -0.791924     -9.123483      9.383335
  H      -3.756286    -11.205903      8.555412
  H      -2.185027    -11.159338      9.422417
  H      -4.446164     -9.285401      7.120571
  H      -4.343928     -6.890350      6.704252
  N      -4.932917     -2.475172      5.177970
  H      -4.137353     -1.869725      5.401887
  H      -5.427861     -2.642519      6.066192
  H      -5.559278     -1.916681      4.590971
  N      -4.957428     -5.020599      6.061404
  N      -5.397179     -4.993214      7.114445
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.232512994057
  N      -3.786862     -3.549610      2.487338
  C      -3.384268     -4.389494      1.360165
  C      -2.866552     -5.712879      1.891637
  N      -3.738001     -6.196959      3.001999
  C      -4.979839     -6.805496      2.440080
  C      -6.176836     -6.562408      3.350469
  N      -6.161295     -5.173509      3.773825
  Mo     -4.305737     -4.463239      4.223351
  N      -2.507427     -5.000295      5.100032
  C      -1.942542     -6.280847      4.668294
  C      -2.975538     -7.099071      3.897316
  H      -1.603707     -6.896730      5.517766
  H      -1.039785     -6.128901      4.038758
  H      -3.690546     -7.561808      4.588489
  H      -2.484025     -7.899202      3.310778
  H      -7.085803     -6.805735      2.769093
  H      -6.166956     -7.265570      4.211897
  H      -5.179207     -6.289539      1.491061
  H      -4.810317     -7.874285      2.220812
  H      -2.570974     -3.933405      0.770272
  H      -4.222081     -4.554729      0.648776
  H      -1.862456     -5.553501      2.299413
  H      -2.805151     -6.485221      1.104135
  C      -4.157559     -1.714673      0.804943
  C      -3.748949     -2.114183      2.228475
  C      -2.387350     -1.464624      2.646312
  C      -1.180271     -2.058274      1.982495
  C      -0.559026     -3.186361      2.541633
  C       0.511673     -3.803886      1.900793
  C       1.000122     -3.307980      0.683932
  C       2.140911     -3.977365     -0.004093
  Cl      3.757197     -3.311040      0.550928
  C       0.401513     -2.165346      0.135364
  C      -0.671972     -1.549655      0.777154
  C      -8.435861     -5.330851      4.808848
  C      -7.435617     -4.515658      3.978399
  C      -8.060143     -4.056597      2.618887
  C      -9.092186     -2.981118      2.787556
  C     -10.462027     -3.272905      2.875407
  C     -11.399445     -2.266583      3.099220
  C     -10.995823     -0.931885      3.240452
  C     -11.996472      0.144921      3.489087
  Cl    -12.300845      0.382634      5.283073
  C      -9.629751     -0.631033      3.146612
  C      -8.695975     -1.640010      2.923354
  C      -0.373697     -4.474554      6.271313
  C      -1.912481     -4.468197      6.323634
  C      -2.381824     -5.091559      7.693244
  C      -2.453111     -6.590188      7.838778
  C      -1.455184     -7.253690      8.573264
  C      -1.493498     -8.629090      8.791854
  C      -2.550077     -9.394882      8.285907
  C      -2.601928    -10.867404      8.504838
  Cl     -1.812383    -11.785986      7.121129
  C      -3.550099     -8.742712      7.551352
  C      -3.512490     -7.368052      7.323626
  H      -5.117918     -2.179355      0.538459
  H      -4.274735     -0.623270      0.738009
  H      -3.413187     -2.016439      0.055541
  H      -4.489739     -1.640124      2.894530
  H      -2.442386     -0.382550      2.442370
  H      -2.293639     -1.596901      3.735839
  H      -0.953217     -3.596580      3.474382
  H       0.979611     -4.686511      2.344848
  H       2.124453     -3.818893     -1.087749
  H       2.183330     -5.049415      0.217175
  H       0.782892     -1.756582     -0.803390
  H      -1.128215     -0.661614      0.333446
  H      -9.338563     -4.739967      5.020171
  H      -8.748133     -6.240461      4.274641
  H      -7.987145     -5.628381      5.766215
  H      -7.230901     -3.590096      4.544316
  H      -7.230006     -3.687891      1.998084
  H      -8.496025     -4.932576      2.112409
  H     -10.795254     -4.307048      2.762534
  H     -12.461198     -2.515959      3.164587
  H     -11.656378      1.121045      3.126950
  H     -12.977531     -0.091259      3.063186
  H      -9.300962      0.406306      3.245725
  H      -7.635969     -1.385857      2.833011
  H       0.036084     -3.891803      7.108886
  H      -0.008272     -4.030219      5.335591
  H       0.027739     -5.495377      6.348431
  H      -2.225042     -3.410138      6.380751
  H      -3.358078     -4.667157      7.948014
  H      -1.676497     -4.714246      8.450448
  H      -0.634626     -6.666324      8.992405
  H      -0.700402     -9.114143      9.366081
  H      -3.627936    -11.248792      8.544065
  H      -2.051555    -11.176898      9.399657
  H      -4.370261     -9.331783      7.131927
  H      -4.310215     -6.927385      6.728852
  N      -4.927883     -2.488590      5.207840
  H      -4.127827     -1.889198      5.432134
  H      -5.421400     -2.657465      6.096878
  H      -5.552363     -1.922462      4.626023
  N      -4.994955     -5.043710      6.070829
  N      -5.448518     -5.007096      7.118124
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.235089936989
  N      -3.794343     -3.546629      2.514161
  C      -3.411144     -4.386727      1.380332
  C      -2.895232     -5.715631      1.900008
  N      -3.761523     -6.205932      3.012210
  C      -5.004671     -6.817654      2.454905
  C      -6.201502     -6.556353      3.360861
  N      -6.180190     -5.160568      3.760224
  Mo     -4.321865     -4.474511      4.239659
  N      -2.523635     -5.014824      5.107057
  C      -1.957880     -6.293900      4.671652
  C      -2.993743     -7.109954      3.902438
  H      -1.612235     -6.909879      5.517927
  H      -1.059157     -6.137667      4.037204
  H      -3.706412     -7.571972      4.596791
  H      -2.507469     -7.910478      3.312326
  H      -7.112132     -6.808565      2.785923
  H      -6.189835     -7.243673      4.235006
  H      -5.199097     -6.315840      1.497327
  H      -4.839661     -7.890561      2.253667
  H      -2.601901     -3.934637      0.781663
  H      -4.259259     -4.544634      0.679418
  H      -1.888111     -5.562532      2.302738
  H      -2.840629     -6.481722      1.105973
  C      -4.165125     -1.703923      0.839630
  C      -3.751257     -2.110996      2.259595
  C      -2.384491     -1.469359      2.672228
  C      -1.184790     -2.067727      1.999560
  C      -0.570401     -3.203016      2.551250
  C       0.496560     -3.823567      1.907283
  C       0.986531     -3.324708      0.692219
  C       2.123721     -3.995807     -0.000088
  Cl      3.743512     -3.338397      0.555854
  C       0.392380     -2.177125      0.148928
  C      -0.676423     -1.557567      0.794981
  C      -8.459204     -5.293718      4.793342
  C      -7.450616     -4.492947      3.959025
  C      -8.067335     -4.038521      2.594878
  C      -9.097921     -2.960032      2.754309
  C     -10.468748     -3.248415      2.837382
  C     -11.404792     -2.239135      3.053761
  C     -10.998575     -0.904955      3.192268
  C     -11.997713      0.175044      3.433166
  Cl    -12.305926      0.422325      5.225191
  C      -9.631434     -0.607530      3.102799
  C      -8.699016     -1.619390      2.886917
  C      -0.390099     -4.467150      6.267694
  C      -1.928260     -4.479021      6.329455
  C      -2.383691     -5.105897      7.701356
  C      -2.423143     -6.604252      7.851086
  C      -1.408236     -7.251275      8.576250
  C      -1.419625     -8.628797      8.785706
  C      -2.464694     -9.411590      8.281376
  C      -2.486393    -10.886274      8.491019
  Cl     -1.689999    -11.780020      7.095383
  C      -3.484001     -8.774333      7.559940
  C      -3.472054     -7.398138      7.342198
  H      -5.130476     -2.160167      0.576565
  H      -4.274070     -0.611397      0.777091
  H      -3.427317     -2.008715      0.084987
  H      -4.486249     -1.635079      2.931008
  H      -2.434858     -0.386033      2.474091
  H      -2.285631     -1.607584      3.760559
  H      -0.967331     -3.615507      3.481597
  H       0.960026     -4.709628      2.349245
  H       2.106647     -3.832271     -1.082993
  H       2.162582     -5.069008      0.216118
  H       0.774492     -1.766751     -0.788854
  H      -1.127643     -0.664694      0.355807
  H      -9.357964     -4.694112      4.996615
  H      -8.776877     -6.205228      4.265617
  H      -8.016280     -5.586904      5.754658
  H      -7.238938     -3.564332      4.517676
  H      -7.233199     -3.673325      1.977341
  H      -8.501955     -4.915679      2.089300
  H     -10.803905     -4.282182      2.726654
  H     -12.467405     -2.485803      3.115599
  H     -11.654829      1.148696      3.066993
  H     -12.978188     -0.061340      3.006017
  H      -9.300722      0.429414      3.199788
  H      -7.637949     -1.368232      2.800690
  H       0.019605     -3.883171      7.104434
  H      -0.035427     -4.017410      5.330438
  H       0.023462     -5.483922      6.337681
  H      -2.255214     -3.425533      6.389348
  H      -3.368611     -4.699448      7.953620
  H      -1.683887     -4.711698      8.455155
  H      -0.595252     -6.651504      8.992676
  H      -0.613465     -9.102562      9.351129
  H      -3.504475    -11.287802      8.535851
  H      -1.923364    -11.190682      9.379710
  H      -4.297958     -9.375443      7.145674
  H      -4.278007     -6.961743      6.754647
  N      -4.919448     -2.503448      5.240031
  H      -4.114597     -1.910643      5.464824
  H      -5.411075     -2.674398      6.130082
  H      -5.542167     -1.928423      4.664860
  N      -5.032388     -5.067810      6.078663
  N      -5.500160     -5.021827      7.119351
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.237224852895
  N      -3.801602     -3.543157      2.543689
  C      -3.441108     -4.382828      1.401941
  C      -2.925632     -5.717349      1.907928
  N      -3.784911     -6.214610      3.022899
  C      -5.029903     -6.829564      2.471495
  C      -6.225817     -6.549815      3.373420
  N      -6.197051     -5.147818      3.748960
  Mo     -4.336121     -4.485553      4.257495
  N      -2.539016     -5.031157      5.117989
  C      -1.972633     -6.307507      4.675448
  C      -3.011361     -7.120563      3.907282
  H      -1.620181     -6.926068      5.516777
  H      -1.078163     -6.145881      4.036134
  H      -3.721574     -7.583122      4.604099
  H      -2.529342     -7.920489      3.313079
  H      -7.138521     -6.810002      2.805391
  H      -6.212507     -7.221476      4.259693
  H      -5.220153     -6.342151      1.505696
  H      -4.869538     -7.906255      2.288241
  H      -2.638431     -3.934300      0.791736
  H      -4.301998     -4.533451      0.715027
  H      -1.914708     -5.571218      2.303809
  H      -2.879408     -6.476255      1.106536
  C      -4.176102     -1.691747      0.878835
  C      -3.754526     -2.107078      2.294135
  C      -2.382138     -1.473557      2.700059
  C      -1.190579     -2.076299      2.017001
  C      -0.582727     -3.219492      2.559348
  C       0.479759     -3.842291      1.910283
  C       0.970291     -3.338896      0.697306
  C       2.103438     -4.010779     -0.000863
  Cl      3.726941     -3.362887      0.555781
  C       0.380350     -2.185659      0.161334
  C      -0.683130     -1.563112      0.813429
  C      -8.479754     -5.253759      4.781384
  C      -7.462832     -4.469289      3.941886
  C      -8.071951     -4.021595      2.572381
  C      -9.101622     -2.940448      2.720206
  C     -10.473288     -3.226136      2.798026
  C     -11.408720     -2.214133      3.004225
  C     -11.000872     -0.879946      3.137560
  C     -11.999348      0.203004      3.367744
  Cl    -12.312563      0.463581      5.157040
  C      -9.632803     -0.585249      3.052980
  C      -8.700987     -1.599790      2.847236
  C      -0.401886     -4.468727      6.265919
  C      -1.939106     -4.492206      6.337102
  C      -2.383672     -5.120395      7.711047
  C      -2.393102     -6.617895      7.864113
  C      -1.361439     -7.249620      8.578520
  C      -1.347481     -8.628686      8.778493
  C      -2.382228     -9.426970      8.276626
  C      -2.374829    -10.903243      8.476211
  Cl     -1.574159    -11.772007      7.067596
  C      -3.420127     -8.803899      7.569111
  C      -3.432363     -7.426598      7.361631
  H      -5.146806     -2.139479      0.620820
  H      -4.277148     -0.598163      0.821684
  H      -3.446217     -1.998717      0.117420
  H      -4.483013     -1.630246      2.972198
  H      -2.427931     -0.389022      2.507798
  H      -2.276720     -1.617785      3.786984
  H      -0.981372     -3.635457      3.487252
  H       0.939137     -4.732514      2.348146
  H       2.085077     -3.840913     -1.082779
  H       2.138839     -5.085347      0.208988
  H       0.762317     -1.772554     -0.775327
  H      -1.129698     -0.664926      0.380337
  H      -9.374157     -4.644868      4.975945
  H      -8.803470     -6.167666      4.261549
  H      -8.042331     -5.541339      5.746808
  H      -7.243360     -3.536918      4.491603
  H      -7.233751     -3.660763      1.957701
  H      -8.504919     -4.900929      2.069144
  H     -10.809627     -4.259950      2.691267
  H     -12.472051     -2.458672      3.062214
  H     -11.654188      1.173601      2.995626
  H     -12.978845     -0.035215      2.939363
  H      -9.300884      0.451687      3.145941
  H      -7.639037     -1.351053      2.765291
  H       0.009505     -3.884663      7.101762
  H      -0.055605     -4.015134      5.327344
  H       0.019844     -5.482748      6.329541
  H      -2.275142     -3.441790      6.399635
  H      -3.377242     -4.731423      7.958600
  H      -1.691820     -4.709453      8.463369
  H      -0.555257     -6.638671      8.991985
  H      -0.528547     -9.091854      9.334276
  H      -3.384774    -11.324138      8.527234
  H      -1.798618    -11.203112      9.357983
  H      -4.228371     -9.416055      7.160039
  H      -4.246349     -6.993329      6.781951
  N      -4.907357     -2.518987      5.277210
  H      -4.097252     -1.933415      5.502187
  H      -5.396059     -2.692955      6.168654
  H      -5.528729     -1.933907      4.710593
  N      -5.068332     -5.091720      6.087258
  N      -5.549855     -5.037428      7.121704
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.239003069505
  N      -3.808207     -3.538549      2.576023
  C      -3.473332     -4.376779      1.425267
  C      -2.956930     -5.716879      1.915797
  N      -3.807536     -6.221860      3.034267
  C      -5.054870     -6.839872      2.489841
  C      -6.249155     -6.541991      3.388299
  N      -6.211320     -5.134690      3.741124
  Mo     -4.347937     -4.495386      4.277508
  N      -2.552676     -5.048586      5.132695
  C      -1.985839     -6.320676      4.679256
  C      -3.027655     -7.129902      3.911739
  H      -1.626179     -6.944268      5.513689
  H      -1.096072     -6.152419      4.034877
  H      -3.735081     -7.594286      4.610457
  H      -2.549102     -7.928201      3.312713
  H      -7.164294     -6.808572      2.827198
  H      -6.234751     -7.198896      4.285582
  H      -5.241971     -6.366537      1.516471
  H      -4.899094     -7.919894      2.323792
  H      -2.679791     -3.931098      0.801096
  H      -4.349037     -4.520420      0.755715
  H      -1.941595     -5.578131      2.303205
  H      -2.920402     -6.467881      1.106523
  C      -4.190315     -1.677009      0.923456
  C      -3.757986     -2.101717      2.332620
  C      -2.379280     -1.476948      2.729761
  C      -1.197119     -2.084149      2.034452
  C      -0.595857     -3.236132      2.565368
  C       0.461044     -3.860735      1.908991
  C       0.951142     -3.351404      0.698297
  C       2.079490     -4.023443     -0.007532
  Cl      3.707199     -3.386088      0.549187
  C       0.365440     -2.191639      0.171792
  C      -0.691728     -1.566677      0.831961
  C      -8.497025     -5.210476      4.773435
  C      -7.471867     -4.444196      3.927417
  C      -8.073721     -4.005990      2.551752
  C      -9.103494     -2.923024      2.685318
  C     -10.475689     -3.207466      2.758008
  C     -11.411734     -2.193427      2.951109
  C     -11.003868     -0.858446      3.076049
  C     -12.003004      0.226733      3.292407
  Cl    -12.321883      0.504940      5.078099
  C      -9.635209     -0.565050      2.996226
  C      -8.702771     -1.581607      2.803565
  C      -0.408197     -4.479434      6.265882
  C      -1.944372     -4.507521      6.346742
  C      -2.381158     -5.135087      7.722531
  C      -2.362607     -6.631406      7.878103
  C      -1.314921     -7.249732      8.580380
  C      -1.278220     -8.629943      8.770417
  C      -2.304383     -9.441544      8.271664
  C      -2.270269    -10.918908      8.460514
  Cl     -1.468382    -11.763405      7.038116
  C      -3.359643     -8.831112      7.578703
  C      -3.393505     -7.453050      7.381866
  H      -5.166985     -2.115972      0.672857
  H      -4.283603     -0.582406      0.872853
  H      -3.470312     -1.985356      0.153269
  H      -4.478632     -1.624814      3.019142
  H      -2.420288     -0.391230      2.543425
  H      -2.265680     -1.627225      3.815037
  H      -0.995007     -3.656508      3.490942
  H       0.916522     -4.756032      2.340553
  H       2.059000     -3.845963     -1.088195
  H       2.111333     -5.099578      0.194644
  H       0.746385     -1.774736     -0.763616
  H      -1.133808     -0.662546      0.406659
  H      -9.386827     -4.591951      4.958343
  H      -8.827094     -6.127457      4.263094
  H      -8.064821     -5.490840      5.743226
  H      -7.244058     -3.507295      4.466326
  H      -7.231599     -3.650350      1.939303
  H      -8.504329     -4.888890      2.052733
  H     -10.811946     -4.241969      2.657713
  H     -12.475495     -2.436983      3.005421
  H     -11.656685      1.193668      2.911904
  H     -12.981157     -0.015663      2.863290
  H      -9.303310      0.472467      3.082652
  H      -7.640285     -1.334164      2.725538
  H       0.007019     -3.896623      7.100708
  H      -0.068265     -4.023328      5.326153
  H       0.017208     -5.492356      6.323821
  H      -2.283950     -3.458405      6.411803
  H      -3.383308     -4.763358      7.963304
  H      -1.699429     -4.707742      8.475150
  H      -0.514404     -6.629264      8.990715
  H      -0.447234     -9.083932      9.315804
  H      -3.272338    -11.357420      8.518045
  H      -1.680775    -11.215215      9.334682
  H      -4.163068     -9.452743      7.174645
  H      -4.215077     -7.021947      6.810697
  N      -4.891710     -2.534446      5.319933
  H      -4.075880     -1.956764      5.544785
  H      -5.376406     -2.712818      6.213036
  H      -5.512245     -1.938384      4.763753
  N      -5.101913     -5.114251      6.096956
  N      -5.596177     -5.052731      7.124863
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.240473253697
  N      -3.813738     -3.534333      2.609513
  C      -3.506126     -4.370280      1.449387
  C      -2.987932     -5.715645      1.923698
  N      -3.829295     -6.228626      3.045736
  C      -5.079134     -6.849206      2.508287
  C      -6.271753     -6.533696      3.403062
  N      -6.223550     -5.122191      3.735346
  Mo     -4.358050     -4.504802      4.298496
  N      -2.565680     -5.067316      5.150237
  C      -1.998356     -6.333895      4.683398
  C      -3.043246     -7.138829      3.916054
  H      -1.631420     -6.964201      5.509618
  H      -1.113472     -6.158191      4.034075
  H      -3.747973     -7.605712      4.616101
  H      -2.567361     -7.934947      3.312120
  H      -7.189340     -6.804508      2.847990
  H      -6.257548     -7.177379      4.309872
  H      -5.263447     -6.389255      1.527999
  H      -4.927830     -7.932108      2.358479
  H      -2.723825     -3.926808      0.809627
  H      -4.397567     -4.507824      0.799525
  H      -1.968049     -5.584302      2.301925
  H      -2.961520     -6.458519      1.106581
  C      -4.206788     -1.662385      0.970947
  C      -3.761239     -2.096550      2.372962
  C      -2.376116     -1.479823      2.759508
  C      -1.203706     -2.091008      2.051249
  C      -0.607720     -3.251048      2.570438
  C       0.442731     -3.877122      1.905148
  C       0.930464     -3.362021      0.695935
  C       2.053211     -4.034034     -0.018890
  Cl      3.685589     -3.406480      0.535340
  C       0.348065     -2.196070      0.179546
  C      -0.702108     -1.569214      0.849158
  C      -8.512209     -5.166383      4.766230
  C      -7.478412     -4.418949      3.914096
  C      -8.072484     -3.990424      2.532114
  C      -9.102997     -2.906459      2.650700
  C     -10.475589     -3.190625      2.716738
  C     -11.413048     -2.175306      2.895704
  C     -11.006152     -0.839323      3.012735
  C     -12.006819      0.247286      3.214193
  Cl    -12.333235      0.543000      4.995775
  C      -9.637052     -0.546289      2.939338
  C      -8.703186     -1.564112      2.760787
  C      -0.411373     -4.497071      6.267968
  C      -1.946551     -4.524156      6.357682
  C      -2.378993     -5.148941      7.734922
  C      -2.333267     -6.643640      7.892784
  C      -1.270158     -7.249371      8.582227
  C      -1.212232     -8.630327      8.762296
  C      -2.230644     -9.454025      8.266981
  C      -2.171453    -10.932008      8.445014
  Cl     -1.370105    -11.753166      7.008876
  C      -3.302218     -8.855573      7.588553
  C      -3.356470     -7.477032      7.402438
  H      -5.189504     -2.093229      0.729903
  H      -4.293155     -0.566913      0.927259
  H      -3.498076     -1.971319      0.190637
  H      -4.473290     -1.620474      3.069079
  H      -2.412977     -0.393167      2.578102
  H      -2.253186     -1.635042      3.843069
  H      -1.005464     -3.675552      3.494646
  H       0.895303     -4.777429      2.329269
  H       2.029041     -3.849371     -1.098275
  H       2.082048     -5.111585      0.175986
  H       0.726452     -1.775438     -0.755227
  H      -1.140874     -0.659666      0.432029
  H      -9.397200     -4.538149      4.941055
  H      -8.848721     -6.086274      4.265413
  H      -8.085494     -5.439489      5.740405
  H      -7.241994     -3.477733      4.442019
  H      -7.226232     -3.639642      1.922525
  H      -8.499935     -4.877141      2.037157
  H     -10.810972     -4.225985      2.622514
  H     -12.477105     -2.418623      2.945094
  H     -11.659603      1.210687      2.825618
  H     -12.983053      0.000015      2.783490
  H      -9.305897      0.491948      3.019761
  H      -7.640247     -1.317209      2.688104
  H       0.008732     -3.916058      7.101607
  H      -0.075792     -4.039810      5.327225
  H       0.014058     -5.510198      6.321717
  H      -2.285205     -3.474775      6.424185
  H      -3.390177     -4.795057      7.966022
  H      -1.710062     -4.704859      8.489545
  H      -0.474860     -6.620167      8.989395
  H      -0.369824     -9.075825      9.297053
  H      -3.165823    -11.386815      8.508957
  H      -1.568921    -11.225062      9.311343
  H      -4.101121     -9.485933      7.189306
  H      -4.185599     -7.047983      6.840074
  N      -4.873915     -2.550537      5.365734
  H      -4.051954     -1.981564      5.590509
  H      -5.354224     -2.734560      6.260339
  H      -5.493624     -1.942840      4.821239
  N      -5.134900     -5.135766      6.106548
  N      -5.641533     -5.068574      7.128701
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.241661522458
  N      -3.818992     -3.531206      2.643255
  C      -3.537738     -4.363843      1.474116
  C      -3.016654     -5.713731      1.932346
  N      -3.849074     -6.235285      3.057312
  C      -5.101119     -6.858463      2.526302
  C      -6.292669     -6.526516      3.416828
  N      -6.233868     -5.111870      3.731465
  Mo     -4.366859     -4.514441      4.320328
  N      -2.578060     -5.086967      5.170052
  C      -2.009373     -6.346522      4.687950
  C      -3.056876     -7.147367      3.920508
  H      -1.634651     -6.984405      5.504943
  H      -1.129687     -6.162075      4.033787
  H      -3.758849     -7.617375      4.621484
  H      -2.582714     -7.940803      3.311780
  H      -7.212302     -6.799591      2.866233
  H      -6.280114     -7.158907      4.331549
  H      -5.282852     -6.411254      1.539666
  H      -4.953617     -7.943771      2.391838
  H      -2.768041     -3.921351      0.818600
  H      -4.444197     -4.497106      0.844324
  H      -1.992710     -5.588744      2.302037
  H      -2.999087     -6.448575      1.107762
  C      -4.227047     -1.649052      1.019711
  C      -3.766228     -2.092322      2.413878
  C      -2.375257     -1.481854      2.788125
  C      -1.212775     -2.096130      2.066218
  C      -0.620288     -3.263247      2.573455
  C       0.423048     -3.890150      1.897771
  C       0.906215     -3.369380      0.689146
  C       2.022851     -4.040711     -0.035923
  Cl      3.660076     -3.421268      0.513050
  C       0.325625     -2.197909      0.183333
  C      -0.717103     -1.570021      0.863650
  C      -8.526221     -5.124221      4.757864
  C      -7.482902     -4.395574      3.901231
  C      -8.067708     -3.975668      2.512848
  C      -9.098653     -2.890737      2.616484
  C     -10.471848     -3.174118      2.672923
  C     -11.410409     -2.157393      2.837545
  C     -11.003952     -0.820824      2.949429
  C     -12.005848      0.267330      3.135723
  Cl    -12.342701      0.578213      4.912846
  C      -9.634171     -0.528705      2.885634
  C      -8.699186     -1.547911      2.721398
  C      -0.412467     -4.520658      6.272455
  C      -1.946740     -4.541821      6.370045
  C      -2.378219     -5.162036      7.748464
  C      -2.305896     -6.654859      7.909070
  C      -1.228282     -7.248424      8.585869
  C      -1.150493     -8.629793      8.756324
  C      -2.161559     -9.464788      8.264292
  C      -2.079130    -10.942929      8.432143
  Cl     -1.279098    -11.742515      6.983310
  C      -3.248176     -8.877995      7.599566
  C      -3.321561     -7.499310      7.423902
  H      -5.215195     -2.073464      0.789556
  H      -4.308356     -0.552926      0.983084
  H      -3.530277     -1.957172      0.228450
  H      -4.469526     -1.618441      3.120413
  H      -2.409382     -0.394534      2.610451
  H      -2.241827     -1.640671      3.869934
  H      -1.014416     -3.691525      3.497372
  H       0.874101     -4.795091      2.313551
  H       1.993309     -3.849453     -1.114029
  H       2.049823     -5.119500      0.152187
  H       0.699803     -1.773510     -0.751425
  H      -1.154070     -0.655762      0.454996
  H      -9.406322     -4.486398      4.922186
  H      -8.868983     -6.046534      4.265763
  H      -8.105840     -5.390710      5.736497
  H      -7.238185     -3.450669      4.418971
  H      -7.216686     -3.629154      1.907513
  H      -8.491422     -4.865690      2.020617
  H     -10.806736     -4.209991      2.582609
  H     -12.474938     -2.400026      2.879633
  H     -11.656518      1.227493      2.741067
  H     -12.979542      0.016271      2.701478
  H      -9.303302      0.509900      2.962430
  H      -7.635461     -1.302012      2.656896
  H       0.013393     -3.942028      7.104845
  H      -0.079497     -4.063292      5.330849
  H       0.009816     -5.535165      6.323174
  H      -2.280617     -3.490835      6.436784
  H      -3.398855     -4.826817      7.966551
  H      -1.724889     -4.700667      8.506618
  H      -0.438170     -6.610973      8.990248
  H      -0.297564     -9.067226      9.280955
  H      -3.066154    -11.412579      8.501979
  H      -1.464423    -11.232689      9.290974
  H      -4.042594     -9.516616      7.204719
  H      -4.157779     -7.072761      6.870148
  N      -4.854932     -2.567924      5.414008
  H      -4.026488     -2.008356      5.638639
  H      -5.330445     -2.758837      6.309932
  H      -5.473975     -1.948178      4.882399
  N      -5.167667     -5.157131      6.115511
  N      -5.686356     -5.085795      7.130979
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.242589899090
  N      -3.823308     -3.529961      2.675629
  C      -3.566799     -4.358924      1.498347
  C      -3.043382     -5.712937      1.941551
  N      -3.868413     -6.242480      3.068393
  C      -5.122590     -6.867329      2.542864
  C      -6.313747     -6.519087      3.428246
  N      -6.243537     -5.102282      3.728257
  Mo     -4.375231     -4.524452      4.341656
  N      -2.591352     -5.107968      5.190804
  C      -2.021423     -6.360221      4.693293
  C      -3.071495     -7.156693      3.925346
  H      -1.639699     -7.005950      5.501005
  H      -1.146686     -6.167160      4.034815
  H      -3.771536     -7.629087      4.626910
  H      -2.598885     -7.947955      3.312638
  H      -7.234994     -6.791910      2.880200
  H      -6.304947     -7.142140      4.349370
  H      -5.301095     -6.432524      1.550136
  H      -4.979111     -7.954787      2.423409
  H      -2.809565     -3.917090      0.828087
  H      -4.486561     -4.489045      0.887269
  H      -2.016178     -5.593663      2.304327
  H      -3.033089     -6.440234      1.110185
  C      -4.246618     -1.637702      1.067360
  C      -3.770594     -2.089906      2.453611
  C      -2.374370     -1.484204      2.815494
  C      -1.220993     -2.100500      2.080746
  C      -0.629525     -3.272666      2.577477
  C       0.406152     -3.900246      1.890701
  C       0.882385     -3.375121      0.681230
  C       1.992205     -4.045963     -0.054723
  Cl      3.634578     -3.432549      0.485448
  C       0.302114     -2.199302      0.185301
  C      -0.732998     -1.570862      0.876682
  C      -8.539213     -5.081741      4.748738
  C      -7.486245     -4.372218      3.888012
  C      -8.062283     -3.960682      2.493657
  C      -9.093849     -2.875305      2.583427
  C     -10.467549     -3.158051      2.629345
  C     -11.407112     -2.140192      2.780591
  C     -11.001085     -0.803224      2.889209
  C     -12.004161      0.286156      3.061295
  Cl    -12.351814      0.610241      4.834041
  C      -9.630688     -0.511888      2.836003
  C      -8.694698     -1.532203      2.685123
  C      -0.413804     -4.548234      6.278717
  C      -1.947253     -4.559953      6.382505
  C      -2.381081     -5.173721      7.761553
  C      -2.281695     -6.664087      7.925351
  C      -1.189755     -7.244581      8.589658
  C      -1.091437     -8.625922      8.750577
  C      -2.094296     -9.472599      8.261343
  C      -1.988444    -10.950451      8.419211
  Cl     -1.189232    -11.728800      6.958576
  C      -3.195503     -8.898345      7.609647
  C      -3.289107     -7.519827      7.444521
  H      -5.239421     -2.056763      0.847626
  H      -4.323988     -0.541082      1.037799
  H      -3.561403     -1.944105      0.265458
  H      -4.465465     -1.619038      3.170498
  H      -2.406995     -0.396508      2.640177
  H      -2.230411     -1.645045      3.895660
  H      -1.017713     -3.703405      3.502686
  H       0.857132     -4.808972      2.298162
  H       1.955489     -3.849831     -1.131733
  H       2.018241     -5.125632      0.128326
  H       0.670493     -1.771949     -0.750389
  H      -1.169921     -0.653180      0.475752
  H      -9.414122     -4.434292      4.902697
  H      -8.888594     -6.006193      4.265301
  H      -8.125148     -5.341779      5.731663
  H      -7.233007     -3.424002      4.395896
  H      -7.207093     -3.617548      1.892530
  H      -8.481952     -4.853864      2.003732
  H     -10.801936     -4.194295      2.541538
  H     -12.472057     -2.382207      2.814658
  H     -11.652586      1.243451      2.661710
  H     -12.975184      0.031734      2.623065
  H      -9.300087      0.526947      2.910662
  H      -7.630216     -1.287350      2.629702
  H       0.017852     -3.972242      7.109973
  H      -0.081762     -4.091486      5.336522
  H       0.003179     -5.564830      6.327613
  H      -2.273492     -3.506351      6.447675
  H      -3.411676     -4.858305      7.963007
  H      -1.746344     -4.694389      8.524505
  H      -0.405562     -6.598412      8.991633
  H      -0.228219     -9.054663      9.265424
  H      -2.967894    -11.434857      8.494301
  H      -1.362131    -11.236336      9.270896
  H      -3.984542     -9.545837      7.218699
  H      -4.132818     -7.096657      6.899223
  N      -4.833738     -2.586326      5.462617
  H      -3.997973     -2.037656      5.686868
  H      -5.304130     -2.784634      6.359742
  H      -5.451665     -1.953679      4.945040
  N      -5.201723     -5.178409      6.122986
  N      -5.733180     -5.105875      7.132690
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.243280661629
  N      -3.822560     -3.526696      2.703851
  C      -3.588168     -4.352098      1.519891
  C      -3.064139     -5.709994      1.950036
  N      -3.884403     -6.245976      3.077414
  C      -5.140924     -6.870709      2.556087
  C      -6.332221     -6.505360      3.435138
  N      -6.249268     -5.087281      3.723527
  Mo     -4.379607     -4.530042      4.360646
  N      -2.602296     -5.126954      5.210738
  C      -2.031856     -6.372043      4.697876
  C      -3.084874     -7.163113      3.929095
  H      -1.644307     -7.025833      5.496385
  H      -1.161674     -6.170827      4.035702
  H      -3.784067     -7.636605      4.631000
  H      -2.614398     -7.953105      3.313153
  H      -7.254696     -6.775116      2.887579
  H      -6.329714     -7.120880      4.361315
  H      -5.314928     -6.448305      1.557266
  H      -5.002569     -7.960247      2.451697
  H      -2.841709     -3.911176      0.837043
  H      -4.518863     -4.479482      0.924731
  H      -2.034683     -5.596005      2.308430
  H      -3.059263     -6.430632      1.112846
  C      -4.256641     -1.623760      1.110202
  C      -3.767858     -2.085598      2.488985
  C      -2.366031     -1.486352      2.839171
  C      -1.222352     -2.106149      2.092306
  C      -0.633563     -3.283970      2.578781
  C       0.393542     -3.913667      1.881142
  C       0.863815     -3.384823      0.670959
  C       1.966098     -4.056617     -0.075420
  Cl      3.614173     -3.451250      0.456279
  C       0.285734     -2.203862      0.184767
  C      -0.741116     -1.573674      0.886815
  C      -8.544974     -5.034155      4.742347
  C      -7.485102     -4.343362      3.874933
  C      -8.057303     -3.941500      2.476300
  C      -9.094335     -2.860521      2.555229
  C     -10.467025     -3.149258      2.592680
  C     -11.412143     -2.134935      2.732735
  C     -11.012815     -0.795705      2.838143
  C     -12.021974      0.289885      2.998070
  Cl    -12.378933      0.625014      4.766973
  C      -9.643369     -0.498464      2.793391
  C      -8.701826     -1.515242      2.653699
  C      -0.412428     -4.582193      6.287255
  C      -1.945146     -4.577899      6.394970
  C      -2.386012     -5.183766      7.774178
  C      -2.262916     -6.671815      7.941915
  C      -1.158754     -7.240942      8.595051
  C      -1.042708     -8.622165      8.746685
  C      -2.038107     -9.478770      8.258908
  C      -1.912272    -10.956140      8.407366
  Cl     -1.113753    -11.715710      6.936707
  C      -3.151601     -8.915477      7.618476
  C      -3.262518     -7.537337      7.463681
  H      -5.253860     -2.036568      0.898910
  H      -4.328954     -0.526628      1.087558
  H      -3.582048     -1.928948      0.298876
  H      -4.453954     -1.616989      3.215787
  H      -2.395850     -0.398319      2.665612
  H      -2.212276     -1.648845      3.917746
  H      -1.016083     -3.716264      3.505484
  H       0.843078     -4.826826      2.280159
  H       1.922829     -3.855703     -1.151306
  H       1.989664     -5.137145      0.102787
  H       0.649437     -1.773830     -0.751510
  H      -1.176586     -0.651961      0.493650
  H      -9.414600     -4.377799      4.888368
  H      -8.901852     -5.960897      4.268721
  H      -8.134276     -5.287249      5.728371
  H      -7.222479     -3.391936      4.372538
  H      -7.201246     -3.597633      1.877149
  H      -8.470405     -4.839306      1.989309
  H     -10.796119     -4.187400      2.507274
  H     -12.476229     -2.381513      2.760356
  H     -11.673472      1.246080      2.593193
  H     -12.989829      0.027464      2.557561
  H      -9.317914      0.542161      2.865709
  H      -7.638085     -1.266211      2.605157
  H       0.026199     -4.011282      7.118414
  H      -0.078141     -4.126493      5.345384
  H      -0.005216     -5.602615      6.334164
  H      -2.258998     -3.520282      6.457602
  H      -3.425847     -4.886596      7.955678
  H      -1.771681     -4.687624      8.543206
  H      -0.379940     -6.587460      8.995574
  H      -0.170866     -9.043545      9.252982
  H      -2.885134    -11.453014      8.486325
  H      -1.276367    -11.238921      9.252935
  H      -3.935561     -9.570553      7.230086
  H      -4.112033     -7.116830      6.925757
  N      -4.806638     -2.600009      5.508091
  H      -3.962708     -2.063575      5.731339
  H      -5.271797     -2.805209      6.406376
  H      -5.422852     -1.954123      5.004894
  N      -5.234105     -5.193616      6.126434
  N      -5.779158     -5.121709      7.127916
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.243766411774
  N      -3.818349     -3.522835      2.731144
  C      -3.607955     -4.344712      1.540909
  C      -3.085911     -5.707401      1.958132
  N      -3.902290     -6.247524      3.086272
  C      -5.162660     -6.868738      2.569248
  C      -6.353099     -6.484171      3.442044
  N      -6.254015     -5.065814      3.721664
  Mo     -4.381684     -4.533131      4.380050
  N      -2.612565     -5.147088      5.230357
  C      -2.044632     -6.386552      4.702151
  C      -3.102527     -7.169752      3.932587
  H      -1.653096     -7.049091      5.491514
  H      -1.178654     -6.179100      4.036418
  H      -3.801844     -7.642429      4.635136
  H      -2.636404     -7.959811      3.313455
  H      -7.277099     -6.746891      2.893535
  H      -6.359484     -7.093980      4.371955
  H      -5.331362     -6.458634      1.564445
  H      -5.032193     -7.960440      2.479842
  H      -2.871530     -3.906036      0.845801
  H      -4.549587     -4.467284      0.961801
  H      -2.054203     -5.599896      2.312094
  H      -3.087735     -6.421899      1.115707
  C      -4.258142     -1.608407      1.152792
  C      -3.758173     -2.080827      2.524012
  C      -2.350053     -1.489281      2.863027
  C      -1.215742     -2.112366      2.104787
  C      -0.626938     -3.293452      2.583288
  C       0.390773     -3.925804      1.874387
  C       0.852123     -3.395689      0.661350
  C       1.945511     -4.069576     -0.096151
  Cl      3.600024     -3.470194      0.422057
  C       0.274685     -2.211059      0.183456
  C      -0.743263     -1.578755      0.896384
  C      -8.547253     -4.975471      4.742999
  C      -7.481429     -4.306252      3.865672
  C      -8.052474     -3.917209      2.463128
  C      -9.099352     -2.844783      2.530062
  C     -10.469561     -3.145718      2.559691
  C     -11.424809     -2.139206      2.686545
  C     -11.038450     -0.795774      2.785862
  C     -12.058609      0.281508      2.931302
  Cl    -12.426135      0.630191      4.695464
  C      -9.671502     -0.486356      2.748643
  C      -8.719837     -1.495352      2.622180
  C      -0.408796     -4.622638      6.294972
  C      -1.940564     -4.598053      6.406488
  C      -2.390392     -5.194923      7.785241
  C      -2.245917     -6.680333      7.956546
  C      -1.129572     -7.238454      8.597599
  C      -0.996215     -8.619210      8.739855
  C      -1.984620     -9.485096      8.254072
  C      -1.839421    -10.961750      8.392781
  Cl     -1.042961    -11.702785      6.911825
  C      -3.110217     -8.932439      7.625504
  C      -3.238538     -7.554856      7.481108
  H      -5.259827     -2.013842      0.948685
  H      -4.324021     -0.510765      1.137169
  H      -3.593719     -1.912965      0.332861
  H      -4.434647     -1.613711      3.260705
  H      -2.376661     -0.400980      2.690823
  H      -2.186833     -1.653007      3.940016
  H      -1.001097     -3.725119      3.513636
  H       0.840309     -4.842161      2.265915
  H       1.893315     -3.866514     -1.171227
  H       1.967333     -5.150488      0.079873
  H       0.631792     -1.780024     -0.754862
  H      -1.178964     -0.654474      0.509633
  H      -9.410260     -4.309019      4.882277
  H      -8.914165     -5.904419      4.281371
  H      -8.138047     -5.220789      5.731392
  H      -7.207103     -3.351448      4.350870
  H      -7.197646     -3.570597      1.863933
  H      -8.456479     -4.821735      1.981098
  H     -10.788617     -4.187348      2.478923
  H     -12.486771     -2.395309      2.708327
  H     -11.717728      1.237143      2.518693
  H     -13.022054      0.005509      2.489448
  H      -9.355993      0.557636      2.816143
  H      -7.658258     -1.236985      2.579160
  H       0.038297     -4.059153      7.126738
  H      -0.070962     -4.167539      5.354088
  H      -0.014419     -5.647899      6.338725
  H      -2.238575     -3.535604      6.466092
  H      -3.438541     -4.914592      7.945861
  H      -1.796598     -4.683522      8.560372
  H      -0.355455     -6.578076      8.995803
  H      -0.115651     -9.033419      9.236833
  H      -2.805689    -11.470609      8.476024
  H      -1.193753    -11.241596      9.231882
  H      -3.889205     -9.594935      7.239905
  H      -4.094490     -7.136657      6.951239
  N      -4.772617     -2.611161      5.553693
  H      -3.919278     -2.089090      5.774847
  H      -5.232190     -2.822177      6.453333
  H      -5.385861     -1.951030      5.065618
  N      -5.264545     -5.205384      6.130403
  N      -5.822982     -5.136956      7.126245
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244067251549
  N      -3.814876     -3.512470      2.767129
  C      -3.627048     -4.328212      1.570027
  C      -3.105115     -5.695393      1.972553
  N      -3.916594     -6.241834      3.101069
  C      -5.180696     -6.859432      2.588052
  C      -6.370285     -6.457971      3.455450
  N      -6.255680     -5.040165      3.730255
  Mo     -4.380934     -4.531986      4.408834
  N      -2.618743     -5.163380      5.256559
  C      -2.052223     -6.395193      4.709506
  C      -3.115007     -7.170130      3.939138
  H      -1.654923     -7.067313      5.487791
  H      -1.191623     -6.178432      4.039849
  H      -3.812878     -7.644162      4.642408
  H      -2.653526     -7.958520      3.314468
  H      -7.295206     -6.711942      2.904162
  H      -6.386717     -7.064626      4.387253
  H      -5.344907     -6.460741      1.577961
  H      -5.057715     -7.952901      2.511893
  H      -2.900641     -3.889572      0.864314
  H      -4.579031     -4.445554      1.006607
  H      -2.071375     -5.592536      2.322236
  H      -3.112657     -6.403090      1.124471
  C      -4.263488     -1.582215      1.210571
  C      -3.747677     -2.069442      2.570641
  C      -2.330462     -1.490769      2.892964
  C      -1.212342     -2.119177      2.115564
  C      -0.627725     -3.308488      2.578476
  C       0.374859     -3.945127      1.852159
  C       0.824924     -3.410912      0.636641
  C       1.903847     -4.088078     -0.138556
  Cl      3.568831     -3.502801      0.361911
  C       0.251158     -2.218547      0.173652
  C      -0.752024     -1.582406      0.903853
  C      -8.548717     -4.909481      4.748904
  C      -7.474846     -4.264913      3.862434
  C      -8.040786     -3.893646      2.453271
  C      -9.099275     -2.831404      2.500520
  C     -10.466380     -3.147052      2.518229
  C     -11.433975     -2.149972      2.624383
  C     -11.063546     -0.801400      2.713938
  C     -12.097062      0.265865      2.836854
  Cl    -12.482911      0.633905      4.593192
  C      -9.699745     -0.477327      2.688315
  C      -8.735736     -1.476927      2.582564
  C      -0.401317     -4.665264      6.310354
  C      -1.931889     -4.619514      6.427092
  C      -2.389444     -5.212160      7.804473
  C      -2.226346     -6.695804      7.975566
  C      -1.098871     -7.245546      8.603757
  C      -0.950005     -8.626061      8.733871
  C      -1.932304     -9.499142      8.248106
  C      -1.769578    -10.975193      8.374071
  Cl     -0.975719    -11.695557      6.881828
  C      -3.068989     -8.954779      7.632237
  C      -3.212376     -7.577670      7.500771
  H      -5.271095     -1.977994      1.017062
  H      -4.320714     -0.483998      1.204441
  H      -3.613238     -1.885635      0.378886
  H      -4.409516     -1.603912      3.321482
  H      -2.351142     -0.401556      2.725687
  H      -2.152886     -1.660078      3.966810
  H      -0.991720     -3.741589      3.512039
  H       0.821817     -4.867829      2.231491
  H       1.839489     -3.878553     -1.211729
  H       1.920584     -5.170083      0.031144
  H       0.600000     -1.784330     -0.766302
  H      -1.185077     -0.652024      0.528988
  H      -9.404576     -4.232006      4.878638
  H      -8.926009     -5.840896      4.300533
  H      -8.143015     -5.145511      5.740747
  H      -7.189629     -3.305810      4.332855
  H      -7.185955     -3.545417      1.854818
  H      -8.433018     -4.807060      1.978403
  H     -10.773191     -4.192929      2.444937
  H     -12.493242     -2.417665      2.637245
  H     -11.763947      1.219860      2.414186
  H     -13.053684     -0.027143      2.391138
  H      -9.396316      0.570706      2.748346
  H      -7.676800     -1.206910      2.548171
  H       0.055646     -4.113507      7.144687
  H      -0.060004     -4.207363      5.372024
  H      -0.021171     -5.695867      6.346150
  H      -2.213116     -3.552467      6.487335
  H      -3.444293     -4.947285      7.947114
  H      -1.814336     -4.689394      8.586142
  H      -0.328644     -6.580071      9.000912
  H      -0.061421     -9.034905      9.220899
  H      -2.729618    -11.495236      8.460237
  H      -1.114820    -11.254283      9.206351
  H      -3.843548     -9.622917      7.247541
  H      -4.073911     -7.160603      6.979904
  N      -4.738421     -2.620468      5.610395
  H      -3.876528     -2.111280      5.828283
  H      -5.190702     -2.838562      6.511808
  H      -5.350272     -1.947228      5.138721
  N      -5.288548     -5.216499      6.142330
  N      -5.858448     -5.155526      7.130305
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244220417549
  N      -3.822711     -3.512568      2.810380
  C      -3.665239     -4.322061      1.605534
  C      -3.142728     -5.694366      1.990287
  N      -3.943565     -6.246259      3.123533
  C      -5.213764     -6.860014      2.620137
  C      -6.399546     -6.439355      3.484847
  N      -6.266200     -5.022603      3.754635
  Mo     -4.386657     -4.541279      4.446588
  N      -2.629366     -5.189462      5.285654
  C      -2.066344     -6.413799      4.717704
  C      -3.136788     -7.180677      3.950084
  H      -1.660878     -7.095213      5.483523
  H      -1.213614     -6.187540      4.041350
  H      -3.830377     -7.656333      4.656673
  H      -2.682295     -7.967271      3.318094
  H      -7.326682     -6.682497      2.932151
  H      -6.425812     -7.042822      4.418370
  H      -5.376645     -6.474924      1.604615
  H      -5.099532     -7.955273      2.558809
  H      -2.953006     -3.884025      0.885133
  H      -4.631057     -4.432592      1.064402
  H      -2.105201     -5.596638      2.329723
  H      -3.161292     -6.395387      1.136904
  C      -4.290035     -1.570092      1.277066
  C      -3.752061     -2.068562      2.624214
  C      -2.328121     -1.493453      2.926428
  C      -1.221372     -2.118495      2.130344
  C      -0.619166     -3.301577      2.586802
  C       0.372458     -3.935122      1.842889
  C       0.794814     -3.402804      0.616644
  C       1.862940     -4.075737     -0.177050
  Cl      3.533088     -3.475932      0.287670
  C       0.205273     -2.215297      0.161120
  C      -0.787193     -1.582690      0.908623
  C      -8.561104     -4.835660      4.762086
  C      -7.474242     -4.226769      3.865968
  C      -8.028806     -3.879896      2.446350
  C      -9.089252     -2.818596      2.463043
  C     -10.455982     -3.136326      2.464872
  C     -11.426642     -2.139474      2.540597
  C     -11.059793     -0.788999      2.614604
  C     -12.096782      0.278113      2.704640
  Cl    -12.505244      0.678478      4.448770
  C      -9.696300     -0.463045      2.605046
  C      -8.729264     -1.462381      2.529668
  C      -0.395574     -4.706445      6.317576
  C      -1.924342     -4.648183      6.446934
  C      -2.381250     -5.238441      7.824320
  C      -2.197255     -6.719468      7.993548
  C      -1.055118     -7.257755      8.604501
  C      -0.886326     -8.637086      8.721645
  C      -1.861634     -9.519681      8.239152
  C      -1.676509    -10.994335      8.350578
  Cl     -0.888561    -11.690261      6.843959
  C      -3.012830     -8.986725      7.640443
  C      -3.176487     -7.610754      7.522921
  H      -5.301877     -1.961780      1.097999
  H      -4.344055     -0.471722      1.279415
  H      -3.655054     -1.869971      0.432356
  H      -4.399037     -1.607354      3.390423
  H      -2.351285     -0.403892      2.761829
  H      -2.133376     -1.664510      3.997011
  H      -0.959433     -3.731223      3.530886
  H       0.832571     -4.853825      2.215994
  H       1.775760     -3.871509     -1.249617
  H       1.891146     -5.156791     -0.003001
  H       0.533409     -1.782261     -0.786755
  H      -1.233436     -0.656396      0.539316
  H      -9.406397     -4.142318      4.876187
  H      -8.952666     -5.769674      4.331390
  H      -8.162462     -5.058852      5.759537
  H      -7.175072     -3.262007      4.315667
  H      -7.169846     -3.541937      1.847632
  H      -8.415884     -4.802384      1.985096
  H     -10.760208     -4.183722      2.403562
  H     -12.485529     -2.408911      2.541420
  H     -11.760461      1.224753      2.268197
  H     -13.047184     -0.025366      2.252717
  H      -9.395191      0.586218      2.653798
  H      -7.670422     -1.190529      2.508595
  H       0.072021     -4.165625      7.153227
  H      -0.057934     -4.241706      5.381186
  H      -0.023652     -5.739968      6.341461
  H      -2.193475     -3.578029      6.508855
  H      -3.442060     -4.990603      7.954614
  H      -1.821694     -4.704706      8.609805
  H      -0.289092     -6.585222      8.997693
  H       0.013119     -9.037869      9.195169
  H      -2.628099    -11.528693      8.442564
  H      -1.008999    -11.270998      9.173476
  H      -3.782180     -9.662687      7.259185
  H      -4.047702     -7.197207      7.015143
  N      -4.706849     -2.641363      5.676573
  H      -3.836358     -2.142990      5.884665
  H      -5.145080     -2.866488      6.582807
  H      -5.321412     -1.956947      5.225061
  N      -5.311319     -5.239749      6.166856
  N      -5.888628     -5.191160      7.152658
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244307961866
  N      -3.824944     -3.498397      2.859204
  C      -3.677508     -4.297715      1.646965
  C      -3.149138     -5.671667      2.017965
  N      -3.944635     -6.235478      3.149296
  C      -5.213326     -6.851916      2.644433
  C      -6.402867     -6.428533      3.503744
  N      -6.266228     -5.012975      3.777198
  Mo     -4.389710     -4.541577      4.486586
  N      -2.634949     -5.193534      5.324432
  C      -2.064005     -6.406829      4.740132
  C      -3.131681     -7.172388      3.967245
  H      -1.651558     -7.094196      5.496770
  H      -1.215428     -6.165588      4.063868
  H      -3.821790     -7.656797      4.671357
  H      -2.674556     -7.952033      3.328577
  H      -7.327420     -6.666815      2.944521
  H      -6.437227     -7.034123      4.435465
  H      -5.373230     -6.472944      1.626156
  H      -5.098357     -7.947391      2.588840
  H      -2.971762     -3.853707      0.923716
  H      -4.648484     -4.404826      1.114227
  H      -2.111043     -5.571582      2.355639
  H      -3.167170     -6.365950      1.159155
  C      -4.300951     -1.534803      1.356423
  C      -3.744096     -2.053509      2.688120
  C      -2.308058     -1.498651      2.968557
  C      -1.228024     -2.124724      2.137573
  C      -0.632891     -3.323889      2.560069
  C       0.329175     -3.960996      1.781334
  C       0.728484     -3.415817      0.553067
  C       1.765338     -4.092356     -0.278113
  Cl      3.455830     -3.524043      0.151436
  C       0.146160     -2.212413      0.131027
  C      -0.817333     -1.576825      0.913037
  C      -8.569447     -4.800279      4.758895
  C      -7.470918     -4.209541      3.865248
  C      -8.009303     -3.879429      2.435567
  C      -9.069166     -2.817379      2.426376
  C     -10.436042     -3.134039      2.408076
  C     -11.406941     -2.135819      2.459334
  C     -11.040176     -0.785035      2.528463
  C     -12.077565      0.283577      2.591950
  Cl    -12.512550      0.701834      4.325471
  C      -9.676398     -0.460313      2.539625
  C      -8.709149     -1.460973      2.488696
  C      -0.401262     -4.708993      6.358046
  C      -1.930130     -4.658128      6.488840
  C      -2.385767     -5.261860      7.860583
  C      -2.185056     -6.741875      8.018294
  C      -1.035556     -7.272721      8.621966
  C      -0.850252     -8.651080      8.724196
  C      -1.815554     -9.540140      8.233517
  C      -1.612017    -11.013556      8.328470
  Cl     -0.817242    -11.682824      6.813503
  C      -2.974255     -9.014900      7.642531
  C      -3.154395     -7.639760      7.540311
  H      -5.319656     -1.914541      1.191353
  H      -4.343587     -0.436011      1.370858
  H      -3.684077     -1.832634      0.497624
  H      -4.371096     -1.594513      3.472103
  H      -2.322199     -0.406479      2.820908
  H      -2.091580     -1.688672      4.031747
  H      -0.956285     -3.763309      3.505492
  H       0.783249     -4.892885      2.127966
  H       1.653443     -3.870756     -1.344925
  H       1.781839     -5.176203     -0.120701
  H       0.456930     -1.769813     -0.818278
  H      -1.259409     -0.638878      0.569123
  H      -9.411550     -4.100567      4.857346
  H      -8.963280     -5.737183      4.336294
  H      -8.180988     -5.014002      5.762513
  H      -7.170261     -3.240392      4.304219
  H      -7.143888     -3.549530      1.841421
  H      -8.391785     -4.807413      1.981521
  H     -10.740313     -4.181639      2.350448
  H     -12.465936     -2.404452      2.444534
  H     -11.733900      1.225604      2.151254
  H     -13.021130     -0.023837      2.128516
  H      -9.374993      0.588999      2.585524
  H      -7.649889     -1.189765      2.485026
  H       0.064560     -4.177690      7.200817
  H      -0.065850     -4.229721      5.428175
  H      -0.025076     -5.741075      6.367578
  H      -2.202320     -3.589204      6.558948
  H      -3.450616     -5.028434      7.985696
  H      -1.837507     -4.726841      8.653122
  H      -0.276687     -6.595409      9.020735
  H       0.054662     -9.046205      9.192029
  H      -2.556718    -11.560806      8.415756
  H      -0.940165    -11.290866      9.147628
  H      -3.736056     -9.696028      7.255400
  H      -4.031054     -7.229843      7.039162
  N      -4.708068     -2.653926      5.735889
  H      -3.837688     -2.154119      5.940808
  H      -5.137845     -2.888173      6.643545
  H      -5.329249     -1.968115      5.295640
  N      -5.324806     -5.260312      6.192374
  N      -5.910003     -5.230523      7.174585
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244457917568
  N      -3.831840     -3.495822      2.903676
  C      -3.698453     -4.289878      1.686485
  C      -3.165926     -5.665044      2.047277
  N      -3.952202     -6.234747      3.182326
  C      -5.221347     -6.855450      2.682734
  C      -6.411788     -6.425610      3.538382
  N      -6.270336     -5.010475      3.810466
  Mo     -4.394810     -4.546264      4.528125
  N      -2.640592     -5.199892      5.362587
  C      -2.063143     -6.403497      4.764218
  C      -3.130006     -7.170925      3.992070
  H      -1.640915     -7.093648      5.512821
  H      -1.221000     -6.149092      4.084822
  H      -3.813936     -7.662454      4.697249
  H      -2.671666     -7.945136      3.347702
  H      -7.335522     -6.660495      2.976395
  H      -6.451766     -7.029948      4.470452
  H      -5.381486     -6.486580      1.660798
  H      -5.105994     -7.951336      2.636606
  H      -3.000583     -3.843529      0.957070
  H      -4.676213     -4.393330      1.165502
  H      -2.125798     -5.563215      2.378084
  H      -3.188524     -6.356240      1.186162
  C      -4.319828     -1.521358      1.421375
  C      -3.743863     -2.050776      2.740658
  C      -2.300039     -1.504201      2.999292
  C      -1.238436     -2.120465      2.137476
  C      -0.619498     -3.314401      2.540628
  C       0.323016     -3.943310      1.731754
  C       0.678807     -3.394214      0.491956
  C       1.693933     -4.062033     -0.372435
  Cl      3.392522     -3.479040      0.002144
  C       0.074613     -2.194726      0.089838
  C      -0.869017     -1.567464      0.902018
  C      -8.578389     -4.764120      4.767612
  C      -7.470102     -4.198141      3.870926
  C      -7.995401     -3.892708      2.431041
  C      -9.046997     -2.822988      2.393113
  C     -10.416012     -3.129072      2.360767
  C     -11.379411     -2.122509      2.384752
  C     -11.002672     -0.773798      2.439889
  C     -12.032085      0.303838      2.473514
  Cl    -12.485528      0.752994      4.194571
  C      -9.636525     -0.459830      2.465863
  C      -8.676832     -1.468757      2.442478
  C      -0.407182     -4.705993      6.389927
  C      -1.935471     -4.670864      6.529380
  C      -2.380971     -5.292225      7.897087
  C      -2.172087     -6.773153      8.039496
  C      -1.016561     -7.302637      8.633237
  C      -0.822076     -8.680648      8.721872
  C      -1.783886     -9.571389      8.227198
  C      -1.569990    -11.044236      8.306909
  Cl     -0.776697    -11.692942      6.782326
  C      -2.948696     -9.048230      7.646670
  C      -3.137832     -7.673403      7.557852
  H      -5.342568     -1.896082      1.270569
  H      -4.357164     -0.422425      1.441736
  H      -3.717791     -1.818128      0.551702
  H      -4.353923     -1.593404      3.538711
  H      -2.315138     -0.410229      2.865136
  H      -2.061993     -1.707591      4.055395
  H      -0.908245     -3.755759      3.496067
  H       0.794963     -4.871773      2.063175
  H       1.545649     -3.841602     -1.435049
  H       1.724900     -5.145675     -0.215732
  H       0.352876     -1.748893     -0.867993
  H      -1.329425     -0.633012      0.573182
  H      -9.416910     -4.057515      4.847145
  H      -8.975377     -5.706649      4.360461
  H      -8.197614     -4.961298      5.777833
  H      -7.166297     -3.222284      4.292354
  H      -7.123570     -3.581060      1.836255
  H      -8.381727     -4.826570      1.992468
  H     -10.728076     -4.174914      2.313793
  H     -12.440255     -2.382926      2.359177
  H     -11.675300      1.236061      2.022533
  H     -12.972189     -0.003411      2.002994
  H      -9.327093      0.587547      2.501729
  H      -7.615534     -1.205723      2.451414
  H       0.058483     -4.184173      7.238729
  H      -0.081927     -4.207855      5.466276
  H      -0.020715     -5.734349      6.379787
  H      -2.215802     -3.604931      6.610936
  H      -3.446929     -5.066881      8.027861
  H      -1.833824     -4.761820      8.693519
  H      -0.260189     -6.624381      9.035094
  H       0.087336     -9.074284      9.182195
  H      -2.510387    -11.599125      8.392784
  H      -0.892946    -11.324818      9.120689
  H      -3.707818     -9.730670      7.256536
  H      -4.019682     -7.264834      7.065776
  N      -4.714599     -2.663653      5.784946
  H      -3.845938     -2.156926      5.980104
  H      -5.131903     -2.901581      6.697075
  H      -5.346646     -1.982573      5.352677
  N      -5.331632     -5.277501      6.225983
  N      -5.917396     -5.265308      7.206536
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244668399033
  N      -3.847061     -3.487285      2.959048
  C      -3.724904     -4.274035      1.735180
  C      -3.187759     -5.650090      2.084380
  N      -3.962732     -6.228094      3.223633
  C      -5.231565     -6.856135      2.730400
  C      -6.423738     -6.423009      3.583010
  N      -6.280785     -5.008803      3.857656
  Mo     -4.407333     -4.547583      4.579867
  N      -2.651321     -5.198041      5.407515
  C      -2.063188     -6.388283      4.792655
  C      -3.126564     -7.161855      4.022099
  H      -1.625745     -7.079233      5.531656
  H      -1.230767     -6.115297      4.108577
  H      -3.800737     -7.665376      4.728012
  H      -2.663890     -7.926755      3.369770
  H      -7.346593     -6.655321      3.018833
  H      -6.467244     -7.027896      4.514220
  H      -5.393495     -6.498339      1.704758
  H      -5.112732     -7.952028      2.694060
  H      -3.033893     -3.823367      1.002071
  H      -4.708371     -4.372491      1.224541
  H      -2.145219     -5.544565      2.407057
  H      -3.215119     -6.337848      1.220805
  C      -4.338112     -1.499535      1.501117
  C      -3.743734     -2.043091      2.806549
  C      -2.289033     -1.513912      3.042450
  C      -1.250151     -2.123074      2.148273
  C      -0.595063     -3.301936      2.538876
  C       0.322931     -3.926460      1.699241
  C       0.616707     -3.387471      0.438933
  C       1.602109     -4.052065     -0.461596
  Cl      3.306698     -3.438702     -0.172346
  C      -0.020943     -2.200903      0.049543
  C      -0.938640     -1.577516      0.893409
  C      -8.593263     -4.726784      4.782740
  C      -7.475966     -4.189687      3.880800
  C      -7.988392     -3.918789      2.429485
  C      -9.024211     -2.835281      2.356115
  C     -10.396826     -3.122163      2.309170
  C     -11.345535     -2.101412      2.297078
  C     -10.949730     -0.757477      2.329476
  C     -11.963278      0.335607      2.322920
  Cl    -12.435266      0.831430      4.026122
  C      -9.579510     -0.462842      2.370794
  C      -8.634595     -1.485783      2.384059
  C      -0.424155     -4.670052      6.419333
  C      -1.950515     -4.676701      6.578582
  C      -2.368335     -5.331745      7.939513
  C      -2.150024     -6.813743      8.053392
  C      -0.985377     -7.342193      8.630894
  C      -0.777921     -8.719294      8.699698
  C      -1.735895     -9.611530      8.200271
  C      -1.508411    -11.083340      8.257416
  Cl     -0.719322    -11.702513      6.718419
  C      -2.909334     -9.090249      7.636022
  C      -3.111889     -7.716078      7.566698
  H      -5.366457     -1.865172      1.366245
  H      -4.364891     -0.400326      1.526283
  H      -3.753448     -1.798875      0.620601
  H      -4.331476     -1.585185      3.620437
  H      -2.299563     -0.417870      2.924334
  H      -2.029855     -1.735129      4.089926
  H      -0.834117     -3.733846      3.511776
  H       0.822318     -4.843162      2.022765
  H       1.402523     -3.848745     -1.519217
  H       1.656748     -5.132847     -0.292072
  H       0.211476     -1.762680     -0.923879
  H      -1.426692     -0.653912      0.574500
  H      -9.430780     -4.016214      4.836522
  H      -8.989334     -5.679328      4.398522
  H      -8.219646     -4.897773      5.800888
  H      -7.171177     -3.203824      4.277601
  H      -7.109009     -3.636456      1.831340
  H      -8.386411     -4.858509      2.014442
  H     -10.723501     -4.164141      2.278842
  H     -12.409596     -2.346898      2.260288
  H     -11.585798      1.251718      1.856109
  H     -12.900824      0.031308      1.845435
  H      -9.255115      0.580457      2.389232
  H      -7.569924     -1.237606      2.404306
  H       0.040332     -4.155186      7.273051
  H      -0.126425     -4.142863      5.501736
  H      -0.009688     -5.687099      6.379123
  H      -2.256116     -3.619902      6.682160
  H      -3.433563     -5.115785      8.092026
  H      -1.812246     -4.813868      8.737884
  H      -0.231927     -6.662849      9.036500
  H       0.138291     -9.110903      9.148139
  H      -2.442825    -11.648554      8.341649
  H      -0.823464    -11.369307      9.062708
  H      -3.665323     -9.773962      7.241906
  H      -4.003997     -7.311899      7.089367
  N      -4.745709     -2.668550      5.837192
  H      -3.883977     -2.146197      6.021901
  H      -5.150508     -2.908121      6.753923
  H      -5.393282     -2.000188      5.407790
  N      -5.332249     -5.298415      6.272971
  N      -5.910391     -5.318709      7.257254
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244786967676
  N      -3.842757     -3.487649      2.979341
  C      -3.721799     -4.274943      1.754825
  C      -3.187546     -5.651585      2.104984
  N      -3.962406     -6.227669      3.245712
  C      -5.231030     -6.857145      2.752806
  C      -6.425182     -6.419238      3.600492
  N      -6.281019     -5.005074      3.874810
  Mo     -4.409837     -4.545833      4.600789
  N      -2.656117     -5.195787      5.431733
  C      -2.063879     -6.383662      4.816099
  C      -3.124370     -7.160100      4.044291
  H      -1.623491     -7.073082      5.554656
  H      -1.232719     -6.106835      4.132099
  H      -3.797414     -7.666279      4.749231
  H      -2.658597     -7.922951      3.391736
  H      -7.347177     -6.650671      3.034803
  H      -6.471935     -7.022680      4.532436
  H      -5.390248     -6.505526      1.724503
  H      -5.112475     -7.953245      2.723062
  H      -3.029465     -3.825972      1.022257
  H      -4.705246     -4.370548      1.244045
  H      -2.144506     -5.546046      2.426027
  H      -3.216716     -6.340833      1.242661
  C      -4.321267     -1.492088      1.527920
  C      -3.723998     -2.044616      2.828441
  C      -2.262470     -1.530781      3.058893
  C      -1.237411     -2.127119      2.140289
  C      -0.573038     -3.309579      2.502908
  C       0.329774     -3.921994      1.637757
  C       0.599311     -3.365705      0.379730
  C       1.566604     -4.018303     -0.548647
  Cl      3.276366     -3.406853     -0.287267
  C      -0.045754     -2.174175      0.018791
  C      -0.948214     -1.563519      0.887643
  C      -8.593447     -4.710021      4.789668
  C      -7.474803     -4.184103      3.882625
  C      -7.986934     -3.928460      2.428543
  C      -9.019102     -2.841883      2.344922
  C     -10.392016     -3.125411      2.289300
  C     -11.338088     -2.102301      2.265578
  C     -10.939092     -0.759318      2.295241
  C     -11.949569      0.336484      2.275745
  Cl    -12.433256      0.841771      3.972872
  C      -9.568401     -0.467989      2.346206
  C      -8.626205     -1.493199      2.371028
  C      -0.438542     -4.649272      6.452858
  C      -1.964706     -4.679035      6.610452
  C      -2.373322     -5.350606      7.966127
  C      -2.153737     -6.833234      8.067426
  C      -0.988144     -7.363150      8.642090
  C      -0.778136     -8.740134      8.704417
  C      -1.734929     -9.631428      8.200808
  C      -1.505548    -11.103155      8.251040
  Cl     -0.714376    -11.713792      6.709610
  C      -2.908950     -9.108827      7.639110
  C      -3.114182     -7.734564      7.575962
  H      -5.353432     -1.848678      1.398433
  H      -4.337716     -0.392650      1.554082
  H      -3.744714     -1.796313      0.643839
  H      -4.301044     -1.583264      3.647689
  H      -2.266039     -0.432272      2.964058
  H      -1.994604     -1.776203      4.098737
  H      -0.794934     -3.755854      3.473613
  H       0.834500     -4.843262      1.939105
  H       1.345132     -3.802639     -1.599468
  H       1.625158     -5.100995     -0.392993
  H       0.169005     -1.722409     -0.952532
  H      -1.441514     -0.635254      0.591347
  H      -9.432389     -4.000265      4.832867
  H      -8.986967     -5.668404      4.417580
  H      -8.220143     -4.867284      5.810308
  H      -7.170243     -3.193471      4.267577
  H      -7.106757     -3.656839      1.826820
  H      -8.390270     -4.870445      2.023987
  H     -10.720915     -4.166754      2.260536
  H     -12.402480     -2.345234      2.221682
  H     -11.565838      1.249285      1.807525
  H     -12.884253      0.032468      1.792482
  H      -9.241588      0.574599      2.363117
  H      -7.561360     -1.247431      2.399266
  H       0.018923     -4.135934      7.311331
  H      -0.149294     -4.109500      5.540231
  H      -0.008354     -5.659533      6.402306
  H      -2.285888     -3.628015      6.724601
  H      -3.437320     -5.135808      8.128956
  H      -1.811562     -4.840613      8.765591
  H      -0.235900     -6.684277      9.050869
  H       0.138713     -9.132288      9.151122
  H      -2.439125    -11.670276      8.331867
  H      -0.820829    -11.392062      9.055512
  H      -3.663889     -9.791700      7.241398
  H      -4.009429     -7.332700      7.101888
  N      -4.764105     -2.662021      5.846818
  H      -3.907753     -2.128830      6.025596
  H      -5.164938     -2.897272      6.766144
  H      -5.419485     -2.004567      5.412305
  N      -5.331233     -5.300572      6.291553
  N      -5.906968     -5.339136      7.276521
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244862646106
  N      -3.847989     -3.473344      2.969577
  C      -3.724234     -4.261756      1.744463
  C      -3.196217     -5.639297      2.097092
  N      -3.971738     -6.211593      3.239674
  C      -5.241373     -6.842292      2.749192
  C      -6.434845     -6.402928      3.597321
  N      -6.293346     -4.988263      3.872074
  Mo     -4.423208     -4.526319      4.592481
  N      -2.668745     -5.172975      5.421294
  C      -2.073330     -6.360183      4.808485
  C      -3.130977     -7.141981      4.038429
  H      -1.627036     -7.045080      5.547483
  H      -1.245168     -6.081361      4.121650
  H      -3.801883     -7.651052      4.743132
  H      -2.661184     -7.902320      3.385799
  H      -7.358909     -6.637405      3.036804
  H      -6.475800     -7.005041      4.530586
  H      -5.400838     -6.494437      1.719452
  H      -5.122124     -7.938321      2.724231
  H      -3.027589     -3.814884      1.015247
  H      -4.705194     -4.354573      1.229070
  H      -2.152086     -5.536322      2.415898
  H      -3.229104     -6.330560      1.236501
  C      -4.261946     -1.464347      1.517740
  C      -3.689961     -2.034106      2.822275
  C      -2.217938     -1.564051      3.076764
  C      -1.194420     -2.170403      2.163677
  C      -0.555892     -3.368191      2.520678
  C       0.346903     -3.987604      1.659990
  C       0.643557     -3.421606      0.412448
  C       1.610280     -4.081565     -0.511474
  Cl      3.326930     -3.501069     -0.226564
  C       0.024882     -2.214176      0.057435
  C      -0.877938     -1.597563      0.921158
  C      -8.597151     -4.697520      4.804824
  C      -7.490713     -4.172428      3.880452
  C      -8.023534     -3.930172      2.431772
  C      -9.059893     -2.846443      2.356829
  C     -10.431198     -3.137062      2.302431
  C     -11.383067     -2.119093      2.282584
  C     -10.991293     -0.774257      2.315368
  C     -12.007364      0.316497      2.299686
  Cl    -12.491966      0.814778      3.998579
  C      -9.622004     -0.475627      2.365592
  C      -8.674157     -1.495610      2.386415
  C      -0.463318     -4.588681      6.437543
  C      -1.987120     -4.657095      6.604759
  C      -2.372174     -5.348187      7.956715
  C      -2.146216     -6.829914      8.044876
  C      -0.974245     -7.356185      8.610042
  C      -0.756561     -8.732085      8.668404
  C      -1.712888     -9.626522      8.169326
  C      -1.478006    -11.097418      8.216090
  Cl     -0.692274    -11.703078      6.669657
  C      -2.892173     -9.107177      7.615785
  C      -3.105726     -7.733582      7.555766
  H      -5.301938     -1.794352      1.380284
  H      -4.249186     -0.364796      1.542481
  H      -3.687810     -1.785236      0.638152
  H      -4.260469     -1.559897      3.638340
  H      -2.189600     -0.463915      3.004958
  H      -1.973839     -1.839079      4.115051
  H      -0.799445     -3.822905      3.483318
  H       0.829469     -4.921840      1.957877
  H       1.403640     -3.852925     -1.562611
  H       1.648877     -5.166450     -0.365047
  H       0.261363     -1.754876     -0.905367
  H      -1.346602     -0.654588      0.631435
  H      -9.444028     -3.997163      4.846499
  H      -8.981850     -5.665288      4.448496
  H      -8.211465     -4.838079      5.823216
  H      -7.188655     -3.175931      4.252229
  H      -7.151780     -3.663325      1.816029
  H      -8.434400     -4.874045      2.039784
  H     -10.753837     -4.180328      2.270800
  H     -12.446216     -2.367671      2.239479
  H     -11.628372      1.232378      1.833559
  H     -12.940950      0.009068      1.816418
  H      -9.301232      0.568816      2.385029
  H      -7.610965     -1.244001      2.413658
  H      -0.011060     -4.067425      7.294042
  H      -0.196876     -4.039167      5.523408
  H      -0.006864     -5.587242      6.378351
  H      -2.335864     -3.616612      6.733471
  H      -3.433224     -5.135951      8.141562
  H      -1.796535     -4.845483      8.750849
  H      -0.222934     -6.673892      9.015141
  H       0.165036     -9.120541      9.108575
  H      -2.409122    -11.668038      8.300469
  H      -0.788294    -11.385218      9.016720
  H      -3.646452     -9.792584      7.220945
  H      -4.010910     -7.341356      7.088961
  N      -4.804724     -2.634112      5.818078
  H      -3.958319     -2.083052      5.989591
  H      -5.202608     -2.861521      6.740311
  H      -5.471115     -1.995487      5.372203
  N      -5.326082     -5.290004      6.286418
  N      -5.886610     -5.356442      7.279037
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.244985525184
  N      -3.848515     -3.472406      3.005382
  C      -3.740967     -4.255095      1.775606
  C      -3.213694     -5.636342      2.116778
  N      -3.983851     -6.212522      3.261120
  C      -5.255975     -6.841919      2.774678
  C      -6.447429     -6.393837      3.622404
  N      -6.298671     -4.978510      3.891030
  Mo     -4.428942     -4.530991      4.622599
  N      -2.678389     -5.187046      5.449652
  C      -2.081458     -6.368021      4.826291
  C      -3.140480     -7.146131      4.053913
  H      -1.630553     -7.057349      5.558090
  H      -1.256562     -6.082127      4.138315
  H      -3.809860     -7.658193      4.758033
  H      -2.671944     -7.903557      3.397027
  H      -7.372894     -6.626096      3.063180
  H      -6.490563     -6.992377      4.557979
  H      -5.414694     -6.500477      1.742699
  H      -5.140671     -7.938414      2.756938
  H      -3.051620     -3.807035      1.040109
  H      -4.728188     -4.344221      1.270976
  H      -2.167377     -5.538187      2.429422
  H      -3.253722     -6.323105      1.252867
  C      -4.260177     -1.445012      1.578447
  C      -3.675795     -2.033747      2.868336
  C      -2.195723     -1.583193      3.107916
  C      -1.193614     -2.177695      2.163887
  C      -0.554685     -3.385744      2.483132
  C       0.329590     -3.990310      1.592600
  C       0.606678     -3.398663      0.352709
  C       1.555000     -4.041970     -0.601485
  Cl      3.277764     -3.470472     -0.336400
  C      -0.013081     -2.181533      0.034856
  C      -0.897331     -1.580247      0.927799
  C      -8.602540     -4.652582      4.816944
  C      -7.489624     -4.153063      3.884753
  C      -8.017375     -3.934108      2.430824
  C      -9.048570     -2.847480      2.331528
  C     -10.420217     -3.134894      2.270137
  C     -11.368861     -2.114668      2.226182
  C     -10.973210     -0.770690      2.240189
  C     -11.985736      0.322670      2.198517
  Cl    -12.479691      0.852625      3.885064
  C      -9.603426     -0.475357      2.296286
  C      -8.658897     -1.497548      2.341442
  C      -0.471841     -4.605481      6.468551
  C      -1.995534     -4.675125      6.634870
  C      -2.380420     -5.372532      7.983446
  C      -2.137265     -6.851772      8.067030
  C      -0.957177     -7.368614      8.623427
  C      -0.725416     -8.742568      8.673039
  C      -1.675292     -9.643951      8.174065
  C      -1.425757    -11.112705      8.212442
  Cl     -0.641156    -11.703276      6.659662
  C      -2.862741     -9.133792      7.629438
  C      -3.089915     -7.761951      7.577824
  H      -5.306538     -1.760742      1.455195
  H      -4.232791     -0.346013      1.612461
  H      -3.704827     -1.765412      0.686556
  H      -4.229632     -1.561088      3.697084
  H      -2.157610     -0.482037      3.059977
  H      -1.938332     -1.883609      4.136045
  H      -0.780840     -3.858825      3.440964
  H       0.813761     -4.932670      1.860692
  H       1.329928     -3.792218     -1.643998
  H       1.593553     -5.129600     -0.477073
  H       0.207889     -1.702526     -0.922009
  H      -1.366890     -0.629283      0.666800
  H      -9.444961     -3.946308      4.843733
  H      -8.992761     -5.624356      4.477703
  H      -8.220217     -4.777168      5.838389
  H      -7.179247     -3.152612      4.238356
  H      -7.142704     -3.684105      1.811433
  H      -8.433074     -4.882619      2.055648
  H     -10.745618     -4.177684      2.253594
  H     -12.432396     -2.360863      2.178772
  H     -11.600958      1.228960      1.718555
  H     -12.917139      0.009445      1.714768
  H      -9.279642      0.568330      2.301006
  H      -7.594991     -1.248410      2.372378
  H      -0.019643     -4.089229      7.328122
  H      -0.205746     -4.050477      5.557988
  H      -0.015959     -5.603744      6.403977
  H      -2.345188     -3.635418      6.768458
  H      -3.444798     -5.172458      8.162733
  H      -1.814070     -4.865372      8.781493
  H      -0.210720     -6.680716      9.027904
  H       0.202316     -9.124229      9.106168
  H      -2.351070    -11.692478      8.298097
  H      -0.729708    -11.397691      9.008573
  H      -3.612240     -9.824686      7.235147
  H      -4.001049     -7.375604      7.117445
  N      -4.803312     -2.644259      5.859383
  H      -3.957016     -2.091923      6.026519
  H      -5.194580     -2.875358      6.783159
  H      -5.474512     -2.006365      5.419755
  N      -5.339250     -5.309280      6.305077
  N      -5.901713     -5.394276      7.296179
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245083773414
  N      -3.842714     -3.479183      2.999809
  C      -3.739835     -4.262152      1.771054
  C      -3.218561     -5.647159      2.110000
  N      -3.991090     -6.219624      3.254284
  C      -5.266772     -6.841936      2.768753
  C      -6.453968     -6.388232      3.619114
  N      -6.299483     -4.971810      3.880314
  Mo     -4.427986     -4.534602      4.615994
  N      -2.681122     -5.201640      5.443740
  C      -2.090758     -6.386310      4.822354
  C      -3.154532     -7.157460      4.049281
  H      -1.644571     -7.078600      5.554297
  H      -1.262911     -6.107193      4.134760
  H      -3.828503     -7.663238      4.753761
  H      -2.691067     -7.919262      3.393917
  H      -7.381940     -6.620613      3.063800
  H      -6.495350     -6.982801      4.557178
  H      -5.424661     -6.497675      1.737721
  H      -5.158219     -7.939092      2.749884
  H      -3.051301     -3.815873      1.033363
  H      -4.728208     -4.350383      1.267841
  H      -2.171335     -5.558374      2.421279
  H      -3.264515     -6.332209      1.244957
  C      -4.256768     -1.451613      1.573302
  C      -3.672756     -2.039411      2.862888
  C      -2.195223     -1.584790      3.102966
  C      -1.191394     -2.175298      2.158162
  C      -0.551411     -3.383921      2.472355
  C       0.340635     -3.978858      1.582628
  C       0.622569     -3.378422      0.348135
  C       1.581559     -4.010051     -0.603294
  Cl      3.298249     -3.427491     -0.323989
  C      -0.001934     -2.162903      0.033865
  C      -0.893060     -1.570881      0.926145
  C      -8.598540     -4.636770      4.823261
  C      -7.487912     -4.141967      3.885165
  C      -8.020596     -3.924214      2.433107
  C      -9.053762     -2.839775      2.333155
  C     -10.425094     -3.131221      2.282629
  C     -11.376845     -2.113975      2.239160
  C     -10.984669     -0.768901      2.242150
  C     -12.000545      0.321397      2.201782
  Cl    -12.482709      0.859890      3.888963
  C      -9.615326     -0.469626      2.285997
  C      -8.667687     -1.488951      2.330671
  C      -0.469017     -4.641981      6.468151
  C      -1.994417     -4.689094      6.627532
  C      -2.392954     -5.374896      7.979040
  C      -2.140691     -6.852378      8.074979
  C      -0.957839     -7.361873      8.631482
  C      -0.721325     -8.734932      8.685533
  C      -1.668869     -9.641966      8.192369
  C      -1.413812    -11.109645      8.236750
  Cl     -0.630750    -11.704804      6.684983
  C      -2.859867     -9.139013      7.648598
  C      -3.090902     -7.768050      7.592068
  H      -5.303572     -1.767120      1.451644
  H      -4.229444     -0.352658      1.608346
  H      -3.702800     -1.770359      0.679724
  H      -4.230800     -1.567315      3.689972
  H      -2.160085     -0.483676      3.054899
  H      -1.938309     -1.884465      4.131449
  H      -0.778145     -3.862177      3.426774
  H       0.829277     -4.920054      1.846938
  H       1.361514     -3.756373     -1.645917
  H       1.627267     -5.098006     -0.484503
  H       0.220288     -1.677249     -0.919344
  H      -1.367219     -0.621606      0.666699
  H      -9.438862     -3.928299      4.851515
  H      -8.992151     -5.608034      4.486451
  H      -8.213468     -4.760880      5.843559
  H      -7.170974     -3.143013      4.236759
  H      -7.148133     -3.675130      1.809841
  H      -8.436846     -4.873882      2.061475
  H     -10.747555     -4.175035      2.275811
  H     -12.440002     -2.363398      2.200899
  H     -11.622261      1.225873      1.713317
  H     -12.934796      0.002630      1.727270
  H      -9.294440      0.574947      2.281474
  H      -7.603875     -1.236923      2.350611
  H      -0.013824     -4.125607      7.326015
  H      -0.189527     -4.098534      5.555010
  H      -0.029858     -5.648118      6.415326
  H      -2.331255     -3.644080      6.753260
  H      -3.460150     -5.179567      8.144365
  H      -1.837992     -4.857120      8.778493
  H      -0.213181     -6.669553      9.031440
  H       0.208845     -9.111736      9.117626
  H      -2.337203    -11.691767      8.327054
  H      -0.714870    -11.388581      9.032447
  H      -3.608016     -9.834280      7.259638
  H      -4.002078     -7.385518      7.129975
  N      -4.789184     -2.648639      5.858515
  H      -3.939652     -2.103322      6.031649
  H      -5.186886     -2.880497      6.779233
  H      -5.453417     -2.004954      5.416944
  N      -5.345697     -5.315595      6.293085
  N      -5.910949     -5.402908      7.281873
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245183407907
  N      -3.843741     -3.474646      3.006928
  C      -3.746293     -4.254244      1.776517
  C      -3.230347     -5.643313      2.109487
  N      -4.003525     -6.215584      3.253384
  C      -5.281749     -6.833051      2.768075
  C      -6.466906     -6.374866      3.618350
  N      -6.308865     -4.957733      3.875392
  Mo     -4.437835     -4.530088      4.618945
  N      -2.694122     -5.205537      5.446005
  C      -2.104780     -6.388708      4.822834
  C      -3.170018     -7.156324      4.048265
  H      -1.657812     -7.083011      5.552479
  H      -1.277006     -6.109506      4.134809
  H      -3.846183     -7.660204      4.752103
  H      -2.708318     -7.918925      3.392621
  H      -7.396327     -6.607596      3.065425
  H      -6.507240     -6.966749      4.557835
  H      -5.437880     -6.487852      1.737174
  H      -5.178198     -7.930717      2.749817
  H      -3.058806     -3.807810      1.037916
  H      -4.736094     -4.339341      1.275064
  H      -2.181591     -5.563235      2.418296
  H      -3.282912     -6.324593      1.241888
  C      -4.232602     -1.436691      1.590015
  C      -3.655322     -2.036327      2.876753
  C      -2.172762     -1.603782      3.120421
  C      -1.175974     -2.194679      2.168576
  C      -0.543742     -3.410181      2.470509
  C       0.344637     -4.001696      1.574783
  C       0.630253     -3.391177      0.346101
  C       1.587186     -4.017919     -0.610722
  Cl      3.304827     -3.439513     -0.329493
  C       0.011764     -2.169538      0.043282
  C      -0.875367     -1.581027      0.941680
  C      -8.601562     -4.609641      4.831689
  C      -7.495486     -4.125025      3.883068
  C      -8.035667     -3.918614      2.432419
  C      -9.068356     -2.834240      2.326642
  C     -10.439767     -3.126972      2.283455
  C     -11.392461     -2.110916      2.234015
  C     -11.001042     -0.765657      2.223839
  C     -12.017715      0.323688      2.177471
  Cl    -12.493910      0.876696      3.861559
  C      -9.631729     -0.465194      2.260466
  C      -8.683190     -1.483410      2.310912
  C      -0.484402     -4.643016      6.470101
  C      -2.009359     -4.694809      6.631120
  C      -2.406767     -5.386405      7.980976
  C      -2.135018     -6.860807      8.077663
  C      -0.942448     -7.355935      8.626000
  C      -0.689272     -8.726057      8.677795
  C      -1.629319     -9.644482      8.191562
  C      -1.356201    -11.108975      8.234389
  Cl     -0.576351    -11.695220      6.677611
  C      -2.830544     -9.156285      7.656852
  C      -3.078086     -7.788008      7.602091
  H      -5.284580     -1.736237      1.471385
  H      -4.188599     -0.338285      1.627683
  H      -3.686896     -1.760761      0.693246
  H      -4.208220     -1.560262      3.705150
  H      -2.123402     -0.502745      3.085043
  H      -1.920914     -1.919366      4.145434
  H      -0.771364     -3.895516      3.421035
  H       0.828325     -4.948044      1.829742
  H       1.366340     -3.756816     -1.651346
  H       1.631545     -5.106732     -0.499614
  H       0.235239     -1.676015     -0.905584
  H      -1.345304     -0.627478      0.690286
  H      -9.442626     -3.901925      4.854866
  H      -8.994297     -5.585146      4.506403
  H      -8.212149     -4.722590      5.851708
  H      -7.173115     -3.124291      4.224170
  H      -7.165978     -3.677844      1.801986
  H      -8.456613     -4.870598      2.072092
  H     -10.761086     -4.171142      2.287317
  H     -12.455535     -2.361452      2.201225
  H     -11.641843      1.223979      1.679526
  H     -12.953466      0.000109      1.709247
  H      -9.311732      0.579553      2.245777
  H      -7.619387     -1.230595      2.324475
  H      -0.028941     -4.126708      7.327820
  H      -0.207803     -4.097997      5.556749
  H      -0.044307     -5.648708      6.415885
  H      -2.350349     -3.651618      6.759967
  H      -3.476787     -5.204994      8.141854
  H      -1.861466     -4.860858      8.782201
  H      -0.203700     -6.654611      9.021005
  H       0.248497     -9.091850      9.102846
  H      -2.272111    -11.701855      8.330872
  H      -0.648588    -11.379338      9.025348
  H      -3.573386     -9.860654      7.274279
  H      -3.996591     -7.417152      7.145883
  N      -4.804835     -2.646473      5.864252
  H      -3.959511     -2.095385      6.039438
  H      -5.203893     -2.879842      6.783491
  H      -5.471954     -2.008772      5.418454
  N      -5.354090     -5.328610      6.286381
  N      -5.915581     -5.443312      7.274566
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245317486380
  N      -3.850043     -3.474732      3.003290
  C      -3.748398     -4.251777      1.772695
  C      -3.237565     -5.643922      2.103018
  N      -4.015986     -6.216026      3.243327
  C      -5.295221     -6.826859      2.752766
  C      -6.481336     -6.369476      3.600835
  N      -6.323224     -4.952196      3.858968
  Mo     -4.453265     -4.529932      4.610822
  N      -2.711636     -5.210843      5.438844
  C      -2.123541     -6.394695      4.818724
  C      -3.189434     -7.159312      4.042043
  H      -1.678923     -7.089703      5.549336
  H      -1.293470     -6.118608      4.131800
  H      -3.870522     -7.658385      4.744634
  H      -2.729433     -7.925075      3.388892
  H      -7.409756     -6.602372      3.046089
  H      -6.523051     -6.962154      4.539393
  H      -5.447484     -6.474144      1.723908
  H      -5.196062     -7.924895      2.728277
  H      -3.057949     -3.804583      1.037435
  H      -4.736176     -4.335350      1.266549
  H      -2.188672     -5.571767      2.413790
  H      -3.292917     -6.321193      1.232512
  C      -4.221626     -1.431788      1.589944
  C      -3.652075     -2.036862      2.877965
  C      -2.168167     -1.615739      3.129331
  C      -1.170004     -2.210486      2.181155
  C      -0.542636     -3.427607      2.485885
  C       0.347594     -4.021782      1.594200
  C       0.640469     -3.412496      0.366557
  C       1.600621     -4.041101     -0.585819
  Cl      3.316251     -3.457985     -0.302591
  C       0.026317     -2.189229      0.060754
  C      -0.862705     -1.597969      0.955524
  C      -8.610429     -4.603406      4.829938
  C      -7.510216     -4.119816      3.875582
  C      -8.056690     -3.912516      2.427529
  C      -9.083074     -2.822087      2.323459
  C     -10.456750     -3.106457      2.291809
  C     -11.403399     -2.084777      2.244471
  C     -11.003457     -0.742014      2.225858
  C     -12.013555      0.353579      2.182183
  Cl    -12.475995      0.914420      3.867392
  C      -9.632128     -0.450043      2.251819
  C      -8.689599     -1.473998      2.299704
  C      -0.508167     -4.637485      6.465245
  C      -2.032686     -4.699330      6.626011
  C      -2.428669     -5.396928      7.974119
  C      -2.129918     -6.865741      8.076799
  C      -0.924510     -7.336725      8.618357
  C      -0.645823     -8.701616      8.672837
  C      -1.571941     -9.639129      8.197013
  C      -1.270313    -11.097962      8.242299
  Cl     -0.490527    -11.673975      6.681725
  C      -2.786540     -9.175747      7.670367
  C      -3.060063     -7.812534      7.613636
  H      -5.276364     -1.721508      1.471398
  H      -4.167841     -0.333680      1.628005
  H      -3.678946     -1.759300      0.692828
  H      -4.207022     -1.558735      3.703725
  H      -2.110985     -0.515020      3.095925
  H      -1.924069     -1.935467      4.154725
  H      -0.775623     -3.912511      3.435333
  H       0.827098     -4.969689      1.851177
  H       1.381713     -3.784012     -1.627856
  H       1.647175     -5.129438     -0.471220
  H       0.254232     -1.695982     -0.887155
  H      -1.329812     -0.644044      0.700705
  H      -9.453685     -3.898222      4.851585
  H      -8.999630     -5.581859      4.509459
  H      -8.217533     -4.710706      5.849400
  H      -7.184270     -3.119553      4.214679
  H      -7.188242     -3.678738      1.792974
  H      -8.485171     -4.862796      2.071404
  H     -10.784137     -4.148644      2.302187
  H     -12.468153     -2.328826      2.219718
  H     -11.635130      1.249946      1.679175
  H     -12.954048      0.034387      1.720545
  H      -9.305843      0.592618      2.230929
  H      -7.624090     -1.228142      2.305056
  H      -0.055097     -4.120158      7.323601
  H      -0.235085     -4.089561      5.552361
  H      -0.063755     -5.641264      6.409375
  H      -2.381233     -3.658985      6.756375
  H      -3.502882     -5.236209      8.126601
  H      -1.899363     -4.858458      8.777620
  H      -0.196281     -6.620415      9.005627
  H       0.301835     -9.048535      9.091713
  H      -2.173940    -11.708021      8.347368
  H      -0.551760    -11.352103      9.028728
  H      -3.519370     -9.895443      7.297389
  H      -3.987954     -7.460760      7.163273
  N      -4.836626     -2.649962      5.857568
  H      -3.999087     -2.089752      6.040867
  H      -5.242396     -2.885967      6.772526
  H      -5.505393     -2.021196      5.401843
  N      -5.362251     -5.354050      6.266629
  N      -5.917869     -5.508295      7.252583
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245453187819
  N      -3.853668     -3.477304      2.999247
  C      -3.742651     -4.252442      1.768889
  C      -3.236711     -5.646200      2.100228
  N      -4.024665     -6.218432      3.233857
  C      -5.302835     -6.822207      2.732662
  C      -6.494417     -6.367097      3.573640
  N      -6.336604     -4.950993      3.838446
  Mo     -4.468835     -4.532776      4.601594
  N      -2.730399     -5.217211      5.434879
  C      -2.142654     -6.402520      4.819518
  C      -3.207592     -7.164332      4.038613
  H      -1.703216     -7.097848      5.553043
  H      -1.308576     -6.129737      4.136001
  H      -3.895453     -7.658069      4.738404
  H      -2.748150     -7.933960      3.389555
  H      -7.418362     -6.596641      3.009962
  H      -6.544975     -6.964038      4.508939
  H      -5.447791     -6.460664      1.705794
  H      -5.206984     -7.920408      2.699874
  H      -3.045826     -3.805225      1.039802
  H      -4.726408     -4.333840      1.254432
  H      -2.189573     -5.578048      2.418009
  H      -3.288952     -6.320333      1.227108
  C      -4.217916     -1.432765      1.586822
  C      -3.652762     -2.039632      2.876847
  C      -2.168875     -1.621132      3.133045
  C      -1.168345     -2.219256      2.189070
  C      -0.540901     -3.434697      2.500710
  C       0.348547     -4.034229      1.612312
  C       0.641450     -3.431895      0.381198
  C       1.599917     -4.066553     -0.568721
  Cl      3.314916     -3.476417     -0.296009
  C       0.028728     -2.209420      0.069235
  C      -0.859771     -1.612605      0.961002
  C      -8.621369     -4.606200      4.814398
  C      -7.524037     -4.119204      3.860425
  C      -8.073010     -3.903517      2.414299
  C      -9.092271     -2.805793      2.317364
  C     -10.468520     -3.079034      2.294218
  C     -11.406988     -2.049622      2.254461
  C     -10.996166     -0.710036      2.235880
  C     -11.997556      0.393843      2.200350
  Cl    -12.448184      0.952332      3.889465
  C      -9.622506     -0.429197      2.254298
  C      -8.688044     -1.460924      2.294378
  C      -0.536520     -4.628210      6.467839
  C      -2.060526     -4.705599      6.626091
  C      -2.454328     -5.411865      7.970368
  C      -2.127484     -6.873831      8.079485
  C      -0.908868     -7.317195      8.615501
  C      -0.601952     -8.675578      8.675809
  C      -1.511560     -9.634591      8.211590
  C      -1.178515    -11.086418      8.261652
  Cl     -0.397006    -11.652692      6.698490
  C      -2.739386     -9.199413      7.691463
  C      -3.042045     -7.842719      7.630595
  H      -5.273335     -1.718888      1.467126
  H      -4.160855     -0.334693      1.624427
  H      -3.674912     -1.761888      0.690727
  H      -4.210713     -1.561903      3.700488
  H      -2.109890     -0.520546      3.096644
  H      -1.927916     -1.938573      4.159624
  H      -0.775359     -3.915511      3.452047
  H       0.826372     -4.981610      1.874081
  H       1.377065     -3.819054     -1.612253
  H       1.649900     -5.153734     -0.445111
  H       0.257149     -1.720613     -0.880791
  H      -1.325698     -0.659650      0.700988
  H      -9.466545     -3.903118      4.835593
  H      -9.007257     -5.586015      4.494104
  H      -8.228087     -4.712142      5.834020
  H      -7.196771     -3.120405      4.203023
  H      -7.204144     -3.672141      1.779743
  H      -8.507136     -4.850256      2.055419
  H     -10.804149     -4.118539      2.303893
  H     -12.473770     -2.284916      2.235537
  H     -11.614014      1.288860      1.698870
  H     -12.942541      0.083919      1.741570
  H      -9.287933      0.610800      2.233789
  H      -7.620724     -1.223960      2.294939
  H      -0.088402     -4.113745      7.330554
  H      -0.268213     -4.070438      5.559508
  H      -0.083179     -5.627562      6.403660
  H      -2.419225     -3.669211      6.759384
  H      -3.533069     -5.274141      8.112538
  H      -1.944058     -4.860987      8.777738
  H      -0.192842     -6.584012      8.993578
  H       0.355496     -9.000618      9.089950
  H      -2.067827    -11.715564      8.376032
  H      -0.449272    -11.321164      9.044250
  H      -3.460037     -9.936360      7.328778
  H      -3.980120     -7.511851      7.186781
  N      -4.874230     -2.657155      5.848773
  H      -4.046452     -2.085448      6.040767
  H      -5.286825     -2.896038      6.759183
  H      -5.545498     -2.038964      5.382457
  N      -5.371167     -5.385929      6.242648
  N      -5.920018     -5.586231      7.224254
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245595249709
  N      -3.854113     -3.482005      2.992444
  C      -3.730990     -4.255862      1.762442
  C      -3.228354     -5.649454      2.098150
  N      -4.028878     -6.222497      3.222413
  C      -5.303769     -6.819426      2.706089
  C      -6.504363     -6.368693      3.536913
  N      -6.347072     -4.955116      3.813360
  Mo     -4.481987     -4.539327      4.589053
  N      -2.747858     -5.225653      5.431916
  C      -2.160640     -6.413925      4.822609
  C      -3.223284     -7.171788      4.034259
  H      -1.730633     -7.110053      5.560921
  H      -1.320127     -6.145221      4.145582
  H      -3.919556     -7.660797      4.729076
  H      -2.763300     -7.945154      3.389946
  H      -7.420708     -6.591281      2.958144
  H      -6.570113     -6.973394      4.466376
  H      -5.439332     -6.447947      1.681411
  H      -5.209298     -7.917449      2.662887
  H      -3.026035     -3.809142      1.040971
  H      -4.709671     -4.335003      1.238137
  H      -2.184924     -5.580074      2.427543
  H      -3.270872     -6.321918      1.223154
  C      -4.227865     -1.440099      1.578429
  C      -3.660995     -2.043688      2.870253
  C      -2.179290     -1.614762      3.126396
  C      -1.174279     -2.216929      2.189255
  C      -0.544086     -3.428007      2.513569
  C       0.344613     -4.035957      1.630535
  C       0.634818     -3.446334      0.392581
  C       1.590144     -4.091448     -0.553286
  Cl      3.305452     -3.494753     -0.295745
  C       0.022009     -2.226986      0.069261
  C      -0.866078     -1.621418      0.955802
  C      -8.633267     -4.620869      4.785980
  C      -7.534960     -4.124272      3.839365
  C      -8.081471     -3.891325      2.394391
  C      -9.093821     -2.786305      2.310409
  C     -10.472559     -3.047359      2.293378
  C     -11.401872     -2.009326      2.267395
  C     -10.979399     -0.673201      2.256820
  C     -11.971247      0.439628      2.235886
  Cl    -12.410916      0.985338      3.932071
  C      -9.603378     -0.404459      2.269201
  C      -8.677907     -1.444757      2.295632
  C      -0.563690     -4.622430      6.474518
  C      -2.087499     -4.714291      6.627850
  C      -2.480684     -5.427833      7.967884
  C      -2.127410     -6.882376      8.085866
  C      -0.896757     -7.297537      8.618108
  C      -0.562881     -8.648936      8.688463
  C      -1.456008     -9.629573      8.237584
  C      -1.093430    -11.073940      8.296669
  Cl     -0.309298    -11.635654      6.733322
  C      -2.695268     -9.222825      7.721565
  C      -3.025711     -7.873310      7.653048
  H      -5.281291     -1.731953      1.456701
  H      -4.177113     -0.341686      1.615308
  H      -3.680659     -1.767305      0.684338
  H      -4.222890     -1.569971      3.693260
  H      -2.126809     -0.514225      3.078931
  H      -1.936019     -1.919829      4.155980
  H      -0.778675     -3.900386      3.469287
  H       0.822713     -4.980540      1.901552
  H       1.362349     -3.857841     -1.598952
  H       1.642875     -5.176831     -0.415943
  H       0.250083     -1.747225     -0.885405
  H      -1.331528     -0.670701      0.687308
  H      -9.479184     -3.918610      4.810875
  H      -9.017875     -5.598740      4.458334
  H      -8.242530     -4.733668      5.805970
  H      -7.209158     -3.128591      4.192698
  H      -7.210279     -3.655887      1.764677
  H      -8.517942     -4.832614      2.024227
  H     -10.817548     -4.083790      2.295986
  H     -12.470783     -2.234882      2.253211
  H     -11.581609      1.336168      1.741912
  H     -12.920596      0.142653      1.777512
  H      -9.259664      0.632619      2.254664
  H      -7.608739     -1.217342      2.292656
  H      -0.121310     -4.115400      7.344663
  H      -0.298776     -4.050263      5.574240
  H      -0.100990     -5.616513      6.397361
  H      -2.454702     -3.681231      6.763355
  H      -3.563795     -5.312218      8.097227
  H      -1.991418     -4.865231      8.780032
  H      -0.192589     -6.547493      8.985063
  H       0.403097     -8.951513      9.099827
  H      -1.968627    -11.720670      8.421254
  H      -0.355196    -11.287624      9.076884
  H      -3.403506     -9.976867      7.369782
  H      -3.973413     -7.562546      7.215230
  N      -4.907990     -2.669459      5.839030
  H      -4.089152     -2.088087      6.040438
  H      -5.327418     -2.912171      6.744730
  H      -5.580599     -2.058803      5.364772
  N      -5.380797     -5.422177      6.212897
  N      -5.922435     -5.667767      7.187629
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245718880752
  N      -3.850654     -3.485711      2.983820
  C      -3.718640     -4.259959      1.754210
  C      -3.218556     -5.652277      2.096812
  N      -4.030437     -6.224741      3.213000
  C      -5.301426     -6.817712      2.683450
  C      -6.510576     -6.369953      3.504813
  N      -6.353042     -4.959003      3.791754
  Mo     -4.490146     -4.544389      4.576520
  N      -2.761141     -5.231299      5.431127
  C      -2.174489     -6.423163      4.827114
  C      -3.234298     -7.177114      4.030630
  H      -1.754782     -7.120202      5.570305
  H      -1.327415     -6.157995      4.157292
  H      -3.937532     -7.664166      4.719928
  H      -2.772486     -7.952359      3.389842
  H      -7.419504     -6.584904      2.911602
  H      -6.591495     -6.981704      4.428688
  H      -5.428921     -6.440879      1.659621
  H      -5.206405     -7.915428      2.633901
  H      -3.006472     -3.815188      1.038614
  H      -4.693344     -4.336593      1.222612
  H      -2.179491     -5.577789      2.438109
  H      -3.248806     -6.326173      1.222275
  C      -4.237755     -1.447717      1.566905
  C      -3.667108     -2.046978      2.859455
  C      -2.187660     -1.604850      3.112528
  C      -1.178484     -2.210224      2.181687
  C      -0.546300     -3.417640      2.517067
  C       0.343018     -4.032384      1.639322
  C       0.631957     -3.453200      0.396130
  C       1.585394     -4.107432     -0.545288
  Cl      3.301870     -3.509580     -0.296492
  C       0.019360     -2.236657      0.062845
  C      -0.869425     -1.624040      0.943986
  C      -8.642224     -4.636897      4.757858
  C      -7.541218     -4.129181      3.819902
  C      -8.084165     -3.879239      2.375781
  C      -9.093275     -2.770469      2.305981
  C     -10.473242     -3.024469      2.291648
  C     -11.397178     -1.981369      2.280697
  C     -10.968205     -0.647294      2.282213
  C     -11.954593      0.470524      2.277245
  Cl    -12.387544      0.998038      3.981036
  C      -9.590863     -0.385433      2.291054
  C      -8.670677     -1.430677      2.302757
  C      -0.583724     -4.619240      6.482932
  C      -2.107609     -4.721317      6.631175
  C      -2.500601     -5.440022      7.967829
  C      -2.129814     -6.889471      8.092800
  C      -0.890696     -7.284573      8.621697
  C      -0.538843     -8.630811      8.702284
  C      -1.421581     -9.626885      8.264327
  C      -1.040232    -11.065900      8.333610
  Cl     -0.255458    -11.630110      6.771554
  C      -2.668404     -9.240130      7.751454
  C      -3.017109     -7.895866      7.674245
  H      -5.288119     -1.748769      1.441946
  H      -4.196435     -0.349014      1.603536
  H      -3.684612     -1.771959      0.675300
  H      -4.230358     -1.577364      3.683954
  H      -2.143489     -0.504453      3.054201
  H      -1.940281     -1.896742      4.145027
  H      -0.781426     -3.882490      3.476400
  H       0.821986     -4.974067      1.918777
  H       1.356032     -3.883663     -1.592756
  H       1.637683     -5.191450     -0.397469
  H       0.248523     -1.764928     -0.895559
  H      -1.333957     -0.674786      0.668787
  H      -9.487754     -3.934397      4.790678
  H      -9.028326     -5.610608      4.419791
  H      -8.253398     -4.761284      5.777291
  H      -7.219154     -3.136492      4.184842
  H      -7.211013     -3.635857      1.751696
  H      -8.519822     -4.815533      1.992504
  H     -10.823998     -4.058946      2.284398
  H     -12.467327     -2.201147      2.269273
  H     -11.561562      1.371037      1.793271
  H     -12.906616      0.184025      1.817705
  H      -9.241817      0.649944      2.285097
  H      -7.600493     -1.208605      2.297553
  H      -0.145835     -4.122436      7.361323
  H      -0.321005     -4.031749      5.592036
  H      -0.113501     -5.608406      6.391167
  H      -2.480327     -3.690458      6.768718
  H      -3.586403     -5.338000      8.088405
  H      -2.025675     -4.870787      8.783762
  H      -0.193674     -6.522672      8.977772
  H       0.432958     -8.917121      9.111592
  H      -1.906101    -11.723188      8.467451
  H      -0.296181    -11.263440      9.112601
  H      -3.368625    -10.006007      7.409172
  H      -3.972707     -7.599465      7.241810
  N      -4.927763     -2.678153      5.829292
  H      -4.113866     -2.091411      6.035480
  H      -5.350085     -2.923013      6.732770
  H      -5.601513     -2.070275      5.352909
  N      -5.389538     -5.449411      6.185593
  N      -5.925332     -5.730647      7.153392
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245826903160
  N      -3.845566     -3.489334      2.970810
  C      -3.707041     -4.265884      1.742294
  C      -3.208647     -5.656170      2.093880
  N      -4.030155     -6.226081      3.204072
  C      -5.297325     -6.817934      2.664356
  C      -6.512886     -6.372251      3.478885
  N      -6.355357     -4.963255      3.773725
  Mo     -4.493791     -4.548111      4.562223
  N      -2.770084     -5.234267      5.429434
  C      -2.184257     -6.430359      4.830444
  C      -3.241412     -7.180828      4.026715
  H      -1.774556     -7.128069      5.578396
  H      -1.331032     -6.168983      4.167374
  H      -3.949851     -7.667597      4.711091
  H      -2.777135     -7.956647      3.388405
  H      -7.416235     -6.581250      2.875060
  H      -6.604842     -6.989191      4.398415
  H      -5.418811     -6.439559      1.640360
  H      -5.200563     -7.915356      2.612426
  H      -2.989244     -3.823742      1.030571
  H      -4.678786     -4.341479      1.205664
  H      -2.173944     -5.574785      2.446314
  H      -3.226007     -6.334431      1.222248
  C      -4.247880     -1.457493      1.548545
  C      -3.673484     -2.050194      2.842093
  C      -2.196957     -1.593195      3.091724
  C      -1.182518     -2.200904      2.168282
  C      -0.549635     -3.405418      2.513681
  C       0.343969     -4.024189      1.642844
  C       0.636162     -3.452081      0.397145
  C       1.592868     -4.112004     -0.536976
  Cl      3.309596     -3.516051     -0.283976
  C       0.023593     -2.238363      0.054312
  C      -0.869424     -1.621629      0.928271
  C      -8.648482     -4.655991      4.734370
  C      -7.544217     -4.135247      3.805974
  C      -8.082678     -3.868054      2.362836
  C      -9.091170     -2.758159      2.306841
  C     -10.471416     -3.009615      2.291872
  C     -11.393438     -1.964680      2.295785
  C     -10.962401     -0.631449      2.312578
  C     -11.946960      0.487865      2.323732
  Cl    -12.377449      0.993329      4.035034
  C      -9.584538     -0.371942      2.320909
  C      -8.666277     -1.418892      2.317893
  C      -0.595362     -4.620396      6.487768
  C      -2.119717     -4.725464      6.631725
  C      -2.514072     -5.445127      7.967197
  C      -2.134655     -6.892217      8.098501
  C      -0.890407     -7.275824      8.624405
  C      -0.529854     -8.619151      8.714922
  C      -1.408865     -9.624465      8.289887
  C      -1.019338    -11.060646      8.370339
  Cl     -0.236417    -11.634369      6.810798
  C      -2.660127     -9.249146      7.779874
  C      -3.017131     -7.907624      7.692604
  H      -5.294345     -1.770200      1.419041
  H      -4.218161     -0.358575      1.584578
  H      -3.687129     -1.778188      0.660138
  H      -4.237678     -1.583784      3.668131
  H      -2.162025     -0.493120      3.022986
  H      -1.946602     -1.871900      4.127374
  H      -0.787690     -3.864522      3.475000
  H       0.824150     -4.962920      1.930155
  H       1.368499     -3.893165     -1.586552
  H       1.642497     -5.195297     -0.383012
  H       0.256525     -1.772959     -0.906312
  H      -1.333977     -0.674157      0.646685
  H      -9.492524     -3.952436      4.779882
  H      -9.038290     -5.623021      4.381727
  H      -8.260260     -4.797447      5.751812
  H      -7.227267     -3.145966      4.184066
  H      -7.207798     -3.614559      1.744925
  H      -8.515822     -4.799423      1.965286
  H     -10.824661     -4.043138      2.272873
  H     -12.464079     -2.182258      2.284496
  H     -11.552799      1.394184      1.851621
  H     -12.900054      0.209350      1.861485
  H      -9.233555      0.662811      2.325868
  H      -7.595635     -1.198586      2.312062
  H      -0.159836     -4.133211      7.372769
  H      -0.332191     -4.021711      5.604520
  H      -0.122171     -5.606911      6.385009
  H      -2.493724     -3.695018      6.769417
  H      -3.601000     -5.347640      8.083480
  H      -2.045882     -4.872779      8.784874
  H      -0.195614     -6.507143      8.970290
  H       0.445538     -8.895816      9.122336
  H      -1.881102    -11.721498      8.512653
  H      -0.271950    -11.247268      9.148878
  H      -3.357438    -10.021687      7.446550
  H      -3.978594     -7.620945      7.264229
  N      -4.931631     -2.682731      5.818108
  H      -4.117426     -2.096222      6.024256
  H      -5.352743     -2.927948      6.721960
  H      -5.605791     -2.072006      5.345640
  N      -5.397201     -5.467597      6.160111
  N      -5.929704     -5.772627      7.121405
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245916343681
  N      -3.841604     -3.491865      2.960489
  C      -3.700300     -4.270230      1.732529
  C      -3.205230     -5.659930      2.090721
  N      -4.034823     -6.226368      3.196644
  C      -5.299795     -6.817116      2.649690
  C      -6.519083     -6.370605      3.459245
  N      -6.360090     -4.962885      3.759639
  Mo     -4.499318     -4.550814      4.550223
  N      -2.781888     -5.238552      5.429180
  C      -2.197019     -6.437584      4.832858
  C      -3.252349     -7.184074      4.022800
  H      -1.794715     -7.136633      5.583460
  H      -1.339234     -6.178863      4.174873
  H      -3.964890     -7.671117      4.702828
  H      -2.785976     -7.959454      3.385511
  H      -7.419325     -6.574818      2.849098
  H      -6.618153     -6.990626      4.375907
  H      -5.415678     -6.440092      1.624599
  H      -5.203099     -7.914554      2.599332
  H      -2.978875     -3.830568      1.022848
  H      -4.670561     -4.344748      1.193348
  H      -2.173857     -5.574884      2.451905
  H      -3.213292     -6.342449      1.222234
  C      -4.249061     -1.462067      1.536873
  C      -3.673900     -2.052779      2.830214
  C      -2.198219     -1.590328      3.078611
  C      -1.181234     -2.198892      2.158922
  C      -0.549360     -3.403165      2.507300
  C       0.347933     -4.021921      1.639869
  C       0.644467     -3.450147      0.395091
  C       1.605486     -4.110450     -0.534401
  Cl      3.322153     -3.518886     -0.270696
  C       0.032363     -2.237131      0.049105
  C      -0.864262     -1.620603      0.919297
  C      -8.655489     -4.663370      4.718851
  C      -7.548624     -4.135064      3.796447
  C      -8.084010     -3.856225      2.354330
  C      -9.092552     -2.746055      2.307005
  C     -10.472601     -2.997653      2.288594
  C     -11.394905     -1.952929      2.302082
  C     -10.964367     -0.619851      2.331958
  C     -11.949209      0.498981      2.353782
  Cl    -12.381366      0.986904      4.069971
  C      -9.586443     -0.360070      2.343029
  C      -8.668005     -1.406719      2.330385
  C      -0.607229     -4.625120      6.489505
  C      -2.131752     -4.731114      6.632186
  C      -2.526314     -5.450988      7.967764
  C      -2.136915     -6.895655      8.105388
  C      -0.886558     -7.267754      8.625109
  C      -0.516670     -8.607991      8.722981
  C      -1.392515     -9.622243      8.312214
  C      -0.994229    -11.055446      8.401889
  Cl     -0.215255    -11.637371      6.843342
  C      -2.649596     -9.258407      7.808710
  C      -3.015283     -7.919499      7.712780
  H      -5.293428     -1.780560      1.403527
  H      -4.224775     -0.363164      1.573587
  H      -3.683769     -1.780656      0.650291
  H      -4.236920     -1.587633      3.658208
  H      -2.166531     -0.490408      3.006836
  H      -1.948129     -1.864665      4.115696
  H      -0.790057     -3.861262      3.468331
  H       0.828551     -4.959782      1.929404
  H       1.387864     -3.889723     -1.584991
  H       1.651488     -5.194017     -0.381136
  H       0.268823     -1.773202     -0.911413
  H      -1.329379     -0.673852      0.635834
  H      -9.496768     -3.957465      4.776165
  H      -9.050640     -5.623861      4.354408
  H      -8.266087     -4.819938      5.733624
  H      -7.234242     -3.148585      4.183563
  H      -7.208197     -3.596359      1.740144
  H      -8.516317     -4.783817      1.947336
  H     -10.826065     -4.030923      2.259975
  H     -12.465555     -2.170546      2.288235
  H     -11.554803      1.410224      1.891420
  H     -12.901961      0.225119      1.888061
  H      -9.235677      0.674696      2.357665
  H      -7.597246     -1.186119      2.326159
  H      -0.171927     -4.144854      7.378423
  H      -0.344315     -4.019369      5.611008
  H      -0.133365     -5.610405      6.379312
  H      -2.506433     -3.700915      6.770294
  H      -3.613904     -5.357678      8.082000
  H      -2.062721     -4.874907      8.785624
  H      -0.193859     -6.492444      8.960290
  H       0.463413     -8.875155      9.125468
  H      -1.851810    -11.719736      8.553205
  H      -0.242312    -11.231825      9.178480
  H      -3.344720    -10.037391      7.485883
  H      -3.983407     -7.643019      7.291147
  N      -4.929754     -2.685162      5.810907
  H      -4.112359     -2.101295      6.012283
  H      -5.344934     -2.929936      6.717351
  H      -5.605584     -2.069883      5.346470
  N      -5.406442     -5.485651      6.136836
  N      -5.936422     -5.819421      7.091394
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.245983749397
  N      -3.836972     -3.498607      2.938692
  C      -3.690183     -4.281157      1.713683
  C      -3.195374     -5.668218      2.081982
  N      -4.031844     -6.228933      3.185663
  C      -5.294383     -6.820851      2.632928
  C      -6.514773     -6.377144      3.442058
  N      -6.357759     -4.970137      3.748899
  Mo     -4.496551     -4.555255      4.531661
  N      -2.784112     -5.240443      5.422620
  C      -2.201231     -6.444748      4.831999
  C      -3.254627     -7.188306      4.016289
  H      -1.807674     -7.144131      5.587043
  H      -1.337746     -6.191718      4.179406
  H      -3.970595     -7.675703      4.692386
  H      -2.785629     -7.962868      3.379995
  H      -7.414628     -6.579549      2.830727
  H      -6.613549     -7.000411      4.356428
  H      -5.406707     -6.444380      1.607339
  H      -5.196249     -7.918140      2.583919
  H      -2.966175     -3.843248      1.005470
  H      -4.658251     -4.359249      1.171173
  H      -2.167153     -5.578287      2.451348
  H      -3.193832     -6.357861      1.219158
  C      -4.256444     -1.478270      1.505596
  C      -3.681773     -2.058847      2.802709
  C      -2.210123     -1.583248      3.053395
  C      -1.185051     -2.189636      2.142012
  C      -0.553372     -3.392555      2.495369
  C       0.353935     -4.007708      1.635740
  C       0.660772     -3.433864      0.394384
  C       1.634549     -4.089908     -0.524929
  Cl      3.348213     -3.503919     -0.231764
  C       0.047157     -2.223108      0.042791
  C      -0.859704     -1.610479      0.904907
  C      -8.658011     -4.689416      4.706974
  C      -7.547963     -4.145489      3.796521
  C      -8.077533     -3.847182      2.356413
  C      -9.088216     -2.738531      2.320295
  C     -10.467430     -2.993772      2.295077
  C     -11.392910     -1.951947      2.320683
  C     -10.966370     -0.618197      2.369854
  C     -11.954432      0.497347      2.405308
  Cl    -12.391247      0.960225      4.127495
  C      -9.589041     -0.354696      2.387210
  C      -8.667584     -1.398411      2.362332
  C      -0.605059     -4.635133      6.480544
  C      -2.130421     -4.729961      6.622451
  C      -2.529638     -5.438875      7.963113
  C      -2.147334     -6.885346      8.109354
  C      -0.898165     -7.259791      8.629942
  C      -0.534379     -8.600939      8.737137
  C      -1.415764     -9.614395      8.336221
  C      -1.025073    -11.048889      8.437933
  Cl     -0.246999    -11.648301      6.885436
  C      -2.671919     -9.248497      7.832516
  C      -3.030614     -7.908110      7.724523
  H      -5.296635     -1.808294      1.366304
  H      -4.243581     -0.379178      1.539746
  H      -3.682458     -1.793708      0.623198
  H      -4.249448     -1.594269      3.628139
  H      -2.186425     -0.483589      2.976458
  H      -1.963359     -1.850493      4.093356
  H      -0.801166     -3.851602      3.454043
  H       0.835762     -4.943896      1.928767
  H       1.433196     -3.861938     -1.577205
  H       1.675698     -5.174523     -0.377551
  H       0.290634     -1.759264     -0.916061
  H      -1.328109     -0.666477      0.617280
  H      -9.495381     -3.980805      4.782756
  H      -9.059454     -5.638454      4.319964
  H      -8.268024     -4.872110      5.717100
  H      -7.238145     -3.164633      4.201024
  H      -7.200206     -3.576562      1.748993
  H      -8.507026     -4.769296      1.934211
  H     -10.818284     -4.027490      2.252316
  H     -12.462942     -2.172431      2.301121
  H     -11.561830      1.416135      1.956514
  H     -12.905654      0.227297      1.934268
  H      -9.241347      0.680840      2.416589
  H      -7.597154     -1.174880      2.361966
  H      -0.167888     -4.153240      7.367615
  H      -0.336355     -4.036298      5.598949
  H      -0.138255     -5.624497      6.377291
  H      -2.498857     -3.696668      6.754205
  H      -3.615885     -5.334992      8.080350
  H      -2.059107     -4.861976      8.776717
  H      -0.201206     -6.485676      8.959136
  H       0.445297     -8.869321      9.139856
  H      -1.887108    -11.706559      8.592869
  H      -0.275292    -11.223401      9.216999
  H      -3.371927    -10.026169      7.517103
  H      -4.000347     -7.637703      7.302388
  N      -4.903608     -2.685778      5.797658
  H      -4.074568     -2.114736      5.988619
  H      -5.307883     -2.928646      6.709668
  H      -5.577901     -2.056724      5.349403
  N      -5.411116     -5.493532      6.114419
  N      -5.946065     -5.829652      7.060807
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246060473514
  N      -3.839409     -3.501411      2.938455
  C      -3.691424     -4.282640      1.712995
  C      -3.200797     -5.671747      2.080331
  N      -4.042060     -6.231161      3.181654
  C      -5.305334     -6.819521      2.625168
  C      -6.525956     -6.374266      3.432637
  N      -6.367217     -4.967877      3.743546
  Mo     -4.506350     -4.559815      4.527705
  N      -2.798027     -5.249366      5.423730
  C      -2.216675     -6.454037      4.833015
  C      -3.269720     -7.193857      4.013496
  H      -1.825463     -7.155400      5.587576
  H      -1.351348     -6.202369      4.182105
  H      -3.989055     -7.680138      4.686734
  H      -2.800618     -7.968209      3.377069
  H      -7.425893     -6.574099      2.820600
  H      -6.626022     -6.999222      4.345547
  H      -5.413116     -6.442358      1.599404
  H      -5.210545     -7.917111      2.577012
  H      -2.966425     -3.844563      1.005988
  H      -4.658844     -4.360173      1.168917
  H      -2.173165     -5.586225      2.452746
  H      -3.199273     -6.360888      1.217175
  C      -4.250844     -1.476435      1.510624
  C      -3.679418     -2.061676      2.806908
  C      -2.206435     -1.593324      3.062097
  C      -1.182431     -2.196317      2.147415
  C      -0.549913     -3.400802      2.493483
  C       0.357051     -4.010534      1.629635
  C       0.663069     -3.429522      0.391428
  C       1.637920     -4.078958     -0.531455
  Cl      3.350945     -3.494831     -0.231917
  C       0.047951     -2.217414      0.046757
  C      -0.858711     -1.610526      0.912945
  C      -8.666514     -4.681720      4.704588
  C      -7.555896     -4.140877      3.793565
  C      -8.085305     -3.841627      2.353936
  C      -9.092477     -2.729671      2.316067
  C     -10.472314     -2.981915      2.289450
  C     -11.395673     -1.938158      2.313271
  C     -10.966127     -0.605330      2.362282
  C     -11.951617      0.512530      2.395999
  Cl    -12.388169      0.978191      4.117545
  C      -9.588205     -0.344928      2.381324
  C      -8.668938     -1.390598      2.358191
  C      -0.617010     -4.642976      6.475280
  C      -2.141628     -4.738732      6.621709
  C      -2.537557     -5.447519      7.963895
  C      -2.142196     -6.890351      8.116639
  C      -0.886184     -7.252095      8.629462
  C      -0.510753     -8.589679      8.739943
  C      -1.386971     -9.612227      8.351099
  C      -0.983799    -11.043013      8.456881
  Cl     -0.208873    -11.642870      6.902963
  C      -2.650344     -9.259073      7.856394
  C      -3.020558     -7.921855      7.744288
  H      -5.292665     -1.801410      1.371539
  H      -4.232839     -0.377353      1.546195
  H      -3.679237     -1.792681      0.627014
  H      -4.247127     -1.596997      3.632247
  H      -2.178299     -0.493213      2.993021
  H      -1.963602     -1.869628      4.100544
  H      -0.796215     -3.865301      3.449903
  H       0.839600     -4.948318      1.916326
  H       1.437747     -3.843336     -1.582273
  H       1.678932     -5.164636     -0.391981
  H       0.290056     -1.748133     -0.909789
  H      -1.329139     -0.666029      0.630357
  H      -9.501144     -3.970065      4.781694
  H      -9.071241     -5.628801      4.316032
  H      -8.275749     -4.867455      5.713885
  H      -7.242628     -3.161220      4.198458
  H      -7.207606     -3.575685      1.745124
  H      -8.519553     -4.762327      1.933377
  H     -10.825164     -4.014960      2.247044
  H     -12.466124     -2.156401      2.292122
  H     -11.556772      1.429976      1.946448
  H     -12.903237      0.244089      1.924855
  H      -9.238467      0.689914      2.410954
  H      -7.597958     -1.169567      2.358976
  H      -0.177178     -4.158893      7.359843
  H      -0.351429     -4.046592      5.591153
  H      -0.151157     -5.632966      6.373445
  H      -2.511335     -3.706051      6.754453
  H      -3.624656     -5.351996      8.079682
  H      -2.071968     -4.863482      8.775448
  H      -0.193323     -6.470783      8.950012
  H       0.474387     -8.848162      9.135781
  H      -1.839919    -11.706667      8.619023
  H      -0.228421    -11.208195      9.232535
  H      -3.347292    -10.043749      7.551871
  H      -3.996324     -7.661495      7.331005
  N      -4.904228     -2.690930      5.800153
  H      -4.071658     -2.122452      5.983288
  H      -5.299011     -2.934404      6.715604
  H      -5.581877     -2.059634      5.360230
  N      -5.418292     -5.514771      6.101746
  N      -5.950585     -5.882334      7.042115
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246126708957
  N      -3.845065     -3.506985      2.940928
  C      -3.695297     -4.286596      1.715758
  C      -3.205826     -5.677036      2.080002
  N      -4.047469     -6.236427      3.181667
  C      -5.312477     -6.821922      2.625204
  C      -6.531152     -6.377043      3.434627
  N      -6.372510     -4.970737      3.747754
  Mo     -4.511327     -4.565424      4.529395
  N      -2.802747     -5.256615      5.423746
  C      -2.222992     -6.461235      4.833298
  C      -3.276678     -7.200089      4.013729
  H      -1.831265     -7.163343      5.587133
  H      -1.357485     -6.211089      4.181664
  H      -3.997458     -7.684409      4.686688
  H      -2.808707     -7.975156      3.377390
  H      -7.433056     -6.577058      2.825656
  H      -6.627915     -7.002712      4.347375
  H      -5.419353     -6.442001      1.600368
  H      -5.220446     -7.919708      2.575456
  H      -2.970872     -3.846956      1.009267
  H      -4.662067     -4.365411      1.170210
  H      -2.176987     -5.597484      2.450694
  H      -3.209340     -6.363720      1.214973
  C      -4.247972     -1.479358      1.515254
  C      -3.680910     -2.067085      2.812773
  C      -2.207805     -1.605200      3.075385
  C      -1.183659     -2.200497      2.155723
  C      -0.547857     -3.405924      2.491869
  C       0.358520     -4.007522      1.622095
  C       0.661474     -3.417015      0.387566
  C       1.636526     -4.056784     -0.541801
  Cl      3.348427     -3.472011     -0.237979
  C       0.043105     -2.203676      0.052784
  C      -0.863293     -1.605071      0.925052
  C      -8.670606     -4.678292      4.709911
  C      -7.560335     -4.141886      3.797304
  C      -8.090349     -3.845211      2.357659
  C      -9.093120     -2.729234      2.314938
  C     -10.473985     -2.976828      2.288711
  C     -11.393780     -1.929887      2.306758
  C     -10.959359     -0.598329      2.349766
  C     -11.940811      0.523297      2.377008
  Cl    -12.374991      1.000791      4.095815
  C      -9.580632     -0.342749      2.369142
  C      -8.664896     -1.391667      2.351829
  C      -0.619075     -4.648540      6.466209
  C      -2.142992     -4.742649      6.617918
  C      -2.536364     -5.447463      7.963103
  C      -2.139191     -6.889174      8.119470
  C      -0.881685     -7.247809      8.630797
  C      -0.503544     -8.584462      8.742349
  C      -1.378205     -9.609108      8.356414
  C      -0.971335    -11.038879      8.462518
  Cl     -0.195392    -11.636850      6.908393
  C      -2.643601     -9.259293      7.864320
  C      -3.017148     -7.922974      7.751408
  H      -5.291839     -1.798152      1.377929
  H      -4.224017     -0.380180      1.550049
  H      -3.679551     -1.797881      0.630659
  H      -4.252405     -1.601732      3.634782
  H      -2.176377     -0.504481      3.016833
  H      -1.968837     -1.893262      4.111389
  H      -0.791680     -3.878408      3.445088
  H       0.842617     -4.946947      1.900633
  H       1.434941     -3.811929     -1.590242
  H       1.679866     -5.143663     -0.412728
  H       0.282201     -1.726166     -0.900409
  H      -1.336019     -0.659684      0.649650
  H      -9.504442     -3.965092      4.781673
  H      -9.074758     -5.626789      4.324086
  H      -8.281054     -4.860222      5.720384
  H      -7.242789     -3.162642      4.200178
  H      -7.212348     -3.586787      1.746329
  H      -8.529934     -4.765782      1.942142
  H     -10.829887     -4.008961      2.250575
  H     -12.464895     -2.144620      2.285419
  H     -11.542993      1.436629      1.921770
  H     -12.893481      0.255265      1.907761
  H      -9.227519      0.691036      2.394721
  H      -7.593241     -1.174558      2.353266
  H      -0.176315     -4.154666      7.343862
  H      -0.355640     -4.062993      5.574267
  H      -0.155226     -5.640559      6.374621
  H      -2.512061     -3.709584      6.749090
  H      -3.623572     -5.353933      8.079517
  H      -2.070309     -4.859061      8.771249
  H      -0.190253     -6.464576      8.949610
  H       0.482931     -8.840580      9.136414
  H      -1.825812    -11.704536      8.625121
  H      -0.215037    -11.202096      9.237651
  H      -3.340144    -10.045914      7.564068
  H      -3.994680     -7.667611      7.341061
  N      -4.900514     -2.696146      5.805213
  H      -4.064075     -2.130717      5.979604
  H      -5.285692     -2.940091      6.724361
  H      -5.581234     -2.063777      5.371972
  N      -5.419424     -5.525280      6.103433
  N      -5.954528     -5.900758      7.039257
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246190327128
  N      -3.851742     -3.519541      2.936650
  C      -3.694586     -4.298878      1.713554
  C      -3.206188     -5.689473      2.078393
  N      -4.051655     -6.247514      3.178468
  C      -5.317154     -6.829090      2.618639
  C      -6.535503     -6.386846      3.428868
  N      -6.378480     -4.981160      3.747062
  Mo     -4.517529     -4.575976      4.525228
  N      -2.808536     -5.266757      5.420646
  C      -2.232120     -6.474284      4.834888
  C      -3.285942     -7.211793      4.014224
  H      -1.844304     -7.176583      5.590878
  H      -1.363703     -6.229770      4.184603
  H      -4.010730     -7.691565      4.686157
  H      -2.819178     -7.989845      3.380694
  H      -7.438007     -6.586235      2.820679
  H      -6.630893     -7.015025      4.340093
  H      -5.421841     -6.443440      1.595706
  H      -5.227358     -7.926897      2.563915
  H      -2.968313     -3.858197      1.009666
  H      -4.658375     -4.380544      1.162583
  H      -2.177382     -5.615168      2.450543
  H      -3.212110     -6.374425      1.212021
  C      -4.250619     -1.494174      1.506889
  C      -3.690057     -2.078931      2.809144
  C      -2.220406     -1.615662      3.083779
  C      -1.191217     -2.197976      2.161212
  C      -0.550648     -3.403869      2.486322
  C       0.358284     -3.993710      1.611613
  C       0.660068     -3.390386      0.382900
  C       1.637887     -4.016831     -0.552533
  Cl      3.347889     -3.432560     -0.237472
  C       0.037433     -2.176150      0.059497
  C      -0.872033     -1.589393      0.936842
  C      -8.677105     -4.689568      4.707199
  C      -7.566347     -4.151797      3.797422
  C      -8.095324     -3.850300      2.358572
  C      -9.090496     -2.727396      2.316232
  C     -10.473283     -2.965165      2.291047
  C     -11.385485     -1.911680      2.308608
  C     -10.941222     -0.583199      2.350311
  C     -11.914515      0.545606      2.376580
  Cl    -12.341916      1.030446      4.094938
  C      -9.560831     -0.337561      2.369316
  C      -8.652597     -1.393053      2.352573
  C      -0.620942     -4.657548      6.452165
  C      -2.144443     -4.746983      6.609010
  C      -2.536423     -5.443817      7.958639
  C      -2.138878     -6.884246      8.123142
  C      -0.879200     -7.238445      8.632586
  C      -0.499059     -8.573863      8.751377
  C      -1.373621     -9.601900      8.375078
  C      -0.963864    -11.030407      8.487443
  Cl     -0.188521    -11.633528      6.935024
  C      -2.641696     -9.256753      7.886564
  C      -3.017955     -7.921765      7.766884
  H      -5.294933     -1.810967      1.369095
  H      -4.225102     -0.394749      1.538210
  H      -3.681260     -1.815079      0.624032
  H      -4.271583     -1.614010      3.624072
  H      -2.191194     -0.514272      3.035875
  H      -1.985967     -1.914261      4.117722
  H      -0.794015     -3.887451      3.434210
  H       0.844719     -4.934491      1.881280
  H       1.437591     -3.758776     -1.598055
  H       1.683498     -5.105268     -0.438097
  H       0.274979     -1.687572     -0.888442
  H      -1.347406     -0.643045      0.669638
  H      -9.511137     -3.976050      4.774798
  H      -9.078969     -5.638382      4.319720
  H      -8.290851     -4.871134      5.719006
  H      -7.245617     -3.174920      4.203807
  H      -7.216022     -3.598184      1.746667
  H      -8.541515     -4.768059      1.943596
  H     -10.836095     -3.994875      2.253221
  H     -12.458075     -2.118767      2.287764
  H     -11.511169      1.454963      1.918275
  H     -12.869888      0.283101      1.909700
  H      -9.200478      0.693720      2.394359
  H      -7.579521     -1.183916      2.354627
  H      -0.174718     -4.151305      7.320972
  H      -0.358561     -4.086660      5.550526
  H      -0.160271     -5.652309      6.374479
  H      -2.510456     -3.712352      6.736250
  H      -3.624050     -5.351639      8.073605
  H      -2.070903     -4.848945      8.762291
  H      -0.187990     -6.452318      8.944661
  H       0.489152     -8.826323      9.143485
  H      -1.816822    -11.696961      8.654185
  H      -0.206107    -11.188709      9.262153
  H      -3.339133    -10.046264      7.596185
  H      -3.998746     -7.673722      7.360793
  N      -4.894390     -2.705538      5.805141
  H      -4.052217     -2.144370      5.964746
  H      -5.263701     -2.950073      6.730305
  H      -5.580379     -2.071516      5.383228
  N      -5.422673     -5.542923      6.098285
  N      -5.962608     -5.928443      7.026318
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246239750550
  N      -3.858495     -3.534384      2.929552
  C      -3.692630     -4.314417      1.708497
  C      -3.205499     -5.704371      2.076808
  N      -4.056333     -6.260648      3.173953
  C      -5.320919     -6.839318      2.609387
  C      -6.540910     -6.400277      3.418800
  N      -6.385695     -4.995521      3.742530
  Mo     -4.525401     -4.588505      4.518230
  N      -2.815839     -5.277212      5.416564
  C      -2.242690     -6.488723      4.836619
  C      -3.296199     -7.225091      4.014342
  H      -1.860652     -7.190778      5.595979
  H      -1.370572     -6.250361      4.188886
  H      -4.024969     -7.700776      4.684921
  H      -2.829922     -8.006405      3.384470
  H      -7.442207     -6.598044      2.808314
  H      -6.638179     -7.031610      4.327727
  H      -5.423613     -6.448338      1.588251
  H      -5.231496     -7.936926      2.549025
  H      -2.962739     -3.873890      1.008255
  H      -4.652641     -4.398126      1.151055
  H      -2.178047     -5.631790      2.453060
  H      -3.209678     -6.389134      1.210233
  C      -4.258741     -1.513104      1.493773
  C      -3.703647     -2.092889      2.800877
  C      -2.238915     -1.622279      3.086187
  C      -1.202963     -2.190752      2.162340
  C      -0.557698     -3.396798      2.477710
  C       0.355545     -3.974752      1.599740
  C       0.657648     -3.358765      0.377333
  C       1.639401     -3.972260     -0.562477
  Cl      3.347451     -3.388925     -0.234828
  C       0.030896     -2.144113      0.064121
  C      -0.883280     -1.569316      0.944708
  C      -8.686484     -4.708597      4.697796
  C      -7.573971     -4.166483      3.793133
  C      -8.100493     -3.856780      2.355056
  C      -9.085468     -2.724832      2.316912
  C     -10.470616     -2.948535      2.291491
  C     -11.371919     -1.885781      2.312493
  C     -10.914059     -0.561994      2.357998
  C     -11.875908      0.576556      2.387428
  Cl    -12.296094      1.062976      4.107077
  C      -9.531329     -0.330413      2.377561
  C      -8.633948     -1.395094      2.357410
  C      -0.625184     -4.664966      6.439338
  C      -2.148453     -4.752330      6.600229
  C      -2.538398     -5.442240      7.953882
  C      -2.138442     -6.880621      8.128264
  C      -0.874840     -7.228023      8.633234
  C      -0.491324     -8.561460      8.762629
  C      -1.366316     -9.594659      8.401727
  C      -0.953009    -11.021282      8.524298
  Cl     -0.181842    -11.634922      6.973922
  C      -2.638270     -9.256182      7.918825
  C      -3.018198     -7.923209      7.788985
  H      -5.301804     -1.832559      1.353115
  H      -4.236205     -0.413477      1.521880
  H      -3.684939     -1.834899      0.614265
  H      -4.295341     -1.629986      3.609649
  H      -2.216107     -0.520357      3.046596
  H      -2.006826     -1.927655      4.118663
  H      -0.801600     -3.891088      3.420020
  H       0.844776     -4.916123      1.862143
  H       1.441650     -3.701730     -1.605324
  H       1.686946     -5.061967     -0.461675
  H       0.268293     -1.645028     -0.878379
  H      -1.361106     -0.622147      0.684922
  H      -9.521718     -3.996136      4.763121
  H      -9.085429     -5.657278      4.307050
  H      -8.304129     -4.891449      5.710838
  H      -7.252605     -3.192197      4.205270
  H      -7.219105     -3.609881      1.744088
  H      -8.553892     -4.769807      1.937399
  H     -10.843696     -3.974426      2.249943
  H     -12.446577     -2.081751      2.291429
  H     -11.464105      1.482563      1.929992
  H     -12.834427      0.324330      1.921325
  H      -9.160544      0.697080      2.405566
  H      -7.558850     -1.197114      2.360464
  H      -0.176562     -4.150799      7.302247
  H      -0.364804     -4.102707      5.531726
  H      -0.165003     -5.660540      6.369415
  H      -2.512399     -3.716570      6.724263
  H      -3.626694     -5.352464      8.066546
  H      -2.075155     -4.840879      8.753934
  H      -0.183247     -6.437755      8.933833
  H       0.499706     -8.808268      9.151221
  H      -1.803720    -11.688478      8.699627
  H      -0.192043    -11.171638      9.297465
  H      -3.336580    -10.049677      7.641650
  H      -4.003620     -7.682500      7.389178
  N      -4.893528     -2.717224      5.801586
  H      -4.048176     -2.156317      5.944022
  H      -5.244340     -2.962411      6.733433
  H      -5.588019     -2.084497      5.392103
  N      -5.428049     -5.565378      6.088075
  N      -5.969590     -5.965730      7.008438
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246305172227
  N      -3.871239     -3.557594      2.919676
  C      -3.694465     -4.338911      1.700946
  C      -3.207506     -5.727175      2.074944
  N      -4.063722     -6.281629      3.168729
  C      -5.326359     -6.858564      2.599535
  C      -6.549025     -6.424468      3.408316
  N      -6.396666     -5.020757      3.737894
  Mo     -4.537282     -4.608015      4.509785
  N      -2.824457     -5.291329      5.409690
  C      -2.255528     -6.508709      4.838129
  C      -3.308833     -7.244759      4.014877
  H      -1.881172     -7.209607      5.602652
  H      -1.378842     -6.278454      4.193697
  H      -4.041117     -7.716164      4.684662
  H      -2.842823     -8.030305      3.390004
  H      -7.448175     -6.620647      2.794133
  H      -6.649229     -7.059475      4.314442
  H      -5.428964     -6.461419      1.580707
  H      -5.235126     -7.955659      2.531404
  H      -2.959783     -3.898859      1.005350
  H      -4.649668     -4.425122      1.135724
  H      -2.182042     -5.653590      2.456253
  H      -3.207589     -6.412604      1.208795
  C      -4.278775     -1.543621      1.474061
  C      -3.730105     -2.114632      2.787820
  C      -2.273665     -1.628323      3.086056
  C      -1.226872     -2.176260      2.161762
  C      -0.574423     -3.381723      2.464796
  C       0.347133     -3.942280      1.584276
  C       0.651012     -3.308575      0.371327
  C       1.640488     -3.903249     -0.572411
  Cl      3.344639     -3.318773     -0.225908
  C       0.017551     -2.094433      0.070952
  C      -0.905347     -1.537139      0.953996
  C      -8.701710     -4.740776      4.683791
  C      -7.585715     -4.192706      3.786815
  C      -8.107846     -3.872273      2.349138
  C      -9.074309     -2.724505      2.317116
  C     -10.463168     -2.922435      2.288229
  C     -11.344361     -1.842948      2.314204
  C     -10.862120     -0.528177      2.368339
  C     -11.803059      0.627666      2.402171
  Cl    -12.214964      1.114922      4.123529
  C      -9.475427     -0.322284      2.391836
  C      -8.598207     -1.403443      2.366637
  C      -0.629340     -4.673790      6.420585
  C      -2.152429     -4.759293      6.586927
  C      -2.538921     -5.439571      7.946366
  C      -2.135905     -6.875231      8.134090
  C      -0.866097     -7.213943      8.630243
  C      -0.478851     -8.544615      8.775334
  C      -1.356271     -9.584342      8.439170
  C      -0.939618    -11.008462      8.577582
  Cl     -0.178817    -11.641015      7.029668
  C      -2.633883     -9.254237      7.965887
  C      -3.017673     -7.923969      7.820812
  H      -5.318381     -1.871254      1.327263
  H      -4.264781     -0.443803      1.498199
  H      -3.695663     -1.864783      0.600550
  H      -4.335787     -1.656102      3.588990
  H      -2.263988     -0.525888      3.055860
  H      -2.042403     -1.939733      4.116965
  H      -0.819547     -3.890630      3.399044
  H       0.841210     -4.883377      1.838403
  H       1.447218     -3.616823     -1.611841
  H       1.692260     -4.994243     -0.489134
  H       0.255697     -1.581030     -0.863681
  H      -1.387362     -0.589586      0.703371
  H      -9.540197     -4.031543      4.744510
  H      -9.094819     -5.690698      4.290303
  H      -8.325667     -4.922825      5.699337
  H      -7.265621     -3.221200      4.206289
  H      -7.222799     -3.635051      1.739608
  H      -8.573490     -4.777361      1.927797
  H     -10.855196     -3.940915      2.238835
  H     -12.422502     -2.018416      2.290440
  H     -11.374628      1.527830      1.948424
  H     -12.765725      0.394700      1.934603
  H      -9.085558      0.697917      2.426372
  H      -7.519655     -1.225832      2.373200
  H      -0.177757     -4.151901      7.277315
  H      -0.372357     -4.119256      5.507220
  H      -0.168257     -5.669330      6.356890
  H      -2.513578     -3.721984      6.706351
  H      -3.627991     -5.352183      8.056549
  H      -2.078399     -4.830336      8.741923
  H      -0.172415     -6.418589      8.912157
  H       0.516488     -8.784110      9.157421
  H      -1.787493    -11.675035      8.768266
  H      -0.172701    -11.147201      9.347095
  H      -3.334173    -10.052660      7.708400
  H      -4.009641     -7.691167      7.430784
  N      -4.897636     -2.736094      5.796629
  H      -4.052075     -2.169325      5.911303
  H      -5.218197     -2.982344      6.738707
  H      -5.609072     -2.110444      5.406008
  N      -5.435953     -5.597700      6.076118
  N      -5.978087     -6.015830      6.987367
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246357730559
  N      -3.884206     -3.575742      2.912378
  C      -3.701023     -4.357108      1.694061
  C      -3.213553     -5.744199      2.071797
  N      -4.072329     -6.298377      3.163171
  C      -5.333018     -6.875378      2.591504
  C      -6.558022     -6.445487      3.399994
  N      -6.407760     -5.042627      3.733712
  Mo     -4.549252     -4.624225      4.503295
  N      -2.832345     -5.302233      5.401999
  C      -2.266463     -6.524132      4.836592
  C      -3.319665     -7.260146      4.012589
  H      -1.897780     -7.223936      5.605075
  H      -1.386595     -6.299318      4.194726
  H      -4.053193     -7.730271      4.681899
  H      -2.853099     -8.047820      3.390691
  H      -7.455217     -6.640338      2.782518
  H      -6.660681     -7.083303      4.303842
  H      -5.437012     -6.474509      1.574213
  H      -5.238961     -7.971928      2.517822
  H      -2.962872     -3.917069      1.002048
  H      -4.653225     -4.443958      1.124147
  H      -2.189632     -5.667698      2.456513
  H      -3.209135     -6.430512      1.206282
  C      -4.296437     -1.564614      1.462151
  C      -3.752950     -2.131635      2.779564
  C      -2.302163     -1.634196      3.086350
  C      -1.247589     -2.167122      2.162006
  C      -0.591493     -3.373133      2.455176
  C       0.337643     -3.920139      1.573921
  C       0.645746     -3.271682      0.369860
  C       1.642955     -3.851479     -0.574980
  Cl      3.343468     -3.266785     -0.210665
  C       0.008487     -2.057312      0.079463
  C      -0.922134     -1.513706      0.963070
  C      -8.716363     -4.767943      4.672040
  C      -7.597408     -4.215726      3.780727
  C      -8.116702     -3.888082      2.343199
  C      -9.065732     -2.725849      2.316369
  C     -10.457355     -2.899557      2.279171
  C     -11.319648     -1.804784      2.309256
  C     -10.815216     -0.499044      2.376122
  C     -11.736645      0.672350      2.413517
  Cl    -12.147306      1.156051      4.136127
  C      -9.425274     -0.317285      2.408581
  C      -8.567182     -1.413388      2.379114
  C      -0.633744     -4.678518      6.403070
  C      -2.156559     -4.764225      6.574248
  C      -2.538834     -5.436819      7.938806
  C      -2.130808     -6.869565      8.137792
  C      -0.854523     -7.199980      8.623417
  C      -0.463074     -8.527855      8.781300
  C      -1.342703     -9.573434      8.468696
  C      -0.922372    -10.994969      8.620996
  Cl     -0.174180    -11.645583      7.074385
  C      -2.626079     -9.251230      8.006072
  C      -3.013848     -7.923517      7.848114
  H      -5.332783     -1.899067      1.308075
  H      -4.289617     -0.464831      1.486066
  H      -3.704722     -1.883170      0.593459
  H      -4.367021     -1.677357      3.577139
  H      -2.302383     -0.531565      3.063493
  H      -2.070886     -1.950136      4.115988
  H      -0.838856     -3.893693      3.382381
  H       0.834336     -4.861470      1.821948
  H       1.455233     -3.552512     -1.611882
  H       1.697622     -4.943265     -0.505108
  H       0.249321     -1.532438     -0.848133
  H      -1.406513     -0.565451      0.719480
  H      -9.558695     -4.062771      4.728248
  H      -9.103384     -5.720137      4.278148
  H      -8.345156     -4.947073      5.689940
  H      -7.279986     -3.245560      4.204978
  H      -7.228915     -3.660761      1.733767
  H      -8.594398     -4.785809      1.919834
  H     -10.867079     -3.910519      2.219147
  H     -12.400618     -1.960925      2.278896
  H     -11.291218      1.567898      1.966984
  H     -12.701069      0.458364      1.940579
  H      -9.017699      0.695593      2.453048
  H      -7.485778     -1.254966      2.392796
  H      -0.179950     -4.153680      7.256846
  H      -0.380617     -4.125865      5.487470
  H      -0.170628     -5.673061      6.339794
  H      -2.516608     -3.726041      6.689800
  H      -3.628390     -5.352038      8.048203
  H      -2.080547     -4.820984      8.730563
  H      -0.158873     -6.400187      8.887421
  H       0.536844     -8.760614      9.155484
  H      -1.767106    -11.660753      8.827664
  H      -0.148513    -11.122736      9.385501
  H      -3.327736    -10.054021      7.766375
  H      -4.011536     -7.696122      7.467907
  N      -4.907552     -2.753171      5.793147
  H      -4.067116     -2.174212      5.881002
  H      -5.197524     -3.000746      6.744504
  H      -5.639056     -2.139562      5.420815
  N      -5.443639     -5.626481      6.065759
  N      -5.983477     -6.061415      6.970325
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246405479433
  N      -3.895397     -3.586595      2.907669
  C      -3.711453     -4.366925      1.688331
  C      -3.222002     -5.753238      2.067130
  N      -4.079125     -6.308443      3.158208
  C      -5.338671     -6.887086      2.587626
  C      -6.564369     -6.459944      3.397394
  N      -6.415073     -5.057376      3.732082
  Mo     -4.556937     -4.633833      4.500297
  N      -2.834878     -5.307259      5.392772
  C      -2.271074     -6.532218      4.831235
  C      -3.325018     -7.268591      4.007895
  H      -1.905328     -7.230857      5.602313
  H      -1.389837     -6.310476      4.190338
  H      -4.057107     -7.739888      4.677892
  H      -2.857888     -8.056497      3.386574
  H      -7.460883     -6.654540      2.778872
  H      -6.667233     -7.098774      4.300419
  H      -5.445972     -6.485062      1.571086
  H      -5.241706     -7.983215      2.511100
  H      -2.972360     -3.926060      0.997776
  H      -4.663186     -4.453211      1.117928
  H      -2.198471     -5.672838      2.451883
  H      -3.214624     -6.440375      1.202231
  C      -4.309772     -1.575260      1.456696
  C      -3.769541     -2.141726      2.775286
  C      -2.321228     -1.638078      3.085235
  C      -1.261748     -2.164798      2.162965
  C      -0.606433     -3.372067      2.452716
  C       0.329718     -3.912566      1.574619
  C       0.645602     -3.256132      0.376933
  C       1.650838     -3.828352     -0.564072
  Cl      3.347743     -3.242998     -0.184075
  C       0.008333     -2.041111      0.089664
  C      -0.929186     -1.504107      0.970009
  C      -8.726010     -4.785895      4.665966
  C      -7.605073     -4.231638      3.777738
  C      -8.123590     -3.900830      2.340191
  C      -9.060690     -2.728864      2.317089
  C     -10.453495     -2.885762      2.265981
  C     -11.303000     -1.780819      2.299057
  C     -10.784236     -0.481871      2.383158
  C     -11.692687      0.699547      2.423217
  Cl    -12.111886      1.173425      4.146439
  C      -9.392491     -0.316822      2.430258
  C      -8.547529     -1.422742      2.397649
  C      -0.633761     -4.679419      6.387790
  C      -2.156550     -4.764119      6.561381
  C      -2.536689     -5.429597      7.930250
  C      -2.125975     -6.860732      8.135592
  C      -0.845124     -7.186782      8.612302
  C      -0.451691     -8.513046      8.777298
  C      -1.333815     -9.561501      8.481020
  C      -0.911866    -10.981549      8.641984
  Cl     -0.176032    -11.645742      7.095178
  C      -2.621186     -9.243572      8.026990
  C      -3.010827     -7.917179      7.861340
  H      -5.343354     -1.914777      1.295324
  H      -4.308461     -0.475636      1.483092
  H      -3.711026     -1.889886      0.591280
  H      -4.386408     -1.690378      3.572662
  H      -2.327113     -0.535482      3.064465
  H      -2.089862     -1.954437      4.114839
  H      -0.858416     -3.898576      3.375194
  H       0.825893     -4.854459      1.821531
  H       1.470237     -3.523530     -1.600525
  H       1.706984     -4.920403     -0.500005
  H       0.254690     -1.510371     -0.833169
  H      -1.413363     -0.555188      0.728296
  H      -9.572498     -4.085268      4.717265
  H      -9.106745     -5.741403      4.274086
  H      -8.358180     -4.959773      5.686099
  H      -7.291063     -3.261422      4.203949
  H      -7.234593     -3.680926      1.729603
  H      -8.610334     -4.793333      1.916366
  H     -10.875200     -3.890950      2.192626
  H     -12.385502     -1.923595      2.257796
  H     -11.233589      1.593710      1.987830
  H     -12.655449      0.500217      1.940662
  H      -8.973024      0.690503      2.488538
  H      -7.464440     -1.277603      2.422752
  H      -0.178684     -4.155561      7.241493
  H      -0.382065     -4.125342      5.472676
  H      -0.170007     -5.673425      6.322194
  H      -2.515476     -3.724969      6.672184
  H      -3.626140     -5.344634      8.040966
  H      -2.078217     -4.810069      8.719097
  H      -0.147251     -6.384939      8.863865
  H       0.551555     -8.742404      9.144577
  H      -1.754574    -11.645831      8.861375
  H      -0.131909    -11.102403      9.401432
  H      -3.324059    -10.048679      7.798854
  H      -4.012203     -7.692409      7.488475
  N      -4.918459     -2.764897      5.791655
  H      -4.088307     -2.168412      5.856859
  H      -5.180916     -3.013925      6.750595
  H      -5.671236     -2.167821      5.434805
  N      -5.448267     -5.643619      6.060890
  N      -5.987853     -6.086071      6.960311
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246465539310
  N      -3.897549     -3.589531      2.905289
  C      -3.714453     -4.370357      1.686010
  C      -3.221939     -5.755642      2.066279
  N      -4.075764     -6.311573      3.158890
  C      -5.334869     -6.893781      2.591791
  C      -6.560432     -6.467700      3.402482
  N      -6.412079     -5.064686      3.734803
  Mo     -4.553883     -4.635416      4.500926
  N      -2.826456     -5.302548      5.385945
  C      -2.263812     -6.530244      4.829320
  C      -3.318447     -7.268774      4.008575
  H      -1.899535     -7.226400      5.603426
  H      -1.381980     -6.311539      4.188271
  H      -4.048183     -7.741170      4.680310
  H      -2.850667     -8.056626      3.387569
  H      -7.457108     -6.663987      2.784792
  H      -6.661702     -7.105394      4.306377
  H      -5.445167     -6.493787      1.574775
  H      -5.235512     -7.989809      2.516673
  H      -2.976326     -3.928664      0.994942
  H      -4.666894     -4.457775      1.117152
  H      -2.198234     -5.671002      2.449794
  H      -3.212468     -6.444595      1.202815
  C      -4.315754     -1.578816      1.453613
  C      -3.775536     -2.144399      2.772348
  C      -2.327689     -1.637236      3.080443
  C      -1.267593     -2.163269      2.158607
  C      -0.613993     -3.371910      2.446660
  C       0.324882     -3.910187      1.569895
  C       0.645055     -3.250337      0.375292
  C       1.654163     -3.819742     -0.563265
  Cl      3.349211     -3.234217     -0.175573
  C       0.008621     -2.034579      0.089281
  C      -0.931469     -1.499866      0.968153
  C      -8.723661     -4.795029      4.668439
  C      -7.602638     -4.240449      3.780374
  C      -8.122647     -3.910186      2.342990
  C      -9.055826     -2.734926      2.321486
  C     -10.448436     -2.886100      2.256927
  C     -11.294130     -1.778052      2.291268
  C     -10.771588     -0.481821      2.390328
  C     -11.676291      0.702416      2.431570
  Cl    -12.107596      1.165568      4.154673
  C      -9.379587     -0.322434      2.451493
  C      -8.538714     -1.431231      2.417573
  C      -0.627310     -4.677280      6.387951
  C      -2.150980     -4.757764      6.555089
  C      -2.539570     -5.419461      7.923310
  C      -2.133627     -6.851869      8.130773
  C      -0.851615     -7.180966      8.602256
  C      -0.461619     -8.507997      8.768033
  C      -1.348584     -9.554252      8.478669
  C      -0.930425    -10.975207      8.641560
  Cl     -0.204741    -11.646747      7.093145
  C      -2.637348     -9.233447      8.030965
  C      -3.023717     -7.906120      7.863556
  H      -5.347290     -1.922381      1.287993
  H      -4.318936     -0.479281      1.481834
  H      -3.712964     -1.889891      0.589638
  H      -4.392152     -1.694384      3.570716
  H      -2.336293     -0.534739      3.058227
  H      -2.094904     -1.951604      4.110409
  H      -0.868671     -3.901087      3.366801
  H       0.819859     -4.852963      1.815905
  H       1.477463     -3.512700     -1.599723
  H       1.710577     -4.911882     -0.501065
  H       0.257938     -1.501618     -0.831467
  H      -1.415379     -0.550632      0.727054
  H      -9.573012     -4.097597      4.716014
  H      -9.099998     -5.753403      4.279376
  H      -8.357016     -4.963893      5.689949
  H      -7.291315     -3.269338      4.206272
  H      -7.234310     -3.693912      1.730068
  H      -8.613885     -4.800829      1.920591
  H     -10.873819     -3.888881      2.172588
  H     -12.376766     -1.916405      2.239417
  H     -11.210730      1.598055      2.006195
  H     -12.635745      0.509599      1.939931
  H      -8.956605      0.682634      2.522064
  H      -7.455289     -1.290588      2.453593
  H      -0.174492     -4.158035      7.245650
  H      -0.370102     -4.120173      5.476325
  H      -0.166025     -5.672249      6.320466
  H      -2.507949     -3.717433      6.661168
  H      -3.629010     -5.330202      8.030510
  H      -2.081634     -4.800995      8.713408
  H      -0.149821     -6.381078      8.848819
  H       0.542777     -8.739791      9.130583
  H      -1.774196    -11.636003      8.867292
  H      -0.146980    -11.096323      9.397355
  H      -3.343892    -10.036972      7.808812
  H      -4.026599     -7.678238      7.497382
  N      -4.917993     -2.766555      5.790390
  H      -4.099668     -2.152035      5.834698
  H      -5.154892     -3.014975      6.756055
  H      -5.690837     -2.187130      5.447279
  N      -5.439841     -5.647000      6.064537
  N      -5.988743     -6.112563      6.947556
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246520070599
  N      -3.898764     -3.588077      2.900144
  C      -3.719405     -4.368239      1.680086
  C      -3.224076     -5.753505      2.058139
  N      -4.073431     -6.310833      3.153172
  C      -5.334299     -6.894004      2.590772
  C      -6.557234     -6.466873      3.404377
  N      -6.406587     -5.063911      3.735087
  Mo     -4.546465     -4.635170      4.498995
  N      -2.813459     -5.300467      5.370378
  C      -2.254403     -6.530146      4.815116
  C      -3.312823     -7.268275      3.999289
  H      -1.888524     -7.224948      5.589658
  H      -1.374472     -6.313963      4.170602
  H      -4.039565     -7.741133      4.673911
  H      -2.847445     -8.055515      3.375643
  H      -7.455887     -6.662997      2.789631
  H      -6.655834     -7.103743      4.309081
  H      -5.446822     -6.496093      1.573214
  H      -5.235599     -7.990244      2.518242
  H      -2.984633     -3.924715      0.986687
  H      -4.674278     -4.456648      1.115445
  H      -2.199276     -5.667211      2.438519
  H      -3.215443     -6.442916      1.195051
  C      -4.321339     -1.579061      1.448294
  C      -3.780993     -2.142896      2.767653
  C      -2.334221     -1.630854      3.075979
  C      -1.269444     -2.162430      2.163062
  C      -0.612726     -3.365928      2.465270
  C       0.332726     -3.907969      1.597904
  C       0.656744     -3.257283      0.399358
  C       1.674077     -3.830554     -0.527897
  Cl      3.363486     -3.231847     -0.136386
  C       0.016984     -2.046547      0.099226
  C      -0.929539     -1.508054      0.968645
  C      -8.715325     -4.791307      4.676018
  C      -7.596117     -4.238938      3.784541
  C      -8.120748     -3.910029      2.348535
  C      -9.057565     -2.737404      2.328691
  C     -10.448974     -2.893659      2.253673
  C     -11.299576     -1.789297      2.288998
  C     -10.783142     -0.491654      2.399578
  C     -11.692923      0.688605      2.442036
  Cl    -12.136489      1.140095      4.165101
  C      -9.392124     -0.327143      2.471455
  C      -8.546515     -1.432198      2.436626
  C      -0.609688     -4.680788      6.364181
  C      -2.133129     -4.752295      6.534886
  C      -2.524882     -5.404704      7.906588
  C      -2.130771     -6.840351      8.115063
  C      -0.848318     -7.179313      8.578116
  C      -0.469982     -8.509133      8.747659
  C      -1.369859     -9.548014      8.473011
  C      -0.964279    -10.972027      8.641424
  Cl     -0.261608    -11.661750      7.090425
  C      -2.659772     -9.217327      8.036067
  C      -3.034365     -7.887327      7.861960
  H      -5.350222     -1.928138      1.277929
  H      -4.330827     -0.479573      1.478292
  H      -3.713846     -1.884973      0.585719
  H      -4.398504     -1.694531      3.566043
  H      -2.345097     -0.528638      3.044464
  H      -2.104743     -1.936079      4.109450
  H      -0.869836     -3.887768      3.388998
  H       0.830023     -4.846858      1.853974
  H       1.501867     -3.534827     -1.568385
  H       1.735690     -4.921695     -0.454110
  H       0.269315     -1.520946     -0.824890
  H      -1.416690     -0.563308      0.716770
  H      -9.564371     -4.093579      4.723864
  H      -9.092259     -5.750289      4.289028
  H      -8.346461     -4.958624      5.697045
  H      -7.283967     -3.267369      4.208837
  H      -7.235200     -3.693225      1.731772
  H      -8.612726     -4.801394      1.928500
  H     -10.870125     -3.897510      2.161426
  H     -12.381210     -1.931988      2.228863
  H     -11.228545      1.588591      2.024667
  H     -12.648543      0.494554      1.943494
  H      -8.973603      0.679062      2.551632
  H      -7.463873     -1.287378      2.480683
  H      -0.152124     -4.164505      7.221117
  H      -0.350956     -4.124897      5.452207
  H      -0.155055     -5.678725      6.295833
  H      -2.484759     -3.709512      6.634457
  H      -3.612730     -5.304898      8.018382
  H      -2.058224     -4.787987      8.693089
  H      -0.137162     -6.385155      8.815864
  H       0.535259     -8.748905      9.102620
  H      -1.812460    -11.622433      8.880422
  H      -0.174160    -11.095913      9.389738
  H      -3.376635    -10.015205      7.827172
  H      -4.038811     -7.653598      7.505295
  N      -4.909165     -2.767902      5.789833
  H      -4.102692     -2.136855      5.819126
  H      -5.125179     -3.016889      6.760062
  H      -5.698886     -2.204027      5.459134
  N      -5.429465     -5.649789      6.062385
  N      -5.977277     -6.111702      6.947972
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246528756020
  N      -3.884524     -3.578858      2.918312
  C      -3.703750     -4.354000      1.696015
  C      -3.203880     -5.739293      2.068947
  N      -4.052533     -6.303882      3.160967
  C      -5.311682     -6.888290      2.594542
  C      -6.536907     -6.462864      3.404804
  N      -6.387145     -5.060656      3.738608
  Mo     -4.529664     -4.634836      4.513473
  N      -2.796427     -5.299542      5.379643
  C      -2.235250     -6.527732      4.824097
  C      -3.291120     -7.263973      4.003557
  H      -1.870836     -7.223616      5.598444
  H      -1.353752     -6.309891      4.182237
  H      -4.018114     -7.741251      4.674719
  H      -2.823314     -8.046824      3.376209
  H      -7.434135     -6.658154      2.787810
  H      -6.637028     -7.101455      4.308136
  H      -5.419652     -6.491148      1.576238
  H      -5.212742     -7.984607      2.524479
  H      -2.971178     -3.904864      1.003923
  H      -4.659050     -4.444168      1.132077
  H      -2.179694     -5.651074      2.450911
  H      -3.191452     -6.426016      1.203836
  C      -4.321749     -1.560620      1.484083
  C      -3.766685     -2.133600      2.793481
  C      -2.313801     -1.628185      3.085018
  C      -1.265478     -2.158834      2.153080
  C      -0.616070     -3.371604      2.432842
  C       0.312754     -3.911581      1.546571
  C       0.626409     -3.250317      0.351108
  C       1.626981     -3.821927     -0.595223
  Cl      3.325298     -3.238181     -0.220792
  C      -0.007265     -2.031049      0.072450
  C      -0.937145     -1.494664      0.960709
  C      -8.697250     -4.785476      4.677538
  C      -7.576217     -4.235231      3.787441
  C      -8.098330     -3.908521      2.350345
  C      -9.043082     -2.742164      2.325112
  C     -10.432250     -2.910182      2.234596
  C     -11.293057     -1.813574      2.263517
  C     -10.789109     -0.511837      2.382947
  C     -11.709190      0.660588      2.418850
  Cl    -12.173852      1.104113      4.138433
  C      -9.400337     -0.335601      2.470162
  C      -8.544570     -1.432979      2.441768
  C      -0.595167     -4.686608      6.383086
  C      -2.119268     -4.751279      6.546834
  C      -2.521324     -5.399590      7.917378
  C      -2.141600     -6.839521      8.123309
  C      -0.862350     -7.192497      8.584466
  C      -0.498777     -8.526535      8.753218
  C      -1.411041     -9.555057      8.481671
  C      -1.021074    -10.983537      8.649923
  Cl     -0.333014    -11.682840      7.096708
  C      -2.698601     -9.210085      8.048743
  C      -3.058214     -7.876106      7.872728
  H      -5.352360     -1.908237      1.321405
  H      -4.331042     -0.461302      1.522448
  H      -3.723518     -1.859011      0.612434
  H      -4.372891     -1.688650      3.602115
  H      -2.320562     -0.525776      3.059756
  H      -2.071722     -1.940797      4.113364
  H      -0.867410     -3.902408      3.352927
  H       0.804947     -4.858130      1.783690
  H       1.443107     -3.515382     -1.630577
  H       1.681552     -4.914123     -0.532071
  H       0.237194     -1.497932     -0.849424
  H      -1.420845     -0.543765      0.726117
  H      -9.544344     -4.085396      4.724081
  H      -9.075546     -5.743194      4.288649
  H      -8.329811     -4.954760      5.698738
  H      -7.264335     -3.263351      4.211556
  H      -7.212950     -3.688974      1.734366
  H      -8.585925     -4.802560      1.930664
  H     -10.843796     -3.917411      2.136246
  H     -12.372577     -1.965991      2.191046
  H     -11.248310      1.565515      2.008407
  H     -12.658078      0.459675      1.910251
  H      -8.991584      0.673988      2.557706
  H      -7.463697     -1.278681      2.496960
  H      -0.139095     -4.175898      7.244111
  H      -0.329005     -4.128738      5.474623
  H      -0.146360     -5.687105      6.313746
  H      -2.467428     -3.706818      6.641307
  H      -3.607964     -5.289510      8.028621
  H      -2.049496     -4.787721      8.704722
  H      -0.142548     -6.406341      8.822495
  H       0.504555     -8.777714      9.105767
  H      -1.875985    -11.623541      8.893041
  H      -0.229056    -11.115881      9.394716
  H      -3.425820     -9.999776      7.844647
  H      -4.061709     -7.634049      7.520766
  N      -4.899954     -2.773434      5.809483
  H      -4.107660     -2.124205      5.833192
  H      -5.102340     -3.026463      6.781551
  H      -5.704650     -2.225832      5.487286
  N      -5.418796     -5.658156      6.066508
  N      -5.967285     -6.114473      6.954232
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246589339563
  N      -3.886188     -3.586792      2.911435
  C      -3.706159     -4.365830      1.691694
  C      -3.208665     -5.750976      2.067417
  N      -4.059269     -6.311625      3.160566
  C      -5.320199     -6.893252      2.594266
  C      -6.544303     -6.463926      3.404174
  N      -6.391843     -5.061775      3.737575
  Mo     -4.532054     -4.639521      4.508656
  N      -2.800189     -5.306083      5.376826
  C      -2.243179     -6.537758      4.825021
  C      -3.300901     -7.272637      4.005322
  H      -1.881826     -7.233036      5.601583
  H      -1.360233     -6.325222      4.183326
  H      -4.030127     -7.745630      4.677056
  H      -2.835648     -8.058431      3.379835
  H      -7.442361     -6.657780      2.787856
  H      -6.645566     -7.101967      4.307868
  H      -5.426331     -6.497071      1.575403
  H      -5.224456     -7.989955      2.525993
  H      -2.973967     -3.919609      0.997439
  H      -4.661688     -4.457292      1.128048
  H      -2.184374     -5.665394      2.449396
  H      -3.198673     -6.438940      1.203268
  C      -4.325845     -1.577242      1.466446
  C      -3.773481     -2.141555      2.780952
  C      -2.325408     -1.626138      3.079419
  C      -1.268001     -2.152136      2.154990
  C      -0.605796     -3.355441      2.445486
  C       0.330662     -3.891851      1.565261
  C       0.640047     -3.235969      0.365698
  C       1.648087     -3.804161     -0.574723
  Cl      3.340019     -3.202045     -0.200194
  C      -0.005125     -2.025118      0.077119
  C      -0.942765     -1.492237      0.959411
  C      -8.698681     -4.780877      4.682959
  C      -7.579439     -4.233859      3.788684
  C      -8.104784     -3.907535      2.352982
  C      -9.047159     -2.739324      2.328068
  C     -10.437310     -2.904992      2.245964
  C     -11.295736     -1.806623      2.274728
  C     -10.788300     -0.505382      2.385668
  C     -11.705513      0.669320      2.421460
  Cl    -12.159369      1.121699      4.141648
  C      -9.398822     -0.331598      2.464307
  C      -8.545272     -1.430800      2.435976
  C      -0.595259     -4.691423      6.371501
  C      -2.118770     -4.755053      6.541061
  C      -2.515403     -5.399987      7.914680
  C      -2.136525     -6.839530      8.125300
  C      -0.856197     -7.193432      8.582901
  C      -0.493580     -8.527840      8.751962
  C      -1.407503     -9.555706      8.482815
  C      -1.018379    -10.984609      8.649414
  Cl     -0.333050    -11.682646      7.094412
  C      -2.695694     -9.209283      8.052751
  C      -3.054424     -7.874969      7.878170
  H      -5.354717     -1.929623      1.303088
  H      -4.339725     -0.477720      1.498764
  H      -3.723984     -1.877579      0.598004
  H      -4.387424     -1.696154      3.583417
  H      -2.338873     -0.523837      3.050271
  H      -2.087430     -1.933563      4.110243
  H      -0.853492     -3.881970      3.369057
  H       0.832604     -4.831327      1.810001
  H       1.463544     -3.505942     -1.612393
  H       1.712865     -4.895396     -0.504799
  H       0.236270     -1.495566     -0.847628
  H      -1.434858     -0.547473      0.717557
  H      -9.542684     -4.077234      4.732393
  H      -9.082174     -5.736938      4.295005
  H      -8.328209     -4.952024      5.702663
  H      -7.262860     -3.262569      4.210893
  H      -7.220614     -3.690713      1.734393
  H      -8.595015     -4.801573      1.936215
  H     -10.851014     -3.911925      2.153669
  H     -12.375906     -1.957213      2.208667
  H     -11.244922      1.571342      2.004331
  H     -12.657782      0.468409      1.919163
  H      -8.987819      0.677653      2.544950
  H      -7.463925     -1.278408      2.484675
  H      -0.135736     -4.175920      7.227832
  H      -0.332531     -4.138838      5.458816
  H      -0.146904     -5.692400      6.305938
  H      -2.465930     -3.710128      6.634433
  H      -3.602027     -5.290135      8.027806
  H      -2.041361     -4.785454      8.698519
  H      -0.134765     -6.407743      8.817703
  H       0.510482     -8.779784      9.101921
  H      -1.873425    -11.624199      8.893168
  H      -0.225293    -11.118275      9.392851
  H      -3.424562     -9.998039      7.850724
  H      -4.058910     -7.631267      7.529224
  N      -4.892089     -2.774051      5.802769
  H      -4.098242     -2.126534      5.820243
  H      -5.088942     -3.024779      6.776693
  H      -5.697604     -2.225667      5.484103
  N      -5.420202     -5.659415      6.063645
  N      -5.966190     -6.125568      6.949466
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246612982340
  N      -3.885377     -3.580505      2.907986
  C      -3.704892     -4.359830      1.688593
  C      -3.207432     -5.744715      2.064136
  N      -4.059624     -6.306210      3.156113
  C      -5.320325     -6.887106      2.587626
  C      -6.545237     -6.456730      3.396056
  N      -6.392795     -5.054785      3.730620
  Mo     -4.532688     -4.635321      4.503700
  N      -2.803228     -5.303315      5.374967
  C      -2.245074     -6.534081      4.822221
  C      -3.301824     -7.268426      4.000436
  H      -1.884273     -7.230266      5.598247
  H      -1.361515     -6.320431      4.181724
  H      -4.031935     -7.741867      4.670906
  H      -2.836197     -8.053538      3.374547
  H      -7.442902     -6.649949      2.778855
  H      -6.647815     -7.095478      4.299202
  H      -5.424391     -6.491713      1.568279
  H      -5.225259     -7.983904      2.520557
  H      -2.972880     -3.913856      0.993914
  H      -4.660126     -4.451931      1.124369
  H      -2.183534     -5.659941      2.447531
  H      -3.197060     -6.431730      1.199228
  C      -4.316265     -1.571184      1.460495
  C      -3.769556     -2.135732      2.777352
  C      -2.321672     -1.624142      3.081749
  C      -1.261582     -2.158837      2.165377
  C      -0.607349     -3.364482      2.464309
  C       0.329552     -3.910308      1.590413
  C       0.647541     -3.261725      0.389100
  C       1.655358     -3.840496     -0.545124
  Cl      3.349751     -3.246827     -0.167896
  C       0.010809     -2.048431      0.092382
  C      -0.927538     -1.506147      0.968239
  C      -8.697172     -4.776016      4.682375
  C      -7.581028     -4.227523      3.784831
  C      -8.110388     -3.901106      2.351003
  C      -9.057588     -2.736834      2.329166
  C     -10.447559     -2.908707      2.254720
  C     -11.310602     -1.814156      2.286574
  C     -10.808086     -0.510563      2.393167
  C     -11.729939      0.660411      2.432477
  Cl    -12.176993      1.112577      4.154536
  C      -9.419090     -0.330634      2.464110
  C      -8.560747     -1.426134      2.432611
  C      -0.597490     -4.684081      6.364414
  C      -2.120503     -4.750461      6.538276
  C      -2.511107     -5.395224      7.913456
  C      -2.130916     -6.834200      8.124342
  C      -0.849919     -7.188679      8.579560
  C      -0.486397     -8.523542      8.743908
  C      -1.399563     -9.551179      8.470463
  C      -1.009138    -10.980508      8.629985
  Cl     -0.323151    -11.669674      7.071287
  C      -2.687979     -9.203822      8.041690
  C      -3.047780     -7.868977      7.873894
  H      -5.345971     -1.920444      1.295727
  H      -4.326729     -0.471567      1.490916
  H      -3.713460     -1.874813      0.593833
  H      -4.386043     -1.688380      3.576915
  H      -2.330163     -0.521891      3.048416
  H      -2.090704     -1.928712      4.115000
  H      -0.862025     -3.885322      3.389378
  H       0.825601     -4.851292      1.841324
  H       1.475974     -3.546247     -1.584836
  H       1.713350     -4.931759     -0.469975
  H       0.259091     -1.524421     -0.833720
  H      -1.412590     -0.559250      0.720455
  H      -9.539934     -4.071229      4.737042
  H      -9.083740     -5.730420      4.293330
  H      -8.322721     -4.950571      5.699954
  H      -7.262952     -3.256351      4.206277
  H      -7.228149     -3.679669      1.731287
  H      -8.597239     -4.796941      1.934091
  H     -10.856939     -3.917701      2.165545
  H     -12.390436     -1.969590      2.226459
  H     -11.275114      1.563909      2.012203
  H     -12.683960      0.455312      1.935193
  H      -9.012326      0.680627      2.541160
  H      -7.479932     -1.268786      2.475889
  H      -0.136599     -4.164472      7.217536
  H      -0.338648     -4.134231      5.448879
  H      -0.146866     -5.684200      6.300916
  H      -2.469545     -3.706293      6.631897
  H      -3.597923     -5.287312      8.029096
  H      -2.035682     -4.779359      8.695298
  H      -0.128445     -6.403226      8.815279
  H       0.518045     -8.776030      9.092364
  H      -1.863552    -11.622175      8.870467
  H      -0.215896    -11.117226      9.372719
  H      -3.416253     -9.992097      7.835535
  H      -4.052914     -7.624023      7.526453
  N      -4.890680     -2.769745      5.798699
  H      -4.098626     -2.120043      5.815310
  H      -5.085643     -3.021120      6.772987
  H      -5.698099     -2.223576      5.481044
  N      -5.422350     -5.654388      6.056395
  N      -5.966097     -6.126389      6.939962
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246636616796
  N      -3.881290     -3.585501      2.910824
  C      -3.701868     -4.366832      1.692610
  C      -3.205186     -5.751417      2.069674
  N      -4.059050     -6.311810      3.161203
  C      -5.320016     -6.891728      2.591608
  C      -6.545538     -6.457087      3.397082
  N      -6.390692     -5.055128      3.730290
  Mo     -4.530126     -4.640075      4.506738
  N      -2.803268     -5.310335      5.380769
  C      -2.246179     -6.542266      4.829581
  C      -3.302902     -7.275055      4.006080
  H      -1.888359     -7.239009      5.606488
  H      -1.360927     -6.330473      4.190819
  H      -4.034361     -7.747742      4.675633
  H      -2.837687     -8.060526      3.380506
  H      -7.442601     -6.649087      2.778544
  H      -6.651229     -7.094867      4.300626
  H      -5.421307     -6.499325      1.570871
  H      -5.226892     -7.988862      2.528162
  H      -2.970340     -3.922532      0.996291
  H      -4.657370     -4.459684      1.128870
  H      -2.181787     -5.667412      2.454393
  H      -3.194575     -6.438751      1.204985
  C      -4.319327     -1.579912      1.460361
  C      -3.769041     -2.140748      2.777297
  C      -2.322628     -1.623469      3.079432
  C      -1.262177     -2.151494      2.159474
  C      -0.600730     -3.354045      2.454840
  C       0.336746     -3.893520      1.577708
  C       0.647950     -3.241508      0.376450
  C       1.655898     -3.813828     -0.561616
  Cl      3.348356     -3.211415     -0.189420
  C       0.004281     -2.031020      0.083394
  C      -0.934463     -1.494941      0.962697
  C      -8.693439     -4.770966      4.684651
  C      -7.577794     -4.226017      3.784103
  C      -8.108555     -3.902169      2.350527
  C      -9.055335     -2.737656      2.327393
  C     -10.445505     -2.909284      2.255130
  C     -11.308154     -1.814435      2.285577
  C     -10.804960     -0.510777      2.388621
  C     -11.726205      0.660738      2.426388
  Cl    -12.171037      1.116984      4.147967
  C      -9.415883     -0.331156      2.457496
  C      -8.557844     -1.426998      2.427366
  C      -0.595040     -4.691649      6.365965
  C      -2.118063     -4.754895      6.541914
  C      -2.506660     -5.394572      7.919738
  C      -2.130516     -6.834216      8.133904
  C      -0.849108     -7.194201      8.583416
  C      -0.491240     -8.530852      8.746197
  C      -1.410241     -9.554459      8.476087
  C      -1.025340    -10.985590      8.632578
  Cl     -0.348840    -11.675767      7.070153
  C      -2.699056     -9.201171      8.053341
  C      -3.053076     -7.864464      7.888282
  H      -5.348711     -1.931730      1.298884
  H      -4.332163     -0.480272      1.488426
  H      -3.717774     -1.884053      0.593011
  H      -4.386527     -1.693762      3.576480
  H      -2.335839     -0.521224      3.047906
  H      -2.087960     -1.928618      4.111685
  H      -0.849964     -3.877342      3.379895
  H       0.838907     -4.832007      1.825794
  H       1.471468     -3.519574     -1.600448
  H       1.720074     -4.904842     -0.487881
  H       0.247381     -1.504220     -0.842499
  H      -1.424748     -0.549900      0.718098
  H      -9.533984     -4.063599      4.740785
  H      -9.083823     -5.724364      4.296932
  H      -8.317084     -4.946206      5.701359
  H      -7.257106     -3.254387      4.202525
  H      -7.226812     -3.681902      1.729609
  H      -8.595696     -4.798831      1.935777
  H     -10.855029     -3.918444      2.168519
  H     -12.388109     -1.969687      2.227168
  H     -11.271393      1.563054      2.003566
  H     -12.680947      0.455125      1.930700
  H      -9.008880      0.680225      2.531728
  H      -7.476946     -1.269791      2.469317
  H      -0.132301     -4.169074      7.216282
  H      -0.336373     -4.146132      5.447850
  H      -0.145760     -5.692601      6.306033
  H      -2.465498     -3.710076      6.632416
  H      -3.593335     -5.284009      8.037062
  H      -2.028002     -4.777445      8.698550
  H      -0.122633     -6.412062      8.814853
  H       0.513547     -8.787983      9.090192
  H      -1.881467    -11.623869      8.875928
  H      -0.229578    -11.126557      9.371818
  H      -3.431955     -9.985804      7.849712
  H      -4.058334     -7.613086      7.546102
  N      -4.883976     -2.773239      5.801533
  H      -4.100137     -2.113466      5.806705
  H      -5.063789     -3.024086      6.778823
  H      -5.702172     -2.238113      5.492661
  N      -5.423667     -5.659396      6.054843
  N      -5.965680     -6.136054      6.936992
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246652842403
  N      -3.879159     -3.585379      2.914284
  C      -3.699282     -4.367212      1.696347
  C      -3.202090     -5.751386      2.074263
  N      -4.056869     -6.312352      3.164862
  C      -5.317055     -6.892844      2.594233
  C      -6.543815     -6.456607      3.397182
  N      -6.388535     -5.054572      3.729614
  Mo     -4.528329     -4.640942      4.509824
  N      -2.802794     -5.311674      5.385908
  C      -2.245039     -6.543328      4.834632
  C      -3.301048     -7.275708      4.009857
  H      -1.888251     -7.240751      5.611423
  H      -1.359194     -6.330936      4.196980
  H      -4.032647     -7.749137      4.678770
  H      -2.835184     -8.060756      3.384278
  H      -7.439721     -6.648292      2.776843
  H      -6.651904     -7.094063      4.300657
  H      -5.416974     -6.502489      1.572575
  H      -5.223842     -7.990052      2.532823
  H      -2.967645     -3.923322      0.999761
  H      -4.654519     -4.460528      1.132303
  H      -2.179301     -5.666531      2.460481
  H      -3.189798     -6.438639      1.209512
  C      -4.320279     -1.580345      1.463669
  C      -3.768342     -2.140629      2.780076
  C      -2.321924     -1.622661      3.080095
  C      -1.262885     -2.149551      2.157786
  C      -0.601919     -3.353108      2.450149
  C       0.334543     -3.891516      1.571257
  C       0.645045     -3.237361      0.370966
  C       1.651976     -3.808290     -0.569025
  Cl      3.344884     -3.206230     -0.198270
  C       0.001549     -2.026146      0.080701
  C      -0.936183     -1.491179      0.961778
  C      -8.691140     -4.769952      4.684197
  C      -7.575887     -4.225750      3.782603
  C      -8.107027     -3.903869      2.348735
  C      -9.054278     -2.739752      2.325100
  C     -10.444440     -2.911594      2.253871
  C     -11.307136     -1.816777      2.283971
  C     -10.804004     -0.512988      2.385481
  C     -11.725396      0.658428      2.422711
  Cl    -12.169695      1.115927      4.144097
  C      -9.414897     -0.333136      2.453268
  C      -8.556806     -1.428956      2.423555
  C      -0.593075     -4.692112      6.367355
  C      -2.116033     -4.754485      6.544886
  C      -2.503281     -5.391972      7.924009
  C      -2.129366     -6.832333      8.137808
  C      -0.846975     -7.196618      8.580811
  C      -0.493089     -8.534645      8.740716
  C      -1.416835     -9.555081      8.474319
  C      -1.035503    -10.987520      8.627350
  Cl     -0.369289    -11.678106      7.060664
  C      -2.706925     -9.197525      8.059127
  C      -3.056936     -7.859390      7.897378
  H      -5.350012     -1.932040      1.304013
  H      -4.332715     -0.480723      1.491163
  H      -3.720037     -1.885386      0.595745
  H      -4.385188     -1.693780      3.579978
  H      -2.335836     -0.520418      3.049643
  H      -2.084994     -1.928622      4.111619
  H      -0.850318     -3.877962      3.374526
  H       0.836510     -4.830614      1.817381
  H       1.466221     -3.512750     -1.607257
  H       1.716457     -4.899381     -0.496770
  H       0.243877     -1.497805     -0.844515
  H      -1.426479     -0.545656      0.719091
  H      -9.531672     -4.062634      4.741053
  H      -9.082058     -5.723388      4.297169
  H      -8.313880     -4.944923      5.700630
  H      -7.255455     -3.253270      4.199209
  H      -7.225300     -3.683074      1.727886
  H      -8.593162     -4.801194      1.934377
  H     -10.853782     -3.920916      2.168407
  H     -12.387136     -1.972090      2.226556
  H     -11.270817      1.560447      1.999007
  H     -12.680306      0.452366      1.927548
  H      -9.007977      0.678369      2.526180
  H      -7.475887     -1.271526      2.464655
  H      -0.129573     -4.167149      7.215776
  H      -0.334991     -4.149295      5.447462
  H      -0.143731     -5.693149      6.309765
  H      -2.463211     -3.709517      6.633880
  H      -3.589722     -5.279786      8.043025
  H      -2.022372     -4.774848      8.701454
  H      -0.116508     -6.417206      8.808790
  H       0.512460     -8.795464      9.079646
  H      -1.892208    -11.623538      8.874524
  H      -0.236376    -11.131683      9.362336
  H      -3.443472     -9.979496      7.858606
  H      -4.062408     -7.601851      7.561146
  N      -4.881902     -2.774545      5.805580
  H      -4.106993     -2.104290      5.800394
  H      -5.047217     -3.025725      6.785221
  H      -5.710801     -2.251192      5.505188
  N      -5.424000     -5.662852      6.053335
  N      -5.965835     -6.143107      6.933727
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246661229219
  N      -3.872505     -3.580678      2.920659
  C      -3.695561     -4.363953      1.702964
  C      -3.198557     -5.748159      2.081442
  N      -4.052759     -6.308506      3.172831
  C      -5.312857     -6.889989      2.603263
  C      -6.539879     -6.449941      3.403768
  N      -6.382949     -5.047188      3.732261
  Mo     -4.522702     -4.635994      4.516417
  N      -2.800194     -5.308573      5.395968
  C      -2.240544     -6.538483      4.842170
  C      -3.296215     -7.271390      4.017712
  H      -1.881724     -7.236536      5.617361
  H      -1.355993     -6.323098      4.203851
  H      -4.026948     -7.745439      4.687158
  H      -2.830028     -8.056167      3.392034
  H      -7.435159     -6.642086      2.782655
  H      -6.649929     -7.085118      4.308563
  H      -5.412002     -6.503574      1.580013
  H      -5.220198     -7.987422      2.545908
  H      -2.964700     -3.921643      1.004503
  H      -4.651929     -4.456703      1.140884
  H      -2.175666     -5.662709      2.467212
  H      -3.186445     -6.435941      1.217123
  C      -4.315658     -1.576138      1.469986
  C      -3.759814     -2.136220      2.784750
  C      -2.311455     -1.620301      3.078526
  C      -1.256222     -2.150155      2.153468
  C      -0.594862     -3.353221      2.446841
  C       0.339005     -3.894250      1.566723
  C       0.646224     -3.243193      0.363907
  C       1.650612     -3.816549     -0.577311
  Cl      3.344110     -3.211234     -0.214800
  C       0.002048     -2.032640      0.072375
  C      -0.932963     -1.495080      0.954738
  C      -8.684505     -4.760246      4.688405
  C      -7.570428     -4.218426      3.783947
  C      -8.102308     -3.901781      2.349058
  C      -9.055418     -2.742485      2.322838
  C     -10.444949     -2.921751      2.257792
  C     -11.313101     -1.831262      2.286127
  C     -10.816315     -0.524444      2.379412
  C     -11.743657      0.642301      2.414873
  Cl    -12.185592      1.103870      4.135798
  C      -9.427861     -0.337115      2.440622
  C      -8.564281     -1.428698      2.412761
  C      -0.591520     -4.689047      6.379342
  C      -2.114637     -4.752097      6.555271
  C      -2.502895     -5.391363      7.933380
  C      -2.132571     -6.833309      8.139964
  C      -0.850551     -7.203896      8.578472
  C      -0.500752     -8.543977      8.729312
  C      -1.427957     -9.559886      8.458416
  C      -1.050060    -10.994258      8.601583
  Cl     -0.390859    -11.677351      7.028641
  C      -2.718154     -9.196497      8.048531
  C      -3.064424     -7.856373      7.896180
  H      -5.346742     -1.925916      1.314648
  H      -4.325423     -0.476500      1.496420
  H      -3.719405     -1.883788      0.600248
  H      -4.372529     -1.687707      3.586919
  H      -2.323931     -0.518092      3.046623
  H      -2.070943     -1.925000      4.109605
  H      -0.840489     -3.875478      3.373360
  H       0.841266     -4.832879      1.813973
  H       1.461015     -3.525224     -1.616045
  H       1.716619     -4.907266     -0.500973
  H       0.241777     -1.506816     -0.854943
  H      -1.424108     -0.550348      0.710759
  H      -9.524614     -4.052645      4.746918
  H      -9.076993     -5.713802      4.303287
  H      -8.304902     -4.934395      5.704130
  H      -7.250372     -3.244055      4.196440
  H      -7.221031     -3.677229      1.728860
  H      -8.583206     -4.802240      1.935531
  H     -10.849276     -3.933609      2.178896
  H     -12.392534     -1.992240      2.233819
  H     -11.294871      1.545020      1.986523
  H     -12.698909      0.429555      1.923210
  H      -9.025872      0.676813      2.506849
  H      -7.484013     -1.265351      2.448514
  H      -0.129485     -4.162936      7.227839
  H      -0.332409     -4.147140      5.459212
  H      -0.141468     -5.689842      6.323407
  H      -2.462695     -3.707468      6.645174
  H      -3.588780     -5.276752      8.054458
  H      -2.019373     -4.777657      8.711965
  H      -0.117085     -6.428237      8.809503
  H       0.504599     -8.810073      9.064721
  H      -1.907629    -11.629528      8.847695
  H      -0.249051    -11.145013      9.333190
  H      -3.457182     -9.975210      7.844689
  H      -4.069355     -7.592105      7.564456
  N      -4.877692     -2.768798      5.810272
  H      -4.106716     -2.094011      5.805532
  H      -5.043246     -3.019963      6.789856
  H      -5.709255     -2.250939      5.507832
  N      -5.422007     -5.654153      6.058425
  N      -5.967826     -6.129006      6.937297
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246670313147
  N      -3.873604     -3.581561      2.919576
  C      -3.693921     -4.365126      1.702452
  C      -3.196770     -5.748817      2.082725
  N      -4.052321     -6.308980      3.173043
  C      -5.311298     -6.890967      2.602167
  C      -6.539688     -6.451828      3.401100
  N      -6.383870     -5.049052      3.730230
  Mo     -4.524248     -4.636047      4.515532
  N      -2.801629     -5.307070      5.397367
  C      -2.241717     -6.537237      4.844218
  C      -3.296737     -7.270838      4.019720
  H      -1.883110     -7.235093      5.619727
  H      -1.357013     -6.321711      4.206199
  H      -4.027830     -7.744416      4.689087
  H      -2.829844     -8.056376      3.395445
  H      -7.433705     -6.644019      2.778207
  H      -6.651277     -7.087503      4.305312
  H      -5.409910     -6.504165      1.578974
  H      -5.217771     -7.988303      2.544069
  H      -2.961602     -3.923008      1.005369
  H      -4.649133     -4.458273      1.138549
  H      -2.174532     -5.662044      2.470123
  H      -3.182569     -6.437096      1.218849
  C      -4.315416     -1.577892      1.466966
  C      -3.762057     -2.137013      2.783193
  C      -2.314318     -1.621073      3.079118
  C      -1.258027     -2.150949      2.155243
  C      -0.598634     -3.355217      2.448261
  C       0.336151     -3.896485      1.569210
  C       0.646446     -3.244345      0.367774
  C       1.652126     -3.817447     -0.572171
  Cl      3.345488     -3.214350     -0.205385
  C       0.004006     -2.032846      0.076493
  C      -0.932083     -1.495190      0.957670
  C      -8.686424     -4.766174      4.684902
  C      -7.572461     -4.221941      3.782031
  C      -8.103696     -3.903688      2.346949
  C      -9.055826     -2.743513      2.322288
  C     -10.445633     -2.920807      2.258789
  C     -11.312148     -1.829036      2.288982
  C     -10.813512     -0.522974      2.382710
  C     -11.739406      0.644856      2.420067
  Cl    -12.179479      1.105261      4.141770
  C      -9.424699     -0.337574      2.442462
  C      -8.562809     -1.430392      2.412706
  C      -0.591879     -4.683900      6.376163
  C      -2.114589     -4.748862      6.554317
  C      -2.501125     -5.388027      7.933470
  C      -2.130820     -6.830213      8.139375
  C      -0.846607     -7.202142      8.570310
  C      -0.497964     -8.542655      8.719933
  C      -1.428419     -9.557396      8.456173
  C      -1.051347    -10.992120      8.598078
  Cl     -0.403096    -11.677449      7.021557
  C      -2.721097     -9.192755      8.055178
  C      -3.066138     -7.852357      7.903652
  H      -5.346308     -1.927412      1.309953
  H      -4.324684     -0.478239      1.492589
  H      -3.717667     -1.886724      0.598712
  H      -4.376456     -1.688584      3.584080
  H      -2.326825     -0.518836      3.047643
  H      -2.074854     -1.926213      4.110326
  H      -0.846509     -3.878713      3.373531
  H       0.836278     -4.836199      1.816605
  H       1.464939     -3.524458     -1.610872
  H       1.716985     -4.908324     -0.497164
  H       0.245826     -1.506124     -0.849777
  H      -1.421936     -0.549909      0.713263
  H      -9.528131     -4.060490      4.743458
  H      -9.076644     -5.720299      4.298913
  H      -8.307397     -4.940157      5.700920
  H      -7.254297     -3.247433      4.195714
  H      -7.221907     -3.678535      1.727750
  H      -8.584729     -4.803274      1.931754
  H     -10.851535     -3.931996      2.179431
  H     -12.391894     -1.988247      2.237776
  H     -11.289864      1.547439      1.992222
  H     -12.695278      0.433678      1.928935
  H      -9.021111      0.675688      2.509004
  H      -7.482295     -1.268669      2.447330
  H      -0.129571     -4.155294      7.222954
  H      -0.334945     -4.143499      5.454527
  H      -0.140258     -5.684041      6.321462
  H      -2.463386     -3.704403      6.644397
  H      -3.586819     -5.273206      8.055599
  H      -2.016787     -4.774290      8.711570
  H      -0.110592     -6.427547      8.796598
  H       0.509093     -8.810077      9.049147
  H      -1.908001    -11.626253      8.850247
  H      -0.245875    -11.143231      9.324698
  H      -3.462722     -9.970677      7.857925
  H      -4.071977     -7.583825      7.578356
  N      -4.878958     -2.768830      5.809879
  H      -4.112648     -2.088918      5.796230
  H      -5.033486     -3.019614      6.791210
  H      -5.717073     -2.257900      5.513931
  N      -5.423207     -5.657878      6.055508
  N      -5.970260     -6.136680      6.933151
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246678645228
  N      -3.873536     -3.581196      2.919735
  C      -3.693896     -4.365047      1.702826
  C      -3.197202     -5.748820      2.083440
  N      -4.052570     -6.308205      3.174252
  C      -5.311649     -6.890367      2.603814
  C      -6.539915     -6.451408      3.402901
  N      -6.384374     -5.048402      3.731475
  Mo     -4.524838     -4.634421      4.515989
  N      -2.802359     -5.304744      5.398817
  C      -2.241977     -6.534598      4.845383
  C      -3.296930     -7.269231      4.021842
  H      -1.881895     -7.231869      5.620709
  H      -1.358039     -6.318441      4.206474
  H      -4.027987     -7.742121      4.691717
  H      -2.829969     -8.055381      3.398358
  H      -7.434019     -6.644043      2.780270
  H      -6.651174     -7.086654      4.307462
  H      -5.410480     -6.503326      1.580731
  H      -5.218128     -7.987710      2.545511
  H      -2.961302     -3.923212      1.005912
  H      -4.649157     -4.457977      1.138962
  H      -2.174751     -5.662071      2.470269
  H      -3.183517     -6.437578      1.219953
  C      -4.314102     -1.577704      1.466595
  C      -3.761095     -2.136675      2.783078
  C      -2.313123     -1.621431      3.079320
  C      -1.256598     -2.152619      2.156491
  C      -0.596753     -3.356100      2.451677
  C       0.338068     -3.898691      1.573466
  C       0.648081     -3.248667      0.370831
  C       1.653856     -3.823185     -0.568150
  Cl      3.347009     -3.218932     -0.202316
  C       0.005317     -2.037823      0.077454
  C      -0.930830     -1.498861      0.957756
  C      -8.687223     -4.765963      4.685692
  C      -7.573138     -4.221509      3.783279
  C      -8.103636     -3.903066      2.347859
  C      -9.056369     -2.743434      2.322441
  C     -10.446198     -2.921753      2.261441
  C     -11.313372     -1.830514      2.291101
  C     -10.815456     -0.523942      2.381819
  C     -11.742070      0.643326      2.418709
  Cl    -12.180491      1.105652      4.140326
  C      -9.426674     -0.337526      2.438983
  C      -8.564111     -1.429832      2.409716
  C      -0.593590     -4.679479      6.377853
  C      -2.116080     -4.746827      6.556300
  C      -2.501831     -5.388177      7.934948
  C      -2.131301     -6.830519      8.138252
  C      -0.846374     -7.202471      8.567104
  C      -0.496624     -8.543049      8.713944
  C      -1.426739     -9.557781      8.449465
  C      -1.048667    -10.992565      8.588238
  Cl     -0.402342    -11.674733      7.009567
  C      -2.720113     -9.193128      8.050584
  C      -3.066333     -7.852826      7.901632
  H      -5.345108     -1.926811      1.309443
  H      -4.322889     -0.478022      1.491946
  H      -3.716390     -1.886966      0.598470
  H      -4.375441     -1.687836      3.583678
  H      -2.324941     -0.519194      3.046858
  H      -2.074448     -1.925790      4.110923
  H      -0.844452     -3.878111      3.377860
  H       0.838281     -4.837924      1.822515
  H       1.466616     -3.532027     -1.607355
  H       1.718974     -4.913913     -0.491217
  H       0.246986     -1.512623     -0.849720
  H      -1.420823     -0.554085      0.711696
  H      -9.529007     -4.060381      4.744070
  H      -9.077162     -5.720140      4.299509
  H      -8.308529     -4.939962      5.701820
  H      -7.255291     -3.246977      4.197245
  H      -7.221526     -3.677617      1.729300
  H      -8.584151     -4.802837      1.932388
  H     -10.851635     -3.933305      2.184336
  H     -12.393091     -1.990470      2.241730
  H     -11.293624      1.545660      1.989198
  H     -12.698365      0.430860      1.928941
  H      -9.023606      0.676098      2.503127
  H      -7.483641     -1.267397      2.442233
  H      -0.131798     -4.151015      7.225014
  H      -0.337835     -4.137844      5.456613
  H      -0.140698     -5.679005      6.322031
  H      -2.466117     -3.702888      6.648002
  H      -3.587426     -5.273557      8.057719
  H      -2.017195     -4.775560      8.713734
  H      -0.110656     -6.427833      8.794191
  H       0.511033     -8.810495      9.041323
  H      -1.904618    -11.627622      8.840496
  H      -0.242030    -11.144528      9.313383
  H      -3.461520     -9.971283      7.853329
  H      -4.072978     -7.584574      7.578281
  N      -4.879760     -2.766407      5.809066
  H      -4.109994     -2.090404      5.798850
  H      -5.039974     -3.016685      6.789638
  H      -5.714009     -2.251647      5.508950
  N      -5.423611     -5.654674      6.057947
  N      -5.972339     -6.130968      6.935931
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246700532180
  N      -3.868708     -3.578976      2.923655
  C      -3.690121     -4.364825      1.708006
  C      -3.195378     -5.748663      2.090800
  N      -4.050391     -6.304372      3.183560
  C      -5.309595     -6.887777      2.614717
  C      -6.537888     -6.447387      3.412566
  N      -6.382834     -5.043192      3.737142
  Mo     -4.524065     -4.626468      4.521253
  N      -2.803493     -5.294431      5.409645
  C      -2.240435     -6.522888      4.855496
  C      -3.294540     -7.261810      4.035145
  H      -1.875019     -7.217783      5.630309
  H      -1.359174     -6.304037      4.213683
  H      -4.025611     -7.732210      4.706717
  H      -2.826795     -8.050188      3.415015
  H      -7.431889     -6.642049      2.790398
  H      -6.649084     -7.079715      4.319180
  H      -5.408170     -6.502125      1.591089
  H      -5.216444     -7.985283      2.558247
  H      -2.956737     -3.924789      1.010934
  H      -4.645838     -4.457096      1.144807
  H      -2.172241     -5.661946      2.475766
  H      -3.183445     -6.439705      1.229161
  C      -4.305804     -1.577343      1.467506
  C      -3.752463     -2.134793      2.784565
  C      -2.303049     -1.622196      3.079056
  C      -1.247430     -2.158560      2.158273
  C      -0.585712     -3.359209      2.460403
  C       0.347738     -3.906898      1.583849
  C       0.654701     -3.264949      0.376188
  C       1.658991     -3.845161     -0.560921
  Cl      3.352028     -3.235920     -0.202919
  C       0.010454     -2.056464      0.076010
  C      -0.924268     -1.512404      0.954622
  C      -8.686480     -4.761461      4.690047
  C      -7.572257     -4.217026      3.788293
  C      -8.100607     -3.899949      2.351481
  C      -9.058378     -2.744693      2.322390
  C     -10.447804     -2.930472      2.271126
  C     -11.320308     -1.843538      2.298136
  C     -10.828524     -0.533755      2.376485
  C     -11.760804      0.629040      2.410916
  Cl    -12.194755      1.098130      4.131879
  C      -9.440429     -0.339914      2.423619
  C      -8.572438     -1.428046      2.396912
  C      -0.598807     -4.660615      6.390474
  C      -2.120687     -4.737208      6.569383
  C      -2.503327     -5.386636      7.945991
  C      -2.134945     -6.830663      8.137317
  C      -0.847105     -7.207478      8.553069
  C      -0.496791     -8.549714      8.684165
  C      -1.429498     -9.560982      8.416675
  C      -1.051397    -10.997421      8.537333
  Cl     -0.420938    -11.664104      6.945691
  C      -2.725867     -9.191380      8.031841
  C      -3.072812     -7.849919      7.898208
  H      -5.337495     -1.924922      1.311589
  H      -4.312572     -0.477550      1.490846
  H      -3.709480     -1.889145      0.599306
  H      -4.365131     -1.683442      3.584755
  H      -2.312240     -0.520010      3.042644
  H      -2.065433     -1.923361      4.111790
  H      -0.831070     -3.875336      3.390523
  H       0.848842     -4.844209      1.838317
  H       1.469217     -3.561747     -1.601802
  H       1.725494     -4.935218     -0.476089
  H       0.250005     -1.537201     -0.855045
  H      -1.415076     -0.569444      0.703316
  H      -9.528178     -4.055825      4.748019
  H      -9.076143     -5.715778      4.303829
  H      -8.308374     -4.935303      5.706381
  H      -7.255607     -3.241797      4.201839
  H      -7.217689     -3.671708      1.735342
  H      -8.576970     -4.801811      1.935511
  H     -10.848780     -3.944469      2.203369
  H     -12.399483     -2.009159      2.256092
  H     -11.318617      1.531363      1.974970
  H     -12.717993      0.409223      1.926107
  H      -9.042049      0.676134      2.477919
  H      -7.492619     -1.260076      2.421482
  H      -0.139248     -4.133230      7.239523
  H      -0.347282     -4.113642      5.471229
  H      -0.140826     -5.657567      6.329779
  H      -2.475979     -3.695517      6.666622
  H      -3.588330     -5.270667      8.072170
  H      -2.015496     -4.779802      8.727259
  H      -0.109275     -6.435532      8.782380
  H       0.513352     -8.821111      9.000481
  H      -1.905492    -11.634311      8.791305
  H      -0.237857    -11.157316      9.252978
  H      -3.469408     -9.967556      7.834535
  H      -4.082631     -7.577974      7.587255
  N      -4.880282     -2.754590      5.808005
  H      -4.101522     -2.089054      5.807690
  H      -5.057905     -3.002012      6.786372
  H      -5.703417     -2.230519      5.493939
  N      -5.425463     -5.639047      6.069313
  N      -5.981186     -6.104728      6.948557
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246711105688
  N      -3.865045     -3.576858      2.928971
  C      -3.687558     -4.363693      1.713787
  C      -3.193498     -5.747481      2.097419
  N      -4.048040     -6.301505      3.191345
  C      -5.307218     -6.886135      2.623594
  C      -6.535638     -6.444523      3.420432
  N      -6.380863     -5.039621      3.742262
  Mo     -4.522782     -4.621620      4.527080
  N      -2.803363     -5.288359      5.418232
  C      -2.238064     -6.515506      4.863323
  C      -3.291400     -7.256984      4.044521
  H      -1.869506     -7.209212      5.637572
  H      -1.358383     -6.294614      4.220004
  H      -4.022137     -7.726745      4.716919
  H      -2.822907     -8.045953      3.425718
  H      -7.429542     -6.640562      2.798536
  H      -6.646825     -7.074931      4.328375
  H      -5.405605     -6.502182      1.599326
  H      -5.214084     -7.983745      2.569161
  H      -2.954301     -3.924435      1.016141
  H      -4.643726     -4.455812      1.151350
  H      -2.169912     -5.660936      2.481224
  H      -3.182697     -6.439540      1.236597
  C      -4.301769     -1.575918      1.472045
  C      -3.746582     -2.132919      2.788521
  C      -2.295952     -1.622057      3.080116
  C      -1.242213     -2.161554      2.159040
  C      -0.580051     -3.361281      2.463690
  C       0.351267     -3.912047      1.586785
  C       0.655572     -3.274249      0.376293
  C       1.657341     -3.858105     -0.561282
  Cl      3.351284     -3.247326     -0.210214
  C       0.011111     -2.066442      0.073644
  C      -0.921401     -1.519261      0.952632
  C      -8.685231     -4.756782      4.693522
  C      -7.570465     -4.213474      3.791791
  C      -8.097330     -3.898931      2.353853
  C      -9.058332     -2.746545      2.321126
  C     -10.447355     -2.937165      2.273885
  C     -11.323419     -1.853110      2.297753
  C     -10.835785     -0.541302      2.368730
  C     -11.771738      0.618617      2.399938
  Cl    -12.205316      1.092555      4.119699
  C      -9.448278     -0.342643      2.411558
  C      -8.576639     -1.428004      2.388038
  C      -0.600894     -4.649443      6.399804
  C      -2.122538     -4.731593      6.579383
  C      -2.502579     -5.385519      7.954803
  C      -2.136240     -6.830880      8.138663
  C      -0.846569     -7.212281      8.544419
  C      -0.497294     -8.555899      8.664106
  C      -1.432994     -9.563960      8.394716
  C      -1.056247    -11.001798      8.501919
  Cl     -0.438895    -11.657465      6.900568
  C      -2.731298     -9.189699      8.020954
  C      -3.077245     -7.846912      7.898927
  H      -5.334090     -1.922628      1.318284
  H      -4.307420     -0.476085      1.494407
  H      -3.707432     -1.888973      0.602924
  H      -4.357066     -1.680008      3.589417
  H      -2.303480     -0.519923      3.041641
  H      -2.057689     -1.921591      4.113166
  H      -0.823354     -3.874180      3.396115
  H       0.852775     -4.848619      1.843173
  H       1.464775     -3.578805     -1.602763
  H       1.724025     -4.947821     -0.472316
  H       0.248781     -1.550349     -0.859647
  H      -1.412294     -0.576816      0.699587
  H      -9.526463     -4.050543      4.750455
  H      -9.075275     -5.711198      4.307929
  H      -8.307758     -4.930003      5.710164
  H      -7.254237     -3.237561      4.204126
  H      -7.213852     -3.669429      1.739039
  H      -8.570754     -4.802660      1.938493
  H     -10.845165     -3.952757      2.211756
  H     -12.402123     -2.022521      2.258950
  H     -11.332907      1.520757      1.960258
  H     -12.728796      0.394051      1.917021
  H      -9.053166      0.674983      2.459908
  H      -7.497311     -1.256355      2.409121
  H      -0.142212     -4.123755      7.250379
  H      -0.352145     -4.098238      5.482302
  H      -0.139846     -5.644692      6.334847
  H      -2.481295     -3.691409      6.679416
  H      -3.587149     -5.268274      8.083748
  H      -2.011911     -4.782380      8.737122
  H      -0.106226     -6.442935      8.774307
  H       0.514377     -8.830908      8.972282
  H      -1.909413    -11.639263      8.757563
  H      -0.237511    -11.168203      9.210109
  H      -3.477201     -9.963550      7.823300
  H      -4.089158     -7.571515      7.597917
  N      -4.880463     -2.747961      5.810530
  H      -4.097949     -2.086914      5.815784
  H      -5.067263     -2.993786      6.787631
  H      -5.698124     -2.219821      5.489152
  N      -5.426842     -5.629339      6.077991
  N      -5.985583     -6.088061      6.958854
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246728004482
  N      -3.858901     -3.573212      2.938969
  C      -3.683278     -4.361597      1.724387
  C      -3.189762     -5.745127      2.109176
  N      -4.043513     -6.296910      3.204841
  C      -5.302572     -6.883672      2.638852
  C      -6.531162     -6.439858      3.434134
  N      -6.376730     -5.033997      3.751705
  Mo     -4.519762     -4.614302      4.537923
  N      -2.801716     -5.279457      5.432025
  C      -2.233236     -6.504967      4.876591
  C      -3.285420     -7.249871      4.059690
  H      -1.861052     -7.197086      5.650327
  H      -1.355416     -6.281697      4.231566
  H      -4.015462     -7.719226      4.733169
  H      -2.815830     -8.039224      3.442249
  H      -7.424996     -6.638045      2.812796
  H      -6.642189     -7.067370      4.344073
  H      -5.400822     -6.503058      1.613342
  H      -5.209255     -7.981434      2.588266
  H      -2.950784     -3.923296      1.025366
  H      -4.640185     -4.453901      1.163278
  H      -2.165525     -5.659044      2.491324
  H      -3.180716     -6.438460      1.249374
  C      -4.296102     -1.573572      1.480767
  C      -3.737508     -2.129731      2.796124
  C      -2.285019     -1.621136      3.082212
  C      -1.234853     -2.165125      2.159721
  C      -0.572870     -3.364319      2.466689
  C       0.354579     -3.919477      1.588461
  C       0.654855     -3.286887      0.374266
  C       1.651922     -3.876104     -0.565000
  Cl      3.347889     -3.264502     -0.225273
  C       0.010825     -2.079374      0.069310
  C      -0.917658     -1.527695      0.949702
  C      -8.682387     -4.748005      4.699290
  C      -7.566327     -4.207411      3.797299
  C      -8.091068     -3.898347      2.357507
  C      -9.057264     -2.750581      2.318464
  C     -10.445440     -2.948840      2.273846
  C     -11.327297     -1.869498      2.292036
  C     -10.846510     -0.554668      2.354308
  C     -11.788354      0.600602      2.379608
  Cl    -12.225106      1.080443      4.096972
  C      -9.460097     -0.348395      2.394131
  C      -8.582531     -1.429207      2.376426
  C      -0.601937     -4.633714      6.414198
  C      -2.123377     -4.723295      6.595108
  C      -2.499234     -5.382850      7.968940
  C      -2.137129     -6.830587      8.141900
  C      -0.844554     -7.220896      8.529554
  C      -0.499055     -8.566961      8.630874
  C      -1.441483     -9.568751      8.360232
  C      -1.068795    -11.009059      8.445279
  Cl     -0.476468    -11.647602      6.827576
  C      -2.742850     -9.185552      8.006852
  C      -3.085066     -7.840099      7.904017
  H      -5.329252     -1.919529      1.330760
  H      -4.300660     -0.473704      1.501539
  H      -3.704894     -1.888298      0.610090
  H      -4.344134     -1.674234      3.598466
  H      -2.290384     -0.519114      3.040811
  H      -2.044810     -1.918272      4.115514
  H      -0.813120     -3.872939      3.402194
  H       0.856410     -4.855430      1.846468
  H       1.454587     -3.602193     -1.607024
  H       1.718290     -4.965385     -0.470667
  H       0.245655     -1.567428     -0.866970
  H      -1.408311     -0.585505      0.695262
  H      -9.522760     -4.040557      4.753528
  H      -9.073173     -5.702781      4.315387
  H      -8.306284     -4.919408      5.716707
  H      -7.250488     -3.230280      4.207005
  H      -7.206893     -3.667122      1.744329
  H      -8.559568     -4.805451      1.943890
  H     -10.837866     -3.966898      2.218482
  H     -12.405103     -2.045026      2.255644
  H     -11.353852      1.502848      1.935886
  H     -12.744132      0.369098      1.897412
  H      -9.070455      0.671651      2.435434
  H      -7.504111     -1.251591      2.395039
  H      -0.143769     -4.112172      7.267601
  H      -0.357181     -4.075042      5.500085
  H      -0.136898     -5.626483      6.341276
  H      -2.487024     -3.685229      6.698193
  H      -3.582991     -5.262936      8.102774
  H      -2.003230     -4.785336      8.752176
  H      -0.098585     -6.456664      8.758213
  H       0.514965     -8.848895      8.924668
  H      -1.920744    -11.646385      8.705243
  H      -0.240792    -11.186825      9.139792
  H      -3.494006     -9.954426      7.809623
  H      -4.100340     -7.557944      7.621447
  N      -4.880189     -2.738372      5.816723
  H      -4.093489     -2.082426      5.829725
  H      -5.079296     -2.981687      6.792098
  H      -5.690740     -2.205174      5.485801
  N      -5.428693     -5.613712      6.092846
  N      -5.990487     -6.061123      6.977464
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246739379842
  N      -3.856513     -3.570988      2.946268
  C      -3.682042     -4.360071      1.731795
  C      -3.188138     -5.743322      2.116803
  N      -4.041084     -6.294503      3.213477
  C      -5.300080     -6.882697      2.648763
  C      -6.528531     -6.437836      3.443778
  N      -6.374336     -5.031594      3.759179
  Mo     -4.517875     -4.610977      4.545720
  N      -2.799922     -5.275543      5.439887
  C      -2.230023     -6.500400      4.884399
  C      -3.281746     -7.246637      4.068201
  H      -1.856780     -7.192035      5.657950
  H      -1.352823     -6.276322      4.238871
  H      -4.011011     -7.716451      4.742232
  H      -2.811748     -8.035620      3.450642
  H      -7.422578     -6.637299      2.823158
  H      -6.638859     -7.064029      4.354702
  H      -5.398887     -6.504197      1.622523
  H      -5.206275     -7.980504      2.600412
  H      -2.950574     -3.921921      1.031596
  H      -4.639412     -4.452870      1.171584
  H      -2.163507     -5.657628      2.497959
  H      -3.180218     -6.436922      1.257203
  C      -4.295025     -1.571861      1.487780
  C      -3.734025     -2.127773      2.802199
  C      -2.280520     -1.620101      3.084568
  C      -1.232779     -2.166130      2.160504
  C      -0.571466     -3.365697      2.467513
  C       0.353479     -3.922886      1.587955
  C       0.651638     -3.292077      0.372289
  C       1.645627     -3.883823     -0.568642
  Cl      3.343123     -3.272918     -0.235379
  C       0.008379     -2.084167      0.067296
  C      -0.917511     -1.530383      0.949081
  C      -8.681195     -4.742208      4.702738
  C      -7.563600     -4.204247      3.800720
  C      -8.086575     -3.899627      2.359518
  C      -9.055062     -2.753947      2.315816
  C     -10.442698     -2.955589      2.268653
  C     -11.327224     -1.878408      2.282415
  C     -10.849653     -0.562307      2.342518
  C     -11.794124      0.590903      2.363143
  Cl    -12.236432      1.073061      4.078448
  C      -9.463845     -0.352651      2.384722
  C      -8.583551     -1.431369      2.371534
  C      -0.600781     -4.626362      6.420908
  C      -2.122085     -4.719481      6.603529
  C      -2.494949     -5.380958      7.977001
  C      -2.135608     -6.830126      8.144611
  C      -0.840885     -7.226437      8.518938
  C      -0.498846     -8.574013      8.609596
  C      -1.446667     -9.571578      8.340958
  C      -1.077163    -11.013386      8.412557
  Cl     -0.503764    -11.642379      6.784280
  C      -2.750259     -9.182527      8.002859
  C      -3.089100     -7.835203      7.911607
  H      -5.328539     -1.917829      1.340171
  H      -4.299469     -0.472001      1.507934
  H      -3.705638     -1.887089      0.616047
  H      -4.338151     -1.670956      3.605753
  H      -2.285098     -0.518146      3.041935
  H      -2.038413     -1.916119      4.117765
  H      -0.810190     -3.872622      3.404299
  H       0.855236     -4.858938      1.845738
  H       1.445398     -3.611970     -1.610660
  H       1.711448     -4.972963     -0.472318
  H       0.241751     -1.573785     -0.870198
  H      -1.407820     -0.587954      0.694881
  H      -9.521026     -4.033896      4.754077
  H      -9.072333     -5.697448      4.320413
  H      -8.306621     -4.911624      5.721037
  H      -7.247745     -3.226303      4.208322
  H      -7.201812     -3.668220      1.747168
  H      -8.552333     -4.808830      1.947491
  H     -10.832400     -3.974780      2.215084
  H     -12.404506     -2.056772      2.244361
  H     -11.360386      1.493224      1.918830
  H     -12.748184      0.356545      1.878933
  H      -9.076848      0.668473      2.424256
  H      -7.505620     -1.250925      2.391952
  H      -0.141954     -4.108209      7.276025
  H      -0.358524     -4.062793      5.509098
  H      -0.133948     -5.617798      6.342294
  H      -2.488125     -3.682400      6.707331
  H      -3.578085     -5.259372      8.114549
  H      -1.995130     -4.786167      8.759886
  H      -0.090397     -6.465663      8.744207
  H       0.516823     -8.860565      8.893001
  H      -1.928080    -11.650150      8.677202
  H      -0.242363    -11.198072      9.097055
  H      -3.505654     -9.947762      7.807806
  H      -4.106813     -7.548619      7.642966
  N      -4.880376     -2.734402      5.822597
  H      -4.091596     -2.081011      5.840472
  H      -5.086348     -2.976481      6.796930
  H      -5.686867     -2.197822      5.487121
  N      -5.429267     -5.604754      6.103146
  N      -5.991242     -6.044392      6.991460
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246750534980
  N      -3.857500     -3.570390      2.950674
  C      -3.683224     -4.359838      1.736242
  C      -3.188329     -5.742719      2.121262
  N      -4.040647     -6.294255      3.218358
  C      -5.299577     -6.883296      2.654438
  C      -6.527616     -6.438448      3.450299
  N      -6.373747     -5.032192      3.765042
  Mo     -4.517315     -4.610837      4.550591
  N      -2.798517     -5.275273      5.443093
  C      -2.228805     -6.500630      4.888525
  C      -3.280593     -7.246656      4.072137
  H      -1.856844     -7.192414      5.662572
  H      -1.351017     -6.277411      4.243578
  H      -4.009280     -7.717145      4.746340
  H      -2.810756     -8.035086      3.453782
  H      -7.422153     -6.638693      2.830678
  H      -6.636602     -7.064443      4.361526
  H      -5.399503     -6.505673      1.627971
  H      -5.205032     -7.981063      2.606761
  H      -2.952664     -3.921429      1.035222
  H      -4.640679     -4.453464      1.176317
  H      -2.163581     -5.657146      2.502100
  H      -3.180845     -6.436091      1.261462
  C      -4.296967     -1.571521      1.491953
  C      -3.735135     -2.127316      2.806068
  C      -2.281361     -1.619515      3.086794
  C      -1.234703     -2.165490      2.161420
  C      -0.574201     -3.365918      2.466999
  C       0.349753     -3.923106      1.586438
  C       0.647567     -3.291417      0.371085
  C       1.640311     -3.883211     -0.571097
  Cl      3.338641     -3.273707     -0.239576
  C       0.005097     -2.082777      0.067521
  C      -0.919793     -1.528960      0.950349
  C      -8.681896     -4.739809      4.703892
  C      -7.562527     -4.204019      3.802447
  C      -8.083735     -3.902412      2.360167
  C      -9.052088     -2.756651      2.313444
  C     -10.439441     -2.958055      2.259119
  C     -11.323975     -1.880814      2.269837
  C     -10.846555     -0.564895      2.333973
  C     -11.790915      0.588459      2.351352
  Cl    -12.241026      1.069113      4.065030
  C      -9.460938     -0.355456      2.383427
  C      -8.580657     -1.434208      2.373284
  C      -0.598684     -4.624276      6.421384
  C      -2.119797     -4.718515      6.606090
  C      -2.490409     -5.379271      7.980208
  C      -2.132543     -6.829108      8.146453
  C      -0.835646     -7.228996      8.509632
  C      -0.496377     -8.577416      8.595520
  C      -1.448706     -9.572521      8.332963
  C      -1.081240    -11.015150      8.397841
  Cl     -0.523370    -11.640888      6.762915
  C      -2.754456     -9.180164      8.007733
  C      -3.090675     -7.831616      7.922088
  H      -5.330420     -1.917997      1.345069
  H      -4.301910     -0.471692      1.512019
  H      -3.707870     -1.886628      0.619986
  H      -4.338279     -1.670032      3.610193
  H      -2.286254     -0.517572      3.044291
  H      -2.037794     -1.915440      4.119693
  H      -0.812812     -3.873257      3.403578
  H       0.851173     -4.859714      1.842838
  H       1.439092     -3.610782     -1.612784
  H       1.705622     -4.972445     -0.475439
  H       0.238280     -1.571885     -0.869744
  H      -1.409794     -0.586041      0.697374
  H      -9.521687     -4.031202      4.752151
  H      -9.072656     -5.695678      4.322793
  H      -8.309140     -4.907163      5.723212
  H      -7.246577     -3.225646      4.208757
  H      -7.198356     -3.671940      1.748251
  H      -8.548621     -4.812461      1.949145
  H     -10.828711     -3.977251      2.202568
  H     -12.401050     -2.059181      2.226351
  H     -11.354902      1.491076      1.909856
  H     -12.742809      0.354868      1.862549
  H      -9.074163      0.665621      2.426233
  H      -7.502882     -1.253631      2.399452
  H      -0.138536     -4.108541      7.277260
  H      -0.358060     -4.057851      5.510912
  H      -0.131374     -5.615138      6.338991
  H      -2.486556     -3.681609      6.709028
  H      -3.573050     -5.256863      8.120755
  H      -1.987907     -4.784991      8.761805
  H      -0.081386     -6.470259      8.728978
  H       0.520884     -8.866693      8.870324
  H      -1.930880    -11.651123      8.668393
  H      -0.240806    -11.203051      9.074528
  H      -3.513493     -9.943010      7.817761
  H      -4.110709     -7.542613      7.665228
  N      -4.881530     -2.734400      5.826910
  H      -4.091224     -2.082866      5.848231
  H      -5.091619     -2.975964      6.800578
  H      -5.685176     -2.194523      5.489702
  N      -5.428887     -5.600322      6.110093
  N      -5.989251     -6.034291      7.002163
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246760189202
  N      -3.861755     -3.571637      2.951203
  C      -3.686607     -4.361226      1.736908
  C      -3.190405     -5.743685      2.121989
  N      -4.042369     -6.296252      3.218923
  C      -5.301207     -6.885553      2.655210
  C      -6.528667     -6.441895      3.452816
  N      -6.375369     -5.035825      3.768137
  Mo     -4.518586     -4.613665      4.551510
  N      -2.798419     -5.278083      5.441727
  C      -2.230021     -6.504693      4.888702
  C      -3.282205     -7.249507      4.071558
  H      -1.860799     -7.196956      5.663734
  H      -1.350830     -6.283397      4.245055
  H      -4.010654     -7.720545      4.745641
  H      -2.812883     -8.037502      3.452272
  H      -7.423895     -6.642598      2.834402
  H      -6.635750     -7.068551      4.363836
  H      -5.402531     -6.507271      1.629103
  H      -5.205792     -7.983205      2.606445
  H      -2.956479     -3.922371      1.035676
  H      -4.643747     -4.455843      1.176591
  H      -2.165839     -5.657709      2.503212
  H      -3.182468     -6.436635      1.261832
  C      -4.301127     -1.572789      1.492238
  C      -3.740255     -2.128577      2.806793
  C      -2.286919     -1.619901      3.088420
  C      -1.239693     -2.163893      2.162461
  C      -0.579632     -3.365177      2.465852
  C       0.345132     -3.920437      1.584961
  C       0.644235     -3.285821      0.371386
  C       1.637946     -3.875294     -0.571187
  Cl      3.336071     -3.267030     -0.236405
  C       0.002097     -2.076528      0.070006
  C      -0.923670     -1.524653      0.953169
  C      -8.684744     -4.741922      4.702582
  C      -7.563764     -4.207147      3.802385
  C      -8.083328     -3.906198      2.359515
  C      -9.049087     -2.758171      2.311935
  C     -10.436462     -2.955688      2.247827
  C     -11.318271     -1.876116      2.257456
  C     -10.837881     -0.561806      2.330411
  C     -11.779371      0.593922      2.346592
  Cl    -12.237437      1.070082      4.059376
  C      -9.452026     -0.356226      2.389926
  C      -8.574566     -1.437202      2.380783
  C      -0.597185     -4.625665      6.416032
  C      -2.117960     -4.719814      6.603071
  C      -2.486886     -5.378246      7.978620
  C      -2.128867     -6.827914      8.146864
  C      -0.829660     -7.228263      8.501635
  C      -0.491435     -8.576741      8.588738
  C      -1.446644     -9.571634      8.336059
  C      -1.079404    -11.014315      8.401552
  Cl     -0.532083    -11.643470      6.764395
  C      -2.754600     -9.179069      8.020448
  C      -3.089948     -7.830237      7.933968
  H      -5.334237     -1.919825      1.344326
  H      -4.306700     -0.472990      1.512634
  H      -3.710913     -1.887459      0.620886
  H      -4.344112     -1.671652      3.610642
  H      -2.292929     -0.517913      3.047286
  H      -2.042893     -1.916759      4.120950
  H      -0.819371     -3.874708      3.400963
  H       0.846202     -4.857734      1.839505
  H       1.437830     -3.600153     -1.612377
  H       1.703118     -4.964780     -0.478336
  H       0.236216     -1.563431     -0.865827
  H      -1.413581     -0.581255      0.701808
  H      -9.525051     -4.033727      4.748360
  H      -9.074365     -5.698433      4.321929
  H      -8.313729     -4.907747      5.722816
  H      -7.247858     -3.228794      4.208631
  H      -7.197307     -3.677649      1.747736
  H      -8.549536     -4.815551      1.948549
  H     -10.827777     -3.973716      2.184532
  H     -12.395490     -2.051540      2.206262
  H     -11.338647      1.496844      1.910402
  H     -12.729208      0.364432      1.851899
  H      -9.062956      0.663652      2.439879
  H      -7.496584     -1.259353      2.414978
  H      -0.135644     -4.110503      7.271515
  H      -0.357797     -4.058680      5.505614
  H      -0.129936     -5.616423      6.332294
  H      -2.484412     -3.682602      6.704490
  H      -3.569218     -5.256022      8.121252
  H      -1.983135     -4.782540      8.758387
  H      -0.073005     -6.469773      8.713286
  H       0.527505     -8.866330      8.856960
  H      -1.927493    -11.649492      8.678760
  H      -0.234841    -11.201234      9.073366
  H      -3.516130     -9.941360      7.838595
  H      -4.112266     -7.541328      7.685979
  N      -4.884236     -2.737694      5.827985
  H      -4.092327     -2.088108      5.851812
  H      -5.096739     -2.979412      6.801181
  H      -5.685597     -2.194341      5.490730
  N      -5.427825     -5.600612      6.112738
  N      -5.985682     -6.031143      7.008026
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246767365726
  N      -3.866841     -3.573955      2.948460
  C      -3.690045     -4.363771      1.734578
  C      -3.192816     -5.745842      2.120164
  N      -4.044969     -6.299392      3.216463
  C      -5.303636     -6.888469      2.652233
  C      -6.530694     -6.446519      3.451449
  N      -6.378127     -5.040595      3.767792
  Mo     -4.520960     -4.617624      4.549023
  N      -2.799797     -5.281847      5.438015
  C      -2.232931     -6.509885      4.886776
  C      -3.285425     -7.253395      4.068709
  H      -1.866588     -7.202455      5.663044
  H      -1.352131     -6.290705      4.244605
  H      -4.014207     -7.724404      4.742449
  H      -2.816536     -8.041427      3.449130
  H      -7.426478     -6.647495      2.833981
  H      -6.636088     -7.074010      4.362111
  H      -5.405819     -6.508490      1.626827
  H      -5.207578     -7.985988      2.601414
  H      -2.959629     -3.924678      1.033767
  H      -4.646589     -4.459274      1.173371
  H      -2.168702     -5.658924      2.502389
  H      -3.183552     -6.438632      1.259869
  C      -4.305141     -1.575383      1.488812
  C      -3.746347     -2.130846      2.804418
  C      -2.293884     -1.620969      3.088609
  C      -1.244906     -2.162293      2.163040
  C      -0.584521     -3.363841      2.464804
  C       0.342239     -3.916440      1.584356
  C       0.643217     -3.278743      0.372834
  C       1.639364     -3.864990     -0.569154
  Cl      3.336394     -3.256909     -0.228512
  C       0.000613     -2.069343      0.073056
  C      -0.927240     -1.520174      0.955753
  C      -8.688305     -4.747286      4.699739
  C      -7.566474     -4.212024      3.800986
  C      -8.085056     -3.909419      2.358141
  C      -9.047191     -2.758213      2.311800
  C     -10.434791     -2.950316      2.239287
  C     -11.312687     -1.867461      2.249834
  C     -10.827969     -0.555362      2.332335
  C     -11.765452      0.603620      2.349447
  Cl    -12.228688      1.074510      4.062255
  C      -9.441664     -0.355178      2.400573
  C      -8.568240     -1.439300      2.390396
  C      -0.597581     -4.627572      6.408785
  C      -2.117961     -4.721788      6.597606
  C      -2.485768     -5.378180      7.974542
  C      -2.126410     -6.827134      8.145958
  C      -0.825078     -7.225460      8.495554
  C      -0.485934     -8.573368      8.587379
  C      -1.442085     -9.569772      8.345206
  C      -1.073551    -11.011905      8.416093
  Cl     -0.530769    -11.648183      6.780224
  C      -2.752004     -9.179306      8.035251
  C      -3.088406     -7.831065      7.943814
  H      -5.337835     -1.922756      1.338920
  H      -4.311110     -0.475588      1.509380
  H      -3.713133     -1.889846      0.618618
  H      -4.352060     -1.674598      3.607236
  H      -2.301226     -0.518918      3.049060
  H      -2.050516     -1.919024      4.120941
  H      -0.825721     -3.875917      3.398170
  H       0.843302     -4.854068      1.837694
  H       1.441538     -3.586792     -1.609966
  H       1.704948     -4.954714     -0.479426
  H       0.235990     -1.553781     -0.861113
  H      -1.417449     -0.576657      0.705406
  H      -9.529418     -4.039962      4.744505
  H      -9.076518     -5.704202      4.318626
  H      -8.318323     -4.912698      5.720444
  H      -7.250877     -3.234019      4.208280
  H      -7.198596     -3.682944      1.746212
  H      -8.554019     -4.817006      1.946413
  H     -10.829417     -3.966598      2.168625
  H     -12.390252     -2.038617      2.191871
  H     -11.319840      1.506741      1.918648
  H     -12.714042      0.379370      1.849991
  H      -9.049143      0.662965      2.458265
  H      -7.489854     -1.265549      2.431556
  H      -0.135380     -4.111183      7.263182
  H      -0.359216     -4.061648      5.497486
  H      -0.130143     -5.618306      6.325781
  H      -2.484093     -3.684301      6.698049
  H      -3.568012     -5.256803      8.118096
  H      -1.982115     -4.780390      8.752836
  H      -0.067637     -6.465843      8.700073
  H       0.534588     -8.861353      8.851325
  H      -1.920221    -11.646520      8.698893
  H      -0.226786    -11.195122      9.086165
  H      -3.514542     -9.942643      7.862269
  H      -4.112673     -7.544122      7.701080
  N      -4.887954     -2.741796      5.825351
  H      -4.094470     -2.094173      5.851066
  H      -5.102156     -2.984037      6.798106
  H      -5.687449     -2.195608      5.488171
  N      -5.426684     -5.603869      6.111300
  N      -5.982425     -6.033622      7.008328
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246771978551
  N      -3.869548     -3.575451      2.945359
  C      -3.691402     -4.365543      1.731918
  C      -3.193867     -5.747434      2.118143
  N      -4.046569     -6.301466      3.213715
  C      -5.305024     -6.890167      2.648598
  C      -6.532077     -6.449445      3.448378
  N      -6.380093     -5.043481      3.765287
  Mo     -4.522851     -4.620080      4.545828
  N      -2.801779     -5.284118      5.435424
  C      -2.235491     -6.512783      4.885149
  C      -3.287870     -7.255717      4.066385
  H      -1.870530     -7.205348      5.662152
  H      -1.353765     -6.294552      4.243889
  H      -4.017283     -7.726345      4.739705
  H      -2.818966     -8.044042      3.447175
  H      -7.428017     -6.650591      2.831207
  H      -6.636745     -7.077299      4.358882
  H      -5.407111     -6.508601      1.623776
  H      -5.208780     -7.987603      2.596137
  H      -2.960315     -3.926559      1.031731
  H      -4.647463     -4.461429      1.169945
  H      -2.170218     -5.659546      2.501414
  H      -3.183134     -6.440374      1.257973
  C      -4.306750     -1.577302      1.485018
  C      -3.749454     -2.132313      2.801469
  C      -2.297616     -1.621759      3.087678
  C      -1.247196     -2.161575      2.162869
  C      -0.586008     -3.362737      2.464372
  C       0.342267     -3.913779      1.584531
  C       0.644161     -3.274845      0.373910
  C       1.642168     -3.859212     -0.567285
  Cl      3.338178     -3.250463     -0.222693
  C       0.000694     -2.065842      0.074371
  C      -0.928721     -1.518273      0.956431
  C      -8.690423     -4.752005      4.697341
  C      -7.568703     -4.215469      3.799422
  C      -8.087292     -3.910634      2.356988
  C      -9.047000     -2.757296      2.312534
  C     -10.434853     -2.945829      2.236748
  C     -11.310108     -1.860795      2.248901
  C     -10.822434     -0.550134      2.336414
  C     -11.757278      0.610963      2.355183
  Cl    -12.221088      1.079133      4.068557
  C      -9.435758     -0.353515      2.408095
  C      -8.565053     -1.439734      2.396264
  C      -0.599819     -4.627708      6.404910
  C      -2.119936     -4.723058      6.594337
  C      -2.487114     -5.379291      7.971791
  C      -2.126213     -6.827549      8.145025
  C      -0.823467     -7.223225      8.492536
  C      -0.482297     -8.570396      8.588304
  C      -1.437901     -9.568708      8.352703
  C      -1.067617    -11.010156      8.428558
  Cl     -0.524405    -11.651759      6.794947
  C      -2.749100     -9.180787      8.044812
  C      -3.087581     -7.833453      7.948864
  H      -5.339290     -1.924534      1.333845
  H      -4.312562     -0.477486      1.505386
  H      -3.713717     -1.892031      0.615624
  H      -4.356604     -1.676449      3.603364
  H      -2.305606     -0.519673      3.048855
  H      -2.055258     -1.920451      4.120045
  H      -0.827804     -3.876020      3.396935
  H       0.843665     -4.851230      1.837872
  H       1.445960     -3.579560     -1.608007
  H       1.708292     -4.949019     -0.479009
  H       0.236581     -1.549180     -0.859064
  H      -1.419398     -0.575005      0.706043
  H      -9.532115     -4.045396      4.742577
  H      -9.077775     -5.708966      4.315422
  H      -8.320470     -4.917965      5.717983
  H      -7.253545     -3.237805      4.207913
  H      -7.200790     -3.685405      1.744696
  H      -8.558668     -4.816658      1.944512
  H     -10.831944     -3.960885      2.162209
  H     -12.387983     -2.029053      2.188232
  H     -11.309246      1.514051      1.926823
  H     -12.705821      0.389830      1.854255
  H      -9.040812      0.663452      2.469858
  H      -7.486314     -1.268863      2.440115
  H      -0.137983     -4.109625      7.258484
  H      -0.362306     -4.062821      5.492773
  H      -0.131561     -5.618162      6.323098
  H      -2.486567     -3.685749      6.695130
  H      -3.569435     -5.258833      8.115305
  H      -1.984262     -4.780270      8.749684
  H      -0.066449     -6.462160      8.693112
  H       0.539335     -8.856279      8.850256
  H      -1.913454    -11.644754      8.713889
  H      -0.220455    -11.189963      9.099059
  H      -3.511351     -9.945739      7.877694
  H      -4.113114     -7.548914      7.708166
  N      -4.891304     -2.743958      5.821404
  H      -4.096593     -2.097965      5.849206
  H      -5.107804     -2.986817      6.793508
  H      -5.689129     -2.196154      5.482963
  N      -5.426088     -5.606884      6.108169
  N      -5.980996     -6.037552      7.005290
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246775158756
  N      -3.869408     -3.575690      2.943567
  C      -3.690455     -4.366215      1.730554
  C      -3.193169     -5.748049      2.117552
  N      -4.046666     -6.302010      3.212462
  C      -5.304850     -6.890405      2.646349
  C      -6.532280     -6.450074      3.445570
  N      -6.380619     -5.043920      3.762369
  Mo     -4.523644     -4.620459      4.543768
  N      -2.803530     -5.284406      5.435209
  C      -2.236994     -6.513123      4.885397
  C      -3.288879     -7.256117      4.066110
  H      -1.872308     -7.205428      5.662785
  H      -1.354882     -6.294978      4.244600
  H      -4.019045     -7.726216      4.738972
  H      -2.819579     -8.044829      3.447685
  H      -7.427963     -6.651337      2.828055
  H      -6.637230     -7.077740      4.356161
  H      -5.406095     -6.507994      1.621770
  H      -5.208752     -7.987824      2.593233
  H      -2.958649     -3.927636      1.030871
  H      -4.646222     -4.462137      1.168099
  H      -2.169925     -5.659384      2.501759
  H      -3.181120     -6.441370      1.257704
  C      -4.306169     -1.578208      1.482429
  C      -3.749259     -2.132584      2.799316
  C      -2.297634     -1.621812      3.086136
  C      -1.246600     -2.161575      2.162019
  C      -0.584530     -3.362007      2.464358
  C       0.344296     -3.912909      1.584981
  C       0.645987     -3.274580      0.374035
  C       1.644680     -3.858775     -0.566562
  Cl      3.340161     -3.249040     -0.221031
  C       0.001663     -2.066212      0.073647
  C      -0.928303     -1.518813      0.955221
  C      -8.690676     -4.754417      4.696100
  C      -7.569637     -4.216629      3.798251
  C      -8.088985     -3.910305      2.356310
  C      -9.047935     -2.756287      2.313374
  C     -10.435952     -2.943779      2.238256
  C     -11.310388     -1.858083      2.251753
  C     -10.821766     -0.547820      2.339980
  C     -11.755860      0.613861      2.360125
  Cl    -12.217403      1.081859      4.074154
  C      -9.434902     -0.352238      2.411028
  C      -8.565044     -1.439095      2.397860
  C      -0.602764     -4.625788      6.405282
  C      -2.122779     -4.723156      6.594467
  C      -2.489525     -5.380824      7.971637
  C      -2.127498     -6.828723      8.144774
  C      -0.823791     -7.222589      8.490797
  C      -0.480731     -8.569241      8.587844
  C      -1.435646     -9.568859      8.355304
  C      -1.064114    -11.009873      8.433046
  Cl     -0.519546    -11.653155      6.800557
  C      -2.747700     -9.182572      8.048852
  C      -3.088075     -7.835907      7.951080
  H      -5.338790     -1.925112      1.331091
  H      -4.311563     -0.478360      1.502188
  H      -3.713076     -1.893573      0.613301
  H      -4.356917     -1.676611      3.600720
  H      -2.305650     -0.519731      3.046998
  H      -2.056018     -1.920321      4.118715
  H      -0.825990     -3.875039      3.397153
  H       0.846193     -4.849856      1.839207
  H       1.448935     -3.579400     -1.607439
  H       1.711212     -4.948529     -0.477963
  H       0.237267     -1.549892     -0.860047
  H      -1.419447     -0.576000      0.704026
  H      -9.532650     -4.048213      4.742364
  H      -9.077738     -5.711284      4.313634
  H      -8.320159     -4.921090      5.716424
  H      -7.254957     -3.239091      4.207453
  H      -7.202772     -3.685459      1.743506
  H      -8.561730     -4.815531      1.943581
  H     -10.834052     -3.958401      2.163169
  H     -12.388435     -2.025427      2.191545
  H     -11.307832      1.516832      1.931521
  H     -12.705058      0.393309      1.860181
  H      -9.039098      0.664360      2.473390
  H      -7.486107     -1.269241      2.441125
  H      -0.141856     -4.106609      7.258690
  H      -0.366028     -4.060995      5.492885
  H      -0.133260     -5.615690      6.323915
  H      -2.490699     -3.686427      6.696469
  H      -3.571967     -5.260993      8.114790
  H      -1.987424     -4.781729      8.749958
  H      -0.067301     -6.460574      8.689719
  H       0.541689     -8.853660      8.848304
  H      -1.909575    -11.644771      8.718819
  H      -0.217061    -11.188110      9.104110
  H      -3.509389     -9.948776      7.884763
  H      -4.114429     -7.552912      7.711796
  N      -4.893840     -2.743704      5.818035
  H      -4.098721     -2.098366      5.847817
  H      -5.112803     -2.987049      6.789442
  H      -5.690603     -2.195806      5.477383
  N      -5.426061     -5.608252      6.105358
  N      -5.980905     -6.040825      7.001673
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246777665708
  N      -3.867555     -3.575029      2.943032
  C      -3.688262     -4.365887      1.730255
  C      -3.191512     -5.747762      2.117860
  N      -4.045899     -6.301460      3.212135
  C      -5.303775     -6.889616      2.645013
  C      -6.531806     -6.449162      3.443068
  N      -6.380283     -5.042811      3.759506
  Mo     -4.523804     -4.619574      4.542765
  N      -2.805065     -5.283702      5.436314
  C      -2.237775     -6.512100      4.886602
  C      -3.288948     -7.255390      4.066754
  H      -1.872856     -7.204132      5.664092
  H      -1.355554     -6.293521      4.246073
  H      -4.019821     -7.725154      4.739077
  H      -2.819051     -8.044314      3.449058
  H      -7.426973     -6.650438      2.824786
  H      -6.637653     -7.076452      4.353793
  H      -5.403896     -6.506937      1.620437
  H      -5.207935     -7.987052      2.591899
  H      -2.955872     -3.927742      1.030925
  H      -4.643872     -4.461588      1.167531
  H      -2.168591     -5.658680      2.502872
  H      -3.178437     -6.441399      1.258282
  C      -4.304514     -1.578084      1.481397
  C      -3.747085     -2.132000      2.798245
  C      -2.295323     -1.621379      3.084533
  C      -1.244431     -2.161994      2.160781
  C      -0.581686     -3.361725      2.464299
  C       0.346889     -3.913368      1.585085
  C       0.647673     -3.276548      0.373161
  C       1.646052     -3.861651     -0.567229
  Cl      3.341550     -3.251244     -0.222917
  C       0.002742     -2.068762      0.071595
  C      -0.926935     -1.520630      0.952995
  C      -8.689889     -4.754980      4.695519
  C      -7.569726     -4.216214      3.797216
  C      -8.090275     -3.909238      2.355760
  C      -9.049377     -2.755339      2.313901
  C     -10.437486     -2.943195      2.241254
  C     -11.312137     -1.857687      2.255773
  C     -10.823692     -0.547248      2.342528
  C     -11.758069      0.614188      2.363704
  Cl    -12.216095      1.083454      4.078335
  C      -9.436762     -0.351301      2.411064
  C      -8.566690     -1.437977      2.396919
  C      -0.606023     -4.623286      6.408304
  C      -2.126082     -4.722953      6.596673
  C      -2.492681     -5.382725      7.973066
  C      -2.129528     -6.830405      8.145342
  C      -0.825115     -7.222818      8.490414
  C      -0.480152     -8.569012      8.587142
  C      -1.434121     -9.569748      8.355299
  C      -1.061349    -11.010420      8.432856
  Cl     -0.514627    -11.652712      6.800687
  C      -2.746799     -9.184785      8.049875
  C      -3.089091     -7.838606      7.952108
  H      -5.337366     -1.924618      1.330730
  H      -4.309437     -0.478210      1.500510
  H      -3.712065     -1.894104      0.612056
  H      -4.354390     -1.675642      3.599685
  H      -2.302968     -0.519328      3.044566
  H      -2.054008     -1.919274      4.117352
  H      -0.822261     -3.873705      3.397897
  H       0.849272     -4.849757      1.840410
  H       1.449904     -3.583407     -1.608329
  H       1.712693     -4.951299     -0.477437
  H       0.237618     -1.553541     -0.862886
  H      -1.418432     -0.578257      0.700838
  H      -9.531955     -4.048955      4.742752
  H      -9.076987     -5.711763      4.312890
  H      -8.318639     -4.922140      5.715493
  H      -7.255468     -3.238653      4.206681
  H      -7.204527     -3.684361      1.742320
  H      -8.563657     -4.814249      1.943249
  H     -10.835717     -3.957847      2.167309
  H     -12.390257     -2.025261      2.197503
  H     -11.311274      1.516978      1.933441
  H     -12.708228      0.392858      1.865931
  H      -9.041011      0.665390      2.472246
  H      -7.487669     -1.268061      2.438137
  H      -0.146197     -4.103987      7.262216
  H      -0.369862     -4.057580      5.496304
  H      -0.135230     -5.612521      6.326397
  H      -2.495663     -3.686986      6.700056
  H      -3.575303     -5.263571      8.115589
  H      -1.991462     -4.783989      8.752215
  H      -0.069328     -6.460020      8.688996
  H       0.542839     -8.852178      8.846687
  H      -1.906596    -11.646045      8.717623
  H      -0.214735    -11.188168      9.104605
  H      -3.507615     -9.952082      7.886689
  H      -4.116192     -7.557159      7.714088
  N      -4.896143     -2.742240      5.815706
  H      -4.101232     -2.096812      5.847627
  H      -5.117782     -2.986051      6.786344
  H      -5.692188     -2.195064      5.472352
  N      -5.426542     -5.608748      6.102971
  N      -5.981269     -6.043680      6.998133
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246779691660
  N      -3.864852     -3.574177      2.943245
  C      -3.685312     -4.365463      1.730729
  C      -3.189156     -5.747315      2.119099
  N      -4.044604     -6.300504      3.212753
  C      -5.302092     -6.888519      2.644609
  C      -6.530961     -6.447454      3.440940
  N      -6.379413     -5.040957      3.756939
  Mo     -4.523521     -4.618031      4.542642
  N      -2.806198     -5.282419      5.438239
  C      -2.238163     -6.510635      4.888895
  C      -3.288573     -7.254250      4.068426
  H      -1.873216     -7.202369      5.666600
  H      -1.355771     -6.291763      4.248696
  H      -4.020137     -7.723733      4.740189
  H      -2.818054     -8.043362      3.451456
  H      -7.425337     -6.648598      2.821442
  H      -6.638328     -7.074349      4.351737
  H      -5.400913     -6.506237      1.619767
  H      -5.206540     -7.986001      2.592146
  H      -2.952485     -3.927768      1.031586
  H      -4.640773     -4.461023      1.167769
  H      -2.166548     -5.658061      2.504933
  H      -3.175219     -6.441275      1.259797
  C      -4.302861     -1.578037      1.480875
  C      -3.744415     -2.131243      2.797569
  C      -2.292465     -1.620507      3.082706
  C      -1.241925     -2.162343      2.159294
  C      -0.578589     -3.361345      2.464319
  C       0.349544     -3.914128      1.585328
  C       0.649262     -3.279237      0.372150
  C       1.647072     -3.865691     -0.568014
  Cl      3.342745     -3.254560     -0.225857
  C       0.003806     -2.072081      0.069087
  C      -0.925394     -1.522813      0.950258
  C      -8.688470     -4.754421      4.695421
  C      -7.569290     -4.215026      3.796229
  C      -8.091338     -3.908178      2.355216
  C      -9.050978     -2.754734      2.314119
  C     -10.439140     -2.943494      2.244592
  C     -11.314409     -1.858503      2.259915
  C     -10.826567     -0.547676      2.344313
  C     -11.761608      0.613211      2.366303
  Cl    -12.215687      1.084404      4.081465
  C      -9.439624     -0.350825      2.409652
  C      -8.568924     -1.437001      2.394754
  C      -0.608879     -4.620421      6.412463
  C      -2.129033     -4.722326      6.599872
  C      -2.495687     -5.384209      7.975344
  C      -2.131531     -6.831833      8.146460
  C      -0.826412     -7.223541      8.489768
  C      -0.480160     -8.569470      8.584951
  C      -1.433665     -9.570808      8.353245
  C      -1.060023    -11.011326      8.428851
  Cl     -0.512474    -11.650956      6.795888
  C      -2.746991     -9.186502      8.049947
  C      -3.090601     -7.840497      7.953702
  H      -5.335887     -1.924561      1.331284
  H      -4.307659     -0.478147      1.499185
  H      -3.711211     -1.894675      0.611204
  H      -4.351060     -1.674374      3.599232
  H      -2.299878     -0.518507      3.041488
  H      -2.051081     -1.917297      4.115826
  H      -0.818184     -3.871876      3.398960
  H       0.852427     -4.849901      1.841916
  H       1.450187     -3.589117     -1.609419
  H       1.713837     -4.955190     -0.476524
  H       0.237901     -1.558343     -0.866404
  H      -1.417290     -0.580956      0.696961
  H      -9.530602     -4.048518      4.743349
  H      -9.075689     -5.711256      4.313079
  H      -8.316435     -4.921595      5.715102
  H      -7.255391     -3.237282      4.205494
  H      -7.206154     -3.683083      1.741039
  H      -8.564863     -4.813374      1.943282
  H     -10.837093     -3.958380      2.172453
  H     -12.392553     -2.026766      2.204120
  H     -11.316483      1.515748      1.933792
  H     -12.712844      0.390605      1.871162
  H      -9.044303      0.666145      2.468923
  H      -7.489882     -1.266557      2.433432
  H      -0.150000     -4.101747      7.267258
  H      -0.373188     -4.053167      5.501274
  H      -0.136905     -5.608972      6.329280
  H      -2.500309     -3.687106      6.704301
  H      -3.578500     -5.265746      8.117164
  H      -1.995308     -4.785985      8.755415
  H      -0.070923     -6.460374      8.688052
  H       0.543362     -8.851964      8.843098
  H      -1.905054    -11.647735      8.712480
  H      -0.213451    -11.189603      9.100517
  H      -3.507277     -9.954399      7.887044
  H      -4.118322     -7.559687      7.717738
  N      -4.897928     -2.740135      5.814376
  H      -4.104725     -2.092660      5.846441
  H      -5.119780     -2.984217      6.784831
  H      -5.695205     -2.195707      5.469609
  N      -5.427256     -5.609248      6.100757
  N      -5.981517     -6.048293      6.994363
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246780915015
  N      -3.862790     -3.573291      2.943755
  C      -3.683228     -4.364614      1.731216
  C      -3.187675     -5.746547      2.119823
  N      -4.043891     -6.299351      3.213074
  C      -5.301153     -6.887208      2.644298
  C      -6.530603     -6.445611      3.439455
  N      -6.378956     -5.039135      3.755417
  Mo     -4.523456     -4.616553      4.542811
  N      -2.807127     -5.281505      5.439396
  C      -2.238520     -6.509501      4.890146
  C      -3.288441     -7.253202      4.069154
  H      -1.873615     -7.201179      5.667860
  H      -1.356034     -6.290330      4.250184
  H      -4.020359     -7.722722      4.740510
  H      -2.817588     -8.042248      3.452372
  H      -7.424386     -6.646498      2.818994
  H      -6.639160     -7.072455      4.350135
  H      -5.399217     -6.505413      1.619203
  H      -5.205799     -7.984726      2.592407
  H      -2.950217     -3.927084      1.032166
  H      -4.638587     -4.459917      1.168060
  H      -2.165195     -5.657720      2.506100
  H      -3.173614     -6.440499      1.260515
  C      -4.301409     -1.577263      1.481373
  C      -3.742136     -2.130436      2.797710
  C      -2.289865     -1.619994      3.081815
  C      -1.239895     -2.162932      2.158413
  C      -0.576584     -3.361730      2.464326
  C       0.350918     -3.915585      1.585340
  C       0.649939     -3.282015      0.371292
  C       1.646954     -3.869719     -0.568930
  Cl      3.343096     -3.258816     -0.228746
  C       0.004551     -2.075042      0.067357
  C      -0.923996     -1.524685      0.948526
  C      -8.687645     -4.753140      4.695370
  C      -7.569082     -4.213533      3.795429
  C      -8.092167     -3.907175      2.354682
  C      -9.052303     -2.754160      2.313900
  C     -10.440484     -2.943693      2.246600
  C     -11.316304     -1.859160      2.262344
  C     -10.828991     -0.548017      2.344897
  C     -11.764569      0.612428      2.367326
  Cl    -12.215789      1.085243      4.082803
  C      -9.442064     -0.350395      2.407935
  C      -8.570795     -1.436127      2.392659
  C      -0.611246     -4.619052      6.415951
  C      -2.131518     -4.722378      6.602365
  C      -2.498623     -5.385776      7.976909
  C      -2.133063     -6.833176      8.147463
  C      -0.827420     -7.223764      8.490236
  C      -0.479656     -8.569303      8.584343
  C      -1.432106     -9.571593      8.351957
  C      -1.056898    -11.011772      8.425955
  Cl     -0.507578    -11.648579      6.792460
  C      -2.745930     -9.188529      8.049538
  C      -3.091126     -7.842739      7.954603
  H      -5.334599     -1.923728      1.332687
  H      -4.306092     -0.477375      1.499417
  H      -3.710470     -1.894148      0.611300
  H      -4.347941     -1.673178      3.599816
  H      -2.296893     -0.518025      3.039833
  H      -2.048233     -1.916092      4.115080
  H      -0.815623     -3.871167      3.399702
  H       0.853915     -4.851124      1.842549
  H       1.449388     -3.594221     -1.610494
  H       1.713441     -4.959143     -0.476338
  H       0.238216     -1.562393     -0.868835
  H      -1.415945     -0.583013      0.694661
  H      -9.529817     -4.047287      4.743453
  H      -9.074938     -5.710091      4.313428
  H      -8.315187     -4.920013      5.714941
  H      -7.255293     -3.235655      4.204398
  H      -7.207351     -3.681782      1.740054
  H      -8.565398     -4.812724      1.943233
  H     -10.838038     -3.958829      2.175855
  H     -12.394436     -2.028064      2.208336
  H     -11.320685      1.514722      1.933037
  H     -12.716598      0.388836      1.874162
  H      -9.047185      0.666833      2.465689
  H      -7.491777     -1.265124      2.429564
  H      -0.152937     -4.101781      7.271901
  H      -0.375621     -4.049917      5.505895
  H      -0.138636     -5.607141      6.331028
  H      -2.503924     -3.687645      6.707331
  H      -3.581666     -5.268467      8.117964
  H      -1.999372     -4.787575      8.757718
  H      -0.072695     -6.459880      8.688654
  H       0.544219     -8.850746      8.842215
  H      -1.901464    -11.649411      8.708173
  H      -0.210564    -11.190083      9.097914
  H      -3.505307     -9.957166      7.885927
  H      -4.119650     -7.563738      7.719958
  N      -4.899354     -2.738530      5.814126
  H      -4.107325     -2.089644      5.846570
  H      -5.121632     -2.982716      6.784408
  H      -5.697279     -2.195715      5.468325
  N      -5.427942     -5.609709      6.099247
  N      -5.981264     -6.051819      6.991617
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246781784929
  N      -3.861901     -3.573168      2.943883
  C      -3.682251     -4.364625      1.731470
  C      -3.187009     -5.746526      2.120390
  N      -4.043666     -6.298855      3.213583
  C      -5.300854     -6.886633      2.644644
  C      -6.530634     -6.444408      3.439046
  N      -6.378736     -5.038039      3.755118
  Mo     -4.523254     -4.615689      4.543126
  N      -2.807180     -5.280956      5.439917
  C      -2.238683     -6.509177      4.891053
  C      -3.288583     -7.252775      4.069907
  H      -1.874204     -7.200860      5.668955
  H      -1.356020     -6.290275      4.251268
  H      -4.020609     -7.722198      4.741215
  H      -2.817804     -8.041926      3.453206
  H      -7.424024     -6.644977      2.817905
  H      -6.640128     -7.071379      4.349536
  H      -5.398551     -6.505559      1.619238
  H      -5.205685     -7.984197      2.593440
  H      -2.949253     -3.927186      1.032351
  H      -4.637522     -4.459989      1.168160
  H      -2.164552     -5.658167      2.506818
  H      -3.173194     -6.440522      1.261115
  C      -4.301120     -1.577448      1.481151
  C      -3.741594     -2.130327      2.797501
  C      -2.289316     -1.619626      3.081301
  C      -1.239324     -2.163017      2.158188
  C      -0.576133     -3.361724      2.464806
  C       0.351405     -3.916094      1.586206
  C       0.650551     -3.283119      0.371849
  C       1.647603     -3.871339     -0.567993
  Cl      3.343778     -3.260291     -0.228302
  C       0.005271     -2.076278      0.067222
  C      -0.923330     -1.525396      0.948010
  C      -8.687136     -4.751868      4.695727
  C      -7.568936     -4.212482      3.795155
  C      -8.092532     -3.906767      2.354471
  C      -9.053050     -2.754080      2.313662
  C     -10.441240     -2.944076      2.247723
  C     -11.317386     -1.859812      2.263547
  C     -10.830369     -0.548481      2.344795
  C     -11.766249      0.611717      2.367340
  Cl    -12.215937      1.085584      4.082934
  C      -9.443444     -0.350399      2.406409
  C      -8.571837     -1.435866      2.391064
  C      -0.611607     -4.618413      6.417192
  C      -2.131881     -4.722132      6.603306
  C      -2.499356     -5.385933      7.977498
  C      -2.133213     -6.833307      8.147876
  C      -0.827223     -7.223964      8.489370
  C      -0.479430     -8.569514      8.582561
  C      -1.431995     -9.571792      8.350503
  C      -1.056355    -11.011942      8.423070
  Cl     -0.508236    -11.647207      6.788559
  C      -2.746191     -9.188790      8.049756
  C      -3.091440     -7.842880      7.955996
  H      -5.334245     -1.924247      1.332745
  H      -4.306101     -0.477567      1.499010
  H      -3.710216     -1.894377      0.611074
  H      -4.347263     -1.672954      3.599661
  H      -2.296469     -0.517674      3.038819
  H      -2.047528     -1.915142      4.114700
  H      -0.815352     -3.870641      3.400422
  H       0.854363     -4.851540      1.843817
  H       1.449993     -3.596492     -1.609725
  H       1.714138     -4.960709     -0.474773
  H       0.239115     -1.564156     -0.869214
  H      -1.415323     -0.583872      0.693699
  H      -9.529360     -4.046071      4.743793
  H      -9.074474     -5.708972      4.314223
  H      -8.314366     -4.918300      5.715254
  H      -7.255030     -3.234443      4.203645
  H      -7.207891     -3.681038      1.739685
  H      -8.565234     -4.812693      1.943293
  H     -10.838435     -3.959418      2.177965
  H     -12.395507     -2.029112      2.210628
  H     -11.323022      1.513817      1.931978
  H     -12.718722      0.387573      1.875286
  H      -9.048862      0.667005      2.463084
  H      -7.492854     -1.264428      2.426879
  H      -0.153316     -4.102117      7.273744
  H      -0.375983     -4.048243      5.507779
  H      -0.138867     -5.606344      6.331176
  H      -2.504532     -3.687463      6.708112
  H      -3.582498     -5.269272      8.118233
  H      -2.000617     -4.787648      8.758587
  H      -0.072384     -6.460074      8.687289
  H       0.544667     -8.850986      8.839532
  H      -1.900525    -11.650040      8.705436
  H      -0.209438    -11.190650      9.094188
  H      -3.505715     -9.957298      7.886329
  H      -4.120163     -7.563723      7.722602
  N      -4.898916     -2.737626      5.814634
  H      -4.108955     -2.086057      5.844082
  H      -5.117523     -2.981481      6.785798
  H      -5.699622     -2.197677      5.470742
  N      -5.428050     -5.610615      6.098278
  N      -5.980719     -6.056472      6.989464
98
Coordinates from ORCA-job /scratch/magstr/orcajob__5655526-IjJj/orca E -7260.246782136379
  N      -3.862195     -3.573232      2.943615
  C      -3.682589     -4.364608      1.731201
  C      -3.187595     -5.746592      2.120047
  N      -4.044262     -6.298625      3.213437
  C      -5.301619     -6.886235      2.644738
  C      -6.531252     -6.443752      3.439309
  N      -6.379111     -5.037516      3.755652
  Mo     -4.523372     -4.615372      4.543075
  N      -2.807170     -5.280980      5.439454
  C      -2.239026     -6.509371      4.890624
  C      -3.289225     -7.252718      4.069603
  H      -1.874795     -7.201179      5.668535
  H      -1.356322     -6.290726      4.250816
  H      -4.021154     -7.722050      4.741084
  H      -2.818798     -8.041954      3.452742
  H      -7.424710     -6.644089      2.818191
  H      -6.640827     -7.070963      4.349636
  H      -5.399472     -6.505402      1.619252
  H      -5.206619     -7.983824      2.593683
  H      -2.949630     -3.927150      1.032051
  H      -4.637831     -4.459921      1.167800
  H      -2.165021     -5.658780      2.506270
  H      -3.174395     -6.440529      1.260717
  C      -4.300881     -1.577263      1.481016
  C      -3.741759     -2.130377      2.797447
  C      -2.289478     -1.619863      3.081633
  C      -1.239354     -2.163292      2.158687
  C      -0.576649     -3.362280      2.465332
  C       0.351060     -3.916740      1.586994
  C       0.650842     -3.283563      0.372874
  C       1.648115     -3.871818     -0.566701
  Cl      3.344297     -3.261139     -0.226394
  C       0.006008     -2.076505      0.068221
  C      -0.922782     -1.525519      0.948755
  C      -8.687406     -4.750764      4.696013
  C      -7.569182     -4.211711      3.795285
  C      -8.092604     -3.906289      2.354512
  C      -9.053386     -2.753830      2.313457
  C     -10.441559     -2.944083      2.247829
  C     -11.317893     -1.859973      2.263472
  C     -10.831067     -0.548544      2.344228
  C     -11.767118      0.611517      2.366624
  Cl    -12.216675      1.085694      4.082167
  C      -9.444160     -0.350207      2.405507
  C      -8.572355     -1.435522      2.390333
  C      -0.611505     -4.618898      6.416850
  C      -2.131741     -4.722391      6.602953
  C      -2.499486     -5.386166      7.977004
  C      -2.132842     -6.833410      8.147525
  C      -0.826697     -7.223734      8.488875
  C      -0.478649     -8.569206      8.582183
  C      -1.430952     -9.571749      8.350433
  C      -1.054657    -11.011744      8.423027
  Cl     -0.507067    -11.646946      6.788317
  C      -2.745328     -9.189194      8.049915
  C      -3.090843     -7.843341      7.956146
  H      -5.333963     -1.924064      1.332323
  H      -4.305869     -0.477390      1.499100
  H      -3.709727     -1.894080      0.611073
  H      -4.347572     -1.673056      3.599525
  H      -2.296558     -0.517900      3.039300
  H      -2.047807     -1.915481      4.115031
  H      -0.816501     -3.871291      3.400737
  H       0.853675     -4.852402      1.844487
  H       1.450879     -3.596795     -1.608460
  H       1.714476     -4.961213     -0.473642
  H       0.240383     -1.564279     -0.868026
  H      -1.414500     -0.583840      0.694497
  H      -9.529616     -4.044948      4.744024
  H      -9.074798     -5.707902      4.314639
  H      -8.314559     -4.917033      5.715540
  H      -7.255008     -3.233652      4.203541
  H      -7.207907     -3.680245      1.739912
  H      -8.564785     -4.812437      1.943238
  H     -10.838441     -3.959573      2.178447
  H     -12.395990     -2.029498      2.210794
  H     -11.324055      1.513569      1.930990
  H     -12.719637      0.387167      1.874753
  H      -9.049792      0.667302      2.461772
  H      -7.493419     -1.263769      2.425896
  H      -0.153023     -4.103268      7.273708
  H      -0.375765     -4.048211      5.507798
  H      -0.138943     -5.606868      6.330225
  H      -2.504123     -3.687598      6.707617
  H      -3.582678     -5.270069      8.117675
  H      -2.001114     -4.787611      8.758136
  H      -0.072070     -6.459581      8.686558
  H       0.545552     -8.850401      8.839064
  H      -1.898374    -11.650233      8.705876
  H      -0.207352    -11.190004      9.093774
  H      -3.504788     -9.957790      7.886676
  H      -4.119813     -7.564853      7.722924
  N      -4.898051     -2.737440      5.815103
  H      -4.108470     -2.085308      5.843000
  H      -5.114830     -2.980886      6.786779
  H      -5.699634     -2.197908      5.472542
  N      -5.427827     -5.610997      6.098081
  N      -5.980212     -6.058127      6.988673
