96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.533520889118
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  H      -4.952076     -2.830253      5.826922
  H      -5.325763     -2.112206      4.414888
  H      -3.814763     -2.001112      5.009538
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.551175017129
  N      -3.604297     -3.555599      2.123243
  C      -3.127666     -4.438031      1.057147
  C      -2.615618     -5.747647      1.655798
  N      -3.501458     -6.180334      2.759784
  C      -4.746632     -6.802021      2.255830
  C      -5.857372     -6.658723      3.297353
  N      -5.827881     -5.306723      3.857649
  Mo     -4.066004     -4.429826      3.819424
  N      -2.543801     -4.940312      4.971786
  C      -1.892305     -6.205856      4.629986
  C      -2.797086     -7.046717      3.729162
  H      -1.670624     -6.812015      5.521980
  H      -0.922016     -6.027475      4.124980
  H      -3.555173     -7.526138      4.362257
  H      -2.222047     -7.835946      3.216335
  H      -6.814287     -6.879068      2.798118
  H      -5.735199     -7.423199      4.088439
  H      -5.048829     -6.245950      1.358543
  H      -4.582800     -7.857588      1.980883
  H      -2.297355     -3.989339      0.491406
  H      -3.932657     -4.645274      0.324783
  H      -1.620935     -5.559763      2.080875
  H      -2.526599     -6.532656      0.886366
  C      -3.908250     -1.780563      0.367477
  C      -3.597554     -2.129973      1.829552
  C      -2.279688     -1.414586      2.306237
  C      -1.021943     -2.023072      1.760465
  C      -0.405573     -3.081380      2.444007
  C       0.729441     -3.696698      1.931311
  C       1.289193     -3.265451      0.724282
  C       2.518589     -3.919384      0.184453
  Cl      4.016793     -3.116266      0.840690
  C       0.694414     -2.192098      0.052714
  C      -0.444430     -1.578651      0.565287
  C      -7.914960     -5.663302      5.199045
  C      -7.118672     -4.763465      4.241506
  C      -7.976788     -4.377650      2.989955
  C      -9.021728     -3.353555      3.321432
  C     -10.342911     -3.715823      3.608027
  C     -11.288004     -2.756475      3.957394
  C     -10.939261     -1.403994      4.027368
  C     -11.950546     -0.374937      4.417748
  Cl    -11.990129     -0.171720      6.228178
  C      -9.620537     -1.035124      3.740876
  C      -8.679453     -1.996640      3.392234
  C      -0.552074     -4.488420      6.433288
  C      -2.051603     -4.280754      6.174762
  C      -2.867370     -4.624990      7.484602
  C      -3.120852     -6.089547      7.687409
  C      -2.251757     -6.896430      8.430681
  C      -2.473311     -8.265717      8.545596
  C      -3.585680     -8.859631      7.939981
  C      -3.803248    -10.334823      8.014457
  Cl     -3.059091    -11.144754      6.559521
  C      -4.476138     -8.050595      7.227858
  C      -4.247421     -6.686706      7.102625
  H      -4.820070     -2.294732      0.037243
  H      -4.071099     -0.700488      0.277424
  H      -3.087783     -2.061329     -0.302536
  H      -4.402564     -1.673184      2.431893
  H      -2.352105     -0.356839      2.019416
  H      -2.251814     -1.481765      3.404071
  H      -0.844805     -3.424996      3.381473
  H       1.199015     -4.520719      2.471804
  H       2.590597     -3.832155     -0.903915
  H       2.590635     -4.968612      0.488217
  H       1.131267     -1.835336     -0.880962
  H      -0.893583     -0.743128      0.026734
  H      -8.814042     -5.137695      5.540081
  H      -8.223656     -6.593736      4.706588
  H      -7.306997     -5.919350      6.076828
  H      -6.918836     -3.820503      4.775958
  H      -7.278495     -3.973106      2.242310
  H      -8.446569     -5.280603      2.577005
  H     -10.637623     -4.764664      3.550803
  H     -12.312849     -3.058659      4.177256
  H     -11.710325      0.614107      4.015923
  H     -12.966416     -0.664292      4.131994
  H      -9.335675      0.017012      3.787621
  H      -7.657500     -1.693572      3.151930
  H      -0.224907     -3.812954      7.231804
  H       0.033078     -4.260539      5.533375
  H      -0.331847     -5.517191      6.740993
  H      -2.190792     -3.194814      6.026818
  H      -3.837474     -4.110186      7.426501
  H      -2.306575     -4.211748      8.332890
  H      -1.380440     -6.449882      8.911764
  H      -1.774569     -8.884508      9.110068
  H      -4.864206    -10.601576      7.985569
  H      -3.320363    -10.785762      8.886478
  H      -5.354537     -8.504210      6.764653
  H      -4.936415     -6.064143      6.531026
  N      -4.637941     -2.634061      4.898848
  H      -5.007794     -2.831693      5.836146
  H      -5.367972     -2.093966      4.419467
  H      -3.855732     -1.983846      5.038801
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.550343720438
  N      -3.592958     -3.548955      2.097751
  C      -3.100513     -4.448575      1.010436
  C      -2.580376     -5.760924      1.602833
  N      -3.487271     -6.209607      2.727211
  C      -4.757689     -6.847312      2.209000
  C      -5.867240     -6.703960      3.256505
  N      -5.837783     -5.326285      3.832828
  Mo     -4.071108     -4.419253      3.811217
  N      -2.541427     -4.954955      4.972570
  C      -1.871445     -6.243826      4.621911
  C      -2.767511     -7.094752      3.718824
  H      -1.651227     -6.851253      5.514149
  H      -0.898828     -6.055794      4.124804
  H      -3.527616     -7.584547      4.353191
  H      -2.189563     -7.881995      3.203808
  H      -6.826846     -6.922956      2.757441
  H      -5.748386     -7.469767      4.047980
  H      -5.058722     -6.288826      1.306862
  H      -4.589572     -7.902787      1.930346
  H      -2.268856     -3.995496      0.447905
  H      -3.903595     -4.652605      0.275108
  H      -1.579601     -5.571272      2.030713
  H      -2.487046     -6.546290      0.832244
  C      -3.905585     -1.773194      0.332023
  C      -3.587006     -2.093453      1.797753
  C      -2.271916     -1.370797      2.275160
  C      -0.997906     -1.979872      1.737952
  C      -0.360798     -3.033025      2.434596
  C       0.786151     -3.649234      1.919956
  C       1.339755     -3.224170      0.697909
  C       2.573366     -3.880518      0.162914
  Cl      4.085601     -3.071645      0.799318
  C       0.729280     -2.155282      0.012547
  C      -0.422716     -1.540287      0.527485
  C      -7.931598     -5.679435      5.184314
  C      -7.151774     -4.769525      4.225142
  C      -8.006128     -4.370946      2.975651
  C      -9.058102     -3.341838      3.313891
  C     -10.391184     -3.704618      3.597374
  C     -11.341793     -2.736448      3.955952
  C     -10.986866     -1.375911      4.038247
  C     -11.997078     -0.343592      4.437341
  Cl    -12.048473     -0.140507      6.256111
  C      -9.657821     -1.005521      3.753322
  C      -8.710591     -1.975127      3.395635
  C      -0.537343     -4.520634      6.429362
  C      -2.038693     -4.294404      6.207028
  C      -2.838043     -4.639251      7.531924
  C      -3.110888     -6.109467      7.751394
  C      -2.219976     -6.931527      8.471985
  C      -2.453162     -8.311335      8.595558
  C      -3.599189     -8.898870      8.024650
  C      -3.830789    -10.374365      8.098094
  Cl     -3.151127    -11.188081      6.602797
  C      -4.514095     -8.076189      7.343783
  C      -4.272749     -6.705668      7.208771
  H      -4.824182     -2.298626      0.005251
  H      -4.073502     -0.686855      0.225662
  H      -3.080058     -2.062543     -0.344037
  H      -4.396817     -1.627062      2.392732
  H      -2.353322     -0.309462      1.975770
  H      -2.242616     -1.420318      3.381613
  H      -0.791332     -3.376335      3.386029
  H       1.269772     -4.470602      2.472993
  H       2.640207     -3.810585     -0.932665
  H       2.643566     -4.931531      0.482361
  H       1.163514     -1.802070     -0.935573
  H      -0.886296     -0.707194     -0.023558
  H      -8.840321     -5.159320      5.535779
  H      -8.239780     -6.617902      4.684902
  H      -7.315149     -5.939913      6.067344
  H      -6.958002     -3.824740      4.766008
  H      -7.305475     -3.957892      2.225402
  H      -8.477329     -5.276955      2.549858
  H     -10.691391     -4.762532      3.530764
  H     -12.377696     -3.039893      4.174207
  H     -11.752443      0.651674      4.037812
  H     -13.018462     -0.627470      4.144266
  H      -9.367971      0.056021      3.808701
  H      -7.677122     -1.666954      3.156057
  H      -0.187509     -3.852462      7.235600
  H       0.042619     -4.287219      5.515725
  H      -0.317460     -5.563422      6.724423
  H      -2.168104     -3.202626      6.074002
  H      -3.810685     -4.109847      7.507530
  H      -2.244622     -4.227429      8.367929
  H      -1.319065     -6.489359      8.925104
  H      -1.734088     -8.943286      9.139127
  H      -4.900578    -10.630499      8.108376
  H      -3.320878    -10.839531      8.954100
  H      -5.422535     -8.523754      6.908575
  H      -4.985877     -6.079353      6.659861
  N      -4.672653     -2.583442      4.924950
  H      -5.049901     -2.784143      5.868671
  H      -5.409626     -2.036246      4.444518
  H      -3.891377     -1.920387      5.075760
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.556219930613
  N      -3.579144     -3.549020      2.104872
  C      -3.086532     -4.453877      1.038395
  C      -2.576918     -5.755313      1.651223
  N      -3.493409     -6.192780      2.757078
  C      -4.752476     -6.823480      2.233487
  C      -5.864589     -6.677922      3.269293
  N      -5.838770     -5.307163      3.831339
  Mo     -4.079504     -4.396852      3.816955
  N      -2.569499     -4.932424      4.993650
  C      -1.902032     -6.212859      4.657914
  C      -2.796926     -7.062828      3.761204
  H      -1.690553     -6.810140      5.558457
  H      -0.927998     -6.026938      4.166741
  H      -3.570951     -7.535793      4.384392
  H      -2.222485     -7.857827      3.257760
  H      -6.822187     -6.894947      2.767887
  H      -5.752638     -7.435811      4.067155
  H      -5.037701     -6.269512      1.326702
  H      -4.578195     -7.878359      1.963626
  H      -2.248828     -4.005598      0.482302
  H      -3.884027     -4.659211      0.299785
  H      -1.587691     -5.568671      2.096071
  H      -2.476411     -6.549106      0.892698
  C      -3.892425     -1.797844      0.329756
  C      -3.570818     -2.104449      1.795846
  C      -2.254699     -1.395478      2.266920
  C      -0.986575     -2.014388      1.738102
  C      -0.349526     -3.048972      2.452103
  C       0.791104     -3.675366      1.946552
  C       1.337244     -3.278946      0.714585
  C       2.569164     -3.941297      0.186238
  Cl      4.080466     -3.115071      0.797779
  C       0.722390     -2.230673      0.010087
  C      -0.421709     -1.605360      0.517080
  C      -7.914514     -5.662875      5.189615
  C      -7.144984     -4.754022      4.225099
  C      -8.000241     -4.363189      2.979693
  C      -9.053794     -3.340700      3.317998
  C     -10.379174     -3.708481      3.608570
  C     -11.327315     -2.748400      3.976525
  C     -10.977451     -1.390923      4.061072
  C     -11.985439     -0.365848      4.473855
  Cl    -12.010940     -0.162970      6.291935
  C      -9.657440     -1.014885      3.761298
  C      -8.712684     -1.976851      3.395231
  C      -0.579360     -4.454065      6.449403
  C      -2.082949     -4.260518      6.216959
  C      -2.896068     -4.630202      7.512800
  C      -3.136948     -6.105060      7.706250
  C      -2.225993     -6.919884      8.401527
  C      -2.429347     -8.301156      8.502182
  C      -3.561899     -8.901439      7.928202
  C      -3.764751    -10.380925      7.992282
  Cl     -3.086249    -11.185669      6.492313
  C      -4.496977     -8.086328      7.269999
  C      -4.286131     -6.711672      7.160755
  H      -4.811473     -2.318433      0.012735
  H      -4.053257     -0.714937      0.211789
  H      -3.074469     -2.096497     -0.344674
  H      -4.377358     -1.635958      2.389357
  H      -2.326193     -0.338104      1.962136
  H      -2.227027     -1.432048      3.370329
  H      -0.769375     -3.365700      3.413041
  H       1.277697     -4.476228      2.516750
  H       2.629547     -3.892907     -0.908221
  H       2.647271     -4.983271      0.522609
  H       1.150110     -1.898571     -0.942750
  H      -0.885088     -0.787188     -0.046080
  H      -8.823701     -5.150055      5.540129
  H      -8.218283     -6.601832      4.697553
  H      -7.296981     -5.915251      6.068434
  H      -6.947149     -3.809430      4.760679
  H      -7.307093     -3.950020      2.227180
  H      -8.466809     -5.268610      2.555951
  H     -10.673889     -4.762423      3.542237
  H     -12.355177     -3.055182      4.201940
  H     -11.752909      0.628158      4.071528
  H     -13.007068     -0.653699      4.196005
  H      -9.373540      0.042917      3.812885
  H      -7.689403     -1.664828      3.143707
  H      -0.249566     -3.782368      7.256834
  H       0.000399     -4.208016      5.543954
  H      -0.338695     -5.487401      6.745186
  H      -2.236038     -3.174701      6.078031
  H      -3.874867     -4.120826      7.473560
  H      -2.334396     -4.214630      8.364993
  H      -1.339064     -6.468878      8.861151
  H      -1.700214     -8.923374      9.033361
  H      -4.826767    -10.656029      8.013486
  H      -3.240262    -10.839937      8.839347
  H      -5.398338     -8.540056      6.839751
  H      -5.020219     -6.089580      6.639877
  N      -4.693837     -2.549413      4.917182
  H      -5.077558     -2.744967      5.852952
  H      -5.423545     -2.009482      4.429958
  H      -3.918886     -1.888704      5.071035
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.558785716454
  N      -3.561081     -3.552181      2.110662
  C      -3.065458     -4.461909      1.069029
  C      -2.567797     -5.748049      1.708873
  N      -3.498055     -6.173851      2.791024
  C      -4.742321     -6.797936      2.258391
  C      -5.860092     -6.652333      3.278301
  N      -5.835899     -5.291239      3.827523
  Mo     -4.089919     -4.368479      3.821323
  N      -2.607196     -4.907960      5.017236
  C      -1.937935     -6.176074      4.700118
  C      -2.830933     -7.025581      3.812571
  H      -1.733558     -6.760321      5.610656
  H      -0.961899     -5.990432      4.214324
  H      -3.622903     -7.476017      4.424130
  H      -2.262002     -7.833976      3.324421
  H      -6.815882     -6.863995      2.771616
  H      -5.759808     -7.405679      4.081144
  H      -5.007490     -6.248543      1.345340
  H      -4.557145     -7.852672      1.996508
  H      -2.220007     -4.017969      0.521210
  H      -3.854747     -4.671289      0.323700
  H      -1.593054     -5.560839      2.176917
  H      -2.453276     -6.554297      0.965811
  C      -3.881727     -1.815915      0.332967
  C      -3.549202     -2.117322      1.796608
  C      -2.229724     -1.432125      2.263915
  C      -0.971092     -2.065309      1.740863
  C      -0.348591     -3.095929      2.462643
  C       0.784032     -3.736259      1.967075
  C       1.333897     -3.358824      0.733890
  C       2.561107     -4.031487      0.211199
  Cl      4.074387     -3.210106      0.818480
  C       0.728404     -2.317038      0.019105
  C      -0.406436     -1.678330      0.517051
  C      -7.892259     -5.640354      5.203187
  C      -7.132618     -4.738658      4.227122
  C      -7.992987     -4.358445      2.988230
  C      -9.049881     -3.344222      3.328572
  C     -10.365025     -3.719470      3.634635
  C     -11.311126     -2.768451      4.013822
  C     -10.969278     -1.412657      4.094365
  C     -11.975232     -0.395795      4.522781
  Cl    -11.960834     -0.183243      6.338333
  C      -9.660264     -1.028911      3.773478
  C      -8.717696     -1.982202      3.396637
  C      -0.633254     -4.367623      6.466674
  C      -2.139529     -4.216774      6.226451
  C      -2.970087     -4.608326      7.490566
  C      -3.174965     -6.086723      7.660620
  C      -2.251603     -6.889249      8.346253
  C      -2.415602     -8.272611      8.412011
  C      -3.516793     -8.891189      7.806558
  C      -3.675128    -10.375302      7.842831
  Cl     -2.956937    -11.146511      6.345294
  C      -4.465294     -8.088995      7.156644
  C      -4.294481     -6.709208      7.086147
  H      -4.807007     -2.325081      0.030186
  H      -4.029847     -0.734598      0.206829
  H      -3.078107     -2.125832     -0.347797
  H      -4.349500     -1.649162      2.395425
  H      -2.282528     -0.373498      1.965084
  H      -2.205063     -1.464578      3.364828
  H      -0.770847     -3.399335      3.423160
  H       1.260521     -4.530239      2.547321
  H       2.622601     -3.990121     -0.881478
  H       2.636850     -5.070462      0.550103
  H       1.158943     -1.998427     -0.932460
  H      -0.858605     -0.862967     -0.051147
  H      -8.802971     -5.133956      5.550832
  H      -8.192901     -6.583166      4.724493
  H      -7.273927     -5.879574      6.079565
  H      -6.925947     -3.792530      4.753384
  H      -7.310936     -3.944546      2.229600
  H      -8.454448     -5.264597      2.566733
  H     -10.652506     -4.771195      3.571762
  H     -12.330248     -3.080447      4.251470
  H     -11.761816      0.596451      4.111226
  H     -12.998869     -0.692072      4.270396
  H      -9.384386      0.026930      3.817002
  H      -7.706303     -1.664008      3.126459
  H      -0.325084     -3.690889      7.275176
  H      -0.057865     -4.105209      5.567781
  H      -0.363426     -5.389829      6.762424
  H      -2.320807     -3.138894      6.072621
  H      -3.956423     -4.123431      7.423288
  H      -2.456114     -4.182854      8.366195
  H      -1.391198     -6.425612      8.833032
  H      -1.680609     -8.882726      8.941017
  H      -4.726324    -10.682623      7.849147
  H      -3.147619    -10.830722      8.687307
  H      -5.344189     -8.554472      6.704093
  H      -5.039456     -6.096766      6.573692
  N      -4.727262     -2.500214      4.909959
  H      -5.117212     -2.693256      5.839333
  H      -5.453620     -1.971544      4.413781
  H      -3.959633     -1.837557      5.065849
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559185845580
  N      -3.545735     -3.569911      2.124855
  C      -3.057957     -4.483859      1.086774
  C      -2.568740     -5.767423      1.733950
  N      -3.506151     -6.185368      2.811213
  C      -4.748183     -6.805474      2.273140
  C      -5.871937     -6.652196      3.283300
  N      -5.840681     -5.292581      3.828614
  Mo     -4.095572     -4.372083      3.832698
  N      -2.633264     -4.926093      5.042405
  C      -1.957339     -6.187752      4.725040
  C      -2.848596     -7.036205      3.838151
  H      -1.750071     -6.771389      5.635394
  H      -0.981591     -5.997345      4.239816
  H      -3.645055     -7.481621      4.447277
  H      -2.282269     -7.849288      3.353871
  H      -6.826167     -6.855909      2.770019
  H      -5.785560     -7.406386      4.087411
  H      -5.003544     -6.258830      1.355558
  H      -4.562492     -7.861432      2.015041
  H      -2.210674     -4.046428      0.536266
  H      -3.848644     -4.691552      0.342087
  H      -1.595659     -5.582982      2.206471
  H      -2.452961     -6.578683      0.995932
  C      -3.888741     -1.845405      0.344613
  C      -3.540048     -2.136053      1.806358
  C      -2.221701     -1.439935      2.260232
  C      -0.958831     -2.057264      1.728770
  C      -0.305425     -3.061831      2.458577
  C       0.828815     -3.692354      1.955235
  C       1.349647     -3.329836      0.705621
  C       2.576568     -3.993336      0.171207
  Cl      4.088849     -3.142728      0.739296
  C       0.714844     -2.311061     -0.016470
  C      -0.421148     -1.682116      0.489608
  C      -7.901412     -5.618372      5.204292
  C      -7.133717     -4.728954      4.223233
  C      -7.989586     -4.350068      2.981192
  C      -9.045508     -3.332394      3.314557
  C     -10.360842     -3.703477      3.622880
  C     -11.304247     -2.749163      3.998879
  C     -10.959463     -1.394174      4.073955
  C     -11.962214     -0.373638      4.500747
  Cl    -11.934259     -0.144822      6.314284
  C      -9.650718     -1.014446      3.748472
  C      -8.710861     -1.971033      3.374979
  C      -0.664048     -4.365253      6.485429
  C      -2.172259     -4.229449      6.251825
  C      -2.996765     -4.626303      7.518894
  C      -3.191944     -6.105031      7.695010
  C      -2.245144     -6.906318      8.348735
  C      -2.390749     -8.291929      8.394096
  C      -3.497566     -8.913942      7.802637
  C      -3.628573    -10.400672      7.802657
  Cl     -2.947946    -11.115813      6.260423
  C      -4.474912     -8.112429      7.197339
  C      -4.321095     -6.730273      7.144925
  H      -4.818062     -2.356155      0.056729
  H      -4.036990     -0.764937      0.210549
  H      -3.093350     -2.161000     -0.343567
  H      -4.339014     -1.670995      2.409404
  H      -2.286187     -0.381463      1.961840
  H      -2.187835     -1.466784      3.361323
  H      -0.705210     -3.354548      3.432022
  H       1.328314     -4.467263      2.542090
  H       2.617726     -3.968002     -0.923010
  H       2.673019     -5.026452      0.522866
  H       1.123120     -2.003313     -0.981496
  H      -0.897452     -0.885274     -0.085432
  H      -8.815077     -5.108419      5.538920
  H      -8.200095     -6.566509      4.734545
  H      -7.290965     -5.847729      6.088839
  H      -6.920654     -3.781057      4.743543
  H      -7.305409     -3.940197      2.222043
  H      -8.451426     -5.255878      2.558926
  H     -10.650651     -4.754959      3.564083
  H     -12.324042     -3.057982      4.238520
  H     -11.752432      0.615138      4.078871
  H     -12.987921     -0.671474      4.258502
  H      -9.372981      0.041310      3.785899
  H      -7.699795     -1.655494      3.099855
  H      -0.359583     -3.691480      7.297979
  H      -0.095529     -4.089614      5.586238
  H      -0.380256     -5.386352      6.772846
  H      -2.362681     -3.153500      6.095258
  H      -3.986199     -4.146782      7.454434
  H      -2.486882     -4.195149      8.394573
  H      -1.376837     -6.440534      8.819575
  H      -1.633778     -8.902210      8.891247
  H      -4.673335    -10.727967      7.834686
  H      -3.064960    -10.869830      8.615810
  H      -5.359089     -8.580610      6.757657
  H      -5.085550     -6.118681      6.661173
  N      -4.735541     -2.490680      4.918447
  H      -5.117380     -2.681501      5.851527
  H      -5.468624     -1.969790      4.424240
  H      -3.969531     -1.824017      5.064179
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559612036215
  N      -3.534132     -3.577574      2.132597
  C      -3.040204     -4.492670      1.099004
  C      -2.553256     -5.770925      1.758703
  N      -3.502984     -6.187314      2.827383
  C      -4.741684     -6.806034      2.278725
  C      -5.874461     -6.653610      3.280680
  N      -5.838325     -5.296509      3.830429
  Mo     -4.098750     -4.366828      3.839975
  N      -2.656111     -4.929771      5.065402
  C      -1.969788     -6.187240      4.753289
  C      -2.858265     -7.037397      3.865549
  H      -1.758692     -6.768196      5.664596
  H      -0.994348     -5.991956      4.268540
  H      -3.662376     -7.472023      4.472756
  H      -2.296218     -7.859684      3.390852
  H      -6.826186     -6.849845      2.759337
  H      -5.799202     -7.412937      4.081702
  H      -4.989373     -6.258730      1.359277
  H      -4.552101     -7.861299      2.018847
  H      -2.191743     -4.055961      0.548891
  H      -3.827148     -4.705982      0.351368
  H      -1.586838     -5.579244      2.242624
  H      -2.422732     -6.586934      1.027667
  C      -3.895563     -1.849305      0.356593
  C      -3.534947     -2.141726      1.814921
  C      -2.214659     -1.450759      2.263306
  C      -0.957804     -2.073568      1.723781
  C      -0.309821     -3.087592      2.446117
  C       0.821361     -3.722023      1.938042
  C       1.343029     -3.354705      0.690042
  C       2.567736     -4.018414      0.151260
  Cl      4.081548     -3.178675      0.729338
  C       0.710684     -2.329930     -0.027330
  C      -0.422434     -1.697857      0.482850
  C      -7.901373     -5.601927      5.214360
  C      -7.128556     -4.723541      4.227407
  C      -7.985083     -4.347026      2.985179
  C      -9.041815     -3.328643      3.315723
  C     -10.356209     -3.699018      3.631634
  C     -11.299829     -2.742267      4.004042
  C     -10.956186     -1.385751      4.067978
  C     -11.958534     -0.363060      4.490708
  Cl    -11.908954     -0.107131      6.299691
  C      -9.648057     -1.006978      3.735759
  C      -8.708051     -1.965850      3.365597
  C      -0.697381     -4.330803      6.513470
  C      -2.206184     -4.218751      6.274350
  C      -3.034708     -4.621722      7.535997
  C      -3.211007     -6.103237      7.707022
  C      -2.252306     -6.897786      8.353431
  C      -2.373500     -8.286882      8.374751
  C      -3.465967     -8.919054      7.765087
  C      -3.564783    -10.407060      7.728588
  Cl     -2.874855    -11.060902      6.164056
  C      -4.455810     -8.125617      7.170012
  C      -4.326675     -6.739570      7.141872
  H      -4.833887     -2.350889      0.081404
  H      -4.033041     -0.767719      0.219165
  H      -3.112128     -2.176162     -0.340385
  H      -4.329503     -1.681464      2.427296
  H      -2.272434     -0.388799      1.974417
  H      -2.178012     -1.485115      3.364425
  H      -0.712463     -3.387127      3.416523
  H       1.316086     -4.503779      2.519962
  H       2.610723     -3.982517     -0.942686
  H       2.661182     -5.055331      0.492742
  H       1.118943     -2.020065     -0.991945
  H      -0.895559     -0.895618     -0.087712
  H      -8.819217     -5.091527      5.536621
  H      -8.195001     -6.557022      4.755137
  H      -7.297543     -5.818144      6.106524
  H      -6.906912     -3.774423      4.741338
  H      -7.301626     -3.937806      2.224718
  H      -8.446248     -5.253025      2.562122
  H     -10.645441     -4.751260      3.580023
  H     -12.319019     -3.050202      4.248360
  H     -11.758718      0.620707      4.052387
  H     -12.986133     -0.668589      4.266546
  H      -9.371407      0.049574      3.764439
  H      -7.698576     -1.650691      3.083312
  H      -0.405671     -3.660277      7.333560
  H      -0.132159     -4.036484      5.618463
  H      -0.394335     -5.349409      6.790968
  H      -2.412984     -3.147261      6.109464
  H      -4.030567     -4.157635      7.453675
  H      -2.548630     -4.180647      8.420781
  H      -1.394530     -6.424335      8.836223
  H      -1.607426     -8.892140      8.864500
  H      -4.601591    -10.759427      7.754561
  H      -2.986255    -10.885440      8.525809
  H      -5.327466     -8.602646      6.714776
  H      -5.096026     -6.134259      6.658107
  N      -4.748292     -2.469190      4.928395
  H      -5.113381     -2.661092      5.868111
  H      -5.495198     -1.962112      4.440440
  H      -3.986910     -1.793656      5.057115
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559777370787
  N      -3.529508     -3.588019      2.139340
  C      -3.038062     -4.504219      1.104321
  C      -2.553575     -5.782367      1.767678
  N      -3.507660     -6.195609      2.835617
  C      -4.746585     -6.813601      2.284005
  C      -5.882442     -6.659199      3.284127
  N      -5.840562     -5.302676      3.836259
  Mo     -4.101924     -4.370599      3.847182
  N      -2.672867     -4.945892      5.081361
  C      -1.980538     -6.200985      4.767606
  C      -2.867706     -7.049683      3.875852
  H      -1.765349     -6.783776      5.676522
  H      -1.006249     -6.001243      4.282327
  H      -3.674918     -7.479813      4.482313
  H      -2.309169     -7.875656      3.403905
  H      -6.833205     -6.850505      2.759338
  H      -5.812312     -7.421208      4.083050
  H      -4.993702     -6.266442      1.364216
  H      -4.557737     -7.868727      2.023369
  H      -2.190653     -4.070556      0.550469
  H      -3.826766     -4.718468      0.358773
  H      -1.588889     -5.587945      2.254154
  H      -2.418487     -6.600222      1.039654
  C      -3.905496     -1.862128      0.363308
  C      -3.537272     -2.151127      1.820029
  C      -2.217592     -1.454755      2.263848
  C      -0.960154     -2.069582      1.715328
  C      -0.300361     -3.081070      2.431647
  C       0.834057     -3.705074      1.916204
  C       1.347309     -3.329011      0.667125
  C       2.576874     -3.978321      0.121453
  Cl      4.083682     -3.128161      0.702396
  C       0.702661     -2.307464     -0.044661
  C      -0.433467     -1.685904      0.472639
  C      -7.905247     -5.594510      5.220586
  C      -7.129020     -4.722184      4.231257
  C      -7.983869     -4.346621      2.986900
  C      -9.036940     -3.322349      3.311247
  C     -10.353245     -3.685413      3.629319
  C     -11.294159     -2.721723      3.992484
  C     -10.945824     -1.365571      4.044708
  C     -11.945347     -0.335630      4.456841
  Cl    -11.883980     -0.050930      6.261191
  C      -9.635468     -0.994239      3.711245
  C      -8.698227     -1.959891      3.350254
  C      -0.715792     -4.335088      6.526204
  C      -2.224993     -4.230871      6.290401
  C      -3.051334     -4.636143      7.553631
  C      -3.216006     -6.119109      7.725761
  C      -2.245990     -6.908856      8.362069
  C      -2.356775     -8.299426      8.378056
  C      -3.450383     -8.937044      7.774903
  C      -3.535558    -10.425649      7.724548
  Cl     -2.872390    -11.049735      6.135897
  C      -4.452540     -8.148500      7.193896
  C      -4.333051     -6.761277      7.169176
  H      -4.849352     -2.359189      0.097818
  H      -4.036297     -0.780329      0.220539
  H      -3.129452     -2.199070     -0.337301
  H      -4.330562     -1.694833      2.436849
  H      -2.280169     -0.391384      1.981440
  H      -2.176154     -1.495996      3.364730
  H      -0.696162     -3.387082      3.403080
  H       1.337777     -4.484851      2.493236
  H       2.617291     -3.934159     -0.972376
  H       2.681161     -5.016649      0.455677
  H       1.103752     -1.991793     -1.010567
  H      -0.915739     -0.885875     -0.093582
  H      -8.826767     -5.084675      5.533329
  H      -8.192453     -6.554694      4.767525
  H      -7.306031     -5.801058      6.118551
  H      -6.902589     -3.772450      4.741490
  H      -7.297566     -3.942111      2.226224
  H      -8.447663     -5.252234      2.565730
  H     -10.646390     -4.737075      3.586025
  H     -12.314905     -3.023851      4.238129
  H     -11.748068      0.641155      4.001846
  H     -12.974472     -0.644605      4.244434
  H      -9.355009      0.061639      3.731649
  H      -7.687136     -1.650718      3.066585
  H      -0.426418     -3.673563      7.354516
  H      -0.155792     -4.024420      5.632936
  H      -0.403567     -5.355223      6.788113
  H      -2.438603     -3.161189      6.124455
  H      -4.051491     -4.181988      7.464478
  H      -2.572976     -4.187839      8.438839
  H      -1.387708     -6.430922      8.839647
  H      -1.581928     -8.901458      8.858191
  H      -4.567884    -10.789531      7.767399
  H      -2.934759    -10.907817      8.502865
  H      -5.325491     -8.630294      6.745868
  H      -5.110242     -6.159142      6.693960
  N      -4.745170     -2.462231      4.942353
  H      -5.080251     -2.653669      5.893277
  H      -5.511608     -1.968761      4.471031
  H      -3.987360     -1.778095      5.043186
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559868603830
  N      -3.526507     -3.589483      2.150150
  C      -3.034224     -4.508685      1.117602
  C      -2.552546     -5.785322      1.786493
  N      -3.510714     -6.193708      2.853129
  C      -4.747390     -6.814883      2.298719
  C      -5.886889     -6.657645      3.295138
  N      -5.845739     -5.299676      3.844499
  Mo     -4.108356     -4.364782      3.858813
  N      -2.693030     -4.945438      5.105790
  C      -1.993464     -6.197559      4.793506
  C      -2.874089     -7.047969      3.896119
  H      -1.779384     -6.781204      5.701840
  H      -1.018139     -5.993174      4.312459
  H      -3.683756     -7.478021      4.499822
  H      -2.313290     -7.873866      3.427585
  H      -6.835389     -6.849776      2.766869
  H      -5.819138     -7.417975      4.095658
  H      -4.993875     -6.270878      1.376797
  H      -4.557599     -7.870590      2.041917
  H      -2.185755     -4.078301      0.563174
  H      -3.822210     -4.724846      0.371988
  H      -1.589813     -5.587569      2.275986
  H      -2.413573     -6.605682      1.062419
  C      -3.906247     -1.870042      0.369001
  C      -3.534825     -2.153254      1.825647
  C      -2.212122     -1.456647      2.263029
  C      -0.958095     -2.070358      1.704588
  C      -0.291632     -3.083181      2.413260
  C       0.838836     -3.705237      1.886775
  C       1.341996     -3.325187      0.634742
  C       2.568470     -3.971185      0.077711
  Cl      4.078689     -3.122953      0.653695
  C       0.691074     -2.302262     -0.069122
  C      -0.441217     -1.682815      0.459026
  C      -7.912244     -5.585995      5.224638
  C      -7.134953     -4.716509      4.233989
  C      -7.987303     -4.343866      2.986623
  C      -9.035892     -3.312935      3.303778
  C     -10.353866     -3.667937      3.623930
  C     -11.290901     -2.697435      3.979135
  C     -10.936900     -1.342452      4.020854
  C     -11.932617     -0.305120      4.423977
  Cl    -11.860554      0.005448      6.224052
  C      -9.624783     -0.979179      3.685396
  C      -8.691433     -1.951533      3.332644
  C      -0.750214     -4.326717      6.565320
  C      -2.258490     -4.233948      6.321681
  C      -3.089686     -4.656398      7.576807
  C      -3.230087     -6.143301      7.739925
  C      -2.248731     -6.919733      8.375091
  C      -2.333492     -8.312341      8.379458
  C      -3.412288     -8.965076      7.766402
  C      -3.467823    -10.454745      7.698943
  Cl     -2.804809    -11.043533      6.095761
  C      -4.427482     -8.190837      7.188591
  C      -4.333776     -6.801551      7.174856
  H      -4.855611     -2.360902      0.110627
  H      -4.027997     -0.788004      0.219610
  H      -3.135833     -2.219268     -0.331929
  H      -4.325975     -1.694233      2.443378
  H      -2.276613     -0.393032      1.982524
  H      -2.163654     -1.501511      3.363576
  H      -0.678570     -3.390925      3.387889
  H       1.348103     -4.486334      2.457401
  H       2.601614     -3.920841     -1.016173
  H       2.675562     -5.011259      0.405796
  H       1.083914     -1.984174     -1.037798
  H      -0.929115     -0.882326     -0.102013
  H      -8.837365     -5.077934      5.530231
  H      -8.192338     -6.550285      4.775631
  H      -7.315849     -5.784454      6.126620
  H      -6.908537     -3.765362      4.741767
  H      -7.297727     -3.945933      2.225259
  H      -8.454395     -5.249963      2.570043
  H     -10.651452     -4.718815      3.589137
  H     -12.313077     -2.993362      4.226991
  H     -11.736611      0.664807      3.953772
  H     -12.963246     -0.616132      4.221686
  H      -9.339741      0.075738      3.698291
  H      -7.678415     -1.649075      3.047997
  H      -0.472207     -3.676757      7.406713
  H      -0.188926     -3.994634      5.680049
  H      -0.428719     -5.348249      6.810292
  H      -2.481109     -3.165173      6.162171
  H      -4.097016     -4.219978      7.478577
  H      -2.626193     -4.202957      8.467075
  H      -1.400802     -6.429635      8.858990
  H      -1.549241     -8.903952      8.857603
  H      -4.492161    -10.840453      7.745017
  H      -2.850876    -10.934305      8.466247
  H      -5.289877     -8.685886      6.734290
  H      -5.120032     -6.209630      6.701440
  N      -4.747981     -2.447950      4.952537
  H      -5.053908     -2.635865      5.913839
  H      -5.533055     -1.969565      4.496585
  H      -3.995668     -1.754380      5.025096
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559928343268
  N      -3.523687     -3.581459      2.148887
  C      -3.031386     -4.500039      1.115533
  C      -2.551600     -5.777409      1.784725
  N      -3.511729     -6.184460      2.849825
  C      -4.745115     -6.809097      2.291666
  C      -5.887596     -6.653436      3.285673
  N      -5.849774     -5.295603      3.835764
  Mo     -4.114588     -4.356061      3.856317
  N      -2.713848     -4.945922      5.115656
  C      -2.004724     -6.192190      4.798616
  C      -2.875226     -7.042171      3.890131
  H      -1.791634     -6.780820      5.703573
  H      -1.028554     -5.978265      4.323774
  H      -3.685219     -7.479800      4.487483
  H      -2.307816     -7.861892      3.419476
  H      -6.834137     -6.847064      2.754672
  H      -5.819229     -7.413377      4.086290
  H      -4.991959     -6.266005      1.369419
  H      -4.553091     -7.864554      2.036502
  H      -2.182152     -4.070712      0.561789
  H      -3.819445     -4.715294      0.369884
  H      -1.590258     -5.578387      2.276562
  H      -2.410728     -6.597759      1.061448
  C      -3.900276     -1.861532      0.367068
  C      -3.529528     -2.145663      1.823570
  C      -2.204066     -1.453026      2.260458
  C      -0.953278     -2.069443      1.697927
  C      -0.288740     -3.087931      2.400021
  C       0.837192     -3.711730      1.866844
  C       1.338069     -3.327610      0.615267
  C       2.560393     -3.975590      0.051216
  Cl      4.075652     -3.138356      0.630632
  C       0.689558     -2.298920     -0.081429
  C      -0.438500     -1.677999      0.453113
  C      -7.912362     -5.588576      5.216835
  C      -7.140194     -4.716037      4.225048
  C      -7.995721     -4.344976      2.979383
  C      -9.038314     -3.308880      3.297540
  C     -10.354975     -3.657556      3.628199
  C     -11.285938     -2.682216      3.985002
  C     -10.927026     -1.328656      4.017293
  C     -11.916650     -0.285927      4.421428
  Cl    -11.818984      0.047362      6.216363
  C      -9.616174     -0.971683      3.671347
  C      -8.688903     -1.948783      3.317500
  C      -0.785245     -4.325867      6.592787
  C      -2.292329     -4.241879      6.339601
  C      -3.131416     -4.675716      7.586466
  C      -3.249630     -6.164137      7.753371
  C      -2.259693     -6.921662      8.397038
  C      -2.320424     -8.315247      8.404789
  C      -3.383997     -8.987448      7.787688
  C      -3.412507    -10.478221      7.721466
  Cl     -2.752151    -11.055133      6.112131
  C      -4.410079     -8.232279      7.203584
  C      -4.340264     -6.842014      7.186182
  H      -4.854474     -2.343774      0.111019
  H      -4.011674     -0.778812      0.215917
  H      -3.134241     -2.220175     -0.333396
  H      -4.318907     -1.684374      2.441775
  H      -2.266750     -0.389318      1.981078
  H      -2.153618     -1.501987      3.360528
  H      -0.673180     -3.397668      3.374863
  H       1.345566     -4.497493      2.431362
  H       2.591504     -3.917051     -1.042177
  H       2.663303     -5.018302      0.371637
  H       1.080621     -1.977718     -1.049557
  H      -0.924854     -0.873440     -0.102993
  H      -8.840723     -5.085898      5.521148
  H      -8.184540     -6.555526      4.769410
  H      -7.314296     -5.780756      6.118892
  H      -6.915445     -3.764605      4.733228
  H      -7.307007     -3.952289      2.214767
  H      -8.467970     -5.251012      2.569068
  H     -10.656306     -4.707351      3.601385
  H     -12.307070     -2.973223      4.241769
  H     -11.727204      0.677776      3.936236
  H     -12.949706     -0.599749      4.237451
  H      -9.327347      0.082016      3.677407
  H      -7.676649     -1.651902      3.025315
  H      -0.517995     -3.686915      7.445810
  H      -0.221907     -3.975433      5.716053
  H      -0.456877     -5.348283      6.822906
  H      -2.520745     -3.173577      6.186543
  H      -4.144715     -4.257297      7.474447
  H      -2.683529     -4.211598      8.478885
  H      -1.422850     -6.415841      8.883400
  H      -1.528955     -8.892135      8.888469
  H      -4.428782    -10.883343      7.776347
  H      -2.779998    -10.945689      8.483313
  H      -5.261693     -8.743837      6.747845
  H      -5.134235     -6.264013      6.708588
  N      -4.748420     -2.435879      4.954053
  H      -5.018407     -2.621963      5.926003
  H      -5.554986     -1.973442      4.520229
  H      -4.003909     -1.731809      4.995088
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559948103691
  N      -3.532192     -3.589571      2.136762
  C      -3.041772     -4.515039      1.108131
  C      -2.564320     -5.790173      1.783466
  N      -3.524275     -6.188706      2.851742
  C      -4.758272     -6.816022      2.297276
  C      -5.900138     -6.654292      3.291621
  N      -5.861802     -5.293383      3.834708
  Mo     -4.125887     -4.354419      3.849464
  N      -2.731188     -4.943718      5.117091
  C      -2.019923     -6.190145      4.803191
  C      -2.886417     -7.043683      3.893462
  H      -1.809724     -6.777384      5.709769
  H      -1.042664     -5.975395      4.331148
  H      -3.695550     -7.484100      4.489881
  H      -2.314793     -7.860893      3.423779
  H      -6.847254     -6.850783      2.762735
  H      -5.829789     -7.409070      4.096902
  H      -5.005711     -6.277612      1.372581
  H      -4.567459     -7.873162      2.048833
  H      -2.192208     -4.090430      0.551472
  H      -3.831358     -4.732928      0.364937
  H      -1.602426     -5.590529      2.273620
  H      -2.426676     -6.614693      1.064493
  C      -3.905002     -1.884401      0.339316
  C      -3.540115     -2.156713      1.799697
  C      -2.220425     -1.453269      2.238818
  C      -0.961329     -2.066596      1.692280
  C      -0.292336     -3.070045      2.411333
  C       0.842508     -3.689603      1.893172
  C       1.348284     -3.316238      0.640225
  C       2.579813     -3.960277      0.091795
  Cl      4.083875     -3.104059      0.672574
  C       0.695866     -2.301572     -0.072746
  C      -0.441175     -1.684727      0.446979
  C      -7.917545     -5.579893      5.227608
  C      -7.150900     -4.713130      4.226362
  C      -8.013521     -4.349457      2.983563
  C      -9.044620     -3.302085      3.301137
  C     -10.359597     -3.637191      3.650985
  C     -11.278562     -2.651218      4.009210
  C     -10.909017     -1.300416      4.023195
  C     -11.885785     -0.246100      4.428487
  Cl    -11.755439      0.113456      6.216125
  C      -9.599896     -0.957101      3.657843
  C      -8.684603     -1.944707      3.303044
  C      -0.813770     -4.322252      6.609427
  C      -2.319750     -4.245348      6.346501
  C      -3.165598     -4.692795      7.582808
  C      -3.259931     -6.183202      7.744191
  C      -2.265825     -6.923175      8.401119
  C      -2.300344     -8.317507      8.405918
  C      -3.340597     -9.007998      7.770609
  C      -3.341782    -10.498984      7.704798
  Cl     -2.656563    -11.065253      6.102154
  C      -4.370195     -8.271302      7.169234
  C      -4.327483     -6.880131      7.156407
  H      -4.856553     -2.370772      0.082365
  H      -4.018480     -0.803215      0.180211
  H      -3.134851     -2.246195     -0.354542
  H      -4.334120     -1.693241      2.410207
  H      -2.288393     -0.393457      1.946851
  H      -2.177334     -1.491306      3.339418
  H      -0.679620     -3.370177      3.387915
  H       1.354650     -4.463468      2.470215
  H       2.618099     -3.913052     -1.001775
  H       2.689260     -4.998331      0.424407
  H       1.090923     -1.987764     -1.041431
  H      -0.930175     -0.890801     -0.121525
  H      -8.844181     -5.075576      5.533806
  H      -8.190919     -6.549626      4.787674
  H      -7.314038     -5.765583      6.126907
  H      -6.923806     -3.758839      4.728340
  H      -7.328182     -3.970321      2.209460
  H      -8.496535     -5.256307      2.588292
  H     -10.669107     -4.684643      3.638815
  H     -12.298387     -2.931606      4.281560
  H     -11.699462      0.709042      3.925751
  H     -12.923253     -0.557162      4.266822
  H      -9.303032      0.094119      3.649756
  H      -7.673697     -1.659192      2.996089
  H      -0.556121     -3.689510      7.469771
  H      -0.247520     -3.960395      5.739449
  H      -0.480760     -5.344539      6.831963
  H      -2.553322     -3.177278      6.200113
  H      -4.184223     -4.291609      7.458841
  H      -2.733481     -4.222520      8.479686
  H      -1.446745     -6.402577      8.901398
  H      -1.506583     -8.880322      8.901768
  H      -4.350765    -10.922732      7.750919
  H      -2.707685    -10.954319      8.472436
  H      -5.202900     -8.798811      6.697704
  H      -5.123536     -6.315723      6.666329
  N      -4.749103     -2.426332      4.937729
  H      -4.995338     -2.603951      5.917326
  H      -5.568208     -1.973813      4.517342
  H      -4.008328     -1.717472      4.953911
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.559982337460
  N      -3.531496     -3.580374      2.137651
  C      -3.036464     -4.502201      1.108303
  C      -2.557642     -5.778087      1.780742
  N      -3.517944     -6.181723      2.846761
  C      -4.749481     -6.810754      2.289050
  C      -5.892839     -6.654410      3.281752
  N      -5.859444     -5.294625      3.827387
  Mo     -4.126159     -4.351377      3.847680
  N      -2.731255     -4.939589      5.116233
  C      -2.016780     -6.183455      4.800408
  C      -2.878418     -7.037147      3.886830
  H      -1.807876     -6.772163      5.706542
  H      -1.038796     -5.965078      4.331548
  H      -3.686252     -7.484787      4.479496
  H      -2.301210     -7.848933      3.414283
  H      -6.839055     -6.852342      2.751678
  H      -5.821555     -7.410317      4.086045
  H      -4.995765     -6.270823      1.364917
  H      -4.555195     -7.866943      2.039022
  H      -2.185871     -4.073553      0.556084
  H      -3.823244     -4.719111      0.361838
  H      -1.596273     -5.579237      2.272400
  H      -2.419024     -6.600510      1.059415
  C      -3.902510     -1.868410      0.345804
  C      -3.537160     -2.146828      1.805113
  C      -2.215443     -1.448213      2.244446
  C      -0.959723     -2.064997      1.694446
  C      -0.295441     -3.074759      2.408757
  C       0.834668     -3.699180      1.886299
  C       1.340038     -3.324889      0.633580
  C       2.565876     -3.975516      0.080537
  Cl      4.077330     -3.131200      0.659578
  C       0.692212     -2.304163     -0.074847
  C      -0.440150     -1.682463      0.449157
  C      -7.912950     -5.590230      5.222577
  C      -7.150401     -4.720435      4.220544
  C      -8.015967     -4.359343      2.978955
  C      -9.045144     -3.310317      3.297841
  C     -10.358612     -3.643528      3.654792
  C     -11.274567     -2.656070      4.016469
  C     -10.903490     -1.305682      4.026574
  C     -11.876685     -0.249744      4.436278
  Cl    -11.735323      0.112388      6.222491
  C      -9.596253     -0.964251      3.652919
  C      -8.683874     -1.953330      3.295005
  C      -0.816708     -4.321884      6.612824
  C      -2.322317     -4.243563      6.347579
  C      -3.169799     -4.691611      7.582114
  C      -3.265030     -6.181559      7.745965
  C      -2.272045     -6.920580      8.405522
  C      -2.307665     -8.314800      8.414046
  C      -3.347896     -9.006218      7.779635
  C      -3.351339    -10.497467      7.721223
  Cl     -2.663337    -11.075877      6.124525
  C      -4.375951     -8.270161      7.174725
  C      -4.332082     -6.879145      7.158281
  H      -4.853401     -2.354716      0.086254
  H      -4.017705     -0.786535      0.192391
  H      -3.131711     -2.224943     -0.350249
  H      -4.330154     -1.683310      2.417152
  H      -2.280798     -0.387631      1.954258
  H      -2.170813     -1.487312      3.344986
  H      -0.682945     -3.376329      3.384870
  H       1.343481     -4.478079      2.459615
  H       2.601745     -3.926108     -1.013057
  H       2.668838     -5.015207      0.410302
  H       1.087225     -1.989405     -1.043303
  H      -0.925867     -0.883914     -0.115813
  H      -8.839954     -5.088165      5.531293
  H      -8.185741     -6.559976      4.782059
  H      -7.307058     -5.775696      6.120390
  H      -6.926757     -3.765505      4.722936
  H      -7.333003     -3.982980      2.201405
  H      -8.501140     -5.266776      2.587452
  H     -10.669283     -4.690730      3.645568
  H     -12.293280     -2.934929      4.294748
  H     -11.692446      0.704497      3.930982
  H     -12.915492     -0.559782      4.281095
  H      -9.298524      0.086768      3.640989
  H      -7.674447     -1.669419      2.981449
  H      -0.559785     -3.687049      7.471886
  H      -0.248355     -3.963290      5.742999
  H      -0.485656     -5.344049      6.839395
  H      -2.554121     -3.174769      6.202705
  H      -4.188014     -4.289324      7.457927
  H      -2.737930     -4.221072      8.479158
  H      -1.453192     -6.399145      8.905513
  H      -1.514878     -8.876921      8.912375
  H      -4.361157    -10.919316      7.767609
  H      -2.720008    -10.949364      8.493232
  H      -5.208264     -8.798273      6.702967
  H      -5.127275     -6.315315      6.666097
  N      -4.756522     -2.429193      4.936584
  H      -5.009151     -2.609093      5.914269
  H      -5.573318     -1.975103      4.513116
  H      -4.016329     -1.719777      4.960083
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560003144793
  N      -3.537647     -3.574902      2.133040
  C      -3.039077     -4.493387      1.102569
  C      -2.558362     -5.769754      1.772358
  N      -3.518393     -6.178253      2.837097
  C      -4.748001     -6.809162      2.277041
  C      -5.892334     -6.658388      3.268974
  N      -5.862539     -5.299863      3.817482
  Mo     -4.132780     -4.350874      3.841325
  N      -2.738410     -4.939476      5.110909
  C      -2.019620     -6.180258      4.792611
  C      -2.876301     -7.034360      3.875103
  H      -1.810889     -6.770320      5.697996
  H      -1.041423     -5.957357      4.326397
  H      -3.682319     -7.490116      4.463817
  H      -2.293304     -7.840114      3.399065
  H      -6.838240     -6.856962      2.738480
  H      -5.819895     -7.415778      4.071914
  H      -4.993743     -6.267737      1.353655
  H      -4.550061     -7.864266      2.025044
  H      -2.188431     -4.060890      0.553274
  H      -3.824038     -4.709736      0.353997
  H      -1.597272     -5.571621      2.264795
  H      -2.419199     -6.590469      1.049051
  C      -3.907599     -1.858424      0.345101
  C      -3.543326     -2.140861      1.804082
  C      -2.222429     -1.443261      2.246269
  C      -0.966078     -2.061878      1.700231
  C      -0.306336     -3.072830      2.416936
  C       0.824185     -3.699762      1.898378
  C       1.334260     -3.327145      0.647133
  C       2.560112     -3.981085      0.098357
  Cl      4.071991     -3.140692      0.681534
  C       0.690743     -2.305391     -0.063864
  C      -0.441987     -1.681126      0.456265
  C      -7.908845     -5.601367      5.223394
  C      -7.154228     -4.731356      4.215402
  C      -8.028032     -4.377249      2.977274
  C      -9.048244     -3.319380      3.296246
  C     -10.358591     -3.641557      3.673946
  C     -11.264141     -2.645167      4.037543
  C     -10.885619     -1.296828      4.028260
  C     -11.847083     -0.231253      4.440649
  Cl    -11.674198      0.152597      6.219344
  C      -9.581926     -0.966571      3.632700
  C      -8.679753     -1.964470      3.273465
  C      -0.825718     -4.319561      6.609150
  C      -2.331642     -4.244727      6.343813
  C      -3.178786     -4.695740      7.576902
  C      -3.266997     -6.185538      7.744353
  C      -2.272805     -6.917804      8.409649
  C      -2.302364     -8.312103      8.422911
  C      -3.337438     -9.010375      7.787247
  C      -3.335050    -10.501799      7.737231
  Cl     -2.639526    -11.088990      6.147629
  C      -4.366093     -8.280881      7.175448
  C      -4.328336     -6.889791      7.154522
  H      -4.856336     -2.347081      0.082296
  H      -4.026746     -0.776355      0.196022
  H      -3.134606     -2.208668     -0.351806
  H      -4.337303     -1.679067      2.416195
  H      -2.286009     -0.382672      1.955394
  H      -2.180771     -1.480525      3.346976
  H      -0.697994     -3.373848      3.391546
  H       1.329614     -4.479467      2.473556
  H       2.599587     -3.932641     -0.995157
  H       2.659193     -5.020901      0.428960
  H       1.089565     -1.991692     -1.031073
  H      -0.924143     -0.881561     -0.110264
  H      -8.835959     -5.101551      5.535254
  H      -8.181146     -6.573032      4.786708
  H      -7.298063     -5.782416      6.118747
  H      -6.932388     -3.774308      4.714408
  H      -7.350327     -4.012180      2.189877
  H      -8.521927     -5.285357      2.598366
  H     -10.675061     -4.687010      3.679364
  H     -12.280518     -2.915214      4.332451
  H     -11.667139      0.715775      3.920443
  H     -12.889760     -0.538117      4.306609
  H      -9.279014      0.082652      3.604748
  H      -7.673403     -1.689736      2.942369
  H      -0.570142     -3.682256      7.466797
  H      -0.258195     -3.961684      5.738605
  H      -0.492392     -5.340354      6.838564
  H      -2.565114     -3.175990      6.200646
  H      -4.198548     -4.298132      7.450147
  H      -2.751544     -4.221327      8.474273
  H      -1.458479     -6.390857      8.911219
  H      -1.508996     -8.869027      8.926082
  H      -4.343344    -10.927341      7.783107
  H      -2.704764    -10.946212      8.514448
  H      -5.193715     -8.814380      6.701505
  H      -5.123690     -6.330957      6.657052
  N      -4.768233     -2.433149      4.931252
  H      -5.023722     -2.614740      5.907991
  H      -5.584372     -1.978088      4.507351
  H      -4.028906     -1.722920      4.958980
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7144.908483497871
  N      -3.548125     -3.573479      2.129388
  C      -3.043676     -4.488521      1.098652
  C      -2.560304     -5.764583      1.766797
  N      -3.520798     -6.178676      2.829519
  C      -4.746896     -6.813587      2.265538
  C      -5.893852     -6.669821      3.255089
  N      -5.869424     -5.312604      3.806792
  Mo     -4.145587     -4.354061      3.835798
  N      -2.754753     -4.942776      5.109829
  C      -2.027968     -6.178752      4.790090
  C      -2.875714     -7.034721      3.866063
  H      -1.819988     -6.769984      5.694958
  H      -1.049071     -5.948921      4.328816
  H      -3.679745     -7.501749      4.448501
  H      -2.283820     -7.832199      3.386875
  H      -6.838623     -6.869547      2.722923
  H      -5.820683     -7.428855      4.056533
  H      -4.991702     -6.271252      1.342439
  H      -4.543265     -7.867253      2.011862
  H      -2.193110     -4.051381      0.552830
  H      -3.825736     -4.705675      0.347265
  H      -1.600210     -5.566055      2.260907
  H      -2.418962     -6.583767      1.042058
  C      -3.920712     -1.855136      0.343440
  C      -3.557309     -2.139152      1.802494
  C      -2.239424     -1.437890      2.247238
  C      -0.980195     -2.052783      1.703955
  C      -0.320112     -3.062469      2.422054
  C       0.813669     -3.686241      1.906713
  C       1.326522     -3.311811      0.657204
  C       2.555571     -3.962601      0.112103
  Cl      4.063743     -3.119874      0.700949
  C       0.682391     -2.291433     -0.055393
  C      -0.453502     -1.670277      0.461577
  C      -7.903345     -5.620254      5.230493
  C      -7.162071     -4.751786      4.211299
  C      -8.049545     -4.410808      2.978572
  C      -9.049947     -3.332908      3.293545
  C     -10.354592     -3.628885      3.710088
  C     -11.238051     -2.612135      4.072171
  C     -10.842812     -1.269506      4.021463
  C     -11.779762     -0.181960      4.432898
  Cl    -11.547190      0.249456      6.193630
  C      -9.545458     -0.965799      3.585628
  C      -8.664958     -1.983766      3.228979
  C      -0.850027     -4.317209      6.616407
  C      -2.355600     -4.249995      6.346541
  C      -3.204806     -4.709456      7.574239
  C      -3.276714     -6.199728      7.744147
  C      -2.279577     -6.918752      8.419477
  C      -2.294058     -8.313235      8.437091
  C      -3.316404     -9.024962      7.795396
  C      -3.298120    -10.516446      7.753723
  Cl     -2.585831    -11.107285      6.173614
  C      -4.347298     -8.308760      7.171806
  C      -4.324798     -6.917439      7.146976
  H      -4.865467     -2.349666      0.077411
  H      -4.047465     -0.773457      0.197646
  H      -3.144113     -2.197047     -0.353681
  H      -4.353862     -1.680847      2.413889
  H      -2.305280     -0.377296      1.956628
  H      -2.200023     -1.473734      3.348082
  H      -0.714307     -3.365630      3.394892
  H       1.319415     -4.464868      2.483049
  H       2.598716     -3.913496     -0.981248
  H       2.655524     -5.002532      0.442157
  H       1.083326     -1.976214     -1.021211
  H      -0.936012     -0.871494     -0.105714
  H      -8.831445     -5.124281      5.545603
  H      -8.172990     -6.596463      4.802256
  H      -7.285069     -5.791075      6.122686
  H      -6.942688     -3.790472      4.702828
  H      -7.379995     -4.070133      2.173579
  H      -8.561481     -5.319139      2.624902
  H     -10.684068     -4.669618      3.747223
  H     -12.250168     -2.861357      4.398298
  H     -11.606487      0.748200      3.880912
  H     -12.829296     -0.480467      4.339797
  H      -9.230492      0.078444      3.524403
  H      -7.663769     -1.730725      2.866459
  H      -0.600296     -3.678176      7.474525
  H      -0.281971     -3.956704      5.747410
  H      -0.511866     -5.335966      6.847862
  H      -2.593916     -3.181862      6.206569
  H      -4.228026     -4.323243      7.439902
  H      -2.789791     -4.228624      8.474067
  H      -1.475536     -6.381017      8.926117
  H      -1.498868     -8.859916      8.948514
  H      -4.302116    -10.952458      7.795850
  H      -2.668695    -10.949030      8.538308
  H      -5.164338     -8.853033      6.691800
  H      -5.121345     -6.368557      6.640553
  N      -4.788981     -2.440438      4.924530
  H      -5.046329     -2.622954      5.900739
  H      -5.605501     -1.985713      4.500564
  H      -4.051559     -1.728236      4.955309
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560020305447
  N      -3.548995     -3.574476      2.129750
  C      -3.044119     -4.489417      1.098950
  C      -2.560121     -5.765298      1.767078
  N      -3.520555     -6.179971      2.829884
  C      -4.746492     -6.815276      2.265674
  C      -5.893717     -6.671994      3.254985
  N      -5.869293     -5.314788      3.806836
  Mo     -4.146251     -4.355130      3.836218
  N      -2.755334     -4.943673      5.110159
  C      -2.027867     -6.179454      4.790811
  C      -2.875215     -7.035808      3.866638
  H      -1.819679     -6.770326      5.695852
  H      -1.048976     -5.949395      4.329622
  H      -3.679246     -7.503342      4.448723
  H      -2.282947     -7.833069      3.387529
  H      -6.838437     -6.871620      2.722683
  H      -5.820814     -7.431218      4.056270
  H      -4.991186     -6.272886      1.342557
  H      -4.542360     -7.868786      2.011669
  H      -2.193896     -4.051873      0.552961
  H      -3.826064     -4.706984      0.347552
  H      -1.600028     -5.566558      2.261078
  H      -2.418479     -6.584435      1.042313
  C      -3.923000     -1.856638      0.343789
  C      -3.559156     -2.140014      1.802849
  C      -2.241825     -1.437337      2.247181
  C      -0.982086     -2.051112      1.703743
  C      -0.321014     -3.059980      2.422166
  C       0.813243     -3.683155      1.906970
  C       1.325591     -3.308853      0.657203
  C       2.554969     -3.959056      0.112188
  Cl      4.062664     -3.115195      0.700457
  C       0.680562     -2.289151     -0.055715
  C      -0.455771     -1.668588      0.461132
  C      -7.904580     -5.621649      5.229743
  C      -7.161943     -4.753747      4.211075
  C      -8.049424     -4.413034      2.978040
  C      -9.048457     -3.333791      3.292887
  C     -10.353040     -3.627765      3.711149
  C     -11.234786     -2.609450      4.073349
  C     -10.837873     -1.267323      4.020955
  C     -11.772914     -0.178218      4.432612
  Cl    -11.537088      0.254628      6.192556
  C      -9.540605     -0.965634      3.583299
  C      -8.661753     -1.985106      3.226617
  C      -0.851048     -4.316655      6.617048
  C      -2.356593     -4.250183      6.346891
  C      -3.205877     -4.709837      7.574337
  C      -3.277090     -6.200194      7.744150
  C      -2.280180     -6.919039      8.420157
  C      -2.294556     -8.313576      8.437755
  C      -3.316492     -9.025554      7.795404
  C      -3.297868    -10.517056      7.754020
  Cl     -2.584134    -11.107971      6.174713
  C      -4.347005     -8.309511      7.171031
  C      -4.324612     -6.918137      7.146222
  H      -4.867295     -2.352282      0.078071
  H      -4.050939     -0.775113      0.197694
  H      -3.146214     -2.197844     -0.353502
  H      -4.356023     -1.682404      2.414291
  H      -2.308502     -0.376757      1.956641
  H      -2.202231     -1.472763      3.348059
  H      -0.714878     -3.363197      3.395079
  H       1.319548     -4.461188      2.483646
  H       2.597970     -3.910463     -0.981208
  H       2.655529     -4.998809      0.442677
  H       1.081094     -1.974094     -1.021771
  H      -0.939090     -0.870434     -0.106379
  H      -8.832985     -5.124978      5.543135
  H      -8.174414     -6.597788      4.801347
  H      -7.287968     -5.793190      6.124983
  H      -6.942573     -3.792270      4.702137
  H      -7.379984     -4.073471      2.172487
  H      -8.562429     -5.321041      2.625045
  H     -10.683753     -4.668068      3.749570
  H     -12.246867     -2.856979      4.400914
  H     -11.599398      0.751233      3.879471
  H     -12.822978     -0.475481      4.341413
  H      -9.224416      0.078175      3.520737
  H      -7.660595     -1.733763      2.862797
  H      -0.601734     -3.677136      7.474960
  H      -0.282994     -3.956217      5.747988
  H      -0.512337     -5.335123      6.849076
  H      -2.595416     -3.182223      6.206561
  H      -4.229203     -4.324022      7.439375
  H      -2.791979     -4.228823      8.474592
  H      -1.476571     -6.381136      8.927323
  H      -1.499635     -8.860182      8.949709
  H      -4.301830    -10.953241      7.795457
  H      -2.669063    -10.949260      8.539339
  H      -5.163766     -8.853771      6.690484
  H      -5.120822     -6.369336      6.639215
  N      -4.790817     -2.441695      4.924284
  H      -5.048429     -2.623837      5.900547
  H      -5.607444     -1.987062      4.500257
  H      -4.053724     -1.729101      4.955242
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560024982603
  N      -3.550633     -3.576856      2.131641
  C      -3.047972     -4.492492      1.100424
  C      -2.563732     -5.768248      1.768754
  N      -3.523316     -6.181756      2.832380
  C      -4.750029     -6.816363      2.269534
  C      -5.896633     -6.671282      3.259584
  N      -5.870574     -5.314026      3.811250
  Mo     -4.146222     -4.356393      3.838658
  N      -2.753416     -4.944586      5.110116
  C      -2.027953     -6.181446      4.791017
  C      -2.878366     -7.037483      3.869252
  H      -1.818475     -6.771933      5.695932
  H      -1.049696     -5.953245      4.327529
  H      -3.682898     -7.501043      4.453957
  H      -2.289473     -7.837854      3.391347
  H      -6.841445     -6.870199      2.727214
  H      -5.824237     -7.430552      4.060788
  H      -4.995806     -6.274327      1.346495
  H      -4.547434     -7.870139      2.015610
  H      -2.198456     -4.056288      0.552327
  H      -3.831356     -4.710358      0.350636
  H      -1.603385     -5.568719      2.261993
  H      -2.421960     -6.587564      1.044318
  C      -3.923674     -1.859926      0.344927
  C      -3.560638     -2.142392      1.804244
  C      -2.242965     -1.440402      2.249007
  C      -0.983158     -2.054395      1.705662
  C      -0.321860     -3.063285      2.423951
  C       0.812687     -3.685919      1.908757
  C       1.325335     -3.310771      0.659315
  C       2.555544     -3.959657      0.114286
  Cl      4.062171     -3.114409      0.703574
  C       0.680161     -2.291058     -0.053274
  C      -0.456503     -1.671108      0.463485
  C      -7.910563     -5.620138      5.226299
  C      -7.163238     -4.750600      4.212700
  C      -8.045244     -4.404328      2.977327
  C      -9.046717     -3.327305      3.291632
  C     -10.354244     -3.624219      3.698470
  C     -11.239498     -2.608455      4.058989
  C     -10.843128     -1.265864      4.016924
  C     -11.782404     -0.179591      4.426373
  Cl    -11.563567      0.242520      6.191279
  C      -9.542550     -0.961110      3.591548
  C      -8.660400     -1.978072      3.235916
  C      -0.845873     -4.316278      6.612053
  C      -2.351829     -4.249710      6.345046
  C      -3.198254     -4.708469      7.575295
  C      -3.270077     -6.199026      7.744521
  C      -2.271196     -6.918816      8.416518
  C      -2.286049     -8.313325      8.433254
  C      -3.310521     -9.024412      7.794319
  C      -3.291893    -10.515920      7.749591
  Cl     -2.582071    -11.101540      6.166169
  C      -4.343344     -8.307611      7.174714
  C      -4.320441     -6.916197      7.150580
  H      -4.868945     -2.354025      0.079688
  H      -4.049154     -0.778375      0.197093
  H      -3.147414     -2.204277     -0.351312
  H      -4.357239     -1.684208      2.415569
  H      -2.309139     -0.379719      1.958955
  H      -2.203564     -1.477212      3.349843
  H      -0.715544     -3.366527      3.397032
  H       1.319066     -4.463939      2.485376
  H       2.598803     -3.910246     -0.979053
  H       2.657164     -4.999455      0.444228
  H       1.080786     -1.975600     -1.019167
  H      -0.939956     -0.873024     -0.104023
  H      -8.839776     -5.123598      5.537499
  H      -8.178969     -6.595156      4.794640
  H      -7.298022     -5.793987      6.122330
  H      -6.943506     -3.790856      4.706999
  H      -7.371513     -4.059822      2.177479
  H      -8.555437     -5.310979      2.616993
  H     -10.684655     -4.664895      3.729017
  H     -12.254005     -2.858493      4.377074
  H     -11.603944      0.753230      3.880553
  H     -12.831406     -0.476770      4.323474
  H      -9.226346      0.083164      3.537445
  H      -7.656318     -1.723996      2.882149
  H      -0.594757     -3.677333      7.469842
  H      -0.279489     -3.955335      5.741999
  H      -0.506910     -5.335008      6.842394
  H      -2.591356     -3.182098      6.203727
  H      -4.221763     -4.322193      7.443413
  H      -2.781079     -4.228151      8.474303
  H      -1.465193     -6.381723      8.920729
  H      -1.489398     -8.860542      8.941864
  H      -4.295801    -10.952093      7.792246
  H      -2.661065    -10.950315      8.532044
  H      -5.162549     -8.851107      6.697520
  H      -5.118569     -6.366956      6.647025
  N      -4.789122     -2.441724      4.927536
  H      -5.047720     -2.624000      5.903442
  H      -5.604634     -1.986319      4.502371
  H      -4.051064     -1.730191      4.958966
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560011726610
  N      -3.586627     -3.583883      2.139175
  C      -3.076586     -4.491591      1.104586
  C      -2.582308     -5.765982      1.767907
  N      -3.538797     -6.192140      2.829417
  C      -4.758673     -6.835150      2.261099
  C      -5.909960     -6.703625      3.247533
  N      -5.892541     -5.350379      3.808562
  Mo     -4.180087     -4.373644      3.842839
  N      -2.787895     -4.960544      5.114944
  C      -2.048084     -6.187824      4.791947
  C      -2.886153     -7.047446      3.861952
  H      -1.834695     -6.780249      5.694584
  H      -1.070886     -5.947295      4.332514
  H      -3.686369     -7.527129      4.439760
  H      -2.286064     -7.836568      3.379346
  H      -6.851887     -6.902321      2.709863
  H      -5.837881     -7.468501      4.043450
  H      -5.006404     -6.291435      1.339552
  H      -4.545876     -7.885606      2.001958
  H      -2.231011     -4.046668      0.557389
  H      -3.857998     -4.713028      0.353808
  H      -1.623476     -5.561943      2.262151
  H      -2.433879     -6.581064      1.040034
  C      -3.971557     -1.864855      0.357225
  C      -3.608612     -2.148441      1.816332
  C      -2.297533     -1.437238      2.265432
  C      -1.031077     -2.037628      1.722019
  C      -0.362109     -3.043573      2.437519
  C       0.780606     -3.652200      1.923337
  C       1.294123     -3.265056      0.677879
  C       2.533883     -3.897105      0.134296
  Cl      4.028328     -3.039373      0.735975
  C       0.640973     -2.248461     -0.031756
  C      -0.503703     -1.642643      0.483843
  C      -7.925817     -5.668728      5.230965
  C      -7.188849     -4.797471      4.211978
  C      -8.080338     -4.463537      2.978334
  C      -9.035123     -3.339680      3.272936
  C     -10.336825     -3.571177      3.736265
  C     -11.172723     -2.509027      4.081041
  C     -10.731956     -1.184827      3.965645
  C     -11.617742     -0.048852      4.358894
  Cl    -11.302565      0.456690      6.087089
  C      -9.437708     -0.946009      3.482732
  C      -8.604398     -2.008688      3.143609
  C      -0.888552     -4.312273      6.619312
  C      -2.395100     -4.265536      6.352991
  C      -3.235216     -4.743372      7.579794
  C      -3.268646     -6.235263      7.751379
  C      -2.255565     -6.926366      8.432167
  C      -2.234823     -8.320601      8.454570
  C      -3.236710     -9.060458      7.812633
  C      -3.178639    -10.551265      7.774475
  Cl     -2.440971    -11.123784      6.199498
  C      -4.283038     -8.373161      7.182661
  C      -4.296073     -6.981662      7.153273
  H      -4.909417     -2.370738      0.087748
  H      -4.111108     -0.784569      0.212809
  H      -3.189201     -2.196292     -0.338383
  H      -4.409938     -1.699272      2.428037
  H      -2.371671     -0.375578      1.980970
  H      -2.259691     -1.477910      3.366211
  H      -0.756161     -3.356113      3.407614
  H       1.292573     -4.427832      2.498156
  H       2.581614     -3.840263     -0.958487
  H       2.645417     -4.937901      0.457762
  H       1.041615     -1.924379     -0.994768
  H      -0.993372     -0.846619     -0.081187
  H      -8.864373     -5.183720      5.532647
  H      -8.176944     -6.652115      4.808169
  H      -7.317404     -5.822997      6.131224
  H      -6.976114     -3.833403      4.700106
  H      -7.409334     -4.168792      2.156901
  H      -8.628589     -5.362392      2.656696
  H     -10.702134     -4.596838      3.823292
  H     -12.183525     -2.707742      4.443978
  H     -11.438008      0.848398      3.756708
  H     -12.678824     -0.316934      4.320261
  H      -9.087966      0.082799      3.370362
  H      -7.604397     -1.807315      2.746815
  H      -0.645593     -3.670338      7.477245
  H      -0.327463     -3.943318      5.749096
  H      -0.535892     -5.326314      6.849460
  H      -2.650252     -3.201021      6.216574
  H      -4.267464     -4.383683      7.441031
  H      -2.836859     -4.251084      8.480868
  H      -1.466603     -6.366501      8.938420
  H      -1.427572     -8.845250      8.970165
  H      -4.171184    -11.013266      7.811360
  H      -2.543516    -10.965232      8.564490
  H      -5.084598     -8.939449      6.702154
  H      -5.103715     -6.454869      6.641095
  N      -4.839727     -2.467188      4.933296
  H      -5.109041     -2.653784      5.905593
  H      -5.651131     -2.008807      4.502937
  H      -4.103211     -1.754536      4.977367
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560034330410
  N      -3.567326     -3.582840      2.137404
  C      -3.060967     -4.494705      1.104569
  C      -2.569266     -5.768843      1.770634
  N      -3.525632     -6.189177      2.834422
  C      -4.748642     -6.829954      2.270611
  C      -5.896812     -6.692111      3.259978
  N      -5.876240     -5.336395      3.815433
  Mo     -4.158697     -4.367395      3.843707
  N      -2.763536     -4.951787      5.113778
  C      -2.030479     -6.183768      4.793437
  C      -2.875160     -7.043103      3.869266
  H      -1.817765     -6.774336      5.697486
  H      -1.053261     -5.949418      4.330764
  H      -3.676844     -7.514037      4.452189
  H      -2.281014     -7.838514      3.389643
  H      -6.840276     -6.892431      2.725664
  H      -5.822992     -7.453575      4.058949
  H      -4.997354     -6.288174      1.348184
  H      -4.540212     -7.882077      2.014679
  H      -2.214602     -4.053734      0.555453
  H      -3.844008     -4.716010      0.355441
  H      -1.609450     -5.565151      2.263162
  H      -2.423472     -6.586132      1.044706
  C      -3.950460     -1.866506      0.352181
  C      -3.585728     -2.147955      1.811210
  C      -2.272035     -1.438722      2.256466
  C      -1.008362     -2.042495      1.710361
  C      -0.339186     -3.048718      2.425171
  C       0.800139     -3.660847      1.907850
  C       1.309928     -3.277268      0.659775
  C       2.545610     -3.914012      0.112587
  Cl      4.044964     -3.058756      0.705886
  C       0.656825     -2.260183     -0.049217
  C      -0.484590     -1.650822      0.469602
  C      -7.912122     -5.650603      5.233649
  C      -7.171494     -4.779335      4.217013
  C      -8.058340     -4.440423      2.981968
  C      -9.036021     -3.338778      3.285233
  C     -10.341292     -3.602085      3.721145
  C     -11.201912     -2.561977      4.072023
  C     -10.782792     -1.228203      3.990674
  C     -11.695576     -0.115818      4.389670
  Cl    -11.429483      0.352785      6.136423
  C      -9.484648     -0.957319      3.535876
  C      -8.626925     -1.998286      3.190165
  C      -0.861643     -4.315420      6.619709
  C      -2.367330     -4.256384      6.350265
  C      -3.213676     -4.722359      7.577712
  C      -3.274721     -6.213660      7.746110
  C      -2.272613     -6.925544      8.421729
  C      -2.277772     -8.320051      8.440408
  C      -3.295444     -9.039252      7.799849
  C      -3.266141    -10.530821      7.757642
  Cl     -2.542903    -11.113446      6.179324
  C      -4.331216     -8.330638      7.175732
  C      -4.318233     -6.939074      7.149943
  H      -4.891647     -2.367911      0.086027
  H      -4.084423     -0.785860      0.205266
  H      -3.171243     -2.204209     -0.343959
  H      -4.384784     -1.694995      2.423148
  H      -2.345136     -0.377571      1.969866
  H      -2.231346     -1.478412      3.357167
  H      -0.730265     -3.358247      3.397318
  H       1.312374     -4.436863      2.481968
  H       2.588837     -3.859855     -0.980521
  H       2.655652     -4.954263      0.438338
  H       1.054907     -1.938469     -1.014100
  H      -0.974293     -0.854585     -0.095135
  H      -8.847085     -5.161503      5.539799
  H      -8.169735     -6.630573      4.806796
  H      -7.300794     -5.812941      6.131967
  H      -6.956540     -3.817056      4.708126
  H      -7.385457     -4.121746      2.170954
  H      -8.588076     -5.343641      2.642038
  H     -10.689733     -4.635507      3.782043
  H     -12.215080     -2.785882      4.413060
  H     -11.515761      0.798238      3.813363
  H     -12.751040     -0.399186      4.319268
  H      -9.151109      0.079451      3.450519
  H      -7.624490     -1.771174      2.813936
  H      -0.615088     -3.674908      7.477666
  H      -0.295439     -3.952078      5.750519
  H      -0.518348     -5.332416      6.851097
  H      -2.613175     -3.190092      6.210336
  H      -4.239670     -4.343961      7.442496
  H      -2.803347     -4.239446      8.478460
  H      -1.471765     -6.382032      8.927201
  H      -1.478889     -8.860965      8.952257
  H      -4.267337    -10.973655      7.795162
  H      -2.637221    -10.959484      8.544772
  H      -5.145450     -8.880397      6.697241
  H      -5.118776     -6.396163      6.643249
  N      -4.811951     -2.457115      4.932287
  H      -5.078028     -2.641382      5.905846
  H      -5.624353     -2.000215      4.502553
  H      -4.074658     -1.745089      4.971425
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560035768334
  N      -3.566361     -3.580458      2.136472
  C      -3.060150     -4.492697      1.103923
  C      -2.569119     -5.766982      1.770261
  N      -3.525689     -6.186628      2.834077
  C      -4.749079     -6.826964      2.270716
  C      -5.896807     -6.688494      3.260542
  N      -5.875992     -5.332498      3.815346
  Mo     -4.157699     -4.364579      3.842899
  N      -2.761898     -4.948470      5.112519
  C      -2.030019     -6.181195      4.792580
  C      -2.875709     -7.040446      3.869257
  H      -1.817748     -6.771570      5.696906
  H      -1.052653     -5.947885      4.329655
  H      -3.677629     -7.509943      4.452977
  H      -2.282483     -7.836830      3.390068
  H      -6.840469     -6.889119      2.726697
  H      -5.822561     -7.449505      4.059916
  H      -4.997836     -6.285244      1.348268
  H      -4.541236     -7.879315      2.015196
  H      -2.213275     -4.052212      0.555179
  H      -3.843081     -4.713652      0.354570
  H      -1.609246     -5.563442      2.262797
  H      -2.423561     -6.584434      1.044450
  C      -3.945334     -1.862545      0.351819
  C      -3.581801     -2.145412      1.810853
  C      -2.266742     -1.439278      2.256991
  C      -1.004280     -2.046476      1.711935
  C      -0.338716     -3.054777      2.427127
  C       0.798996     -3.670390      1.910505
  C       1.310743     -3.288424      0.662762
  C       2.544533     -3.929345      0.116281
  Cl      4.046505     -3.079059      0.710235
  C       0.661301     -2.269273     -0.046650
  C      -0.478597     -1.656434      0.471472
  C      -7.912807     -5.646166      5.232522
  C      -7.171256     -4.774909      4.216378
  C      -8.057203     -4.435067      2.981053
  C      -9.038574     -3.337199      3.286029
  C     -10.343861     -3.605833      3.718665
  C     -11.208396     -2.569484      4.071049
  C     -10.793307     -1.234156      3.994452
  C     -11.710373     -0.125793      4.394830
  Cl    -11.450034      0.338017      6.143717
  C      -9.495164     -0.957918      3.542870
  C      -8.633525     -1.995173      3.195762
  C      -0.859968     -4.312560      6.618645
  C      -2.365670     -4.253392      6.349192
  C      -3.211776     -4.719414      7.576877
  C      -3.273113     -6.210713      7.744635
  C      -2.270586     -6.923081      8.419140
  C      -2.275345     -8.317608      8.436393
  C      -3.293080     -9.036319      7.795389
  C      -3.263617    -10.527773      7.751436
  Cl     -2.539772    -11.108489      6.172640
  C      -4.329403     -8.327275      7.172693
  C      -4.316710     -6.935692      7.148208
  H      -4.887892     -2.361106      0.085169
  H      -4.076145     -0.781455      0.205293
  H      -3.166804     -2.202235     -0.344167
  H      -4.380152     -1.690920      2.422622
  H      -2.337093     -0.378065      1.969903
  H      -2.226900     -1.479011      3.357723
  H      -0.731351     -3.363083      3.399024
  H       1.308457     -4.448072      2.484871
  H       2.588442     -3.875419     -0.976817
  H       2.650909     -4.969922      0.442237
  H       1.061067     -1.948672     -1.011221
  H      -0.965425     -0.858662     -0.093614
  H      -8.846966     -5.156170      5.539693
  H      -8.171886     -6.625361      4.804729
  H      -7.300546     -5.810252      6.130279
  H      -6.956011     -3.813072      4.708318
  H      -7.384082     -4.112493      2.171745
  H      -8.584027     -5.338901      2.638187
  H     -10.689188     -4.640517      3.776025
  H     -12.221466     -2.797683      4.409536
  H     -11.531865      0.790656      3.821916
  H     -12.764803     -0.412124      4.320900
  H      -9.164640      0.080131      3.461194
  H      -7.631265     -1.763723      2.821664
  H      -0.613474     -3.672618      7.477043
  H      -0.293681     -3.948673      5.749744
  H      -0.516727     -5.329770      6.849339
  H      -2.611285     -3.186979      6.209471
  H      -4.237734     -4.340577      7.442563
  H      -2.800430     -4.237089      8.477486
  H      -1.469644     -6.379903      8.924876
  H      -1.476059     -8.858847      8.947286
  H      -4.264778    -10.970766      7.788034
  H      -2.634837    -10.957417      8.538153
  H      -5.143624     -8.876780      6.693852
  H      -5.117641     -6.392536      6.642449
  N      -4.810325     -2.453834      4.931145
  H      -5.075744     -2.637667      5.904956
  H      -5.623060     -1.997492      4.501465
  H      -4.073056     -1.741749      4.969254
96
Coordinates from ORCA-job /scratch/magstr/orcajob__5655532-gxlJ/orca E -7150.560036171762
  N      -3.568427     -3.581151      2.137002
  C      -3.061758     -4.492883      1.104224
  C      -2.569621     -5.766970      1.770220
  N      -3.525534     -6.187505      2.834219
  C      -4.748589     -6.828631      2.271123
  C      -5.896185     -6.691180      3.261305
  N      -5.876062     -5.335375      3.816587
  Mo     -4.158569     -4.365989      3.843473
  N      -2.761594     -4.948816      5.112187
  C      -2.029143     -6.181135      4.792161
  C      -2.874672     -7.040919      3.869138
  H      -1.816254     -6.771353      5.696439
  H      -1.052028     -5.947341      4.328925
  H      -3.676106     -7.510746      4.453233
  H      -2.281243     -7.837070      3.389813
  H      -6.839824     -6.892148      2.727543
  H      -5.821314     -7.452416      4.060406
  H      -4.998028     -6.286894      1.348879
  H      -4.540088     -7.880788      2.015341
  H      -2.215302     -4.051763      0.555348
  H      -3.844703     -4.714303      0.355026
  H      -1.609760     -5.562763      2.262471
  H      -2.423576     -6.584131      1.044175
  C      -3.947890     -1.862778      0.352873
  C      -3.584335     -2.145984      1.811822
  C      -2.269619     -1.439442      2.258301
  C      -1.006822     -2.045531      1.712784
  C      -0.340453     -3.053702      2.427383
  C       0.797738     -3.668109      1.910397
  C       1.309160     -3.285043      0.662868
  C       2.543447     -3.924674      0.116017
  Cl      4.044735     -3.073549      0.710503
  C       0.658890     -2.266021     -0.045971
  C      -0.481496     -1.654390      0.472520
  C      -7.912965     -5.650153      5.233392
  C      -7.171718     -4.778510      4.217310
  C      -8.057691     -4.439100      2.981804
  C      -9.036855     -3.339005      3.285735
  C     -10.341752     -3.604557      3.721406
  C     -11.204028     -2.566016      4.072923
  C     -10.787058     -1.231514      3.992368
  C     -11.701721     -0.120813      4.391715
  Cl    -11.436204      0.348118      6.138459
  C      -9.489329     -0.958391      3.537712
  C      -8.629931     -1.997799      3.191520
  C      -0.860260     -4.312335      6.618860
  C      -2.365887     -4.253564      6.348942
  C      -3.212287     -4.719567      7.576453
  C      -3.273824     -6.210850      7.744200
  C      -2.271617     -6.923241      8.419189
  C      -2.276512     -8.317754      8.436671
  C      -3.294095     -9.036437      7.795388
  C      -3.264813    -10.527886      7.751562
  Cl     -2.538414    -11.108706      6.173974
  C      -4.330089     -8.327369      7.172186
  C      -4.317235     -6.935781      7.147452
  H      -4.890286     -2.361513      0.086035
  H      -4.078983     -0.781690      0.206652
  H      -3.169228     -2.202076     -0.343142
  H      -4.382877     -1.692001      2.423705
  H      -2.340574     -0.378110      1.971837
  H      -2.229675     -1.479923      3.358994
  H      -0.732770     -3.362822      3.399137
  H       1.307805     -4.445703      2.484327
  H       2.587315     -3.870030     -0.977039
  H       2.650663     -4.965348      0.441364
  H       1.058399     -1.944540     -1.010340
  H      -0.968930     -0.856687     -0.092117
  H      -8.847613     -5.160886      5.540181
  H      -8.171059     -6.629638      4.805694
  H      -7.300664     -5.813482      6.131264
  H      -6.957058     -3.816616      4.709357
  H      -7.384391     -4.118807      2.171767
  H      -8.586312     -5.342483      2.640555
  H     -10.688643     -4.638531      3.781831
  H     -12.216816     -2.791903      4.413762
  H     -11.523678      0.793663      3.815522
  H     -12.756662     -0.406162      4.321491
  H      -9.157310      0.078917      3.452891
  H      -7.628015     -1.768776      2.815027
  H      -0.614172     -3.672269      7.477268
  H      -0.293750     -3.948438      5.750125
  H      -0.516920     -5.329461      6.849736
  H      -2.611808     -3.187252      6.209016
  H      -4.238176     -4.340683      7.441864
  H      -2.801082     -4.237311      8.477154
  H      -1.470890     -6.380066      8.925240
  H      -1.477502     -8.858980      8.947981
  H      -4.266115    -10.970673      7.786464
  H      -2.637410    -10.957671      8.539292
  H      -5.144188     -8.876845      6.693126
  H      -5.117876     -6.392674      6.641199
  N      -4.812693     -2.455769      4.931605
  H      -5.078966     -2.639709      5.905152
  H      -5.625127     -1.999590      4.501177
  H      -4.075614     -1.743534      4.970395
