96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.660032180084
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  N      -4.915232     -1.601847      5.503806
  H      -4.282887     -1.174100      6.180373
  H      -5.816148     -1.150368      5.345419
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.693671696905
  N      -3.622786     -3.561690      2.137375
  C      -3.144818     -4.441566      1.073567
  C      -2.623406     -5.742415      1.676117
  N      -3.502013     -6.170035      2.786313
  C      -4.742374     -6.801800      2.288481
  C      -5.848591     -6.665181      3.331267
  N      -5.819186     -5.313047      3.883222
  Mo     -4.068900     -4.420781      3.842666
  N      -2.534927     -4.929769      4.972481
  C      -1.883612     -6.193820      4.640044
  C      -2.792288     -7.035433      3.750241
  H      -1.656916     -6.793716      5.534614
  H      -0.916870     -6.016545      4.128680
  H      -3.546389     -7.512287      4.388863
  H      -2.220861     -7.824820      3.235010
  H      -6.805329     -6.891665      2.835421
  H      -5.719633     -7.424662      4.125407
  H      -5.051382     -6.249661      1.391870
  H      -4.570974     -7.855991      2.015848
  H      -2.320699     -3.989462      0.501946
  H      -3.952365     -4.657641      0.346529
  H      -1.628646     -5.547091      2.095966
  H      -2.534766     -6.531279      0.911372
  C      -3.930967     -1.795140      0.371501
  C      -3.623940     -2.142139      1.835862
  C      -2.310177     -1.425656      2.314578
  C      -1.053499     -2.033383      1.767490
  C      -0.444698     -3.100191      2.443173
  C       0.694543     -3.709500      1.934043
  C       1.265353     -3.264831      0.737860
  C       2.501054     -3.910627      0.203942
  Cl      3.989023     -3.109737      0.883354
  C       0.676136     -2.185514      0.072483
  C      -0.467065     -1.578417      0.581191
  C      -7.906924     -5.663520      5.218022
  C      -7.107373     -4.767558      4.260521
  C      -7.962192     -4.387313      3.005275
  C      -8.999491     -3.356540      3.333911
  C     -10.322328     -3.708459      3.622124
  C     -11.260721     -2.741277      3.965314
  C     -10.903107     -1.391376      4.027277
  C     -11.907925     -0.353394      4.409092
  Cl    -11.949376     -0.142091      6.217446
  C      -9.581510     -1.033582      3.742428
  C      -8.646980     -2.002722      3.399807
  C      -0.548581     -4.470664      6.441324
  C      -2.045890     -4.262727      6.169232
  C      -2.877251     -4.606576      7.464558
  C      -3.126583     -6.072784      7.652850
  C      -2.285177     -6.875527      8.430800
  C      -2.507022     -8.244495      8.540082
  C      -3.590020     -8.843045      7.889251
  C      -3.810306    -10.317264      7.964050
  Cl     -2.994462    -11.134105      6.553475
  C      -4.446936     -8.040389      7.131552
  C      -4.219857     -6.675796      7.014863
  H      -4.839024     -2.313058      0.040330
  H      -4.098552     -0.717013      0.280738
  H      -3.109089     -2.072521     -0.297035
  H      -4.427778     -1.693339      2.440786
  H      -2.383638     -0.368698      2.029148
  H      -2.288531     -1.499835      3.410452
  H      -0.893158     -3.453978      3.371063
  H       1.158750     -4.539128      2.468092
  H       2.584527     -3.811589     -0.881916
  H       2.573411     -4.961694      0.498674
  H       1.120629     -1.819210     -0.852499
  H      -0.910586     -0.737671      0.048681
  H      -8.802382     -5.132023      5.555280
  H      -8.218753     -6.594236      4.729864
  H      -7.301258     -5.917328      6.096043
  H      -6.899934     -3.825337      4.788305
  H      -7.261725     -3.988734      2.257897
  H      -8.436723     -5.288912      2.596573
  H     -10.623835     -4.754335      3.570272
  H     -12.286697     -3.034894      4.185405
  H     -11.659434      0.631511      4.004032
  H     -12.924645     -0.637169      4.123391
  H      -9.289597      0.015560      3.784880
  H      -7.623200     -1.709888      3.161419
  H      -0.229621     -3.791012      7.237843
  H       0.043252     -4.247183      5.546295
  H      -0.329929     -5.496805      6.755787
  H      -2.191105     -3.181639      6.012903
  H      -3.846520     -4.097011      7.380585
  H      -2.333428     -4.193066      8.322606
  H      -1.438719     -6.425122      8.948530
  H      -1.833060     -8.858666      9.136601
  H      -4.867588    -10.585388      7.884205
  H      -3.369986    -10.761553      8.860817
  H      -5.298986     -8.499618      6.629305
  H      -4.879862     -6.057168      6.407483
  N      -4.606714     -2.740734      4.838511
  N      -4.943486     -1.692767      5.458499
  H      -4.319141     -1.258027      6.147353
  H      -5.852535     -1.245568      5.292531
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.715463694899
  N      -3.622397     -3.559642      2.123950
  C      -3.129707     -4.448960      1.043201
  C      -2.598290     -5.748287      1.641032
  N      -3.492329     -6.188731      2.768583
  C      -4.750015     -6.837437      2.259285
  C      -5.855320     -6.705457      3.304532
  N      -5.824802     -5.333843      3.866346
  Mo     -4.078980     -4.409275      3.844371
  N      -2.538531     -4.940995      4.971460
  C      -1.868023     -6.219645      4.637177
  C      -2.768512     -7.069206      3.748322
  H      -1.640112     -6.818078      5.532658
  H      -0.900409     -6.031966      4.131667
  H      -3.523029     -7.554884      4.388018
  H      -2.194442     -7.855640      3.230626
  H      -6.812939     -6.932743      2.808019
  H      -5.728943     -7.464417      4.099962
  H      -5.059151     -6.283803      1.359431
  H      -4.571392     -7.890302      1.983534
  H      -2.306938     -3.990432      0.473370
  H      -3.935842     -4.665100      0.314563
  H      -1.599584     -5.548864      2.062747
  H      -2.504694     -6.537550      0.876244
  C      -3.939553     -1.794423      0.347176
  C      -3.628868     -2.119756      1.815423
  C      -2.320666     -1.395871      2.296825
  C      -1.049207     -1.999658      1.756831
  C      -0.422828     -3.062697      2.441168
  C       0.728537     -3.668088      1.931506
  C       1.296155     -3.223525      0.726173
  C       2.538020     -3.866254      0.197541
  Cl      4.032306     -3.057531      0.867408
  C       0.693387     -2.147791      0.051416
  C      -0.462843     -1.544203      0.560948
  C      -7.918225     -5.676109      5.205142
  C      -7.128526     -4.774281      4.247668
  C      -7.979336     -4.382571      2.993843
  C      -9.015381     -3.343587      3.331557
  C     -10.348545     -3.688366      3.620020
  C     -11.284441     -2.709033      3.973493
  C     -10.913655     -1.355308      4.045479
  C     -11.910356     -0.309214      4.437162
  Cl    -11.955035     -0.100406      6.251864
  C      -9.582508     -1.004233      3.759463
  C      -8.649762     -1.984744      3.406708
  C      -0.548724     -4.479962      6.441581
  C      -2.047679     -4.265118      6.190154
  C      -2.872742     -4.608724      7.491032
  C      -3.130400     -6.080374      7.693534
  C      -2.273991     -6.887736      8.465237
  C      -2.498551     -8.265634      8.583817
  C      -3.599618     -8.867312      7.950605
  C      -3.823826    -10.342412      8.027833
  Cl     -3.037592    -11.163035      6.594301
  C      -4.473816     -8.061703      7.204535
  C      -4.243426     -6.690903      7.077921
  H      -4.850458     -2.323044      0.016872
  H      -4.114031     -0.712392      0.245693
  H      -3.112777     -2.074580     -0.326124
  H      -4.436156     -1.669298      2.415516
  H      -2.403656     -0.336680      2.002626
  H      -2.303161     -1.459965      3.398303
  H      -0.865770     -3.419392      3.377512
  H       1.204774     -4.495452      2.473659
  H       2.620330     -3.777349     -0.893312
  H       2.611524     -4.918909      0.502296
  H       1.136749     -1.780739     -0.882448
  H      -0.918283     -0.705584      0.020033
  H      -8.817901     -5.143617      5.548786
  H      -8.233685     -6.612185      4.713158
  H      -7.307387     -5.934645      6.086784
  H      -6.919829     -3.832874      4.778025
  H      -7.276463     -3.980010      2.244343
  H      -8.459669     -5.283804      2.575247
  H     -10.660633     -4.738757      3.560512
  H     -12.319677     -2.997383      4.194226
  H     -11.653203      0.679197      4.034933
  H     -12.933391     -0.582247      4.148201
  H      -9.280453      0.049821      3.809133
  H      -7.616140     -1.695433      3.167251
  H      -0.220870     -3.800356      7.242180
  H       0.041752     -4.253214      5.538092
  H      -0.325202     -5.513919      6.751895
  H      -2.192315     -3.183401      6.039263
  H      -3.845302     -4.092523      7.419598
  H      -2.311870     -4.190998      8.342541
  H      -1.411198     -6.434388      8.968717
  H      -1.810551     -8.883787      9.173448
  H      -4.887321    -10.607879      7.968265
  H      -3.368058    -10.791881      8.919123
  H      -5.342358     -8.523417      6.716596
  H      -4.919694     -6.074690      6.478682
  N      -4.603304     -2.822531      4.784222
  N      -4.957208     -1.760967      5.410040
  H      -4.338288     -1.317652      6.105627
  H      -5.873418     -1.318794      5.237780
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.729492727673
  N      -3.629206     -3.568074      2.136893
  C      -3.134390     -4.457605      1.064999
  C      -2.598484     -5.742851      1.665896
  N      -3.494751     -6.182324      2.788216
  C      -4.744260     -6.837870      2.275227
  C      -5.840384     -6.711752      3.315232
  N      -5.813705     -5.343903      3.868321
  Mo     -4.092874     -4.385793      3.863495
  N      -2.557941     -4.939743      4.973753
  C      -1.882739     -6.210032      4.647523
  C      -2.776349     -7.059586      3.769947
  H      -1.655775     -6.798342      5.549627
  H      -0.915494     -6.015012      4.147519
  H      -3.535031     -7.546160      4.403698
  H      -2.204686     -7.844562      3.248918
  H      -6.800239     -6.938278      2.822733
  H      -5.716597     -7.464441      4.115389
  H      -5.047702     -6.287934      1.370901
  H      -4.550533     -7.887993      2.001591
  H      -2.314107     -3.992481      0.497313
  H      -3.938387     -4.674481      0.336615
  H      -1.601800     -5.543306      2.092558
  H      -2.502201     -6.538947      0.909592
  C      -3.964232     -1.821416      0.360472
  C      -3.644939     -2.126784      1.828393
  C      -2.342046     -1.407494      2.311973
  C      -1.065018     -2.004166      1.773499
  C      -0.427322     -3.059781      2.456856
  C       0.723805     -3.659930      1.942004
  C       1.280897     -3.216208      0.731338
  C       2.522015     -3.854826      0.195800
  Cl      4.026098     -3.044120      0.849866
  C       0.667629     -2.146389      0.058417
  C      -0.487970     -1.548751      0.573907
  C      -7.894616     -5.680277      5.206175
  C      -7.117011     -4.776364      4.246058
  C      -7.957674     -4.381598      2.992186
  C      -8.988629     -3.334898      3.328545
  C     -10.324045     -3.668680      3.614470
  C     -11.250648     -2.682531      3.970055
  C     -10.868023     -1.333137      4.046291
  C     -11.854066     -0.279462      4.441756
  Cl    -11.899353     -0.065760      6.260119
  C      -9.534982     -0.992724      3.759325
  C      -8.611298     -1.979974      3.405212
  C      -0.582109     -4.454922      6.437316
  C      -2.081400     -4.250400      6.192819
  C      -2.915773     -4.603316      7.475929
  C      -3.160127     -6.078238      7.679804
  C      -2.293108     -6.875325      8.449130
  C      -2.496344     -8.256016      8.563856
  C      -3.586614     -8.873420      7.929147
  C      -3.785300    -10.353034      8.001698
  Cl     -2.992240    -11.171523      6.563824
  C      -4.475887     -8.077590      7.188796
  C      -4.265162     -6.703481      7.066577
  H      -4.874590     -2.356829      0.035801
  H      -4.145124     -0.739752      0.250004
  H      -3.139262     -2.100345     -0.317768
  H      -4.454088     -1.680814      2.428058
  H      -2.430877     -0.347814      2.016664
  H      -2.326464     -1.463390      3.414825
  H      -0.858630     -3.417208      3.399609
  H       1.209172     -4.482337      2.485390
  H       2.594369     -3.771621     -0.896871
  H       2.598552     -4.907744      0.501110
  H       1.103129     -1.778489     -0.879767
  H      -0.952800     -0.713975      0.033298
  H      -8.796741     -5.150314      5.552565
  H      -8.211944     -6.618828      4.716772
  H      -7.281935     -5.937173      6.088590
  H      -6.903746     -3.835323      4.773716
  H      -7.254111     -3.981096      2.241133
  H      -8.441302     -5.280018      2.567848
  H     -10.644881     -4.717141      3.552121
  H     -12.289173     -2.962455      4.190232
  H     -11.589544      0.707109      4.037992
  H     -12.880229     -0.541459      4.151302
  H      -9.224191      0.059655      3.810069
  H      -7.574623     -1.698065      3.164813
  H      -0.259217     -3.771525      7.238842
  H       0.009442     -4.223413      5.534141
  H      -0.346613     -5.486661      6.750448
  H      -2.234543     -3.171527      6.036313
  H      -3.892035     -4.092149      7.402528
  H      -2.362708     -4.178264      8.330461
  H      -1.436483     -6.410209      8.954291
  H      -1.798062     -8.865301      9.152137
  H      -4.845211    -10.635692      7.946720
  H      -3.321976    -10.797441      8.892416
  H      -5.340491     -8.548960      6.701162
  H      -4.956900     -6.096895      6.473153
  N      -4.596629     -2.905395      4.726825
  N      -4.966285     -1.839125      5.342320
  H      -4.358717     -1.388645      6.036627
  H      -5.882042     -1.410907      5.158304
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.732663159340
  N      -3.618919     -3.587326      2.153417
  C      -3.112936     -4.474780      1.093552
  C      -2.586182     -5.761827      1.701442
  N      -3.504392     -6.207479      2.792313
  C      -4.748235     -6.837127      2.255358
  C      -5.849534     -6.716321      3.290835
  N      -5.818801     -5.361852      3.858940
  Mo     -4.103671     -4.396465      3.876045
  N      -2.583126     -4.978646      4.985586
  C      -1.921590     -6.250577      4.666075
  C      -2.822101     -7.089511      3.783847
  H      -1.706371     -6.833374      5.574718
  H      -0.950070     -6.062523      4.172614
  H      -3.601056     -7.555581      4.402839
  H      -2.260700     -7.887116      3.270664
  H      -6.811231     -6.923903      2.794491
  H      -5.738558     -7.477032      4.084556
  H      -5.031347     -6.271719      1.356421
  H      -4.557550     -7.884327      1.968816
  H      -2.286439     -4.003573      0.540442
  H      -3.908092     -4.686188      0.354917
  H      -1.603756     -5.568934      2.155087
  H      -2.473714     -6.556021      0.945645
  C      -3.980480     -1.846275      0.379481
  C      -3.654500     -2.146734      1.844596
  C      -2.362164     -1.420100      2.328667
  C      -1.079635     -1.993508      1.786646
  C      -0.411787     -3.022279      2.476139
  C       0.740482     -3.608379      1.952719
  C       1.267948     -3.176054      0.726034
  C       2.509403     -3.799939      0.177289
  Cl      4.007735     -2.954937      0.793852
  C       0.623312     -2.131317      0.047026
  C      -0.532493     -1.547858      0.571904
  C      -7.918785     -5.696947      5.165471
  C      -7.121008     -4.787527      4.229793
  C      -7.936002     -4.372605      2.971290
  C      -8.960187     -3.320292      3.303788
  C     -10.298558     -3.644231      3.574890
  C     -11.215898     -2.655444      3.938564
  C     -10.820709     -1.313107      4.036440
  C     -11.796383     -0.256971      4.442383
  Cl    -11.835505     -0.060432      6.260984
  C      -9.485872     -0.981462      3.756184
  C      -8.571239     -1.971758      3.395760
  C      -0.591372     -4.461779      6.423465
  C      -2.091909     -4.267303      6.185608
  C      -2.924353     -4.605636      7.464414
  C      -3.158471     -6.076075      7.685657
  C      -2.257223     -6.870482      8.413450
  C      -2.451287     -8.249619      8.534499
  C      -3.564930     -8.868875      7.947870
  C      -3.755507    -10.347568      8.032776
  Cl     -3.039012    -11.174830      6.561842
  C      -4.491670     -8.073014      7.256362
  C      -4.289506     -6.700090      7.127822
  H      -4.883594     -2.387807      0.059146
  H      -4.171525     -0.769153      0.266819
  H      -3.158642     -2.115222     -0.300091
  H      -4.468860     -1.715501      2.446379
  H      -2.462113     -0.361427      2.041152
  H      -2.344525     -1.476573      3.428711
  H      -0.814450     -3.367711      3.432226
  H       1.250087     -4.406000      2.502427
  H       2.562078     -3.729815     -0.915203
  H       2.612006     -4.845095      0.492728
  H       1.035027     -1.770879     -0.899972
  H      -1.020370     -0.733894      0.028149
  H      -8.824858     -5.171374      5.500294
  H      -8.230608     -6.625895      4.663208
  H      -7.326903     -5.964495      6.054003
  H      -6.904043     -3.857102      4.771971
  H      -7.221630     -3.972251      2.234105
  H      -8.421209     -5.258082      2.529713
  H     -10.627217     -4.684710      3.497337
  H     -12.254228     -2.927085      4.149059
  H     -11.525992      0.729662      4.048954
  H     -12.823516     -0.506912      4.153173
  H      -9.167774      0.063623      3.817522
  H      -7.536730     -1.696728      3.158830
  H      -0.264852     -3.768424      7.211752
  H      -0.008023     -4.240884      5.517087
  H      -0.348695     -5.483351      6.749982
  H      -2.249538     -3.192752      6.007445
  H      -3.899912     -4.100247      7.383718
  H      -2.380649     -4.167392      8.315734
  H      -1.385316     -6.405244      8.882249
  H      -1.729702     -8.854970      9.090271
  H      -4.813686    -10.633102      8.035661
  H      -3.245160    -10.788402      8.896376
  H      -5.377863     -8.540205      6.815209
  H      -5.015532     -6.093926      6.580802
  N      -4.599627     -2.940406      4.721651
  N      -4.979158     -1.862787      5.335326
  H      -4.382951     -1.422471      6.035732
  H      -5.894439     -1.450924      5.149842
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.734302047034
  N      -3.605927     -3.590590      2.182535
  C      -3.091605     -4.474295      1.134308
  C      -2.570819     -5.758545      1.750302
  N      -3.507963     -6.211791      2.808614
  C      -4.741045     -6.819404      2.247934
  C      -5.847980     -6.707798      3.275738
  N      -5.816749     -5.367121      3.858009
  Mo     -4.111038     -4.389714      3.901057
  N      -2.605676     -5.001056      5.008661
  C      -1.954957     -6.270684      4.693246
  C      -2.861064     -7.097121      3.807596
  H      -1.749308     -6.849478      5.606974
  H      -0.979924     -6.089359      4.204258
  H      -3.657948     -7.544006      4.415114
  H      -2.309032     -7.907401      3.302778
  H      -6.809885     -6.897799      2.773079
  H      -5.749397     -7.479583      4.060367
  H      -5.008992     -6.240739      1.353917
  H      -4.550032     -7.863622      1.948590
  H      -2.259958     -3.997288      0.593433
  H      -3.877590     -4.684098      0.385446
  H      -1.601689     -5.565707      2.228359
  H      -2.438008     -6.550267      0.994312
  C      -3.993959     -1.862214      0.407923
  C      -3.656279     -2.153358      1.871065
  C      -2.363770     -1.428546      2.346994
  C      -1.084594     -1.994866      1.795789
  C      -0.403348     -3.011203      2.485200
  C       0.740815     -3.599218      1.950460
  C       1.246014     -3.180006      0.711390
  C       2.480691     -3.802660      0.147076
  Cl      3.982989     -2.946792      0.734041
  C       0.585947     -2.147827      0.031405
  C      -0.561256     -1.563196      0.567610
  C      -7.935921     -5.711234      5.126113
  C      -7.120048     -4.791916      4.216885
  C      -7.910352     -4.359882      2.950441
  C      -8.937068     -3.308825      3.274420
  C     -10.276040     -3.633884      3.530037
  C     -11.193628     -2.649815      3.897846
  C     -10.798136     -1.310957      4.014283
  C     -11.773961     -0.259934      4.429016
  Cl    -11.803358     -0.072708      6.247536
  C      -9.464226     -0.976790      3.740402
  C      -8.549112     -1.962851      3.377620
  C      -0.593974     -4.467733      6.408964
  C      -2.096362     -4.274144      6.189246
  C      -2.922432     -4.604333      7.469941
  C      -3.150669     -6.071448      7.702569
  C      -2.215683     -6.872580      8.374784
  C      -2.402200     -8.251166      8.485540
  C      -3.539116     -8.864473      7.942487
  C      -3.720111    -10.344022      8.018660
  Cl     -3.086647    -11.157094      6.503999
  C      -4.502048     -8.060265      7.315322
  C      -4.308102     -6.686603      7.198272
  H      -4.899864     -2.402802      0.099939
  H      -4.183857     -0.786767      0.287964
  H      -3.179838     -2.135142     -0.276565
  H      -4.470358     -1.730673      2.478415
  H      -2.464546     -0.368231      2.067613
  H      -2.340177     -1.484005      3.445923
  H      -0.785836     -3.344820      3.452164
  H       1.262676     -4.384696      2.502682
  H       2.515366     -3.739390     -0.945722
  H       2.595544     -4.844796      0.464818
  H       0.981274     -1.795488     -0.923727
  H      -1.058805     -0.757049      0.024404
  H      -8.851390     -5.194354      5.444748
  H      -8.234811     -6.634645      4.609725
  H      -7.365321     -5.984095      6.024915
  H      -6.904502     -3.871965      4.776349
  H      -7.184510     -3.954755      2.228559
  H      -8.389863     -5.236749      2.488960
  H     -10.604081     -4.671588      3.438677
  H     -12.231960     -2.922398      4.098252
  H     -11.509063      0.728756      4.039356
  H     -12.801330     -0.510227      4.144187
  H      -9.147774      0.066470      3.809248
  H      -7.516903     -1.685207      3.142718
  H      -0.256441     -3.774046      7.190874
  H      -0.022692     -4.248570      5.496568
  H      -0.346493     -5.486261      6.735928
  H      -2.255758     -3.202999      5.994593
  H      -3.897297     -4.100413      7.388504
  H      -2.384670     -4.157872      8.320423
  H      -1.326240     -6.412921      8.810897
  H      -1.656268     -8.861406      8.999053
  H      -4.774516    -10.633786      8.079519
  H      -3.160250    -10.792774      8.845646
  H      -5.409813     -8.519599      6.916091
  H      -5.066093     -6.072636      6.707755
  N      -4.617648     -2.921987      4.749663
  N      -5.010473     -1.838227      5.356654
  H      -4.425921     -1.407049      6.069058
  H      -5.937591     -1.456365      5.178970
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.735013083039
  N      -3.609583     -3.610323      2.194389
  C      -3.094991     -4.500618      1.153981
  C      -2.570340     -5.778532      1.781855
  N      -3.510507     -6.234196      2.832430
  C      -4.745584     -6.833441      2.274559
  C      -5.850783     -6.717621      3.306442
  N      -5.810228     -5.378531      3.890148
  Mo     -4.109433     -4.391471      3.923247
  N      -2.603307     -5.009856      5.023395
  C      -1.959339     -6.284061      4.719977
  C      -2.874851     -7.111200      3.842783
  H      -1.756478     -6.853269      5.640410
  H      -0.983618     -6.113396      4.228571
  H      -3.678436     -7.536778      4.455947
  H      -2.333538     -7.938024      3.352113
  H      -6.816719     -6.898900      2.808487
  H      -5.755146     -7.491466      4.089611
  H      -5.015142     -6.253560      1.382411
  H      -4.560693     -7.878427      1.971939
  H      -2.266137     -4.024362      0.607780
  H      -3.881284     -4.718509      0.407605
  H      -1.607208     -5.575199      2.266152
  H      -2.422840     -6.571939      1.029381
  C      -4.028271     -1.906933      0.402116
  C      -3.677350     -2.176138      1.865758
  C      -2.389924     -1.436187      2.329048
  C      -1.105958     -1.995900      1.784948
  C      -0.414041     -2.992169      2.491215
  C       0.739738     -3.572914      1.969725
  C       1.242713     -3.166530      0.725814
  C       2.489222     -3.776666      0.174110
  Cl      3.972868     -2.889368      0.758205
  C       0.569766     -2.155243      0.027334
  C      -0.586642     -1.577911      0.550504
  C      -7.943743     -5.703142      5.145811
  C      -7.112281     -4.792201      4.242920
  C      -7.889526     -4.357652      2.969895
  C      -8.914197     -3.301619      3.282071
  C     -10.253438     -3.622270      3.539994
  C     -11.169245     -2.633771      3.899319
  C     -10.771521     -1.295011      4.004851
  C     -11.745099     -0.239518      4.412415
  Cl    -11.756078     -0.027126      6.227197
  C      -9.437301     -0.965307      3.727610
  C      -8.524045     -1.955716      3.373102
  C      -0.584716     -4.461749      6.419184
  C      -2.085578     -4.268503      6.193183
  C      -2.925974     -4.592564      7.462982
  C      -3.155230     -6.060754      7.681262
  C      -2.226131     -6.866850      8.355723
  C      -2.408370     -8.246736      8.445155
  C      -3.531419     -8.858239      7.872772
  C      -3.706259    -10.338631      7.930487
  Cl     -3.045673    -11.132566      6.418978
  C      -4.485519     -8.051474      7.236994
  C      -4.298425     -6.674397      7.145012
  H      -4.936501     -2.452419      0.112142
  H      -4.220101     -0.834143      0.265790
  H      -3.221150     -2.189760     -0.285537
  H      -4.491884     -1.757496      2.474109
  H      -2.496514     -0.377557      2.044976
  H      -2.365540     -1.481577      3.428095
  H      -0.795482     -3.317252      3.460854
  H       1.269840     -4.341472      2.536546
  H       2.527894     -3.724118     -0.918854
  H       2.621823     -4.813019      0.502519
  H       0.963472     -1.811939     -0.931133
  H      -1.090918     -0.785291     -0.005012
  H      -8.861531     -5.182992      5.450565
  H      -8.240335     -6.627527      4.631233
  H      -7.386181     -5.972375      6.052373
  H      -6.891809     -3.875474      4.805048
  H      -7.156285     -3.957906      2.252906
  H      -8.369240     -5.232155      2.505026
  H     -10.583224     -4.659389      3.455517
  H     -12.207795     -2.902602      4.100676
  H     -11.486015      0.743938      4.006664
  H     -12.774679     -0.495288      4.141965
  H      -9.119695      0.077584      3.786443
  H      -7.493026     -1.681205      3.132611
  H      -0.249257     -3.771349      7.204418
  H      -0.010769     -4.238997      5.510035
  H      -0.337362     -5.480418      6.743186
  H      -2.244392     -3.200437      5.984847
  H      -3.899593     -4.091580      7.358445
  H      -2.413723     -4.143799      8.328317
  H      -1.349427     -6.409335      8.817324
  H      -1.670505     -8.859615      8.966019
  H      -4.759430    -10.635058      7.972998
  H      -3.155573    -10.792979      8.760198
  H      -5.380619     -8.510763      6.812191
  H      -5.048175     -6.057973      6.645076
  N      -4.617219     -2.915951      4.761278
  N      -5.019728     -1.823108      5.353156
  H      -4.442477     -1.397894      6.074521
  H      -5.973672     -1.495415      5.214920
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.735726640670
  N      -3.611415     -3.610516      2.214044
  C      -3.097369     -4.491556      1.167546
  C      -2.569606     -5.770310      1.787884
  N      -3.510805     -6.243185      2.826794
  C      -4.742254     -6.835418      2.261453
  C      -5.850057     -6.728454      3.290347
  N      -5.803693     -5.397610      3.890230
  Mo     -4.112997     -4.394857      3.940238
  N      -2.612848     -5.038847      5.029389
  C      -1.965960     -6.307996      4.717206
  C      -2.881165     -7.125682      3.833913
  H      -1.761586     -6.882935      5.633482
  H      -0.990384     -6.133521      4.226696
  H      -3.687028     -7.547631      4.446795
  H      -2.343897     -7.956626      3.344577
  H      -6.816316     -6.896449      2.788557
  H      -5.761958     -7.514098      4.062711
  H      -5.013819     -6.247656      1.374824
  H      -4.558512     -7.877406      1.946016
  H      -2.270341     -4.009974      0.622769
  H      -3.882968     -4.706553      0.419262
  H      -1.610024     -5.561100      2.278010
  H      -2.406850     -6.554159      1.027471
  C      -4.056979     -1.906541      0.429853
  C      -3.688521     -2.174514      1.889176
  C      -2.397891     -1.432904      2.341179
  C      -1.116769     -1.986933      1.784373
  C      -0.412830     -2.976654      2.487152
  C       0.740074     -3.552116      1.958086
  C       1.228962     -3.147066      0.708776
  C       2.475133     -3.748679      0.146511
  Cl      3.956896     -2.852160      0.721413
  C       0.543176     -2.142708      0.012791
  C      -0.611794     -1.570530      0.543587
  C      -7.958216     -5.727960      5.106945
  C      -7.108150     -4.807541      4.231064
  C      -7.861870     -4.348597      2.951750
  C      -8.886073     -3.291048      3.260329
  C     -10.228362     -3.609173      3.504475
  C     -11.143968     -2.620353      3.862432
  C     -10.742918     -1.283947      3.981003
  C     -11.716507     -0.228377      4.389775
  Cl    -11.721902     -0.015043      6.204425
  C      -9.405464     -0.956685      3.717392
  C      -8.492579     -1.947264      3.363654
  C      -0.574313     -4.492799      6.393927
  C      -2.075792     -4.290042      6.189491
  C      -2.907182     -4.593879      7.473973
  C      -3.145975     -6.056992      7.717093
  C      -2.206737     -6.867307      8.372200
  C      -2.395067     -8.245500      8.466017
  C      -3.535037     -8.850635      7.920407
  C      -3.710250    -10.331117      7.972885
  Cl     -3.100676    -11.112812      6.434108
  C      -4.502183     -8.038276      7.313578
  C      -4.308401     -6.662617      7.215642
  H      -4.974547     -2.445908      0.154851
  H      -4.242381     -0.832298      0.291885
  H      -3.261300     -2.197662     -0.268738
  H      -4.498121     -1.761826      2.507543
  H      -2.506938     -0.371197      2.066786
  H      -2.364638     -1.482296      3.440485
  H      -0.785240     -3.302953      3.460436
  H       1.279609     -4.316255      2.523346
  H       2.504066     -3.693540     -0.947094
  H       2.618420     -4.785590      0.470220
  H       0.926159     -1.800619     -0.951324
  H      -1.125331     -0.781813     -0.010466
  H      -8.882638     -5.211397      5.398971
  H      -8.245891     -6.647116      4.576686
  H      -7.418664     -6.006336      6.022650
  H      -6.890171     -3.902720      4.812856
  H      -7.113873     -3.942579      2.252827
  H      -8.337939     -5.213554      2.464215
  H     -10.561237     -4.645116      3.408154
  H     -12.186084     -2.887178      4.051975
  H     -11.459693      0.755484      3.982252
  H     -12.746986     -0.485069      4.121972
  H      -9.084925      0.085545      3.786118
  H      -7.458410     -1.673719      3.132090
  H      -0.223413     -3.808254      7.178215
  H      -0.012297     -4.267636      5.477137
  H      -0.327138     -5.514902      6.709154
  H      -2.228563     -3.223789      5.970059
  H      -3.878918     -4.088795      7.365341
  H      -2.394186     -4.133088      8.333481
  H      -1.315195     -6.415149      8.811764
  H      -1.646597     -8.863578      8.966860
  H      -4.762111    -10.627426      8.048240
  H      -3.132281    -10.792098      8.780690
  H      -5.410742     -8.492599      6.910360
  H      -5.065929     -6.041456      6.733070
  N      -4.631453     -2.923336      4.783838
  N      -5.051472     -1.833431      5.365751
  H      -4.491836     -1.429689      6.114837
  H      -6.031725     -1.569296      5.268588
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.736299037117
  N      -3.616942     -3.612277      2.214338
  C      -3.097891     -4.494736      1.167464
  C      -2.568431     -5.773153      1.789440
  N      -3.510727     -6.252343      2.826616
  C      -4.742182     -6.846685      2.260862
  C      -5.853329     -6.737730      3.288284
  N      -5.803026     -5.405822      3.892710
  Mo     -4.117391     -4.392136      3.944423
  N      -2.619623     -5.041409      5.033538
  C      -1.968650     -6.312588      4.724587
  C      -2.880548     -7.132552      3.838166
  H      -1.766529     -6.888298      5.640865
  H      -0.991438     -6.138322      4.237542
  H      -3.687020     -7.550782      4.453922
  H      -2.343208     -7.967681      3.356642
  H      -6.818689     -6.902613      2.784515
  H      -5.768361     -7.525014      4.059274
  H      -5.016703     -6.260015      1.373961
  H      -4.561187     -7.888781      1.944709
  H      -2.270699     -4.014393      0.622005
  H      -3.881745     -4.712224      0.418115
  H      -1.611449     -5.556145      2.282470
  H      -2.394088     -6.553194      1.027738
  C      -4.066770     -1.913573      0.423163
  C      -3.694927     -2.175341      1.882633
  C      -2.403428     -1.430876      2.327937
  C      -1.122120     -1.989697      1.774334
  C      -0.415492     -2.971151      2.487415
  C       0.741656     -3.546944      1.966431
  C       1.231909     -3.150716      0.714615
  C       2.484283     -3.748356      0.161288
  Cl      3.958064     -2.839090      0.737925
  C       0.541942     -2.156809      0.006741
  C      -0.617033     -1.583960      0.529537
  C      -7.968959     -5.738794      5.090203
  C      -7.109900     -4.813010      4.228569
  C      -7.851933     -4.336367      2.948376
  C      -8.875615     -3.279397      3.260913
  C     -10.219592     -3.597155      3.499757
  C     -11.135103     -2.608685      3.861241
  C     -10.732270     -1.273207      3.989287
  C     -11.705737     -0.218618      4.402466
  Cl    -11.701029     -0.004161      6.217173
  C      -9.392955     -0.946390      3.732429
  C      -8.480226     -1.936407      3.374580
  C      -0.577667     -4.491223      6.395181
  C      -2.078246     -4.286583      6.192009
  C      -2.908284     -4.585414      7.479355
  C      -3.145346     -6.049498      7.723075
  C      -2.202416     -6.859293      8.374745
  C      -2.386960     -8.238901      8.464267
  C      -3.526829     -8.845477      7.918360
  C      -3.695084    -10.327515      7.959515
  Cl     -3.092384    -11.088709      6.407443
  C      -4.497481     -8.033942      7.315991
  C      -4.307307     -6.657170      7.221354
  H      -4.990863     -2.446787      0.156096
  H      -4.243213     -0.838425      0.278889
  H      -3.276647     -2.216973     -0.277147
  H      -4.502423     -1.759145      2.501556
  H      -2.511403     -0.370285      2.049044
  H      -2.369604     -1.475439      3.427830
  H      -0.789231     -3.290036      3.463022
  H       1.283295     -4.303589      2.540456
  H       2.516982     -3.698679     -0.932687
  H       2.633131     -4.782798      0.490961
  H       0.924780     -1.823558     -0.960958
  H      -1.133457     -0.803495     -0.034270
  H      -8.894632     -5.222274      5.379355
  H      -8.254487     -6.653907      4.551127
  H      -7.436155     -6.024736      6.008287
  H      -6.893824     -3.915746      4.822648
  H      -7.095440     -3.923848      2.262073
  H      -8.325488     -5.194774      2.446282
  H     -10.554049     -4.632280      3.395965
  H     -12.178567     -2.875128      4.046055
  H     -11.453078      0.765571      3.992597
  H     -12.737199     -0.477902      4.140331
  H      -9.070464      0.095021      3.810284
  H      -7.444166     -1.663029      3.149362
  H      -0.226486     -3.811878      7.184173
  H      -0.016429     -4.259352      5.478881
  H      -0.330110     -5.516024      6.702718
  H      -2.230142     -3.220756      5.969305
  H      -3.881403     -4.083098      7.364616
  H      -2.399514     -4.120385      8.338751
  H      -1.309634     -6.406343      8.812172
  H      -1.634773     -8.857255      8.960022
  H      -4.745077    -10.629893      8.039443
  H      -3.108791    -10.792808      8.759079
  H      -5.404926     -8.490399      6.911350
  H      -5.065207     -6.036974      6.738071
  N      -4.644839     -2.919919      4.780919
  N      -5.082286     -1.826894      5.343455
  H      -4.547330     -1.450305      6.125502
  H      -6.084387     -1.635693      5.295647
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.736690182256
  N      -3.617533     -3.610806      2.209382
  C      -3.097417     -4.499097      1.163478
  C      -2.568871     -5.777858      1.787472
  N      -3.511624     -6.255356      2.827357
  C      -4.743205     -6.853670      2.262890
  C      -5.856493     -6.738096      3.288646
  N      -5.803428     -5.403003      3.892563
  Mo     -4.119741     -4.382434      3.944303
  N      -2.624652     -5.035932      5.036071
  C      -1.970420     -6.309182      4.728962
  C      -2.878607     -7.133610      3.841144
  H      -1.769949     -6.885920      5.644867
  H      -0.992366     -6.133047      4.244852
  H      -3.684295     -7.552357      4.458601
  H      -2.338953     -7.969027      3.363904
  H      -6.820548     -6.902435      2.782798
  H      -5.774063     -7.522595      4.062539
  H      -5.017628     -6.271107      1.372860
  H      -4.564773     -7.897374      1.952113
  H      -2.269279     -4.023688      0.615756
  H      -3.882408     -4.717226      0.415779
  H      -1.612090     -5.558192      2.280573
  H      -2.391751     -6.557576      1.026693
  C      -4.062504     -1.920615      0.407538
  C      -3.690545     -2.174254      1.868360
  C      -2.398019     -1.427703      2.308426
  C      -1.115423     -1.992671      1.762175
  C      -0.406375     -2.962788      2.489360
  C       0.753966     -3.541600      1.978301
  C       1.245594     -3.159600      0.722251
  C       2.502472     -3.758155      0.179877
  Cl      3.971291     -2.837745      0.753326
  C       0.552838     -2.177925     -0.000377
  C      -0.609308     -1.601731      0.512860
  C      -7.975484     -5.741672      5.078029
  C      -7.112851     -4.810246      4.226021
  C      -7.847463     -4.319746      2.946817
  C      -8.875226     -3.268813      3.266238
  C     -10.218811     -3.592781      3.501045
  C     -11.138163     -2.609747      3.869013
  C     -10.739814     -1.273666      4.007610
  C     -11.717581     -0.225277      4.427117
  Cl    -11.703386     -0.010563      6.242196
  C      -9.401033     -0.940488      3.755159
  C      -8.484418     -1.924975      3.390703
  C      -0.581202     -4.487869      6.398519
  C      -2.081468     -4.280729      6.195711
  C      -2.909369     -4.578851      7.484569
  C      -3.146591     -6.044094      7.725438
  C      -2.200745     -6.855120      8.371819
  C      -2.382981     -8.235972      8.456410
  C      -3.524385     -8.841674      7.912213
  C      -3.689076    -10.324852      7.941472
  Cl     -3.101257    -11.066186      6.373185
  C      -4.498793     -8.028743      7.317172
  C      -4.310318     -6.651512      7.226163
  H      -4.991527     -2.448241      0.145693
  H      -4.230346     -0.844921      0.256798
  H      -3.276247     -2.235799     -0.292115
  H      -4.496313     -1.750849      2.484992
  H      -2.505739     -0.370336      2.018630
  H      -2.364958     -1.462962      3.408779
  H      -0.780925     -3.269034      3.468880
  H       1.297168     -4.288627      2.563643
  H       2.538853     -3.719134     -0.914469
  H       2.653660     -4.788708      0.520643
  H       0.935884     -1.857120     -0.972333
  H      -1.128206     -0.831678     -0.063112
  H      -8.900252     -5.224633      5.369749
  H      -8.261720     -6.652435      4.531890
  H      -7.444196     -6.035492      5.994803
  H      -6.900202     -3.918310      4.829566
  H      -7.085924     -3.896841      2.272513
  H      -8.314710     -5.173905      2.431504
  H     -10.549923     -4.628341      3.389821
  H     -12.180999     -2.881093      4.050918
  H     -11.473851      0.760493      4.015507
  H     -12.748667     -0.491909      4.170761
  H      -9.081568      0.101261      3.842144
  H      -7.448682     -1.646495      3.169764
  H      -0.230917     -3.814026      7.192749
  H      -0.019262     -4.249451      5.483855
  H      -0.334180     -5.515157      6.698428
  H      -2.232308     -3.214215      5.974558
  H      -3.882966     -4.076386      7.371626
  H      -2.396143     -4.114980      8.341292
  H      -1.305589     -6.402819      8.805397
  H      -1.627553     -8.855727      8.945691
  H      -4.737557    -10.630472      8.029068
  H      -3.093444    -10.796672      8.730293
  H      -5.407396     -8.485187      6.914715
  H      -5.070040     -6.030637      6.746491
  N      -4.650838     -2.909980      4.771454
  N      -5.103236     -1.809233      5.313866
  H      -4.593825     -1.464355      6.129269
  H      -6.119464     -1.689190      5.319718
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.736892544047
  N      -3.611954     -3.597837      2.211149
  C      -3.092831     -4.491129      1.166476
  C      -2.565454     -5.770431      1.791401
  N      -3.506997     -6.242778      2.836403
  C      -4.738093     -6.846700      2.274688
  C      -5.851571     -6.725227      3.299822
  N      -5.799507     -5.386640      3.899541
  Mo     -4.115921     -4.362188      3.949974
  N      -2.621287     -5.016498      5.044466
  C      -1.963725     -6.289656      4.736419
  C      -2.868371     -7.119536      3.849171
  H      -1.762050     -6.866602      5.651829
  H      -0.986483     -6.108797      4.252961
  H      -3.670978     -7.544322      4.466816
  H      -2.323884     -7.950540      3.370424
  H      -6.814662     -6.892039      2.793163
  H      -5.769078     -7.504625      4.078616
  H      -5.011259     -6.269783      1.380581
  H      -4.559244     -7.892438      1.972219
  H      -2.263711     -4.019073      0.617651
  H      -3.879968     -4.708179      0.421077
  H      -1.607117     -5.552345      2.282291
  H      -2.392775     -6.552248      1.032284
  C      -4.045453     -1.907529      0.405444
  C      -3.673235     -2.161656      1.866192
  C      -2.373913     -1.425180      2.301827
  C      -1.097593     -2.006680      1.757766
  C      -0.397442     -2.980135      2.489399
  C       0.756831     -3.572666      1.980530
  C       1.251360     -3.201771      0.722086
  C       2.502812     -3.814493      0.183127
  Cl      3.980711     -2.906897      0.754589
  C       0.566951     -2.218149     -0.005554
  C      -0.589272     -1.628196      0.505637
  C      -7.971456     -5.732593      5.084257
  C      -7.111778     -4.798183      4.232506
  C      -7.845500     -4.308110      2.952905
  C      -8.886024     -3.270347      3.273721
  C     -10.225977     -3.610572      3.506133
  C     -11.157260     -2.639137      3.874912
  C     -10.774907     -1.298704      4.016468
  C     -11.765722     -0.262635      4.435696
  Cl    -11.748004     -0.039220      6.249923
  C      -9.439990     -0.949224      3.766029
  C      -8.511434     -1.922087      3.400687
  C      -0.577941     -4.469272      6.408835
  C      -2.079118     -4.264493      6.206618
  C      -2.903920     -4.568428      7.495731
  C      -3.146909     -6.034715      7.724412
  C      -2.200888     -6.855311      8.357991
  C      -2.385080     -8.237083      8.425996
  C      -3.529950     -8.833298      7.879309
  C      -3.695914    -10.316665      7.883021
  Cl     -3.131778    -11.025714      6.290559
  C      -4.506515     -8.010644      7.300843
  C      -4.315205     -6.633259      7.224870
  H      -4.980093     -2.425869      0.145800
  H      -4.202565     -0.830345      0.254616
  H      -3.264177     -2.231568     -0.295481
  H      -4.473869     -1.728850      2.483270
  H      -2.473547     -0.369824      2.002968
  H      -2.339680     -1.453919      3.402107
  H      -0.773932     -3.276256      3.471261
  H       1.293563     -4.321276      2.569512
  H       2.540704     -3.779948     -0.911211
  H       2.643003     -4.845003      0.528419
  H       0.952168     -1.906491     -0.979458
  H      -1.101748     -0.857099     -0.074385
  H      -8.894630     -5.215514      5.380573
  H      -8.259367     -6.641961      4.537141
  H      -7.436801     -6.028689      5.998120
  H      -6.904304     -3.905646      4.837445
  H      -7.084610     -3.872952      2.286026
  H      -8.300126     -5.164872      2.430909
  H     -10.544873     -4.649634      3.393225
  H     -12.196825     -2.923203      4.055251
  H     -11.537624      0.724517      4.018718
  H     -12.793607     -0.545478      4.184256
  H      -9.132619      0.095781      3.855330
  H      -7.479106     -1.630853      3.181448
  H      -0.230499     -3.798340      7.206660
  H      -0.015972     -4.224890      5.495931
  H      -0.328612     -5.497240      6.703607
  H      -2.231866     -3.197131      5.990331
  H      -3.875640     -4.060342      7.393447
  H      -2.379426     -4.115026      8.350830
  H      -1.302012     -6.410182      8.790889
  H      -1.628260     -8.864471      8.902885
  H      -4.743409    -10.622875      7.978789
  H      -3.090089    -10.804640      8.653887
  H      -5.418159     -8.460361      6.898195
  H      -5.075866     -6.005118      6.756311
  N      -4.645276     -2.890469      4.771839
  N      -5.105250     -1.780145      5.301863
  H      -4.603410     -1.443258      6.127319
  H      -6.125786     -1.699442      5.351224
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.736984202234
  N      -3.604870     -3.604377      2.210660
  C      -3.093230     -4.505283      1.169052
  C      -2.568521     -5.783110      1.797760
  N      -3.507562     -6.243570      2.850429
  C      -4.739276     -6.852078      2.294652
  C      -5.851091     -6.720928      3.319547
  N      -5.798483     -5.378090      3.908760
  Mo     -4.112213     -4.356364      3.954019
  N      -2.617620     -5.009002      5.051688
  C      -1.959967     -6.282104      4.744696
  C      -2.864140     -7.117279      3.862357
  H      -1.755581     -6.855488      5.661631
  H      -0.984381     -6.099436      4.258693
  H      -3.663105     -7.546987      4.480978
  H      -2.316317     -7.944416      3.380714
  H      -6.814663     -6.890632      2.814658
  H      -5.768311     -7.493137      4.105329
  H      -5.010434     -6.283378      1.394875
  H      -4.559869     -7.900957      2.003816
  H      -2.264754     -4.038183      0.615330
  H      -3.885277     -4.722408      0.429034
  H      -1.606622     -5.568910      2.282671
  H      -2.406845     -6.571313      1.042973
  C      -4.037688     -1.926628      0.395086
  C      -3.663689     -2.171115      1.857120
  C      -2.365177     -1.428839      2.287925
  C      -1.085944     -2.007074      1.748156
  C      -0.377712     -2.966729      2.489448
  C       0.778905     -3.557179      1.985133
  C       1.268238     -3.197846      0.721309
  C       2.521652     -3.810029      0.186506
  Cl      3.996365     -2.890111      0.746157
  C       0.576786     -2.226242     -0.015224
  C      -0.581713     -1.638016      0.492000
  C      -7.966379     -5.721632      5.103034
  C      -7.109843     -4.790616      4.244291
  C      -7.846030     -4.305572      2.964576
  C      -8.892267     -3.273275      3.283855
  C     -10.231209     -3.619379      3.511337
  C     -11.167596     -2.652475      3.877766
  C     -10.791349     -1.310952      4.022465
  C     -11.787981     -0.279477      4.438599
  Cl    -11.774127     -0.051761      6.252297
  C      -9.457263     -0.955805      3.777347
  C      -8.523714     -1.924032      3.414028
  C      -0.574168     -4.463324      6.415627
  C      -2.076441     -4.260322      6.214552
  C      -2.898952     -4.567141      7.504802
  C      -3.152176     -6.032625      7.724258
  C      -2.210041     -6.864735      8.347626
  C      -2.400505     -8.246101      8.399971
  C      -3.548615     -8.829987      7.848137
  C      -3.720219    -10.312336      7.828320
  Cl     -3.178794    -10.994289      6.215941
  C      -4.523587     -7.995602      7.283991
  C      -4.325486     -6.618958      7.222969
  H      -4.970661     -2.449010      0.138562
  H      -4.198145     -0.850731      0.239447
  H      -3.256091     -2.251636     -0.304749
  H      -4.464279     -1.734425      2.471542
  H      -2.470440     -0.376933      1.979217
  H      -2.330184     -1.448093      3.388158
  H      -0.749688     -3.252773      3.475813
  H       1.321659     -4.295113      2.581831
  H       2.557963     -3.786751     -0.908073
  H       2.666880     -4.836128      0.542454
  H       0.958525     -1.922370     -0.992757
  H      -1.099893     -0.876200     -0.094837
  H      -8.885182     -5.200673      5.405356
  H      -8.261401     -6.630414      4.559142
  H      -7.426273     -6.018551      6.013102
  H      -6.901600     -3.894717      4.844590
  H      -7.086953     -3.866115      2.298731
  H      -8.294708     -5.165115      2.442246
  H     -10.545720     -4.659367      3.395999
  H     -12.206508     -2.941080      4.053718
  H     -11.564498      0.707884      4.019846
  H     -12.813930     -0.568268      4.186330
  H      -9.154098      0.089996      3.869452
  H      -7.491649     -1.628374      3.200651
  H      -0.227609     -3.791114      7.212588
  H      -0.012667     -4.219198      5.502470
  H      -0.323520     -5.490426      6.711573
  H      -2.230081     -3.192618      6.000818
  H      -3.866657     -4.049928      7.414049
  H      -2.362497     -4.125143      8.358472
  H      -1.308120     -6.428892      8.783188
  H      -1.645697     -8.882481      8.867676
  H      -4.767649    -10.616355      7.930773
  H      -3.107270    -10.816658      8.582690
  H      -5.438516     -8.436128      6.879187
  H      -5.084573     -5.981667      6.764492
  N      -4.635672     -2.879140      4.769487
  N      -5.094119     -1.758965      5.289051
  H      -4.585298     -1.406396      6.104208
  H      -6.113963     -1.683838      5.361536
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737024360823
  N      -3.597022     -3.590774      2.216080
  C      -3.083329     -4.488790      1.174635
  C      -2.558783     -5.766848      1.802923
  N      -3.499170     -6.227796      2.853534
  C      -4.727199     -6.838802      2.293475
  C      -5.841458     -6.710990      3.315643
  N      -5.794230     -5.369195      3.905038
  Mo     -4.110333     -4.343432      3.957461
  N      -2.617249     -4.995348      5.058616
  C      -1.956572     -6.265728      4.750614
  C      -2.856170     -7.101986      3.864518
  H      -1.752087     -6.837998      5.668129
  H      -0.980843     -6.078926      4.266386
  H      -3.654865     -7.538316      4.477965
  H      -2.303034     -7.923886      3.379463
  H      -6.804169     -6.881975      2.809332
  H      -5.758203     -7.483116      4.101424
  H      -4.995322     -6.271335      1.392393
  H      -4.542495     -7.887503      2.004813
  H      -2.254232     -4.017658      0.624990
  H      -3.873811     -4.704591      0.432576
  H      -1.597415     -5.554695      2.289132
  H      -2.398813     -6.555643      1.048180
  C      -4.022918     -1.902023      0.408548
  C      -3.647861     -2.156512      1.868633
  C      -2.341840     -1.429005      2.299190
  C      -1.072260     -2.020522      1.752926
  C      -0.377409     -2.996839      2.484188
  C       0.767378     -3.601853      1.970889
  C       1.257538     -3.241252      0.708095
  C       2.498047     -3.870673      0.163865
  Cl      3.989975     -2.980968      0.725267
  C       0.579426     -2.253378     -0.018317
  C      -0.567406     -1.651036      0.497437
  C      -7.960686     -5.723948      5.100127
  C      -7.106902     -4.788289      4.243765
  C      -7.844439     -4.303334      2.965248
  C      -8.898331     -3.279512      3.285943
  C     -10.236011     -3.634528      3.504346
  C     -11.179438     -2.675445      3.871940
  C     -10.811544     -1.333134      4.027187
  C     -11.815950     -0.309960      4.444329
  Cl    -11.809643     -0.090282      6.258623
  C      -9.478407     -0.969218      3.791530
  C      -8.537900     -1.929596      3.427039
  C      -0.575505     -4.441340      6.424414
  C      -2.078878     -4.246545      6.221506
  C      -2.902229     -4.556355      7.510849
  C      -3.156448     -6.021334      7.726610
  C      -2.217321     -6.856151      8.350082
  C      -2.407390     -8.237466      8.393867
  C      -3.551632     -8.818651      7.832150
  C      -3.721363    -10.300608      7.800604
  Cl     -3.184191    -10.968505      6.181178
  C      -4.524950     -7.981473      7.269551
  C      -4.327366     -6.604786      7.217858
  H      -4.958764     -2.417828      0.150753
  H      -4.178134     -0.824649      0.259231
  H      -3.244449     -2.226589     -0.294472
  H      -4.443700     -1.717211      2.487064
  H      -2.436285     -0.374851      1.994408
  H      -2.304536     -1.452305      3.398987
  H      -0.750727     -3.284798      3.469239
  H       1.300171     -4.353002      2.559311
  H       2.531307     -3.839431     -0.930451
  H       2.626798     -4.901753      0.511231
  H       0.962591     -1.947971     -0.994484
  H      -1.074929     -0.876343     -0.081222
  H      -8.879013     -5.205329      5.406876
  H      -8.256569     -6.629943      4.552676
  H      -7.418587     -6.024820      6.007296
  H      -6.901033     -3.892763      4.845537
  H      -7.087537     -3.855787      2.302615
  H      -8.285730     -5.163365      2.437899
  H     -10.544252     -4.675118      3.380545
  H     -12.217401     -2.970878      4.040211
  H     -11.597264      0.680610      4.031025
  H     -12.839172     -0.603782      4.187499
  H      -9.181415      0.077279      3.891818
  H      -7.506627     -1.626816      3.221788
  H      -0.232934     -3.764456      7.218856
  H      -0.014603     -4.198047      5.511454
  H      -0.319845     -5.465553      6.724919
  H      -2.237019     -3.179824      6.007126
  H      -3.868902     -4.037730      7.422268
  H      -2.365525     -4.117176      8.366008
  H      -1.318924     -6.422248      8.794031
  H      -1.655157     -8.875678      8.862571
  H      -4.767841    -10.607328      7.903412
  H      -3.105226    -10.810825      8.548113
  H      -5.437629     -8.419685      6.858035
  H      -5.084862     -5.965140      6.760468
  N      -4.636965     -2.867532      4.773855
  N      -5.096704     -1.745300      5.291739
  H      -4.587289     -1.394858      6.106512
  H      -6.115290     -1.682865      5.380222
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737047372681
  N      -3.595669     -3.591578      2.212459
  C      -3.083322     -4.489982      1.170394
  C      -2.559904     -5.768427      1.798881
  N      -3.499969     -6.227358      2.851339
  C      -4.728155     -6.840015      2.291874
  C      -5.843037     -6.710977      3.313350
  N      -5.795859     -5.368195      3.900891
  Mo     -4.111443     -4.343303      3.953716
  N      -2.618699     -4.993991      5.056692
  C      -1.957538     -6.264699      4.749538
  C      -2.855887     -7.101452      3.862470
  H      -1.753222     -6.836190      5.667604
  H      -0.981492     -6.078093      4.265715
  H      -3.654033     -7.539680      4.475337
  H      -2.301361     -7.922009      3.376859
  H      -6.805721     -6.882819      2.807276
  H      -5.759605     -7.482332      4.099885
  H      -4.996196     -6.274337      1.389614
  H      -4.542681     -7.889083      2.005299
  H      -2.254404     -4.019307      0.620213
  H      -3.874282     -4.705488      0.428747
  H      -1.597457     -5.557264      2.283423
  H      -2.402497     -6.558197      1.044676
  C      -4.016554     -1.901287      0.405046
  C      -3.643925     -2.156931      1.865597
  C      -2.337719     -1.430347      2.298246
  C      -1.067649     -2.021591      1.752884
  C      -0.374661     -2.999855      2.483508
  C       0.770845     -3.604393      1.971129
  C       1.263637     -3.241397      0.710051
  C       2.504729     -3.870619      0.166818
  Cl      3.996239     -2.983336      0.733132
  C       0.587564     -2.251420     -0.015549
  C      -0.559939     -1.649459      0.499256
  C      -7.959205     -5.723905      5.101452
  C      -7.107972     -4.788087      4.242769
  C      -7.849941     -4.304108      2.966307
  C      -8.903838     -3.281107      3.289853
  C     -10.241167     -3.636630      3.509624
  C     -11.184411     -2.678008      3.879240
  C     -10.816717     -1.335654      4.034948
  C     -11.820945     -0.312967      4.453967
  Cl    -11.812231     -0.094333      6.268355
  C      -9.483823     -0.971320      3.798321
  C      -8.543482     -1.931214      3.432041
  C      -0.578213     -4.441106      6.424293
  C      -2.081261     -4.245903      6.220257
  C      -2.904235     -4.555667      7.510356
  C      -3.157913     -6.020646      7.726447
  C      -2.220171     -6.854692      8.353052
  C      -2.410206     -8.236081      8.397624
  C      -3.552881     -8.818070      7.833321
  C      -3.722213    -10.300127      7.802467
  Cl     -3.185064    -10.968149      6.182977
  C      -4.524828     -7.981613      7.267226
  C      -4.327295     -6.604959      7.214811
  H      -4.951763     -2.417468      0.145371
  H      -4.172139     -0.823865      0.256245
  H      -3.236604     -2.224957     -0.296876
  H      -4.440017     -1.716762      2.483016
  H      -2.431304     -0.375738      1.994814
  H      -2.301915     -1.455027      3.398149
  H      -0.750352     -3.290019      3.467085
  H       1.302078     -4.357253      2.558905
  H       2.540143     -3.836977     -0.927393
  H       2.631916     -4.902626      0.512098
  H       0.972764     -1.944208     -0.990408
  H      -1.065871     -0.873099     -0.078683
  H      -8.876455     -5.205049      5.411176
  H      -8.257115     -6.629526      4.554321
  H      -7.414324     -6.025515      6.006882
  H      -6.901017     -3.892109      4.843343
  H      -7.095489     -3.855974      2.301172
  H      -8.292055     -5.164673      2.440450
  H     -10.549309     -4.677313      3.385841
  H     -12.222092     -2.973900      4.048786
  H     -11.603119      0.677939      4.040928
  H     -12.844449     -0.606946      4.198355
  H      -9.186845      0.075196      3.899217
  H      -7.512431     -1.627930      3.226091
  H      -0.235723     -3.762547      7.217354
  H      -0.016775     -4.200184      5.510924
  H      -0.323203     -5.464929      6.727363
  H      -2.239321     -3.179010      6.006332
  H      -3.870926     -4.036836      7.422077
  H      -2.367408     -4.116386      8.365318
  H      -1.322897     -6.420198      8.798956
  H      -1.658977     -8.873692      8.868867
  H      -4.768511    -10.607466      7.905604
  H      -3.105495    -10.809945      8.549799
  H      -5.436332     -8.420307      6.853394
  H      -5.083581     -5.965863      6.754748
  N      -4.637047     -2.866250      4.768730
  N      -5.094893     -1.742393      5.282285
  H      -4.580169     -1.376593      6.087117
  H      -6.113733     -1.665384      5.357928
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737065845197
  N      -3.593680     -3.598473      2.211684
  C      -3.086860     -4.498486      1.168663
  C      -2.565525     -5.777332      1.797665
  N      -3.504539     -6.231955      2.852942
  C      -4.733795     -6.845165      2.295889
  C      -5.848259     -6.712950      3.317397
  N      -5.798685     -5.369006      3.901211
  Mo     -4.113125     -4.346493      3.953537
  N      -2.620831     -4.998309      5.056710
  C      -1.961048     -6.269773      4.750734
  C      -2.860181     -7.105906      3.864130
  H      -1.756534     -6.839357      5.669986
  H      -0.984897     -6.085152      4.266049
  H      -3.658089     -7.544359      4.477124
  H      -2.305987     -7.926375      3.377977
  H      -6.811880     -6.884258      2.812877
  H      -5.765256     -7.483419      4.104942
  H      -5.002111     -6.282032      1.392116
  H      -4.548457     -7.894998      2.012043
  H      -2.259145     -4.029510      0.615451
  H      -3.880217     -4.713455      0.429337
  H      -1.601022     -5.568135      2.278832
  H      -2.413008     -6.569130      1.044518
  C      -4.014469     -1.910891      0.402453
  C      -3.642090     -2.163926      1.863522
  C      -2.337460     -1.433473      2.296679
  C      -1.064297     -2.016758      1.750399
  C      -0.365858     -2.991600      2.480329
  C       0.783409     -3.588813      1.967994
  C       1.274633     -3.221602      0.707603
  C       2.519237     -3.843370      0.163632
  Cl      4.005635     -2.949335      0.732408
  C       0.593552     -2.234124     -0.016908
  C      -0.557502     -1.639224      0.498019
  C      -7.958436     -5.718895      5.110200
  C      -7.109166     -4.786973      4.245419
  C      -7.856653     -4.308964      2.969668
  C      -8.908554     -3.283430      3.291897
  C     -10.245593     -3.636114      3.517170
  C     -11.186562     -2.674428      3.884793
  C     -10.816912     -1.331750      4.032401
  C     -11.818708     -0.305664      4.449199
  Cl    -11.802453     -0.076555      6.262136
  C      -9.484269     -0.970324      3.790016
  C      -8.546198     -1.933252      3.426164
  C      -0.579486     -4.449539      6.423405
  C      -2.081920     -4.251135      6.219657
  C      -2.904199     -4.559763      7.511022
  C      -3.158344     -6.024448      7.727550
  C      -2.222230     -6.858952      8.355795
  C      -2.413793     -8.240096      8.400724
  C      -3.555958     -8.821526      7.834710
  C      -3.726744    -10.303467      7.805876
  Cl     -3.195791    -10.973865      6.185271
  C      -4.526072     -7.984631      7.266282
  C      -4.327206     -6.608185      7.213768
  H      -4.947532     -2.431250      0.142969
  H      -4.174349     -0.834292      0.251928
  H      -3.232495     -2.232260     -0.298432
  H      -4.439125     -1.724212      2.479836
  H      -2.435016     -0.378219      1.996625
  H      -2.301814     -1.460156      3.396701
  H      -0.740728     -3.285659      3.463104
  H       1.318594     -4.339410      2.555301
  H       2.554828     -3.807362     -0.930547
  H       2.651809     -4.875530      0.506546
  H       0.977570     -1.923360     -0.991181
  H      -1.067273     -0.864502     -0.078883
  H      -8.874392     -5.198123      5.420704
  H      -8.259199     -6.625951      4.566817
  H      -7.411195     -6.018104      6.015147
  H      -6.899394     -3.888640      4.841175
  H      -7.105255     -3.864993      2.298144
  H      -8.301826     -5.171916      2.450249
  H     -10.555371     -4.677158      3.400092
  H     -12.224102     -2.968264      4.059137
  H     -11.601745      0.682688      4.029509
  H     -12.843527     -0.600129      4.199364
  H      -9.185761      0.076479      3.884141
  H      -7.515670     -1.631866      3.214387
  H      -0.234689     -3.769134      7.213897
  H      -0.017910     -4.213233      5.508684
  H      -0.326862     -5.473104      6.730143
  H      -2.238627     -3.184007      6.005756
  H      -3.870298     -4.039581      7.422775
  H      -2.367921     -4.120467      8.366337
  H      -1.325342     -6.425117      8.803388
  H      -1.663914     -8.878030      8.873822
  H      -4.772759    -10.610454      7.913299
  H      -3.107266    -10.813037      8.551136
  H      -5.437266     -8.422520      6.850699
  H      -5.082266     -5.968506      6.752547
  N      -4.634707     -2.865498      4.766554
  N      -5.085179     -1.739119      5.275643
  H      -4.565460     -1.376289      6.078319
  H      -6.103606     -1.662158      5.354854
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737079885727
  N      -3.592448     -3.594186      2.212958
  C      -3.083977     -4.493417      1.169632
  C      -2.562623     -5.772732      1.798281
  N      -3.502455     -6.227960      2.852771
  C      -4.730500     -6.842594      2.294075
  C      -5.846314     -6.711651      3.314551
  N      -5.798322     -5.367885      3.899531
  Mo     -4.114050     -4.342947      3.954294
  N      -2.621892     -4.994259      5.058389
  C      -1.960690     -6.265373      4.752169
  C      -2.857986     -7.102130      3.863975
  H      -1.756469     -6.835160      5.671289
  H      -0.984323     -6.079513      4.268486
  H      -3.656016     -7.542165      4.475678
  H      -2.302216     -7.921376      3.377667
  H      -6.809296     -6.883294      2.808998
  H      -5.763460     -7.482529      4.101686
  H      -4.998246     -6.279623      1.390042
  H      -4.543683     -7.892166      2.010420
  H      -2.255941     -4.023529      0.617692
  H      -3.876474     -4.708214      0.429371
  H      -1.598644     -5.563469      2.280513
  H      -2.409314     -6.564156      1.044998
  C      -4.008940     -1.903073      0.405497
  C      -3.637661     -2.159037      1.866320
  C      -2.330849     -1.433511      2.299929
  C      -1.060537     -2.020855      1.751419
  C      -0.366047     -3.001099      2.477926
  C       0.780480     -3.601580      1.963195
  C       1.272759     -3.232453      0.703780
  C       2.514759     -3.857375      0.157543
  Cl      4.004843     -2.971385      0.729238
  C       0.595282     -2.240241     -0.017565
  C      -0.553084     -1.642153      0.499673
  C      -7.957943     -5.722207      5.107863
  C      -7.109851     -4.788100      4.244184
  C      -7.857717     -4.309652      2.968971
  C      -8.910800     -3.285811      3.292515
  C     -10.247716     -3.640044      3.515964
  C     -11.189812     -2.679836      3.884634
  C     -10.821352     -1.337216      4.035542
  C     -11.824341     -0.312828      4.453545
  Cl    -11.808300     -0.085752      6.266739
  C      -9.488744     -0.974223      3.795249
  C      -8.549624     -1.935612      3.430063
  C      -0.580820     -4.444187      6.425914
  C      -2.083395     -4.246971      6.221575
  C      -2.905544     -4.556553      7.512701
  C      -3.159315     -6.021433      7.728069
  C      -2.223369     -6.856280      8.355995
  C      -2.414776     -8.237556      8.399626
  C      -3.556743     -8.818649      7.832968
  C      -3.727341    -10.300594      7.802963
  Cl     -3.201281    -10.969017      6.179855
  C      -4.526851     -7.981367      7.264987
  C      -4.328045     -6.604939      7.213589
  H      -4.943086     -2.420827      0.145035
  H      -4.166200     -0.825941      0.256395
  H      -3.227539     -2.225332     -0.295506
  H      -4.433352     -1.717645      2.483200
  H      -2.425018     -0.377492      2.001714
  H      -2.294528     -1.462380      3.399839
  H      -0.741659     -3.296452      3.459978
  H       1.312839     -4.356084      2.547894
  H       2.550349     -3.817703     -0.936469
  H       2.643148     -4.891211      0.496856
  H       0.979965     -1.928362     -0.991141
  H      -1.060127     -0.863949     -0.074812
  H      -8.874582     -5.203018      5.418823
  H      -8.257369     -6.628928      4.563344
  H      -7.410508     -6.021867      6.012453
  H      -6.901592     -3.889976      4.840867
  H      -7.106856     -3.863789      2.298203
  H      -8.301661     -5.172507      2.448454
  H     -10.556620     -4.680985      3.396385
  H     -12.227236     -2.974836      4.057242
  H     -11.608588      0.676218      4.034977
  H     -12.848756     -0.608275      4.203381
  H      -9.191064      0.072469      3.892228
  H      -7.519123     -1.632992      3.220286
  H      -0.236831     -3.763189      7.216202
  H      -0.018981     -4.207991      5.511436
  H      -0.327665     -5.467299      6.733233
  H      -2.240994     -3.179877      6.008207
  H      -3.871747     -4.036579      7.424801
  H      -2.369171     -4.117654      8.368062
  H      -1.326576     -6.422822      8.803920
  H      -1.664921     -8.875747      8.872251
  H      -4.772872    -10.608051      7.913248
  H      -3.105401    -10.810829      8.545650
  H      -5.437894     -8.418844      6.848856
  H      -5.083049     -5.964938      6.752766
  N      -4.636926     -2.862624      4.766447
  N      -5.087718     -1.734401      5.272353
  H      -4.566658     -1.368090      6.072614
  H      -6.106046     -1.658826      5.354154
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737092064213
  N      -3.593307     -3.590587      2.213295
  C      -3.084869     -4.489218      1.169067
  C      -2.563306     -5.769220      1.796668
  N      -3.503044     -6.224554      2.851205
  C      -4.730287     -6.840706      2.292059
  C      -5.846545     -6.710953      3.312459
  N      -5.799521     -5.367369      3.898364
  Mo     -4.116674     -4.339926      3.954472
  N      -2.623378     -4.990823      5.057654
  C      -1.961171     -6.261556      4.750498
  C      -2.857747     -7.098894      3.861895
  H      -1.756320     -6.831527      5.669290
  H      -0.985113     -6.074522      4.266743
  H      -3.655496     -7.540032      4.473165
  H      -2.301175     -7.917251      3.375084
  H      -6.809323     -6.882767      2.806630
  H      -5.763406     -7.482221      4.099158
  H      -4.998306     -6.277949      1.387981
  H      -4.542135     -7.890001      2.008407
  H      -2.257090     -4.018782      0.617253
  H      -3.877513     -4.703587      0.428867
  H      -1.599383     -5.560253      2.279106
  H      -2.410194     -6.560344      1.043128
  C      -4.004349     -1.896147      0.407341
  C      -3.635100     -2.154855      1.868191
  C      -2.326660     -1.434072      2.303608
  C      -1.058056     -2.024853      1.754847
  C      -0.367726     -3.009426      2.479456
  C       0.777342     -3.612369      1.964372
  C       1.272293     -3.241447      0.706537
  C       2.513106     -3.868524      0.160121
  Cl      4.005136     -2.989170      0.736913
  C       0.598683     -2.245440     -0.013076
  C      -0.548306     -1.644986      0.504440
  C      -7.957798     -5.724532      5.108489
  C      -7.111950     -4.789423      4.243621
  C      -7.861693     -4.313104      2.968838
  C      -8.914685     -3.289393      3.292946
  C     -10.251376     -3.643696      3.517284
  C     -11.193330     -2.683533      3.886420
  C     -10.824888     -1.340950      4.037145
  C     -11.827692     -0.316649      4.455657
  Cl    -11.808673     -0.087363      6.268560
  C      -9.492465     -0.977822      3.795971
  C      -8.553557     -1.939123      3.430171
  C      -0.581174     -4.439633      6.424028
  C      -2.084078     -4.243465      6.220512
  C      -2.905307     -4.554079      7.511871
  C      -3.158147     -6.019186      7.726804
  C      -2.221730     -6.853736      8.354221
  C      -2.412414     -8.235180      8.397264
  C      -3.554107     -8.816682      7.830751
  C      -3.723833    -10.298727      7.800812
  Cl     -3.204787    -10.966527      6.175127
  C      -4.524826     -7.979678      7.263305
  C      -4.326775     -6.603198      7.212515
  H      -4.939101     -2.411795      0.145219
  H      -4.159412     -0.818580      0.259415
  H      -3.222791     -2.218938     -0.293107
  H      -4.429967     -1.711872      2.485025
  H      -2.417377     -0.377295      2.007159
  H      -2.290994     -1.464969      3.403455
  H      -0.745238     -3.305887      3.460416
  H       1.306630     -4.369987      2.547664
  H       2.550340     -3.825352     -0.933667
  H       2.637733     -4.903847      0.496155
  H       0.985298     -1.932462     -0.985456
  H      -1.052365     -0.863950     -0.068688
  H      -8.875564     -5.207109      5.418932
  H      -8.255157     -6.632333      4.564772
  H      -7.409820     -6.022256      6.013258
  H      -6.904766     -3.890452      4.839477
  H      -7.112241     -3.867596      2.296364
  H      -8.306058     -5.176754      2.450144
  H     -10.560310     -4.684569      3.397873
  H     -12.230585     -2.978589      4.059498
  H     -11.613243      0.671973      4.035519
  H     -12.852308     -0.613006      4.207548
  H      -9.194809      0.068795      3.892922
  H      -7.523269     -1.636440      3.219832
  H      -0.237124     -3.757953      7.213660
  H      -0.019760     -4.203882      5.509283
  H      -0.327468     -5.462269      6.731937
  H      -2.242681     -3.176387      6.007834
  H      -3.871853     -4.034752      7.424551
  H      -2.368748     -4.115028      8.366979
  H      -1.324921     -6.420191      8.801791
  H      -1.662045     -8.873116      8.869265
  H      -4.768540    -10.607105      7.915838
  H      -3.098074    -10.808601      8.540469
  H      -5.435653     -8.417262      6.847057
  H      -5.082211     -5.963381      6.752170
  N      -4.639354     -2.859412      4.765658
  N      -5.086950     -1.727890      5.267971
  H      -4.561014     -1.357986      6.063280
  H      -6.104638     -1.653042      5.356777
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737102444601
  N      -3.592732     -3.589909      2.215654
  C      -3.084293     -4.488350      1.171089
  C      -2.562691     -5.768694      1.798137
  N      -3.502585     -6.223917      2.852521
  C      -4.729031     -6.841337      2.292792
  C      -5.845964     -6.712370      3.312662
  N      -5.799831     -5.368858      3.899026
  Mo     -4.118322     -4.339473      3.956609
  N      -2.624316     -4.989539      5.059475
  C      -1.961169     -6.259891      4.752175
  C      -2.857003     -7.097936      3.863430
  H      -1.756158     -6.829902      5.670897
  H      -0.985175     -6.071949      4.268670
  H      -3.654764     -7.539362      4.474515
  H      -2.299874     -7.916072      3.376910
  H      -6.808374     -6.884370      2.806221
  H      -5.763014     -7.483797      4.099208
  H      -4.997088     -6.278783      1.388580
  H      -4.539763     -7.890423      2.009168
  H      -2.256601     -4.017770      0.619296
  H      -3.876968     -4.702581      0.430884
  H      -1.598915     -5.559836      2.280879
  H      -2.409467     -6.559663      1.044506
  C      -4.002242     -1.894287      0.410164
  C      -3.633145     -2.153957      1.870897
  C      -2.323891     -1.435007      2.306293
  C      -1.056313     -2.025325      1.754541
  C      -0.365729     -3.012217      2.475667
  C       0.778462     -3.614339      1.957758
  C       1.272313     -3.240174      0.700453
  C       2.512386     -3.866090      0.151037
  Cl      4.005337     -2.989455      0.729598
  C       0.598323     -2.242059     -0.015801
  C      -0.547887     -1.642537      0.504526
  C      -7.957565     -5.726935      5.109831
  C      -7.113019     -4.791766      4.243746
  C      -7.863711     -4.317652      2.968750
  C      -8.915507     -3.292564      3.292490
  C     -10.252538     -3.645320      3.517033
  C     -11.193440     -2.684032      3.885905
  C     -10.823515     -1.341869      4.036259
  C     -11.825173     -0.316335      4.454452
  Cl    -11.804814     -0.085205      6.267147
  C      -9.490690     -0.980236      3.794905
  C      -8.552878     -1.942638      3.429337
  C      -0.583056     -4.438697      6.427900
  C      -2.085819     -4.242514      6.223026
  C      -2.908313     -4.554084      7.513250
  C      -3.160992     -6.019384      7.727385
  C      -2.224857     -6.853868      8.355169
  C      -2.415295     -8.235389      8.397757
  C      -3.556427     -8.817030      7.830471
  C      -3.725822    -10.299128      7.800863
  Cl     -3.210615    -10.967268      6.174123
  C      -4.526902     -7.980111      7.262442
  C      -4.329144     -6.603616      7.212162
  H      -4.937099     -2.409513      0.147683
  H      -4.156943     -0.816602      0.262753
  H      -3.220674     -2.216914     -0.290319
  H      -4.427491     -1.710205      2.487904
  H      -2.414353     -0.377526      2.012250
  H      -2.286758     -1.468281      3.406026
  H      -0.742253     -3.311058      3.456253
  H       1.307920     -4.373834      2.538432
  H       2.548687     -3.819312     -0.942632
  H       2.636741     -4.902597      0.483501
  H       0.983987     -1.926701     -0.987784
  H      -1.052374     -0.859931     -0.066065
  H      -8.876749     -5.210888      5.418404
  H      -8.252417     -6.636353      4.567450
  H      -7.409924     -6.021907      6.015653
  H      -6.906508     -3.891835      4.838421
  H      -7.114922     -3.873916      2.294397
  H      -8.309565     -5.181900      2.452384
  H     -10.562618     -4.685866      3.397800
  H     -12.231022     -2.977900      4.059002
  H     -11.610214      0.671683      4.033159
  H     -12.850169     -0.612124      4.207242
  H      -9.191938      0.066071      3.891701
  H      -7.522201     -1.641235      3.219145
  H      -0.239775     -3.757133      7.217973
  H      -0.020428     -4.203007      5.513931
  H      -0.329911     -5.461370      6.736027
  H      -2.244443     -3.175299      6.010968
  H      -3.874976     -4.035150      7.425011
  H      -2.372816     -4.115104      8.369072
  H      -1.328288     -6.420394      8.803241
  H      -1.665048     -8.873271      8.870021
  H      -4.770136    -10.607846      7.918547
  H      -3.098108    -10.808522      8.539187
  H      -5.437305     -8.417695      6.845320
  H      -5.084427     -5.963826      6.751491
  N      -4.640926     -2.858066      4.766043
  N      -5.083958     -1.723000      5.264668
  H      -4.553636     -1.350635      6.055872
  H      -6.101015     -1.646709      5.358785
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737112681034
  N      -3.595139     -3.589702      2.214410
  C      -3.088129     -4.488008      1.169048
  C      -2.566123     -5.768819      1.794832
  N      -3.505096     -6.224039      2.849887
  C      -4.731522     -6.842180      2.290873
  C      -5.847974     -6.713952      3.311412
  N      -5.801896     -5.370611      3.898174
  Mo     -4.121521     -4.339863      3.955427
  N      -2.625308     -4.988817      5.055981
  C      -1.962045     -6.258947      4.748154
  C      -2.858606     -7.097561      3.860686
  H      -1.756003     -6.828976      5.666665
  H      -0.986632     -6.070470      4.263696
  H      -3.655922     -7.538286      4.472826
  H      -2.302045     -7.916173      3.374292
  H      -6.810580     -6.885975      2.805341
  H      -5.764528     -7.485491      4.097766
  H      -5.000502     -6.279457      1.387043
  H      -4.541777     -7.891033      2.006698
  H      -2.260962     -4.017584      0.616347
  H      -3.881735     -4.701797      0.429699
  H      -1.601970     -5.560358      2.276894
  H      -2.413653     -6.559459      1.040728
  C      -4.001252     -1.892979      0.409161
  C      -3.634036     -2.153609      1.870210
  C      -2.324972     -1.435850      2.307916
  C      -1.056579     -2.026281      1.758052
  C      -0.367526     -3.013751      2.479753
  C       0.777608     -3.615546      1.963664
  C       1.274042     -3.240359      0.707683
  C       2.515174     -3.865857      0.160170
  Cl      4.007046     -2.990498      0.743351
  C       0.601623     -2.241602     -0.009057
  C      -0.545604     -1.642472      0.509437
  C      -7.957957     -5.728391      5.111708
  C      -7.115328     -4.793738      4.243276
  C      -7.868208     -4.322314      2.968591
  C      -8.918133     -3.295341      3.292699
  C     -10.255348     -3.646282      3.518728
  C     -11.194681     -2.683703      3.888119
  C     -10.822911     -1.341997      4.037387
  C     -11.822822     -0.314959      4.456000
  Cl    -11.800116     -0.082407      6.268499
  C      -9.489866     -0.982132      3.794484
  C      -8.553626     -1.945836      3.428542
  C      -0.582951     -4.437616      6.422653
  C      -2.085897     -4.241626      6.219077
  C      -2.907662     -4.553478      7.509543
  C      -3.159430     -6.018822      7.724687
  C      -2.222163     -6.852460      8.351792
  C      -2.412147     -8.233990      8.395958
  C      -3.553832     -8.816521      7.830858
  C      -3.722921    -10.298721      7.803817
  Cl     -3.212994    -10.969665      6.176759
  C      -4.525201     -7.980410      7.263161
  C      -4.327966     -6.603943      7.211441
  H      -4.935750     -2.407977      0.145088
  H      -4.155666     -0.815194      0.262219
  H      -3.218736     -2.215176     -0.290429
  H      -4.428898     -1.709520      2.486315
  H      -2.414402     -0.378105      2.014440
  H      -2.289353     -1.469811      3.407665
  H      -0.746001     -3.313360      3.459372
  H       1.305716     -4.375645      2.544740
  H       2.553851     -3.817508     -0.933340
  H       2.638537     -4.902864      0.491412
  H       0.989325     -1.925374     -0.979930
  H      -1.048810     -0.859304     -0.061478
  H      -8.878622     -5.213798      5.418330
  H      -8.250177     -6.640016      4.571613
  H      -7.410210     -6.019607      6.018645
  H      -6.908439     -3.892696      4.836124
  H      -7.120731     -3.881161      2.291124
  H      -8.316736     -5.187202      2.455706
  H     -10.566756     -4.686492      3.400157
  H     -12.232433     -2.976194      4.062412
  H     -11.607196      0.672479      4.033704
  H     -12.848440     -0.609722      4.210182
  H      -9.189871      0.063878      3.890468
  H      -7.522710     -1.645995      3.217461
  H      -0.239125     -3.756186      7.212598
  H      -0.020851     -4.201774      5.508441
  H      -0.329649     -5.460338      6.730425
  H      -2.244766     -3.174384      6.007200
  H      -3.874788     -4.035467      7.421303
  H      -2.372188     -4.113700      8.365006
  H      -1.325112     -6.418440      8.798325
  H      -1.661112     -8.871203      8.867843
  H      -4.766768    -10.607479      7.925519
  H      -3.092704    -10.806503      8.541112
  H      -5.435972     -8.418551      6.847466
  H      -5.084059     -5.964804      6.751209
  N      -4.642502     -2.857144      4.763686
  N      -5.077420     -1.717552      5.259225
  H      -4.541320     -1.344285      6.046032
  H      -6.093479     -1.636658      5.359362
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737119994031
  N      -3.594703     -3.590430      2.216950
  C      -3.088313     -4.488569      1.171327
  C      -2.566000     -5.769456      1.796440
  N      -3.504528     -6.225139      2.851636
  C      -4.730968     -6.843428      2.292862
  C      -5.847390     -6.715653      3.313408
  N      -5.801587     -5.372319      3.900047
  Mo     -4.121728     -4.341440      3.957584
  N      -2.624580     -4.989339      5.057386
  C      -1.961141     -6.259205      4.749682
  C      -2.857852     -7.098091      3.862773
  H      -1.754925     -6.829345      5.668127
  H      -0.985816     -6.070410      4.265114
  H      -3.655068     -7.538158      4.475545
  H      -2.301591     -7.917202      3.376840
  H      -6.809921     -6.887887      2.807230
  H      -5.763861     -7.487051      4.099890
  H      -5.000275     -6.280434      1.389278
  H      -4.541052     -7.892150      2.008254
  H      -2.261275     -4.018212      0.618352
  H      -3.882253     -4.702135      0.432246
  H      -1.601619     -5.561110      2.278107
  H      -2.413756     -6.559733      1.041881
  C      -4.002262     -1.893494      0.412232
  C      -3.633847     -2.154384      1.872957
  C      -2.324651     -1.436171      2.309804
  C      -1.056480     -2.024673      1.757238
  C      -0.365795     -3.012947      2.476218
  C       0.778928     -3.613181      1.957445
  C       1.273346     -3.235538      0.701406
  C       2.513890     -3.859659      0.150965
  Cl      4.006376     -2.985160      0.733885
  C       0.599432     -2.235781     -0.012550
  C      -0.547418     -1.638243      0.508641
  C      -7.957630     -5.728173      5.114008
  C      -7.115073     -4.794747      4.244299
  C      -7.868198     -4.325267      2.968972
  C      -8.917231     -3.296862      3.291833
  C     -10.254840     -3.646624      3.517424
  C     -11.193675     -2.683083      3.885580
  C     -10.820979     -1.341508      4.033703
  C     -11.820313     -0.313278      4.450830
  Cl    -11.799175     -0.079705      6.263231
  C      -9.487531     -0.982844      3.791107
  C      -8.551754     -1.947534      3.426638
  C      -0.583821     -4.439018      6.426528
  C      -2.086490     -4.242667      6.221487
  C      -2.909756     -4.555004      7.510836
  C      -3.161841     -6.020424      7.725479
  C      -2.224855     -6.854236      8.352847
  C      -2.415022     -8.235721      8.396994
  C      -3.556608     -8.818106      7.831462
  C      -3.725986    -10.300308      7.804519
  Cl     -3.214596    -10.971802      6.178352
  C      -4.527564     -7.981870      7.263307
  C      -4.330157     -6.605392      7.211657
  H      -4.936772     -2.408793      0.148635
  H      -4.157231     -0.815678      0.265871
  H      -3.220104     -2.215066     -0.288130
  H      -4.428503     -1.710592      2.489546
  H      -2.415323     -0.378131      2.017655
  H      -2.287292     -1.471388      3.409477
  H      -0.742836     -3.314707      3.455737
  H       1.308165     -4.374201      2.536383
  H       2.551075     -3.809144     -0.942519
  H       2.637907     -4.897307      0.480032
  H       0.985635     -1.917534     -0.983407
  H      -1.051854     -0.854279     -0.060175
  H      -8.879209     -5.213859      5.418477
  H      -8.248287     -6.641412      4.575702
  H      -7.410555     -6.016712      6.022260
  H      -6.907667     -3.892899      4.835709
  H      -7.120788     -3.886197      2.290032
  H      -8.318162     -5.190668      2.458180
  H     -10.566822     -4.686792      3.399564
  H     -12.231735     -2.974689      4.059782
  H     -11.603332      0.673756      4.028214
  H     -12.846005     -0.607178      4.204189
  H      -9.186985      0.063154      3.886096
  H      -7.520434     -1.648737      3.215856
  H      -0.240865     -3.758521      7.217688
  H      -0.020597     -4.202116      5.513250
  H      -0.330950     -5.462194      6.733409
  H      -2.244850     -3.175280      6.009776
  H      -3.876858     -4.037073      7.421610
  H      -2.375255     -4.115528      8.367118
  H      -1.327936     -6.420321      8.799877
  H      -1.664269     -8.873070      8.869241
  H      -4.770102    -10.608650      7.925269
  H      -3.096759    -10.807922      8.542820
  H      -5.438229     -8.419982      6.847212
  H      -5.086004     -5.966180      6.751088
  N      -4.641822     -2.858017      4.765313
  N      -5.070228     -1.715338      5.259098
  H      -4.531268     -1.342917      6.044455
  H      -6.085742     -1.629078      5.361074
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737125552932
  N      -3.595483     -3.591474      2.217001
  C      -3.089591     -4.489557      1.171265
  C      -2.566861     -5.770326      1.796012
  N      -3.504820     -6.226597      2.851400
  C      -4.731639     -6.844534      2.293176
  C      -5.847743     -6.716892      3.314025
  N      -5.801912     -5.373494      3.900338
  Mo     -4.122109     -4.343170      3.957390
  N      -2.624022     -4.990042      5.056434
  C      -1.960815     -6.259903      4.749016
  C      -2.858007     -7.098936      3.862826
  H      -1.754298     -6.829947      5.667478
  H      -0.985633     -6.071226      4.264037
  H      -3.655042     -7.538240      4.476378
  H      -2.302224     -7.918623      3.377281
  H      -6.810408     -6.889376      2.808172
  H      -5.763805     -7.488023      4.100718
  H      -5.001280     -6.281259      1.389865
  H      -4.542031     -7.893242      2.008232
  H      -2.262719     -4.019215      0.617996
  H      -3.883832     -4.703071      0.432476
  H      -1.602203     -5.561983      2.277117
  H      -2.414892     -6.560288      1.041020
  C      -4.003875     -1.894682      0.412524
  C      -3.635140     -2.155561      1.873181
  C      -2.326346     -1.436303      2.310001
  C      -1.057620     -2.023992      1.757855
  C      -0.366644     -3.011880      2.477112
  C       0.778489     -3.611614      1.958658
  C       1.273040     -3.233868      0.702699
  C       2.513819     -3.857829      0.152587
  Cl      4.006046     -2.983232      0.736020
  C       0.598986     -2.234275     -0.011406
  C      -0.548243     -1.637188      0.509481
  C      -7.958135     -5.727920      5.114344
  C      -7.115045     -4.795066      4.244641
  C      -7.867896     -4.325330      2.969236
  C      -8.916663     -3.296525      3.291906
  C     -10.254691     -3.645957      3.515682
  C     -11.193602     -2.682334      3.883456
  C     -10.820514     -1.340981      4.032861
  C     -11.819878     -0.312578      4.449537
  Cl    -11.801956     -0.081496      6.262277
  C      -9.486615     -0.982726      3.792161
  C      -8.550730     -1.947501      3.428187
  C      -0.583562     -4.439341      6.425450
  C      -2.086240     -4.243177      6.220555
  C      -2.909356     -4.555165      7.510085
  C      -3.161467     -6.020533      7.725133
  C      -2.224114     -6.854394      8.352032
  C      -2.414405     -8.235813      8.396590
  C      -3.556522     -8.818136      7.831855
  C      -3.726172    -10.300346      7.804808
  Cl     -3.212443    -10.971820      6.179551
  C      -4.527725     -7.981864      7.264255
  C      -4.330147     -6.605376      7.212167
  H      -4.938338     -2.410178      0.149044
  H      -4.159157     -0.816852      0.266467
  H      -3.221815     -2.215928     -0.288149
  H      -4.430025     -1.712247      2.489784
  H      -2.417670     -0.378461      2.017329
  H      -2.289098     -1.471044      3.409702
  H      -0.743941     -3.313944      3.456461
  H       1.307896     -4.372428      2.537765
  H       2.551409     -3.807261     -0.940888
  H       2.637810     -4.895475      0.481707
  H       0.985368     -1.915823     -0.982145
  H      -1.052746     -0.853315     -0.059450
  H      -8.879775     -5.213357      5.418249
  H      -8.248720     -6.641432      4.576419
  H      -7.411415     -6.016061      6.022998
  H      -6.906637     -3.893344      4.835829
  H      -7.120148     -3.886728      2.290326
  H      -8.318400     -5.190472      2.458451
  H     -10.566811     -4.685986      3.396743
  H     -12.231972     -2.973662      4.056400
  H     -11.601353      0.674894      4.028718
  H     -12.845357     -0.605345      4.200636
  H      -9.185855      0.063146      3.888173
  H      -7.518936     -1.649065      3.219112
  H      -0.240788     -3.759401      7.217179
  H      -0.020608     -4.201357      5.512244
  H      -0.330202     -5.462722      6.731401
  H      -2.244484     -3.175858      6.008341
  H      -3.876483     -4.037248      7.420907
  H      -2.374712     -4.115679      8.366286
  H      -1.326954     -6.420419      8.798601
  H      -1.663476     -8.873204      8.868542
  H      -4.770610    -10.608262      7.923984
  H      -3.098317    -10.808084      8.544220
  H      -5.438774     -8.420038      6.848977
  H      -5.086238     -5.966188      6.751979
  N      -4.641021     -2.859273      4.765052
  N      -5.063525     -1.713676      5.257086
  H      -4.523373     -1.343428      6.042792
  H      -6.078648     -1.622110      5.359350
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737129929973
  N      -3.595709     -3.591988      2.217995
  C      -3.090019     -4.489878      1.172053
  C      -2.566859     -5.770549      1.796503
  N      -3.504326     -6.227484      2.851977
  C      -4.731612     -6.844891      2.294308
  C      -5.847352     -6.717287      3.315550
  N      -5.801492     -5.373778      3.901500
  Mo     -4.121432     -4.344358      3.958134
  N      -2.622781     -4.990713      5.056696
  C      -1.959874     -6.260650      4.749290
  C      -2.857419     -7.099551      3.863379
  H      -1.753079     -6.830693      5.667677
  H      -0.984802     -6.072178      4.263963
  H      -3.654284     -7.538617      4.477344
  H      -2.301907     -7.919464      3.377889
  H      -6.810182     -6.890049      2.810110
  H      -5.762911     -7.488192      4.102409
  H      -5.001501     -6.281399      1.391210
  H      -4.542479     -7.893640      2.009157
  H      -2.263331     -4.019320      0.618675
  H      -3.884409     -4.703388      0.433428
  H      -1.601979     -5.562183      2.277158
  H      -2.415086     -6.560185      1.041091
  C      -4.005683     -1.895044      0.414163
  C      -3.636040     -2.156130      1.874564
  C      -2.327253     -1.436198      2.310626
  C      -1.058609     -2.023777      1.758242
  C      -0.367396     -3.011556      2.477512
  C       0.777620     -3.611357      1.958820
  C       1.271800     -3.233851      0.702630
  C       2.512365     -3.858081      0.152333
  Cl      4.004884     -2.983708      0.735406
  C       0.597544     -2.234332     -0.011454
  C      -0.549531     -1.637123      0.509676
  C      -7.958417     -5.726967      5.114708
  C      -7.114276     -4.794491      4.245698
  C      -7.866160     -4.324023      2.970003
  C      -8.915859     -3.295959      3.292037
  C     -10.254027     -3.646261      3.513798
  C     -11.194007     -2.683296      3.880640
  C     -10.821864     -1.341738      4.031000
  C     -11.822368     -0.314008      4.446635
  Cl    -11.808022     -0.084564      6.259605
  C      -9.487822     -0.982689      3.792358
  C      -8.550835     -1.946811      3.429380
  C      -0.582203     -4.439894      6.425234
  C      -2.084926     -4.243707      6.220652
  C      -2.907601     -4.555101      7.510666
  C      -3.160607     -6.020355      7.725465
  C      -2.223379     -6.855214      8.351372
  C      -2.414549     -8.236509      8.395296
  C      -3.557530     -8.817719      7.830962
  C      -3.728182    -10.299810      7.802344
  Cl     -3.211767    -10.969692      6.177313
  C      -4.528642     -7.980472      7.264703
  C      -4.330113     -6.604042      7.213128
  H      -4.940439     -2.410355      0.151282
  H      -4.160918     -0.817151      0.268461
  H      -3.224218     -2.216310     -0.287184
  H      -4.430660     -1.713149      2.491717
  H      -2.419025     -0.378573      2.017358
  H      -2.289674     -1.470371      3.410339
  H      -0.744481     -3.313514      3.456979
  H       1.307285     -4.371997      2.537948
  H       2.549854     -3.807633     -0.941155
  H       2.636188     -4.895712      0.481579
  H       0.983638     -1.916067     -0.982381
  H      -1.054169     -0.853318     -0.059254
  H      -8.879559     -5.211630      5.418824
  H      -8.249931     -6.639959      4.576394
  H      -7.412000     -6.016048      6.023287
  H      -6.905176     -3.893122      4.837156
  H      -7.117793     -3.884686      2.292220
  H      -8.315691     -5.189028      2.458089
  H     -10.565311     -4.686470      3.394162
  H     -12.232448     -2.975266      4.052131
  H     -11.603293      0.673914      4.027150
  H     -12.847298     -0.606829      4.195530
  H      -9.187796      0.063342      3.889102
  H      -7.518914     -1.647696      3.221845
  H      -0.239374     -3.760387      7.217314
  H      -0.019712     -4.201109      5.511916
  H      -0.328382     -5.463399      6.730430
  H      -2.242977     -3.176453      6.007957
  H      -3.874381     -4.036403      7.422163
  H      -2.372163     -4.116279      8.366690
  H      -1.325686     -6.421967      8.797609
  H      -1.663741     -8.874693      8.866375
  H      -4.773109    -10.606954      7.919212
  H      -3.102185    -10.808879      8.542426
  H      -5.440381     -8.417905      6.850117
  H      -5.086155     -5.964116      6.753888
  N      -4.639022     -2.860252      4.765991
  N      -5.056614     -1.711647      5.255532
  H      -4.515247     -1.342637      6.041132
  H      -6.071395     -1.615920      5.358419
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737132956945
  N      -3.596153     -3.592535      2.218712
  C      -3.090134     -4.490204      1.172685
  C      -2.566583     -5.770690      1.797148
  N      -3.503934     -6.228058      2.852433
  C      -4.731438     -6.845123      2.294913
  C      -5.847067     -6.717567      3.316329
  N      -5.801353     -5.373993      3.902129
  Mo     -4.121141     -4.345125      3.958749
  N      -2.622385     -4.991261      5.057314
  C      -1.959597     -6.261294      4.749868
  C      -2.857119     -7.100069      3.863792
  H      -1.752695     -6.831326      5.668210
  H      -0.984528     -6.072990      4.264450
  H      -3.653960     -7.539348      4.477667
  H      -2.301505     -7.919925      3.378312
  H      -6.809952     -6.890593      2.811109
  H      -5.762262     -7.488413      4.103203
  H      -5.001371     -6.281574      1.391866
  H      -4.542615     -7.893929      2.009727
  H      -2.263609     -4.019268      0.619386
  H      -3.884407     -4.703951      0.434012
  H      -1.601747     -5.562086      2.277803
  H      -2.414560     -6.560138      1.041571
  C      -4.007361     -1.895628      0.415228
  C      -3.637134     -2.156700      1.875484
  C      -2.328337     -1.436328      2.310949
  C      -1.059802     -2.024155      1.758644
  C      -0.368460     -3.011616      2.478321
  C       0.776517     -3.611653      1.959756
  C       1.270530     -3.234737      0.703305
  C       2.511098     -3.859144      0.153225
  Cl      4.003633     -2.984591      0.736062
  C       0.596099     -2.235625     -0.011214
  C      -0.550924     -1.638158      0.509781
  C      -7.959316     -5.726971      5.113700
  C      -7.113951     -4.794219      4.246188
  C      -7.864366     -4.322020      2.970324
  C      -8.915016     -3.294917      3.292136
  C     -10.253326     -3.645976      3.511983
  C     -11.194153     -2.683668      3.878443
  C     -10.822735     -1.342057      4.030450
  C     -11.824187     -0.315101      4.445730
  Cl    -11.812440     -0.087566      6.258969
  C      -9.488537     -0.982288      3.793849
  C      -8.550703     -1.945745      3.431167
  C      -0.581407     -4.439981      6.425121
  C      -2.084227     -4.243931      6.220878
  C      -2.906360     -4.554790      7.511462
  C      -3.159848     -6.019989      7.726085
  C      -2.222589     -6.855457      8.351213
  C      -2.414055     -8.236733      8.394334
  C      -3.557426     -8.817298      7.830050
  C      -3.728283    -10.299328      7.799736
  Cl     -3.209295    -10.967224      6.174576
  C      -4.528714     -7.979470      7.264955
  C      -4.329851     -6.603022      7.214102
  H      -4.942400     -2.410724      0.152870
  H      -4.162393     -0.817710      0.269489
  H      -3.226351     -2.217222     -0.286470
  H      -4.431497     -1.713837      2.493034
  H      -2.420329     -0.378898      2.017093
  H      -2.290678     -1.469892      3.410680
  H      -0.745393     -3.313044      3.458009
  H       1.306378     -4.371897      2.539229
  H       2.548661     -3.809028     -0.940276
  H       2.634892     -4.896677      0.482792
  H       0.982007     -1.917900     -0.982395
  H      -1.055697     -0.854697     -0.059509
  H      -8.879708     -5.210823      5.418701
  H      -8.252194     -6.638727      4.574033
  H      -7.413189     -6.018194      6.021780
  H      -6.904588     -3.893566      4.838673
  H      -7.115133     -3.881236      2.294423
  H      -8.312433     -5.186557      2.456301
  H     -10.564054     -4.686218      3.391180
  H     -12.232706     -2.976182      4.048350
  H     -11.604839      0.673325      4.027577
  H     -12.848672     -0.607995      4.192899
  H      -9.188956      0.063743      3.891994
  H      -7.518631     -1.645986      3.225284
  H      -0.238471     -3.760465      7.217147
  H      -0.019369     -4.200978      5.511561
  H      -0.327168     -5.463417      6.730148
  H      -2.242307     -3.176768      6.007785
  H      -3.872894     -4.035520      7.423609
  H      -2.370229     -4.116319      8.367205
  H      -1.324595     -6.422607      8.797231
  H      -1.663165     -8.875405      8.864629
  H      -4.773452    -10.606396      7.914570
  H      -3.103547    -10.809524      8.540108
  H      -5.440807     -8.416488      6.850712
  H      -5.085990     -5.962644      6.755652
  N      -4.637815     -2.860555      4.766009
  N      -5.051979     -1.708714      5.251474
  H      -4.509417     -1.339410      6.036200
  H      -6.066480     -1.610843      5.355598
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737134208105
  N      -3.596710     -3.592697      2.219560
  C      -3.090326     -4.489998      1.173309
  C      -2.566392     -5.770403      1.797670
  N      -3.503691     -6.228025      2.852793
  C      -4.731329     -6.844885      2.295334
  C      -5.846766     -6.717547      3.317047
  N      -5.801151     -5.374044      3.903026
  Mo     -4.120820     -4.345447      3.959668
  N      -2.622126     -4.991839      5.058155
  C      -1.959420     -6.261897      4.750284
  C      -2.856886     -7.100372      3.863839
  H      -1.752446     -6.832127      5.668469
  H      -0.984357     -6.073627      4.264857
  H      -3.653715     -7.540164      4.477377
  H      -2.301097     -7.919951      3.378089
  H      -6.809717     -6.890696      2.812006
  H      -5.761663     -7.488580      4.103708
  H      -5.001401     -6.281229      1.392402
  H      -4.542690     -7.893678      2.009966
  H      -2.264013     -4.018624      0.620077
  H      -3.884504     -4.703947      0.434602
  H      -1.601691     -5.561530      2.278496
  H      -2.413996     -6.559719      1.042034
  C      -4.008945     -1.895645      0.416451
  C      -3.638213     -2.156795      1.876557
  C      -2.329337     -1.436349      2.311617
  C      -1.060967     -2.024444      1.759246
  C      -0.369399     -3.011585      2.479197
  C       0.775523     -3.611772      1.960648
  C       1.269256     -3.235332      0.703930
  C       2.509874     -3.859670      0.153905
  Cl      4.002315     -2.984678      0.736369
  C       0.594523     -2.236671     -0.010929
  C      -0.552455     -1.639060      0.510042
  C      -7.959980     -5.727013      5.113085
  C      -7.113742     -4.794019      4.246657
  C      -7.862928     -4.320800      2.970483
  C      -8.914353     -3.294422      3.291849
  C     -10.252515     -3.646068      3.511704
  C     -11.193832     -2.684080      3.877773
  C     -10.823118     -1.342224      4.029459
  C     -11.825162     -0.315692      4.444339
  Cl    -11.813434     -0.087371      6.257494
  C      -9.489090     -0.981848      3.792846
  C      -8.550774     -1.944992      3.430480
  C      -0.580460     -4.440687      6.425095
  C      -2.083343     -4.244438      6.221323
  C      -2.905027     -4.555029      7.512323
  C      -3.158979     -6.020185      7.726651
  C      -2.221762     -6.856171      8.351148
  C      -2.413558     -8.237438      8.393650
  C      -3.557242     -8.817433      7.829456
  C      -3.728359    -10.299376      7.798163
  Cl     -3.208166    -10.966229      6.172760
  C      -4.528604     -7.979092      7.265198
  C      -4.329406     -6.602669      7.214917
  H      -4.944180     -2.410582      0.154484
  H      -4.163828     -0.817724      0.270628
  H      -3.228264     -2.217496     -0.285471
  H      -4.432306     -1.713985      2.494478
  H      -2.421394     -0.378969      2.017612
  H      -2.291557     -1.469706      3.411346
  H      -0.746036     -3.312508      3.459149
  H       1.305614     -4.371664      2.540351
  H       2.547319     -3.809822     -0.939610
  H       2.633904     -4.897100      0.483697
  H       0.980157     -1.919400     -0.982361
  H      -1.057475     -0.855967     -0.059523
  H      -8.879738     -5.210208      5.418858
  H      -8.253978     -6.637749      4.572316
  H      -7.414021     -6.019961      6.020690
  H      -6.904571     -3.893790      4.839909
  H      -7.113067     -3.878933      2.295989
  H      -8.309627     -5.185194      2.455002
  H     -10.562803     -4.686475      3.391247
  H     -12.232269     -2.977039      4.047588
  H     -11.606433      0.672668      4.025717
  H     -12.849478     -0.609321      4.191683
  H      -9.189930      0.064314      3.890770
  H      -7.518889     -1.644700      3.224474
  H      -0.237124     -3.761015      7.216809
  H      -0.018728     -4.202067      5.511251
  H      -0.326273     -5.464057      6.730309
  H      -2.241399     -3.177273      6.008266
  H      -3.871333     -4.035253      7.425037
  H      -2.368304     -4.116861      8.367835
  H      -1.323486     -6.423721      8.796954
  H      -1.662640     -8.876521      8.863336
  H      -4.773647    -10.606391      7.911934
  H      -3.104218    -10.810336      8.538500
  H      -5.440984     -8.415677      6.851163
  H      -5.085576     -5.961874      6.757095
  N      -4.636907     -2.860345      4.766122
  N      -5.049421     -1.705979      5.247629
  H      -4.505463     -1.334903      6.030552
  H      -6.063710     -1.607651      5.353287
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655536-GpXh/orca E -7204.737134865029
  N      -3.597388     -3.592969      2.219892
  C      -3.090556     -4.489993      1.173600
  C      -2.566385     -5.770282      1.798014
  N      -3.503822     -6.227902      2.852956
  C      -4.731388     -6.844782      2.295310
  C      -5.846785     -6.717718      3.317120
  N      -5.801292     -5.374357      3.903418
  Mo     -4.120992     -4.345657      3.960191
  N      -2.622574     -4.992327      5.058814
  C      -1.959817     -6.262327      4.750655
  C      -2.857090     -7.100599      3.863822
  H      -1.752990     -6.832766      5.668744
  H      -0.984677     -6.073989      4.265439
  H      -3.653989     -7.540832      4.476950
  H      -2.301080     -7.919908      3.377871
  H      -6.809717     -6.890897      2.812054
  H      -5.761617     -7.489009      4.103526
  H      -5.001523     -6.281024      1.392462
  H      -4.542687     -7.893510      2.009743
  H      -2.264345     -4.018328      0.620474
  H      -3.884571     -4.704167      0.434783
  H      -1.601901     -5.561088      2.279165
  H      -2.413503     -6.559626      1.042518
  C      -4.010112     -1.896065      0.416736
  C      -3.639265     -2.157032      1.876833
  C      -2.330501     -1.436428      2.311877
  C      -1.062024     -2.024379      1.759573
  C      -0.370042     -3.011025      2.479794
  C       0.775015     -3.611032      1.961338
  C       1.268480     -3.234875      0.704426
  C       2.509303     -3.858853      0.154467
  Cl      4.001424     -2.983030      0.736510
  C       0.593304     -2.236748     -0.010739
  C      -0.553826     -1.639335      0.510136
  C      -7.960687     -5.727548      5.112323
  C      -7.113984     -4.794315      4.246561
  C      -7.862340     -4.320451      2.970146
  C      -8.913702     -3.293986      3.291296
  C     -10.251768     -3.645369      3.512139
  C     -11.192763     -2.683075      3.878210
  C     -10.821860     -1.341179      4.029014
  C     -11.823610     -0.314384      4.443952
  Cl    -11.810392     -0.084673      6.256932
  C      -9.487946     -0.981025      3.791392
  C      -8.549971     -1.944481      3.428946
  C      -0.580615     -4.441208      6.425430
  C      -2.083526     -4.244959      6.221844
  C      -2.905107     -4.555778      7.512884
  C      -3.158741     -6.020997      7.727138
  C      -2.221296     -6.856721      8.351607
  C      -2.412661     -8.238068      8.394011
  C      -3.556105     -8.818388      7.829750
  C      -3.726686    -10.300350      7.798476
  Cl     -3.205866    -10.967174      6.173111
  C      -4.527728     -7.980318      7.265491
  C      -4.328989     -6.603839      7.215340
  H      -4.945285     -2.411159      0.154860
  H      -4.165129     -0.818196      0.270683
  H      -3.229394     -2.217963     -0.285116
  H      -4.433387     -1.714290      2.494763
  H      -2.422715     -0.379025      2.017976
  H      -2.292719     -1.469824      3.411606
  H      -0.746403     -3.311642      3.459947
  H       1.305417     -4.370548      2.541243
  H       2.546568     -3.809306     -0.939069
  H       2.633847     -4.896139      0.484519
  H       0.978714     -1.919712     -0.982337
  H      -1.059207     -0.856653     -0.059671
  H      -8.880158     -5.210467      5.418485
  H      -8.255171     -6.637715      4.570850
  H      -7.414856     -6.021442      6.019681
  H      -6.905146     -3.894321      4.840330
  H      -7.112017     -3.878302      2.296356
  H      -8.308606     -5.184664      2.453967
  H     -10.562329     -4.685775      3.392383
  H     -12.231145     -2.975840      4.048698
  H     -11.605297      0.673662      4.024369
  H     -12.848109     -0.608281      4.192347
  H      -9.188555      0.065132      3.888637
  H      -7.518189     -1.644380      3.222148
  H      -0.237105     -3.761287      7.216856
  H      -0.018889     -4.203054      5.511468
  H      -0.326589     -5.464506      6.731000
  H      -2.241736     -3.177759      6.009077
  H      -3.871495     -4.036158      7.425639
  H      -2.368419     -4.117442      8.368340
  H      -1.323140     -6.424031      8.797414
  H      -1.661533     -8.876935      8.863660
  H      -4.771863    -10.607834      7.911948
  H      -3.102452    -10.811124      8.538855
  H      -5.439934     -8.417133      6.851326
  H      -5.085342     -5.963241      6.757532
  N      -4.637244     -2.860050      4.765635
  N      -5.050071     -1.704505      5.244356
  H      -4.505905     -1.331656      6.026258
  H      -6.064368     -1.606827      5.350271
