88
Coordinates from ORCA-job orca E -6085.591823274066
  N      -2.830553      0.631898      5.065732
  Mo     -3.506188      2.511168      5.048774
  N      -5.116823      2.288066      6.158164
  C      -4.970046      2.420332      7.587511
  C      -3.636170      1.794026      8.002872
  N      -2.564437      2.283193      7.120372
  C      -1.508049      1.276926      6.990583
  C      -2.027791      0.103362      6.144809
  C      -2.038758      3.575725      7.597927
  C      -1.992260      4.556853      6.406569
  N      -3.203214      4.347960      5.656957
  H      -1.162801     -0.456962      5.758724
  H      -2.608440     -0.598100      6.766047
  H      -0.670386      1.738947      6.458960
  H      -1.164591      0.927318      7.973897
  H      -1.888909      5.584389      6.773375
  H      -1.129402      4.323144      5.771118
  H      -2.723214      3.983387      8.346372
  H      -1.051858      3.459383      8.055644
  H      -5.781859      1.916721      8.131847
  H      -4.993801      3.483634      7.880571
  H      -3.730028      0.715039      7.871186
  H      -3.406541      2.001522      9.054627
  C      -2.626871     -0.020642      3.800302
  C      -3.579766     -1.212172      3.547668
  C      -4.595943     -0.943955      2.466752
  N      -4.587916      0.259118      1.887673
  C      -5.460619      0.474502      0.899924
  N      -6.313545     -0.364249      0.393179
  C      -6.377457     -1.593818      0.974533
  C      -7.302073     -2.529246      0.494037
  C      -7.385039     -3.774492      1.074181
  C      -6.549639     -4.116588      2.140284
  C      -5.629707     -3.220647      2.628114
  C      -5.514928     -1.938625      2.055759
  C      -4.232244      5.316890      5.856536
  C      -4.152068      6.496846      4.841103
  C      -4.314752      5.986215      3.450016
  N      -5.575398      5.779500      3.058078
  C      -5.773442      5.312787      1.833948
  N      -4.872257      5.006326      0.932072
  C      -3.569887      5.216811      1.285958
  C      -2.562965      4.942369      0.350823
  C      -1.244430      5.179113      0.667468
  C      -0.900348      5.680464      1.923910
  C      -1.866403      5.942588      2.865402
  C      -3.226034      5.719798      2.576281
  C      -6.430101      1.916254      5.707007
  C      -6.324945      0.685685      4.776266
  C      -7.308870      0.712340      3.657269
  N      -7.288528      1.828809      2.928960
  C      -8.141945      1.925098      1.911266
  N      -9.032539      1.054802      1.540636
  C      -9.084490     -0.101597      2.248250
  C     -10.022561     -1.078504      1.878182
  C     -10.096687     -2.259316      2.573384
  C      -9.238459     -2.500203      3.651856
  C      -8.314962     -1.562460      4.036972
  C      -8.213933     -0.333707      3.353487
  H      -2.810848      0.711490      3.011096
  H      -1.583571     -0.368859      3.706480
  H      -4.104680     -1.459415      4.475895
  H      -3.008130     -2.097431      3.256072
  H      -5.424100      1.462148      0.449706
  H      -7.934761     -2.237839     -0.328714
  H      -8.096511     -4.493667      0.700740
  H      -6.627345     -5.097531      2.582643
  H      -4.987083     -3.494962      3.449857
  H      -5.204311      4.831778      5.697625
  H      -4.195901      5.753498      6.866501
  H      -4.975679      7.176229      5.062905
  H      -3.205776      7.020175      4.964777
  H      -6.809704      5.166704      1.545123
  H      -2.856721      4.559758     -0.614820
  H      -0.472965      4.978659     -0.059371
  H       0.137357      5.862568      2.155502
  H      -1.579563      6.326851      3.831071
  H      -7.103365      1.688795      6.547259
  H      -6.894757      2.740133      5.139010
  H      -5.321054      0.779169      4.347728
  H      -6.398296     -0.233707      5.356727
  H      -8.082229      2.845724      1.338756
  H     -10.667186     -0.864280      1.041063
  H     -10.818312     -3.008977      2.289787
  H      -9.306476     -3.434092      4.187481
  H      -7.663055     -1.767584      4.872324
  N      -4.276114      2.727848      3.074651
  H      -4.644450      2.831509      2.130223
88
Coordinates from ORCA-job orca E -6085.632201473974
  N      -2.780824      0.635930      5.003969
  Mo     -3.483145      2.512389      5.037503
  N      -5.099585      2.261628      6.119040
  C      -4.949877      2.355717      7.560522
  C      -3.619170      1.717599      7.971064
  N      -2.533388      2.235039      7.103775
  C      -1.459051      1.239191      6.949924
  C      -1.966876      0.093785      6.077108
  C      -2.003116      3.521951      7.615521
  C      -1.947995      4.523086      6.446405
  N      -3.169119      4.338524      5.689779
  H      -1.099760     -0.453680      5.676074
  H      -2.543044     -0.626125      6.685848
  H      -0.622285      1.725637      6.431937
  H      -1.112264      0.868837      7.927448
  H      -1.839976      5.545635      6.832755
  H      -1.080504      4.300315      5.808028
  H      -2.688640      3.914116      8.375095
  H      -1.015267      3.388586      8.074059
  H      -5.767199      1.840618      8.085741
  H      -4.971750      3.413046      7.882521
  H      -3.710025      0.638797      7.812160
  H      -3.393990      1.898947      9.031392
  C      -2.576204     -0.029794      3.722752
  C      -3.516893     -1.250887      3.539468
  C      -4.597448     -1.086166      2.494794
  N      -4.675731      0.067519      1.838465
  C      -5.628127      0.190585      0.893270
  N      -6.487255     -0.716096      0.502728
  C      -6.458092     -1.904903      1.172190
  C      -7.388358     -2.904947      0.833623
  C      -7.388467     -4.104627      1.512555
  C      -6.456510     -4.345134      2.537405
  C      -5.530042     -3.386220      2.885598
  C      -5.504948     -2.143195      2.212348
  C      -4.198379      5.322630      5.915529
  C      -4.124309      6.539604      4.941920
  C      -4.318449      6.098613      3.526193
  N      -5.586717      5.924386      3.150273
  C      -5.815241      5.510767      1.896900
  N      -4.925701      5.236541      0.963477
  C      -3.615244      5.420472      1.308807
  C      -2.617249      5.177078      0.344768
  C      -1.289536      5.385466      0.656295
  C      -0.920941      5.828711      1.938084
  C      -1.875892      6.059060      2.905043
  C      -3.245945      5.862650      2.620227
  C      -6.419279      1.911384      5.616956
  C      -6.350654      0.713171      4.632613
  C      -7.326679      0.808987      3.500921
  N      -7.270489      1.943244      2.800325
  C      -8.120602      2.094115      1.769109
  N      -9.033743      1.246514      1.363386
  C      -9.113003      0.068749      2.042153
  C     -10.059735     -0.892451      1.629920
  C     -10.151409     -2.097260      2.289429
  C      -9.309499     -2.378642      3.381025
  C      -8.380750     -1.458633      3.807912
  C      -8.255472     -0.209793      3.155702
  H      -2.783727      0.680854      2.916292
  H      -1.529629     -0.364082      3.619047
  H      -4.000343     -1.465717      4.502536
  H      -2.932739     -2.140382      3.269755
  H      -5.660422      1.152090      0.375596
  H      -8.098460     -2.692352      0.041074
  H      -8.115487     -4.869021      1.253913
  H      -6.470326     -5.296259      3.061663
  H      -4.816931     -3.579771      3.681165
  H      -5.179030      4.852926      5.754916
  H      -4.144889      5.723603      6.941004
  H      -4.941844      7.218173      5.205706
  H      -3.168062      7.053328      5.076039
  H      -6.863638      5.384753      1.618789
  H      -2.928376      4.839277     -0.639374
  H      -0.524252      5.208704     -0.093708
  H       0.128490      5.990520      2.166520
  H      -1.571599      6.398302      3.890137
  H      -7.103085      1.669157      6.444128
  H      -6.858847      2.765304      5.074105
  H      -5.345485      0.782790      4.202020
  H      -6.453867     -0.228685      5.178264
  H      -8.032505      3.033685      1.219375
  H     -10.692684     -0.648630      0.782638
  H     -10.872240     -2.841480      1.965813
  H      -9.392262     -3.334668      3.889384
  H      -7.736458     -1.696855      4.648707
  N      -4.236613      2.768513      3.180346
  H      -4.618308      2.903576      2.242594
88
Coordinates from ORCA-job orca E -6085.665542707225
  N      -2.753551      0.646106      5.036970
  Mo     -3.473392      2.517693      5.059308
  N      -5.098098      2.283160      6.119052
  C      -4.950995      2.393336      7.566750
  C      -3.630284      1.749267      7.999151
  N      -2.528476      2.256073      7.133925
  C      -1.445458      1.255134      6.992827
  C      -1.942805      0.108960      6.123559
  C      -1.993767      3.552598      7.640740
  C      -1.926408      4.539710      6.463463
  N      -3.153439      4.351345      5.701089
  H      -1.071082     -0.437496      5.730234
  H      -2.522774     -0.612797      6.730264
  H      -0.605004      1.743398      6.477152
  H      -1.102832      0.893620      7.977277
  H      -1.817522      5.568396      6.838437
  H      -1.052902      4.310490      5.831756
  H      -2.684117      3.952604      8.394859
  H      -1.008210      3.416714      8.109062
  H      -5.777228      1.888357      8.088392
  H      -4.969138      3.455583      7.877288
  H      -3.724589      0.666757      7.851152
  H      -3.411501      1.940513      9.061054
  C      -2.532549     -0.033687      3.745762
  C      -3.474472     -1.249053      3.530268
  C      -4.516452     -1.039030      2.449835
  N      -4.532508      0.128795      1.824505
  C      -5.447922      0.319690      0.839582
  N      -6.325662     -0.552084      0.388285
  C      -6.357768     -1.759917      1.029695
  C      -7.315486     -2.718158      0.629755
  C      -7.390892     -3.932614      1.279196
  C      -6.502523     -4.238820      2.336311
  C      -5.548680     -3.323996      2.743425
  C      -5.451964     -2.062054      2.102701
  C      -4.194168      5.343789      5.910651
  C      -4.133521      6.541479      4.917325
  C      -4.338241      6.054607      3.513148
  N      -5.605758      5.850267      3.158180
  C      -5.842272      5.379349      1.910923
  N      -4.949586      5.082344      0.979332
  C      -3.639913      5.301237      1.311048
  C      -2.636452      5.034249      0.348848
  C      -1.308709      5.272877      0.648019
  C      -0.938334      5.772245      1.918306
  C      -1.896096      6.026455      2.881241
  C      -3.268357      5.799689      2.606004
  C      -6.425060      1.931063      5.603413
  C      -6.395394      0.706668      4.649498
  C      -7.372950      0.779928      3.513362
  N      -7.298881      1.870807      2.750731
  C      -8.158361      1.981013      1.706382
  N      -9.091798      1.116813      1.349090
  C      -9.180941     -0.021985      2.099083
  C     -10.136357     -1.007806      1.746573
  C     -10.228920     -2.174438      2.479714
  C      -9.385460     -2.393399      3.592903
  C      -8.450766     -1.451226      3.961708
  C      -8.320464     -0.243796      3.228669
  H      -2.726738      0.674678      2.932107
  H      -1.483763     -0.364523      3.664280
  H      -3.990388     -1.471399      4.478336
  H      -2.894004     -2.147044      3.266857
  H      -5.425414      1.299811      0.349130
  H      -7.991181     -2.456356     -0.184665
  H      -8.148453     -4.657775      0.974721
  H      -6.575712     -5.204973      2.838780
  H      -4.872246     -3.567209      3.564145
  H      -5.174503      4.869246      5.757830
  H      -4.139512      5.752791      6.933966
  H      -4.957587      7.220871      5.172060
  H      -3.178554      7.070295      5.033818
  H      -6.895124      5.221793      1.646383
  H      -2.947046      4.652797     -0.624829
  H      -0.539800      5.077264     -0.101373
  H       0.114659      5.957904      2.137818
  H      -1.592605      6.408551      3.856673
  H      -7.107877      1.715635      6.438639
  H      -6.847264      2.783262      5.044898
  H      -5.394888      0.725379      4.202686
  H      -6.519634     -0.214564      5.229922
  H      -8.056440      2.891983      1.103078
  H     -10.772039     -0.814792      0.881526
  H     -10.949389     -2.943789      2.199410
  H      -9.470315     -3.321795      4.159736
  H      -7.801520     -1.641844      4.816461
  N      -4.185642      2.740326      3.323446
  H      -4.573271      2.871372      2.385199
88
Coordinates from ORCA-job orca E -6085.684148824375
  N      -2.728652      0.671868      5.006751
  Mo     -3.487498      2.527957      5.049013
  N      -5.108206      2.274604      6.096585
  C      -4.953266      2.371311      7.547473
  C      -3.630772      1.731008      7.980263
  N      -2.525055      2.255365      7.125212
  C      -1.425698      1.268941      6.973501
  C      -1.907141      0.132759      6.089188
  C      -1.995774      3.553417      7.644293
  C      -1.928831      4.541547      6.471107
  N      -3.159940      4.361520      5.705668
  H      -1.030885     -0.399438      5.686625
  H      -2.479208     -0.604744      6.685340
  H      -0.592676      1.779245      6.466071
  H      -1.077373      0.903117      7.954677
  H      -1.821279      5.571128      6.845292
  H      -1.053417      4.317688      5.839773
  H      -2.687734      3.943802      8.402731
  H      -1.010567      3.413436      8.113679
  H      -5.779632      1.856941      8.060400
  H      -4.978086      3.430463      7.866042
  H      -3.713446      0.648208      7.822168
  H      -3.416075      1.914389      9.044648
  C      -2.506872     -0.008885      3.708941
  C      -3.432265     -1.234938      3.511017
  C      -4.491842     -1.039472      2.442135
  N      -4.530814      0.121282      1.809354
  C      -5.470884      0.298510      0.839413
  N      -6.352782     -0.584860      0.414967
  C      -6.357067     -1.787073      1.068581
  C      -7.319853     -2.757155      0.701853
  C      -7.372918     -3.964547      1.365909
  C      -6.455175     -4.256357      2.404917
  C      -5.497428     -3.331064      2.778076
  C      -5.426107     -2.074844      2.122259
  C      -4.197566      5.363318      5.918809
  C      -4.124510      6.558864      4.930547
  C      -4.340699      6.067329      3.527564
  N      -5.609158      5.874242      3.179859
  C      -5.852074      5.388838      1.933457
  N      -4.962475      5.071638      1.005572
  C      -3.651410      5.281653      1.334612
  C      -2.647658      4.990013      0.376407
  C      -1.318418      5.215184      0.675260
  C      -0.941715      5.726510      1.942209
  C      -1.898288      6.004875      2.899268
  C      -3.273690      5.791645      2.622006
  C      -6.434815      1.924486      5.572136
  C      -6.411604      0.711975      4.609065
  C      -7.395942      0.804807      3.477783
  N      -7.321471      1.899795      2.726481
  C      -8.192964      2.020575      1.688164
  N      -9.131375      1.161669      1.327405
  C      -9.214635      0.016539      2.067027
  C     -10.170379     -0.968477      1.707956
  C     -10.255630     -2.143828      2.426785
  C      -9.406677     -2.374767      3.536083
  C      -8.472569     -1.433661      3.911805
  C      -8.348333     -0.217381      3.189196
  H      -2.718609      0.691242      2.893882
  H      -1.453562     -0.320187      3.625586
  H      -3.935083     -1.459638      4.466327
  H      -2.845937     -2.130473      3.249399
  H      -5.467299      1.275511      0.344019
  H      -8.018600     -2.507003     -0.097679
  H      -8.136984     -4.695284      1.089552
  H      -6.510844     -5.217822      2.919652
  H      -4.799816     -3.562003      3.585441
  H      -5.182153      4.897163      5.769207
  H      -4.134995      5.760590      6.946166
  H      -4.939904      7.249540      5.186098
  H      -3.164045      7.078986      5.045001
  H      -6.905884      5.240536      1.673286
  H      -2.961346      4.599724     -0.593474
  H      -0.550001      5.000466     -0.070326
  H       0.113772      5.901461      2.161118
  H      -1.592476      6.395025      3.871223
  H      -7.111283      1.704107      6.411184
  H      -6.853706      2.784944      5.024791
  H      -5.415289      0.722200      4.150154
  H      -6.535187     -0.215339      5.178853
  H      -8.094404      2.935003      1.092713
  H     -10.810572     -0.768238      0.846967
  H     -10.973088     -2.914323      2.138558
  H      -9.486777     -3.311317      4.091390
  H      -7.818094     -1.633449      4.760670
  N      -4.173221      2.723518      3.454972
  H      -4.578796      2.852807      2.524167
88
Coordinates from ORCA-job orca E -6085.691023634131
  N      -2.688035      0.732472      4.960306
  Mo     -3.514550      2.557111      5.054412
  N      -5.131853      2.265734      6.095287
  C      -4.969320      2.340609      7.546435
  C      -3.643228      1.705249      7.973543
  N      -2.536321      2.258483      7.139449
  C      -1.421012      1.293631      6.968642
  C      -1.871850      0.177973      6.041328
  C      -2.026318      3.557019      7.678457
  C      -1.952270      4.549521      6.508695
  N      -3.178015      4.386905      5.728096
  H      -0.982854     -0.328005      5.632852
  H      -2.439317     -0.588727      6.604246
  H      -0.594717      1.836811      6.485052
  H      -1.071909      0.909570      7.942621
  H      -1.846048      5.579597      6.882439
  H      -1.069366      4.330195      5.886387
  H      -2.727174      3.932888      8.436144
  H      -1.045225      3.415484      8.156457
  H      -5.793718      1.811516      8.047924
  H      -5.004722      3.394436      7.880002
  H      -3.707602      0.624032      7.796153
  H      -3.437312      1.872856      9.042357
  C      -2.456297      0.070915      3.654076
  C      -3.364866     -1.162291      3.437908
  C      -4.426956     -0.975218      2.368090
  N      -4.484001      0.183689      1.731371
  C      -5.438483      0.347695      0.774278
  N      -6.318839     -0.542272      0.367981
  C      -6.303211     -1.741540      1.025350
  C      -7.273504     -2.714663      0.688488
  C      -7.318005     -3.911636      1.370777
  C      -6.377750     -4.194974      2.390097
  C      -5.411201     -3.268482      2.730701
  C      -5.355738     -2.018854      2.063658
  C      -4.202080      5.406838      5.920041
  C      -4.102199      6.583471      4.914761
  C      -4.329212      6.065872      3.522341
  N      -5.600656      5.875016      3.184694
  C      -5.850426      5.334829      1.963874
  N      -4.967487      4.962408      1.053467
  C      -3.653404      5.171164      1.369789
  C      -2.654906      4.812418      0.430000
  C      -1.322826      5.022483      0.721391
  C      -0.936800      5.586066      1.961970
  C      -1.888052      5.932056      2.900379
  C      -3.266665      5.736377      2.628966
  C      -6.459350      1.922968      5.571418
  C      -6.452382      0.702617      4.622426
  C      -7.447715      0.799131      3.500075
  N      -7.353710      1.879236      2.730965
  C      -8.228262      1.998563      1.696975
  N      -9.174764      1.149183      1.347245
  C      -9.271074      0.014053      2.098734
  C     -10.223738     -0.971323      1.736751
  C     -10.314119     -2.142878      2.458003
  C      -9.482241     -2.365137      3.580838
  C      -8.551767     -1.422571      3.960522
  C      -8.413791     -0.215333      3.226434
  H      -2.671282      0.777395      2.846256
  H      -1.398032     -0.223418      3.576593
  H      -3.869138     -1.403517      4.388285
  H      -2.768100     -2.050075      3.174263
  H      -5.451402      1.323505      0.278017
  H      -7.991573     -2.470054     -0.095066
  H      -8.098489     -4.637143      1.130531
  H      -6.426579     -5.148620      2.918865
  H      -4.698944     -3.490862      3.527050
  H      -5.193109      4.952751      5.776293
  H      -4.137557      5.809617      6.945060
  H      -4.904043      7.295493      5.154322
  H      -3.133518      7.088860      5.021653
  H      -6.905865      5.186141      1.714947
  H      -2.975142      4.380714     -0.519619
  H      -0.557780      4.755094     -0.009938
  H       0.121554      5.748250      2.174293
  H      -1.576051      6.361573      3.852852
  H      -7.128870      1.714555      6.419067
  H      -6.872558      2.786699      5.025173
  H      -5.462968      0.685138      4.149384
  H      -6.578360     -0.219586      5.199083
  H      -8.119072      2.902277      1.089029
  H     -10.851248     -0.778510      0.865265
  H     -11.017599     -2.921051      2.157355
  H      -9.567160     -3.299570      4.138211
  H      -7.903818     -1.619920      4.814402
  N      -4.220710      2.748525      3.493516
  H      -4.646830      2.879223      2.571008
88
Coordinates from ORCA-job orca E -6085.696619709908
  N      -2.633231      0.784465      4.931971
  Mo     -3.542464      2.562120      5.063365
  N      -5.154585      2.228750      6.096938
  C      -4.986970      2.287757      7.548470
  C      -3.653166      1.671424      7.973943
  N      -2.548774      2.258043      7.162620
  C      -1.411721      1.323252      6.979571
  C      -1.822479      0.223088      6.015064
  C      -2.069065      3.563877      7.711462
  C      -1.985283      4.549464      6.537073
  N      -3.200857      4.394259      5.737798
  H      -0.917305     -0.253109      5.605921
  H      -2.381649     -0.572284      6.545837
  H      -0.596035      1.901519      6.519649
  H      -1.060839      0.927735      7.948176
  H      -1.885243      5.584218      6.900514
  H      -1.090916      4.331607      5.930802
  H      -2.784115      3.927844      8.461528
  H      -1.093729      3.430483      8.203787
  H      -5.805225      1.739144      8.039947
  H      -5.042045      3.337309      7.892935
  H      -3.687933      0.591249      7.781033
  H      -3.461319      1.828766      9.047265
  C      -2.399711      0.134114      3.624083
  C      -3.295561     -1.102418      3.401287
  C      -4.360538     -0.904449      2.337994
  N      -4.412728      0.257282      1.704410
  C      -5.373816      0.427982      0.756289
  N      -6.267475     -0.451413      0.361690
  C      -6.255758     -1.652217      1.016105
  C      -7.240493     -2.615084      0.692253
  C      -7.289894     -3.810208      1.377204
  C      -6.340181     -4.103420      2.383318
  C      -5.359360     -3.188279      2.709121
  C      -5.300217     -1.940039      2.041478
  C      -4.213080      5.431379      5.897261
  C      -4.085278      6.590888      4.877252
  C      -4.319593      6.058996      3.491003
  N      -5.593713      5.880052      3.155707
  C      -5.849341      5.306062      1.953386
  N      -4.971584      4.889413      1.059540
  C      -3.654380      5.088778      1.369792
  C      -2.660678      4.675513      0.448648
  C      -1.326310      4.863815      0.740594
  C      -0.932818      5.460731      1.961981
  C      -1.879592      5.861957      2.881588
  C      -3.260369      5.688591      2.608961
  C      -6.478607      1.885362      5.571637
  C      -6.472600      0.664012      4.628586
  C      -7.480230      0.769678      3.516781
  N      -7.382157      1.850952      2.750438
  C      -8.268729      1.982846      1.730047
  N      -9.223944      1.144773      1.387267
  C      -9.320948      0.005469      2.132128
  C     -10.281742     -0.970856      1.770505
  C     -10.373058     -2.146846      2.482486
  C      -9.535239     -2.381916      3.597571
  C      -8.596343     -1.447687      3.977142
  C      -8.456299     -0.237311      3.249692
  H      -2.624539      0.843668      2.821343
  H      -1.336880     -0.142725      3.547827
  H      -3.798159     -1.357395      4.348940
  H      -2.696985     -1.987068      3.131589
  H      -5.384865      1.405929      0.264890
  H      -7.966362     -2.362776     -0.081168
  H      -8.083228     -4.525727      1.152301
  H      -6.392668     -5.056053      2.912729
  H      -4.638672     -3.419067      3.494735
  H      -5.209603      4.987306      5.758168
  H      -4.151420      5.841434      6.919398
  H      -4.873977      7.322369      5.101871
  H      -3.109806      7.082536      4.982206
  H      -6.906779      5.164303      1.710454
  H      -2.986326      4.217700     -0.486419
  H      -0.563918      4.553504      0.024122
  H       0.127772      5.605324      2.173560
  H      -1.562912      6.316654      3.820185
  H      -7.142531      1.680107      6.424783
  H      -6.890921      2.750864      5.028836
  H      -5.489082      0.630799      4.141979
  H      -6.593541     -0.259888      5.203682
  H      -8.160823      2.889338      1.126156
  H     -10.914492     -0.768301      0.905488
  H     -11.080821     -2.919663      2.178491
  H      -9.622105     -3.319764      4.148098
  H      -7.943375     -1.655573      4.824388
  N      -4.279901      2.720974      3.512139
  H      -4.729223      2.832427      2.596610
88
Coordinates from ORCA-job orca E -6085.701253519770
  N      -2.604070      0.860518      4.893597
  Mo     -3.580577      2.589034      5.080317
  N      -5.179161      2.215325      6.117531
  C      -5.000519      2.252165      7.569208
  C      -3.658762      1.646741      7.977268
  N      -2.561690      2.263257      7.181654
  C      -1.412546      1.352023      6.972460
  C      -1.798031      0.278599      5.969491
  C      -2.099085      3.569265      7.742669
  C      -2.003589      4.554510      6.571492
  N      -3.214277      4.414278      5.763040
  H      -0.882592     -0.171118      5.552759
  H      -2.350804     -0.543078      6.465849
  H      -0.606113      1.959174      6.534565
  H      -1.056168      0.934352      7.929493
  H      -1.899814      5.590537      6.931497
  H      -1.104023      4.334319      5.973673
  H      -2.822411      3.923026      8.489432
  H      -1.127854      3.436514      8.243662
  H      -5.809634      1.684708      8.055407
  H      -5.068224      3.295623      7.930530
  H      -3.672688      0.570049      7.762431
  H      -3.472073      1.785249      9.054594
  C      -2.375407      0.226505      3.579635
  C      -3.263187     -1.013668      3.346843
  C      -4.333317     -0.825435      2.285135
  N      -4.390992      0.327266      1.634795
  C      -5.356260      0.479354      0.687186
  N      -6.251250     -0.406264      0.311841
  C      -6.233238     -1.597972      0.982208
  C      -7.215869     -2.569382      0.676727
  C      -7.256257     -3.754914      1.378864
  C      -6.300325     -4.030036      2.383927
  C      -5.321378     -3.106918      2.691195
  C      -5.271225     -1.867865      2.006072
  C      -4.207200      5.473098      5.898331
  C      -4.052763      6.607443      4.857096
  C      -4.308326      6.052586      3.483406
  N      -5.588562      5.897252      3.159116
  C      -5.865483      5.286549      1.980466
  N      -5.003980      4.809979      1.101457
  C      -3.679976      4.985575      1.397746
  C      -2.702901      4.502009      0.493859
  C      -1.362598      4.656722      0.777961
  C      -0.946920      5.290378      1.972878
  C      -1.877805      5.762068      2.875078
  C      -3.263742      5.623500      2.610148
  C      -6.501054      1.873630      5.590358
  C      -6.484529      0.648535      4.656698
  C      -7.485995      0.753423      3.537648
  N      -7.372179      1.830340      2.767405
  C      -8.247839      1.963229      1.738014
  N      -9.203253      1.129130      1.389469
  C      -9.314752     -0.007158      2.137975
  C     -10.276607     -0.979343      1.769395
  C     -10.383382     -2.151334      2.485929
  C      -9.559526     -2.386088      3.611382
  C      -8.618952     -1.455649      3.997324
  C      -8.464271     -0.249862      3.266138
  H      -2.605116      0.944056      2.785094
  H      -1.309610     -0.039165      3.502369
  H      -3.763098     -1.280948      4.292574
  H      -2.659472     -1.894034      3.074623
  H      -5.371932      1.451139      0.182956
  H      -7.946447     -2.331472     -0.096707
  H      -8.046894     -4.477763      1.169903
  H      -6.345379     -4.976119      2.925293
  H      -4.594058     -3.325640      3.473845
  H      -5.212739      5.045370      5.771357
  H      -4.138796      5.896097      6.914868
  H      -4.820784      7.364814      5.067847
  H      -3.065565      7.077397      4.949631
  H      -6.928162      5.164626      1.748978
  H      -3.045496      4.016265     -0.420676
  H      -0.611925      4.291168      0.075497
  H       0.118301      5.407449      2.177219
  H      -1.545125      6.244503      3.793985
  H      -7.167331      1.672749      6.443222
  H      -6.908838      2.737851      5.043727
  H      -5.499196      0.604807      4.173582
  H      -6.606258     -0.275085      5.232924
  H      -8.129642      2.867399      1.132097
  H     -10.899083     -0.776779      0.897138
  H     -11.093140     -2.920230      2.177167
  H      -9.659501     -3.320200      4.165747
  H      -7.977334     -1.663249      4.853229
  N      -4.350628      2.738792      3.541084
  H      -4.824205      2.843168      2.637371
88
Coordinates from ORCA-job orca E -6085.705447330995
  N      -2.564098      0.917676      4.870271
  Mo     -3.617056      2.584739      5.097861
  N      -5.196918      2.167847      6.144994
  C      -5.009479      2.189999      7.596641
  C      -3.655315      1.608546      7.988115
  N      -2.574398      2.259754      7.201822
  C      -1.406379      1.380273      6.973175
  C      -1.759117      0.325347      5.940892
  C      -2.141350      3.572794      7.766580
  C      -2.038724      4.552710      6.594213
  N      -3.239565      4.409881      5.772738
  H      -0.830242     -0.093363      5.521087
  H      -2.299103     -0.522011      6.407072
  H      -0.613259      2.017039      6.553910
  H      -1.041317      0.947807      7.920223
  H      -1.940166      5.591985      6.946915
  H      -1.131023      4.333376      6.008299
  H      -2.879083      3.915395      8.504153
  H      -1.174704      3.453978      8.280534
  H      -5.804449      1.601315      8.081713
  H      -5.095751      3.227778      7.970377
  H      -3.641735      0.535085      7.757027
  H      -3.472876      1.734559      9.068214
  C      -2.339731      0.295891      3.552361
  C      -3.214378     -0.951198      3.314833
  C      -4.292478     -0.763077      2.262299
  N      -4.350445      0.387671      1.609223
  C      -5.323532      0.539420      0.668915
  N      -6.228692     -0.342197      0.308102
  C      -6.210330     -1.532011      0.982030
  C      -7.201834     -2.499160      0.691227
  C      -7.240091     -3.681916      1.398079
  C      -6.274014     -3.958547      2.393412
  C      -5.286402     -3.039610      2.686235
  C      -5.237774     -1.802981      1.995957
  C      -4.222349      5.483361      5.871054
  C      -4.041258      6.599005      4.814223
  C      -4.295389      6.040440      3.441415
  N      -5.575119      5.905719      3.106082
  C      -5.852150      5.287361      1.931274
  N      -4.991155      4.783769      1.066316
  C      -3.666785      4.939923      1.372325
  C      -2.690606      4.422289      0.486816
  C      -1.350490      4.550494      0.785857
  C      -0.934925      5.192433      1.976484
  C      -1.865614      5.698726      2.860432
  C      -3.250905      5.585783      2.581029
  C      -6.520268      1.826882      5.620081
  C      -6.504706      0.604486      4.684764
  C      -7.505373      0.721712      3.564182
  N      -7.382585      1.804161      2.802940
  C      -8.257872      1.953654      1.774743
  N      -9.219820      1.129511      1.419595
  C      -9.339828     -0.012713      2.158529
  C     -10.309533     -0.974046      1.782494
  C     -10.426120     -2.150628      2.490918
  C      -9.603996     -2.400391      3.614440
  C      -8.655469     -1.480646      4.007297
  C      -8.490975     -0.271311      3.284870
  H      -2.581824      1.018724      2.765830
  H      -1.270590      0.045601      3.468573
  H      -3.705347     -1.233831      4.260657
  H      -2.605265     -1.824677      3.032269
  H      -5.338621      1.509749      0.161859
  H      -7.939677     -2.260494     -0.074825
  H      -8.036084     -4.402252      1.201811
  H      -6.317598     -4.903013      2.937488
  H      -4.550623     -3.260755      3.459991
  H      -5.232264      5.065016      5.745830
  H      -4.160720      5.922507      6.881263
  H      -4.796929      7.372787      5.009693
  H      -3.047781      7.054804      4.910201
  H      -6.915002      5.181526      1.692083
  H      -3.033233      3.930853     -0.424472
  H      -0.599615      4.157908      0.098525
  H       0.130165      5.288599      2.191547
  H      -1.533975      6.187603      3.776223
  H      -7.187504      1.627331      6.472845
  H      -6.925095      2.692551      5.075001
  H      -5.520003      0.554957      4.201231
  H      -6.628768     -0.322571      5.255662
  H      -8.132845      2.862768      1.177515
  H     -10.931240     -0.759630      0.912687
  H     -11.143262     -2.910136      2.176809
  H      -9.712945     -3.336940      4.162753
  H      -8.016347     -1.699216      4.862190
  N      -4.412687      2.705957      3.571610
  H      -4.908677      2.788218      2.677760
88
Coordinates from ORCA-job orca E -6085.709463733108
  N      -2.528536      1.007379      4.829813
  Mo     -3.653259      2.606817      5.111876
  N      -5.209156      2.134099      6.171016
  C      -5.014111      2.133558      7.622259
  C      -3.645127      1.576992      7.990255
  N      -2.585967      2.268826      7.211561
  C      -1.399500      1.423942      6.955580
  C      -1.722607      0.395876      5.888652
  C      -2.181810      3.584193      7.788781
  C      -2.074255      4.569943      6.623652
  N      -3.266217      4.425144      5.790948
  H      -0.781565      0.011348      5.462869
  H      -2.248335     -0.478534      6.319484
  H      -0.620007      2.090967      6.558399
  H      -1.023597      0.969120      7.887905
  H      -1.981750      5.608636      6.979740
  H      -1.159920      4.357103      6.045310
  H      -2.934296      3.910154      8.518832
  H      -1.219515      3.477316      8.314476
  H      -5.791660      1.519078      8.103825
  H      -5.120743      3.162272      8.015584
  H      -3.605421      0.509085      7.736566
  H      -3.461778      1.683269      9.072855
  C      -2.310489      0.407411      3.502091
  C      -3.169070     -0.849029      3.259289
  C      -4.259779     -0.668714      2.219751
  N      -4.326362      0.477091      1.559854
  C      -5.309598      0.619913      0.628105
  N      -6.219970     -0.264683      0.286302
  C      -6.192360     -1.449960      0.967998
  C      -7.186377     -2.420258      0.696275
  C      -7.212979     -3.598899      1.410562
  C      -6.233190     -3.867712      2.395185
  C      -5.243188     -2.945326      2.669658
  C      -5.205720     -1.712618      1.970984
  C      -4.239166      5.511214      5.854495
  C      -4.028117      6.596578      4.773850
  C      -4.283868      6.012228      3.412581
  N      -5.563197      5.905041      3.066676
  C      -5.846098      5.257201      1.908960
  N      -4.991816      4.695704      1.072713
  C      -3.666914      4.820897      1.389841
  C      -2.697967      4.236177      0.538796
  C      -1.358083      4.328110      0.853438
  C      -0.936295      5.000577      2.025113
  C      -1.860321      5.573614      2.875173
  C      -3.244922      5.498525      2.579570
  C      -6.534286      1.789256      5.647864
  C      -6.519279      0.571012      4.705055
  C      -7.520910      0.695840      3.584048
  N      -7.395944      1.783024      2.829183
  C      -8.271832      1.942105      1.801960
  N      -9.236907      1.122667      1.442445
  C      -9.359523     -0.023592      2.174531
  C     -10.333535     -0.978836      1.794504
  C     -10.454629     -2.158598      2.497821
  C      -9.632018     -2.417471      3.618951
  C      -8.678784     -1.503772      4.015420
  C      -8.509834     -0.291584      3.298946
  H      -2.568540      1.138851      2.728341
  H      -1.238787      0.172897      3.405394
  H      -3.645444     -1.149382      4.207052
  H      -2.550790     -1.711675      2.962723
  H      -5.331106      1.586566      0.114323
  H      -7.934279     -2.187890     -0.061998
  H      -8.009087     -4.323152      1.229275
  H      -6.267670     -4.809540      2.944648
  H      -4.496204     -3.161622      3.434103
  H      -5.253902      5.104076      5.730898
  H      -4.182811      5.973865      6.854514
  H      -4.767092      7.392298      4.944250
  H      -3.025026      7.031961      4.867421
  H      -6.908876      5.178133      1.659396
  H      -3.045402      3.722226     -0.358150
  H      -0.612167      3.882768      0.193265
  H       0.128670      5.067049      2.252302
  H      -1.524599      6.085483      3.776921
  H      -7.201185      1.585377      6.499879
  H      -6.940989      2.655974      5.106610
  H      -5.534589      0.522995      4.220921
  H      -6.642545     -0.360189      5.269606
  H      -8.144256      2.854353      1.210610
  H     -10.956420     -0.757050      0.927306
  H     -11.177279     -2.911924      2.181453
  H      -9.745565     -3.355596      4.163881
  H      -8.040320     -1.728572      4.869201
  N      -4.469716      2.724424      3.594946
  H      -4.985024      2.796299      2.710947
88
Coordinates from ORCA-job orca E -6085.713198392806
  N      -2.505567      1.086468      4.802203
  Mo     -3.695628      2.617441      5.134768
  N      -5.219714      2.093828      6.217497
  C      -5.013888      2.077985      7.666918
  C      -3.628241      1.549281      8.008543
  N      -2.597772      2.277037      7.225222
  C      -1.394646      1.465561      6.942304
  C      -1.695004      0.459522      5.848480
  C      -2.219892      3.596937      7.806805
  C      -2.112295      4.584790      6.644030
  N      -3.297604      4.432450      5.803562
  H      -0.744441      0.106463      5.416209
  H      -2.205127     -0.437247      6.250480
  H      -0.629687      2.158418      6.561145
  H      -1.004314      0.993340      7.860070
  H      -2.025715      5.623494      7.001157
  H      -1.193594      4.376227      6.070553
  H      -2.985418      3.910365      8.528685
  H      -1.260853      3.505160      8.342312
  H      -5.771630      1.440814      8.150395
  H      -5.138982      3.099091      8.074991
  H      -3.565877      0.486101      7.738747
  H      -3.434775      1.642145      9.091045
  C      -2.293523      0.507247      3.464008
  C      -3.139123     -0.755838      3.209621
  C      -4.237550     -0.579477      2.177585
  N      -4.309364      0.563236      1.513141
  C      -5.298533      0.701717      0.586601
  N      -6.211509     -0.185038      0.255456
  C      -6.177589     -1.367793      0.941231
  C      -7.172158     -2.340552      0.679589
  C      -7.191185     -3.517470      1.396995
  C      -6.203584     -3.781594      2.375600
  C      -5.213329     -2.856706      2.640578
  C      -5.182941     -1.625760      1.938023
  C      -4.260344      5.530849      5.827151
  C      -4.018093      6.587633      4.723206
  C      -4.270817      5.983789      3.369933
  N      -5.547501      5.906101      3.006404
  C      -5.831943      5.240485      1.858803
  N      -4.982469      4.631553      1.050556
  C      -3.659545      4.724819      1.385957
  C      -2.696674      4.083109      0.569560
  C      -1.359945      4.138367      0.906086
  C      -0.935572      4.831458      2.064942
  C      -1.853907      5.460502      2.881255
  C      -3.235417      5.421958      2.564063
  C      -6.547855      1.745331      5.699778
  C      -6.533387      0.531044      4.749610
  C      -7.528423      0.664686      3.622987
  N      -7.392601      1.754185      2.872711
  C      -8.259549      1.922152      1.839020
  N      -9.226842      1.109244      1.469118
  C      -9.361444     -0.038380      2.196492
  C     -10.338974     -0.985984      1.806636
  C     -10.474142     -2.166507      2.506597
  C      -9.661977     -2.433858      3.633349
  C      -8.704925     -1.527918      4.039111
  C      -8.521516     -0.315093      3.326878
  H      -2.562944      1.248524      2.703474
  H      -1.220213      0.284876      3.355710
  H      -3.604885     -1.074315      4.156734
  H      -2.511634     -1.607113      2.898790
  H      -5.323571      1.666360      0.068741
  H      -7.925845     -2.111904     -0.074365
  H      -7.986220     -4.244938      1.223190
  H      -6.232049     -4.722495      2.927360
  H      -4.459668     -3.070494      3.399465
  H      -5.279377      5.134992      5.702981
  H      -4.210454      6.019052      6.815077
  H      -4.740653      7.403277      4.868486
  H      -3.006211      7.002569      4.819010
  H      -6.892664      5.186923      1.593337
  H      -3.045941      3.554567     -0.318312
  H      -0.618512      3.648148      0.272954
  H       0.127247      4.868899      2.309267
  H      -1.516730      5.987503      3.773888
  H      -7.214322      1.538329      6.551194
  H      -6.956056      2.612114      5.160044
  H      -5.546078      0.484931      4.269768
  H      -6.660509     -0.403115      5.308315
  H      -8.122093      2.836057      1.252462
  H     -10.954681     -0.757413      0.935866
  H     -11.201735     -2.912428      2.183606
  H      -9.787335     -3.371884      4.176334
  H      -8.074757     -1.758649      4.897621
  N      -4.544180      2.726599      3.635828
  H      -5.086476      2.782573      2.766699
88
Coordinates from ORCA-job orca E -6085.716584125486
  N      -2.480446      1.152438      4.780039
  Mo     -3.732561      2.615560      5.154950
  N      -5.224042      2.039098      6.260376
  C      -5.011554      2.009634      7.707395
  C      -3.608857      1.513454      8.026294
  N      -2.610849      2.277858      7.237055
  C      -1.389576      1.501313      6.933171
  C      -1.667139      0.513178      5.816713
  C      -2.265246      3.603386      7.823083
  C      -2.157792      4.594730      6.663136
  N      -3.332524      4.429565      5.810201
  H      -0.707731      0.187936      5.381866
  H      -2.163797     -0.401245      6.194171
  H      -0.638831      2.217929      6.568516
  H      -0.987277      1.015400      7.838524
  H      -2.084055      5.632754      7.024249
  H      -1.232314      4.395145      6.097140
  H      -3.048698      3.902582      8.531589
  H      -1.312740      3.530708      8.373593
  H      -5.748975      1.348888      8.190403
  H      -5.158390      3.022411      8.129086
  H      -3.522164      0.455670      7.741502
  H      -3.403335      1.595552      9.107567
  C      -2.276275      0.588834      3.433761
  C      -3.111784     -0.679790      3.172448
  C      -4.217224     -0.504790      2.147897
  N      -4.288633      0.634879      1.478463
  C      -5.281981      0.773857      0.557020
  N      -6.201003     -0.110704      0.235787
  C      -6.167014     -1.290459      0.926255
  C      -7.167004     -2.260393      0.674309
  C      -7.185826     -3.435021      1.395268
  C      -6.193006     -3.699345      2.368736
  C      -5.197857     -2.777367      2.624603
  C      -5.167102     -1.548730      1.917856
  C      -4.288270      5.534927      5.788151
  C      -4.018156      6.569533      4.667872
  C      -4.254586      5.952936      3.317475
  N      -5.525035      5.890460      2.929098
  C      -5.796454      5.216495      1.783030
  N      -4.940753      4.584796      0.999142
  C      -3.623876      4.661741      1.360339
  C      -2.655135      3.994332      0.571964
  C      -1.325010      4.030861      0.935432
  C      -0.912692      4.732549      2.093414
  C      -1.836575      5.388435      2.881670
  C      -3.212335      5.367385      2.537731
  C      -6.555490      1.688844      5.748139
  C      -6.546557      0.480072      4.788495
  C      -7.538084      0.626416      3.660227
  N      -7.394212      1.719297      2.915443
  C      -8.258223      1.900242      1.881954
  N      -9.231728      1.097302      1.506652
  C      -9.375919     -0.052805      2.227750
  C     -10.361674     -0.989656      1.832779
  C     -10.508879     -2.171846      2.527321
  C      -9.700518     -2.452040      3.653614
  C      -8.735304     -1.556982      4.064134
  C      -8.539268     -0.342698      3.357543
  H      -2.556373      1.337185      2.684205
  H      -1.202244      0.376181      3.313885
  H      -3.567158     -1.012416      4.119550
  H      -2.476983     -1.520822      2.848463
  H      -5.306421      1.736683      0.035979
  H      -7.924210     -2.031681     -0.076104
  H      -7.983591     -4.160957      1.227913
  H      -6.221138     -4.638578      2.923342
  H      -4.439680     -2.992153      3.378703
  H      -5.307741      5.143972      5.655712
  H      -4.253062      6.046770      6.764403
  H      -4.732877      7.395605      4.790239
  H      -3.002685      6.973545      4.773723
  H      -6.852120      5.176051      1.495177
  H      -2.994874      3.459121     -0.315437
  H      -0.579672      3.518861      0.324565
  H       0.145454      4.756162      2.358957
  H      -1.508636      5.923630      3.772882
  H      -7.220129      1.478379      6.599944
  H      -6.965663      2.556619      5.211840
  H      -5.557957      0.435235      4.310885
  H      -6.678850     -0.457061      5.340864
  H      -8.112436      2.816742      1.301220
  H     -10.975190     -0.751051      0.963150
  H     -11.244883     -2.908046      2.201155
  H      -9.836054     -3.390545      4.193317
  H      -8.108576     -1.796650      4.922701
  N      -4.611193      2.717338      3.673946
  H      -5.180182      2.755088      2.820701
88
Coordinates from ORCA-job orca E -6085.719531472850
  N      -2.454185      1.228605      4.752295
  Mo     -3.766514      2.622303      5.170766
  N      -5.223712      1.986378      6.294948
  C      -5.003190      1.937764      7.739013
  C      -3.582625      1.479140      8.034302
  N      -2.621467      2.284634      7.241464
  C      -1.380298      1.547576      6.916716
  C      -1.635511      0.578256      5.777881
  C      -2.312970      3.614350      7.836840
  C      -2.208658      4.613985      6.683393
  N      -3.371529      4.435880      5.816307
  H      -0.668550      0.280430      5.339764
  H      -2.118244     -0.352357      6.132703
  H      -0.646086      2.289341      6.570442
  H      -0.965875      1.048770      7.809431
  H      -2.153767      5.649925      7.053058
  H      -1.275314      4.430064      6.124958
  H      -3.116594      3.894374      8.530423
  H      -1.369065      3.561505      8.404509
  H      -5.717596      1.248445      8.216567
  H      -5.175817      2.938279      8.179917
  H      -3.468730      0.429263      7.730040
  H      -3.362575      1.548758      9.113530
  C      -2.260727      0.681985      3.398082
  C      -3.083929     -0.594050      3.132372
  C      -4.199158     -0.420304      2.118743
  N      -4.271835      0.717956      1.447438
  C      -5.269708      0.858590      0.532076
  N      -6.193827     -0.024028      0.218959
  C      -6.158361     -1.202375      0.911332
  C      -7.162111     -2.170599      0.666211
  C      -7.178360     -3.345472      1.386681
  C      -6.179934     -3.611233      2.354060
  C      -5.181689     -2.691102      2.603665
  C      -5.152757     -1.462501      1.896687
  C      -4.319546      5.545743      5.746154
  C      -4.019280      6.553343      4.609336
  C      -4.239827      5.912609      3.267660
  N      -5.502499      5.868083      2.851802
  C      -5.761759      5.177681      1.712668
  N      -4.902448      4.511784      0.962097
  C      -3.593258      4.566753      1.353192
  C      -2.621608      3.860302      0.603107
  C      -1.300116      3.874461      0.997157
  C      -0.898561      4.593227      2.148425
  C      -1.824901      5.288142      2.898928
  C      -3.192970      5.289400      2.523845
  C      -6.558364      1.635089      5.789482
  C      -6.553079      0.436852      4.815295
  C      -7.547236      0.596251      3.691185
  N      -7.403891      1.694558      2.953540
  C      -8.270792      1.886766      1.925255
  N      -9.248796      1.090588      1.548199
  C      -9.394091     -0.064086      2.261621
  C     -10.386178     -0.993512      1.864892
  C     -10.536604     -2.179289      2.552096
  C      -9.724439     -2.471542      3.672667
  C      -8.752845     -1.584156      4.084474
  C      -8.553822     -0.365947      3.385468
  H      -2.556335      1.436897      2.660591
  H      -1.185835      0.482436      3.264065
  H      -3.525557     -0.942530      4.080050
  H      -2.441098     -1.422700      2.792578
  H      -5.294602      1.820959      0.010505
  H      -7.923041     -1.940821     -0.080063
  H      -7.977190     -4.070869      1.222749
  H      -6.205826     -4.550610      2.908439
  H      -4.418437     -2.907923      3.351950
  H      -5.338405      5.158227      5.601992
  H      -4.301426      6.081551      6.709887
  H      -4.725352      7.390189      4.704519
  H      -3.000420      6.946196      4.724177
  H      -6.810905      5.154436      1.399528
  H      -2.952490      3.312631     -0.279801
  H      -0.553315      3.331035      0.416036
  H       0.153329      4.599551      2.438457
  H      -1.504984      5.837397      3.784453
  H      -7.216823      1.414381      6.643485
  H      -6.975624      2.505471      5.263377
  H      -5.564836      0.398046      4.335845
  H      -6.684916     -0.506016      5.357766
  H      -8.123334      2.807404      1.351163
  H     -11.003078     -0.745541      1.000350
  H     -11.279663     -2.908173      2.225671
  H      -9.862978     -3.412286      4.207522
  H      -8.123891     -1.832087      4.939008
  N      -4.671618      2.722295      3.708126
  H      -5.266624      2.743535      2.871726
88
Coordinates from ORCA-job orca E -6085.722045806389
  N      -2.442475      1.282420      4.727403
  Mo     -3.802786      2.616682      5.186999
  N      -5.224835      1.928892      6.332607
  C      -4.993832      1.861891      7.773091
  C      -3.558156      1.437062      8.042412
  N      -2.634064      2.277434      7.242637
  C      -1.377560      1.574287      6.898066
  C      -1.619678      0.621315      5.742127
  C      -2.358745      3.609988      7.846016
  C      -2.258357      4.619134      6.700840
  N      -3.410070      4.430926      5.820685
  H      -0.648892      0.341914      5.299969
  H      -2.093642     -0.319763      6.080637
  H      -0.657478      2.335911      6.567050
  H      -0.952355      1.063910      7.779024
  H      -2.222707      5.651708      7.081517
  H      -1.318098      4.452788      6.148319
  H      -3.181675      3.872293      8.523728
  H      -1.424663      3.574730      8.431286
  H      -5.685863      1.146481      8.245156
  H      -5.188254      2.849227      8.234327
  H      -3.422833      0.395364      7.719368
  H      -3.319411      1.496214      9.118138
  C      -2.264435      0.744412      3.368266
  C      -3.083339     -0.536653      3.104196
  C      -4.206514     -0.372167      2.096681
  N      -4.279713      0.757826      1.411636
  C      -5.277052      0.889069      0.495295
  N      -6.202125      0.003195      0.193078
  C      -6.166607     -1.166642      0.899139
  C      -7.169510     -2.138381      0.663395
  C      -7.184763     -3.306513      1.394656
  C      -6.186373     -3.561515      2.364856
  C      -5.189031     -2.638194      2.605654
  C      -5.160938     -1.416218      1.887357
  C      -4.348089      5.545255      5.705480
  C      -4.020165      6.539290      4.564011
  C      -4.212318      5.892119      3.221283
  N      -5.465726      5.843888      2.778446
  C      -5.698290      5.151874      1.634624
  N      -4.820842      4.490057      0.902143
  C      -3.521087      4.547678      1.321899
  C      -2.531088      3.845556      0.592101
  C      -1.218681      3.862832      1.014034
  C      -0.843721      4.582077      2.173754
  C      -1.787681      5.274299      2.903959
  C      -3.148086      5.270398      2.501018
  C      -6.565288      1.583432      5.837798
  C      -6.566710      0.392903      4.853591
  C      -7.558721      0.565912      3.730056
  N      -7.404657      1.663979      2.993772
  C      -8.265386      1.865559      1.963026
  N      -9.248523      1.078276      1.581512
  C      -9.406696     -0.075432      2.293880
  C     -10.404810     -0.996165      1.892075
  C     -10.569063     -2.180599      2.577994
  C      -9.765186     -2.480402      3.702596
  C      -8.787490     -1.602048      4.118722
  C      -8.573993     -0.385605      3.420941
  H      -2.569140      1.503110      2.638625
  H      -1.190151      0.549630      3.221435
  H      -3.513690     -0.893154      4.053878
  H      -2.434778     -1.357125      2.755433
  H      -5.301455      1.846036     -0.035794
  H      -7.929890     -1.916742     -0.085871
  H      -7.982258     -4.034543      1.236456
  H      -6.211059     -4.495619      2.928029
  H      -4.424647     -2.847780      3.354863
  H      -5.364471      5.159049      5.543273
  H      -4.352057      6.097228      6.660350
  H      -4.726515      7.377596      4.640574
  H      -3.003199      6.931431      4.696427
  H      -6.740737      5.122815      1.299564
  H      -2.840968      3.297670     -0.297830
  H      -0.458552      3.321354      0.448668
  H       0.201731      4.592381      2.485890
  H      -1.487091      5.826377      3.794336
  H      -7.217551      1.357655      6.695271
  H      -6.986595      2.456952      5.320289
  H      -5.577302      0.353864      4.375876
  H      -6.703787     -0.553279      5.388480
  H      -8.106701      2.786017      1.390975
  H     -11.015548     -0.742335      1.024929
  H     -11.317554     -2.902325      2.248413
  H      -9.914885     -3.419670      4.236886
  H      -8.164675     -1.855777      4.975932
  N      -4.738617      2.718872      3.742432
  H      -5.362186      2.724868      2.926152
88
Coordinates from ORCA-job orca E -6085.724116661685
  N      -2.415582      1.354490      4.701577
  Mo     -3.831063      2.618681      5.198310
  N      -5.220253      1.869817      6.352342
  C      -4.980950      1.782550      7.790118
  C      -3.530059      1.402135      8.040970
  N      -2.644818      2.283098      7.241297
  C      -1.367195      1.624519      6.881835
  C      -1.586078      0.688218      5.707160
  C      -2.413485      3.618720      7.856128
  C      -2.318342      4.639087      6.721026
  N      -3.455000      4.436741      5.823718
  H      -0.608799      0.433945      5.263709
  H      -2.045389     -0.266565      6.027104
  H      -0.667206      2.412000      6.569751
  H      -0.930593      1.106037      7.752324
  H      -2.310946      5.667870      7.113353
  H      -1.368109      4.497926      6.178348
  H      -3.259502      3.857315      8.514079
  H      -1.493162      3.604401      8.463886
  H      -5.646663      1.034736      8.249927
  H      -5.206931      2.752368      8.273893
  H      -3.364903      0.370868      7.698949
  H      -3.278118      1.453002      9.113994
  C      -2.245490      0.830958      3.337119
  C      -3.054822     -0.454510      3.065928
  C      -4.188836     -0.285357      2.071652
  N      -4.266143      0.847170      1.391355
  C      -5.273197      0.985521      0.487208
  N      -6.206000      0.104044      0.193928
  C      -6.166557     -1.067907      0.896214
  C      -7.175521     -2.035921      0.669187
  C      -7.184392     -3.208060      1.394318
  C      -6.175407     -3.469707      2.351632
  C      -5.173163     -2.549818      2.584766
  C      -5.149887     -1.325046      1.871135
  C      -4.383157      5.551945      5.654475
  C      -4.020744      6.516922      4.500444
  C      -4.187907      5.838583      3.169609
  N      -5.430367      5.793106      2.696953
  C      -5.641658      5.080132      1.561486
  N      -4.752882      4.396906      0.863739
  C      -3.464251      4.447702      1.316283
  C      -2.462967      3.723787      0.623832
  C      -1.161470      3.736366      1.077811
  C      -0.808076      4.473046      2.233531
  C      -1.762772      5.187864      2.926764
  C      -3.113029      5.189213      2.490380
  C      -6.566553      1.527972      5.867158
  C      -6.575560      0.353003      4.863566
  C      -7.581667      0.537591      3.753342
  N      -7.442397      1.645057      3.027884
  C      -8.317071      1.856853      2.011197
  N      -9.302837      1.071199      1.633808
  C      -9.448713     -0.090724      2.335774
  C     -10.452075     -1.007867      1.938546
  C     -10.606706     -2.199008      2.614707
  C      -9.786069     -2.510606      3.724238
  C      -8.802854     -1.636086      4.135422
  C      -8.600195     -0.411869      3.447917
  H      -2.562909      1.594848      2.618494
  H      -1.170631      0.648049      3.178439
  H      -3.471020     -0.829409      4.014675
  H      -2.401058     -1.262604      2.698117
  H      -5.299406      1.945029     -0.039186
  H      -7.943865     -1.809004     -0.070392
  H      -7.983977     -3.934607      1.240216
  H      -6.195309     -4.406554      2.910476
  H      -4.399807     -2.765012      3.323177
  H      -5.395455      5.164807      5.471829
  H      -4.413802      6.126311      6.595900
  H      -4.723134      7.360944      4.544462
  H      -3.004489      6.906170      4.645918
  H      -6.676064      5.053979      1.201270
  H      -2.756019      3.162443     -0.263389
  H      -0.393149      3.177082      0.541511
  H       0.229361      4.479709      2.571452
  H      -1.477668      5.754822      3.812879
  H      -7.206629      1.286241      6.729570
  H      -6.999321      2.407472      5.370236
  H      -5.590692      0.322978      4.376254
  H      -6.704250     -0.601704      5.385164
  H      -8.168040      2.785094      1.448520
  H     -11.075899     -0.744786      1.083532
  H     -11.361790     -2.916306      2.290394
  H      -9.928539     -3.454999      4.251425
  H      -8.168550     -1.898210      4.981652
  N      -4.784835      2.717719      3.768714
  H      -5.431972      2.703805      2.969858
88
Coordinates from ORCA-job orca E -6085.725961572613
  N      -2.403647      1.393881      4.689532
  Mo     -3.857003      2.605478      5.217359
  N      -5.217733      1.810550      6.380261
  C      -4.970457      1.708115      7.815400
  C      -3.508909      1.361240      8.049639
  N      -2.654954      2.269882      7.247031
  C      -1.363568      1.644969      6.874814
  C      -1.569766      0.722525      5.687228
  C      -2.455813      3.606166      7.870052
  C      -2.362874      4.636447      6.745487
  N      -3.488586      4.426822      5.835890
  H      -0.589555      0.482272      5.242096
  H      -2.021255     -0.240017      5.994741
  H      -0.678823      2.450862      6.576899
  H      -0.917938      1.119241      7.736173
  H      -2.378175      5.660131      7.150694
  H      -1.405603      4.517946      6.209537
  H      -3.320772      3.827410      8.509350
  H      -1.549319      3.605713      8.498562
  H      -5.614439      0.935157      8.264824
  H      -5.220787      2.662728      8.317190
  H      -3.323669      0.338089      7.694079
  H      -3.243650      1.407930      9.119467
  C      -2.246342      0.870217      3.324926
  C      -3.051343     -0.418855      3.059972
  C      -4.183224     -0.258818      2.062798
  N      -4.247135      0.859599      1.358485
  C      -5.245931      0.985455      0.443668
  N      -6.183735      0.104695      0.163045
  C      -6.157897     -1.052263      0.890156
  C      -7.170397     -2.019336      0.674632
  C      -7.190046     -3.178056      1.420899
  C      -6.189637     -3.426423      2.390348
  C      -5.184612     -2.507123      2.613433
  C      -5.149984     -1.296088      1.877245
  C      -4.400517      5.548953      5.628790
  C      -4.007836      6.500875      4.475815
  C      -4.165485      5.822801      3.143889
  N      -5.403680      5.783835      2.660465
  C      -5.605684      5.086572      1.513723
  N      -4.709725      4.420733      0.809454
  C      -3.425556      4.463002      1.274238
  C      -2.415119      3.763575      0.569797
  C      -1.116414      3.773991      1.031706
  C      -0.775250      4.482265      2.208775
  C      -1.738594      5.173886      2.913150
  C      -3.085626      5.179366      2.467157
  C      -6.571822      1.480594      5.906033
  C      -6.590850      0.310349      4.896952
  C      -7.587042      0.508227      3.779588
  N      -7.422270      1.607768      3.047359
  C      -8.281013      1.826145      2.018720
  N      -9.274305      1.053456      1.635518
  C      -9.448410     -0.099454      2.345879
  C     -10.462007     -1.002841      1.943501
  C     -10.645701     -2.184995      2.627862
  C      -9.844354     -2.500905      3.750268
  C      -8.851295     -1.639905      4.166154
  C      -8.619264     -0.425279      3.471079
  H      -2.570744      1.632486      2.608003
  H      -1.172239      0.690093      3.157748
  H      -3.464053     -0.794430      4.009760
  H      -2.393294     -1.223891      2.692798
  H      -5.259596      1.933833     -0.102261
  H      -7.931659     -1.802795     -0.075225
  H      -7.991201     -3.904091      1.273502
  H      -6.217947     -4.352611      2.966189
  H      -4.417078     -2.712614      3.360480
  H      -5.411361      5.168108      5.427785
  H      -4.449262      6.133956      6.563189
  H      -4.703209      7.351312      4.509171
  H      -2.990761      6.883114      4.632636
  H      -6.638014      5.062540      1.147218
  H      -2.699177      3.222728     -0.332863
  H      -0.341074      3.233599      0.486320
  H       0.259810      4.487033      2.553598
  H      -1.461414      5.722312      3.813199
  H      -7.206013      1.237574      6.772526
  H      -7.005251      2.365047      5.419115
  H      -5.603200      0.268810      4.416806
  H      -6.733428     -0.644884      5.413943
  H      -8.108906      2.746939      1.450420
  H     -11.070532     -0.736473      1.078664
  H     -11.409707     -2.891519      2.301134
  H     -10.010015     -3.437817      4.283780
  H      -8.232552     -1.905631      5.022608
  N      -4.831686      2.703788      3.802215
  H      -5.504493      2.672645      3.024029
88
Coordinates from ORCA-job orca E -6085.727467223843
  N      -2.397573      1.448052      4.662253
  Mo     -3.888562      2.598996      5.226731
  N      -5.214034      1.750118      6.396616
  C      -4.952144      1.628453      7.827872
  C      -3.478363      1.324845      8.041442
  N      -2.663627      2.267957      7.237767
  C      -1.356292      1.687037      6.847905
  C      -1.547282      0.778908      5.647245
  C      -2.504086      3.603155      7.873110
  C      -2.423461      4.647131      6.761881
  N      -3.538991      4.425340      5.841574
  H      -0.564389      0.561998      5.195757
  H      -1.980156     -0.195777      5.943195
  H      -0.694917      2.516246      6.561811
  H      -0.893299      1.157337      7.697522
  H      -2.467184      5.663894      7.182257
  H      -1.459724      4.559610      6.231111
  H      -3.386382      3.798527      8.497131
  H      -1.610132      3.619383      8.519419
  H      -5.566176      0.824451      8.264990
  H      -5.232181      2.562732      8.351765
  H      -3.267115      0.312216      7.670492
  H      -3.199180      1.367844      9.107738
  C      -2.253279      0.929058      3.295227
  C      -3.050544     -0.365890      3.033514
  C      -4.189596     -0.213131      2.043301
  N      -4.253970      0.897871      1.327651
  C      -5.256333      1.015965      0.415259
  N      -6.197449      0.134354      0.148047
  C      -6.170593     -1.015402      0.886411
  C      -7.184172     -1.984102      0.683089
  C      -7.200542     -3.137072      1.438381
  C      -6.197018     -3.377024      2.406681
  C      -5.191486     -2.455432      2.618919
  C      -5.159364     -1.250607      1.872373
  C      -4.434878      5.551919      5.590786
  C      -4.002215      6.481827      4.435554
  C      -4.127088      5.786043      3.109015
  N      -5.353886      5.733065      2.598992
  C      -5.523683      5.030461      1.449870
  N      -4.603821      4.381780      0.760919
  C      -3.331292      4.436406      1.254644
  C      -2.295642      3.757250      0.566892
  C      -1.008164      3.779856      1.059304
  C      -0.704391      4.477664      2.252972
  C      -1.692715      5.149984      2.941355
  C      -3.027807      5.146659      2.461246
  C      -6.577237      1.427014      5.939470
  C      -6.607726      0.273367      4.911294
  C      -7.613633      0.483687      3.804146
  N      -7.451409      1.586328      3.075503
  C      -8.315900      1.812096      2.052728
  N      -9.313127      1.043192      1.672260
  C      -9.487205     -0.111120      2.380435
  C     -10.506501     -1.009282      1.980867
  C     -10.691394     -2.192484      2.663269
  C      -9.885190     -2.514405      3.780669
  C      -8.886382     -1.658503      4.193493
  C      -8.652895     -0.443238      3.500110
  H      -2.591703      1.690478      2.584029
  H      -1.179752      0.758184      3.114131
  H      -3.451153     -0.749709      3.985051
  H      -2.388055     -1.163195      2.656973
  H      -5.269194      1.958810     -0.140141
  H      -7.947985     -1.773921     -0.066121
  H      -8.001352     -3.865178      1.299050
  H      -6.223131     -4.298502      2.990258
  H      -4.421200     -2.654901      3.364824
  H      -5.441732      5.175001      5.365352
  H      -4.508471      6.151536      6.514402
  H      -4.693947      7.336156      4.437805
  H      -2.988242      6.863253      4.612977
  H      -6.548382      4.992178      1.063656
  H      -2.551952      3.221337     -0.347075
  H      -0.213067      3.255393      0.526835
  H       0.321751      4.489796      2.623527
  H      -1.443884      5.690893      3.854365
  H      -7.195853      1.167261      6.812375
  H      -7.022524      2.318809      5.477772
  H      -5.623863      0.237304      4.423098
  H      -6.745671     -0.689557      5.415308
  H      -8.144650      2.734786      1.487296
  H     -11.118765     -0.737908      1.120164
  H     -11.460889     -2.894511      2.339665
  H     -10.052288     -3.451842      4.312925
  H      -8.264962     -1.928933      5.046597
  N      -4.888480      2.690609      3.827302
  H      -5.590282      2.638488      3.073639
88
Coordinates from ORCA-job orca E -6085.728784442574
  N      -2.383274      1.490390      4.656973
  Mo     -3.906928      2.589287      5.245336
  N      -5.205705      1.693446      6.413242
  C      -4.935584      1.555100      7.841966
  C      -3.452579      1.293433      8.044839
  N      -2.669805      2.265794      7.244149
  C      -1.347170      1.725816      6.845772
  C      -1.518961      0.828652      5.634891
  C      -2.550082      3.598637      7.890473
  C      -2.476265      4.654627      6.792359
  N      -3.579582      4.422406      5.858649
  H      -0.532265      0.633312      5.181680
  H      -1.933669     -0.156964      5.921060
  H      -0.707770      2.575970      6.571603
  H      -0.870629      1.195764      7.687560
  H      -2.549864      5.663418      7.227817
  H      -1.504675      4.599358      6.270934
  H      -3.451098      3.768902      8.494804
  H      -1.672144      3.629079      8.558063
  H      -5.521137      0.721647      8.263317
  H      -5.247586      2.468390      8.384395
  H      -3.214845      0.290624      7.663352
  H      -3.167251      1.336192      9.109386
  C      -2.244366      0.968693      3.291023
  C      -3.034801     -0.331765      3.034106
  C      -4.171557     -0.186918      2.040494
  N      -4.221858      0.912271      1.306409
  C      -5.218442      1.023956      0.386435
  N      -6.166765      0.147123      0.129798
  C      -6.153269     -0.991515      0.885874
  C      -7.171499     -1.956721      0.689378
  C      -7.197962     -3.100536      1.458250
  C      -6.201978     -3.333397      2.435835
  C      -5.192880     -2.414239      2.642811
  C      -5.149292     -1.219418      1.880940
  C      -4.451588      5.559870      5.570102
  C      -3.976855      6.467552      4.414779
  C      -4.107247      5.770337      3.089050
  N      -5.332527      5.741136      2.573995
  C      -5.507837      5.056522      1.414755
  N      -4.592630      4.414656      0.714272
  C      -3.322631      4.440038      1.215877
  C      -2.291690      3.765405      0.516601
  C      -1.007563      3.756577      1.018497
  C      -0.702976      4.415464      2.234008
  C      -1.686167      5.084519      2.932909
  C      -3.016682      5.116439      2.441629
  C      -6.576025      1.377517      5.968324
  C      -6.613890      0.239845      4.922881
  C      -7.616662      0.464398      3.815476
  N      -7.438629      1.563079      3.084145
  C      -8.294241      1.795277      2.054741
  N      -9.296417      1.035176      1.670313
  C      -9.489519     -0.113026      2.383565
  C     -10.517833     -0.999850      1.982030
  C     -10.723688     -2.175962      2.670821
  C      -9.929485     -2.501465      3.795876
  C      -8.921869     -1.656686      4.210303
  C      -8.667154     -0.449246      3.510830
  H      -2.591073      1.726162      2.579320
  H      -1.170910      0.804528      3.103566
  H      -3.432458     -0.716934      3.986268
  H      -2.367849     -1.125891      2.658147
  H      -5.217417      1.956916     -0.185360
  H      -7.929452     -1.752176     -0.067395
  H      -8.000667     -3.827187      1.322297
  H      -6.236366     -4.247553      3.030446
  H      -4.428112     -2.608972      3.395642
  H      -5.458298      5.196271      5.324577
  H      -4.538608      6.170587      6.485199
  H      -4.646154      7.339899      4.401925
  H      -2.956342      6.826408      4.600855
  H      -6.533222      5.032881      1.029155
  H      -2.549567      3.256868     -0.412664
  H      -0.215675      3.236016      0.477421
  H       0.320117      4.400269      2.612930
  H      -1.436718      5.595103      3.863020
  H      -7.182328      1.101531      6.844900
  H      -7.030149      2.276863      5.530715
  H      -5.629886      0.203685      4.435144
  H      -6.755895     -0.729032      5.414207
  H      -8.109174      2.713586      1.486772
  H     -11.120793     -0.725258      1.115778
  H     -11.501578     -2.868820      2.347288
  H     -10.113733     -3.432791      4.333216
  H      -8.311493     -1.929752      5.070521
  N      -4.925864      2.666740      3.860453
  H      -5.658449      2.590383      3.134176
88
Coordinates from ORCA-job orca E -6085.729907692811
  N      -2.391549      1.536153      4.624370
  Mo     -3.936995      2.587154      5.246630
  N      -5.202194      1.643005      6.416174
  C      -4.913418      1.480461      7.839215
  C      -3.421111      1.261151      8.021066
  N      -2.677255      2.266842      7.224632
  C      -1.342355      1.771599      6.807679
  C      -1.500912      0.886260      5.586725
  C      -2.595861      3.592971      7.888244
  C      -2.540451      4.667259      6.808844
  N      -3.634724      4.424381      5.865605
  H      -0.513712      0.719359      5.123392
  H      -1.888620     -0.112635      5.865238
  H      -0.729467      2.643635      6.541798
  H      -0.843895      1.242222      7.637046
  H      -2.644356      5.664362      7.264771
  H      -1.564274      4.650368      6.292605
  H      -3.510022      3.731740      8.480757
  H      -1.728683      3.635736      8.569151
  H      -5.465467      0.616492      8.244506
  H      -5.252611      2.368443      8.406636
  H      -3.158643      0.270942      7.623291
  H      -3.124352      1.298909      9.082627
  C      -2.265207      1.016183      3.256473
  C      -3.041095     -0.295425      3.007861
  C      -4.186616     -0.166928      2.022083
  N      -4.242369      0.922751      1.274776
  C      -5.244864      1.022854      0.359470
  N      -6.194927      0.143046      0.120613
  C      -6.174086     -0.987985      0.888348
  C      -7.189893     -1.958401      0.705829
  C      -7.206298     -3.097109      1.482664
  C      -6.203943     -3.317852      2.456495
  C      -5.197929     -2.392276      2.651111
  C      -5.163397     -1.203371      1.879637
  C      -4.484195      5.569800      5.541527
  C      -3.963268      6.456896      4.390819
  C      -4.058901      5.743254      3.070637
  N      -5.273137      5.694974      2.531614
  C      -5.414756      5.006521      1.369809
  N      -4.474254      4.386729      0.683208
  C      -3.215656      4.429470      1.211307
  C      -2.157801      3.781769      0.526841
  C      -0.885097      3.788859      1.057267
  C      -0.619333      4.435826      2.288203
  C      -1.628670      5.081347      2.971855
  C      -2.947449      5.100140      2.449149
  C      -6.581860      1.331569      5.993490
  C      -6.632260      0.219476      4.920978
  C      -7.649490      0.455919      3.829718
  N      -7.479712      1.557862      3.100598
  C      -8.344431      1.794101      2.079291
  N      -9.347995      1.033261      1.700107
  C      -9.535675     -0.116221      2.412893
  C     -10.567120     -1.002227      2.017775
  C     -10.768836     -2.178640      2.707597
  C      -9.966829     -2.505148      3.826894
  C      -8.955488     -1.661567      4.234424
  C      -8.704804     -0.454158      3.533414
  H      -2.630825      1.769491      2.549238
  H      -1.192752      0.866067      3.053116
  H      -3.423325     -0.686669      3.963786
  H      -2.366655     -1.079937      2.624704
  H      -5.247908      1.949034     -0.223267
  H      -7.952889     -1.763169     -0.048373
  H      -8.005484     -3.829405      1.355883
  H      -6.230498     -4.227904      3.057805
  H      -4.428283     -2.578235      3.401285
  H      -5.486441      5.214397      5.267938
  H      -4.592057      6.190196      6.447559
  H      -4.623274      7.335427      4.343377
  H      -2.946007      6.810886      4.602311
  H      -6.433014      4.962496      0.967587
  H      -2.386565      3.279555     -0.413492
  H      -0.072286      3.288902      0.527879
  H       0.394744      4.430256      2.690993
  H      -1.409571      5.583265      3.914359
  H      -7.165807      1.027300      6.875817
  H      -7.053510      2.239262      5.592877
  H      -5.654546      0.198706      4.420373
  H      -6.762638     -0.760402      5.393132
  H      -8.164974      2.714400      1.513122
  H     -11.176515     -0.726315      1.156465
  H     -11.550344     -2.870131      2.390008
  H     -10.148604     -3.436230      4.365539
  H      -8.340405     -1.935034      5.091213
  N      -4.982826      2.654271      3.881614
  H      -5.751631      2.556128      3.189644
88
Coordinates from ORCA-job orca E -6085.730835255919
  N      -2.392691      1.585959      4.601337
  Mo     -3.961280      2.584856      5.252906
  N      -5.193163      1.590051      6.419152
  C      -4.887581      1.404886      7.836426
  C      -3.387471      1.232702      8.002513
  N      -2.683678      2.272790      7.214381
  C      -1.335746      1.828556      6.781298
  C      -1.473576      0.954819      5.549695
  C      -2.643518      3.591311      7.895397
  C      -2.610069      4.683048      6.834002
  N      -3.692296      4.426613      5.878735
  H      -0.484719      0.825536      5.077953
  H      -1.825999     -0.059911      5.818342
  H      -0.754699      2.724753      6.524608
  H      -0.813490      1.304680      7.599479
  H      -2.747993      5.667256      7.309056
  H      -1.629238      4.707688      6.326267
  H      -3.568693      3.696537      8.477808
  H      -1.785898      3.647879      8.587348
  H      -5.403464      0.510334      8.223140
  H      -5.256366      2.264600      8.428201
  H      -3.096123      0.257033      7.589322
  H      -3.083295      1.266439      9.062174
  C      -2.266526      1.074632      3.230609
  C      -3.025573     -0.246398      2.980919
  C      -4.173197     -0.130495      1.996462
  N      -4.226472      0.948334      1.233537
  C      -5.234434      1.042562      0.323764
  N      -6.193253      0.166895      0.105617
  C      -6.172717     -0.954879      0.887364
  C      -7.194568     -1.922314      0.723863
  C      -7.209194     -3.053050      1.512650
  C      -6.201032     -3.266857      2.481891
  C      -5.190341     -2.342968      2.659288
  C      -5.155756     -1.163680      1.873537
  C      -4.517959      5.578270      5.516643
  C      -3.949571      6.440846      4.369656
  C      -4.030250      5.715597      3.054164
  N      -5.236136      5.676514      2.496192
  C      -5.364585      4.991278      1.331055
  N      -4.417212      4.371207      0.654689
  C      -3.167856      4.400211      1.204688
  C      -2.103376      3.750203      0.532987
  C      -0.840602      3.740661      1.086454
  C      -0.591617      4.372305      2.328738
  C      -1.606871      5.022231      2.999263
  C      -2.915364      5.060099      2.451871
  C      -6.578009      1.273345      6.014782
  C      -6.635918      0.181686      4.920855
  C      -7.658050      0.431519      3.837950
  N      -7.478908      1.529548      3.104442
  C      -8.342573      1.772512      2.083834
  N      -9.353783      1.020498      1.708537
  C      -9.554892     -0.122815      2.427540
  C     -10.598623     -0.997040      2.038846
  C     -10.816339     -2.165664      2.736971
  C     -10.017662     -2.495868      3.857663
  C      -8.993804     -1.664154      4.258469
  C      -8.726874     -0.465077      3.548937
  H      -2.646433      1.826209      2.529042
  H      -1.193647      0.940918      3.018747
  H      -3.400199     -0.644081      3.937208
  H      -2.341696     -1.021220      2.594445
  H      -5.234373      1.959863     -0.273016
  H      -7.962424     -1.732400     -0.026847
  H      -8.010752     -3.784799      1.398848
  H      -6.226589     -4.170281      3.093240
  H      -4.416850     -2.523282      3.407046
  H      -5.515559      5.231264      5.216740
  H      -4.643620      6.210713      6.411770
  H      -4.587432      7.333819      4.294293
  H      -2.930284      6.775758      4.601342
  H      -6.376795      4.956092      0.913381
  H      -2.319808      3.258238     -0.415668
  H      -0.022559      3.238860      0.566854
  H       0.414505      4.351087      2.750642
  H      -1.401467      5.511772      3.951363
  H      -7.141224      0.942476      6.900941
  H      -7.067943      2.184811      5.645403
  H      -5.661037      0.170310      4.414952
  H      -6.762308     -0.806505      5.376158
  H      -8.154342      2.688703      1.514739
  H     -11.205569     -0.717855      1.176834
  H     -11.609216     -2.847171      2.425599
  H     -10.212704     -3.420197      4.403338
  H      -8.383229     -1.939658      5.117859
  N      -5.032145      2.636050      3.906422
  H      -5.836815      2.511117      3.252333
88
Coordinates from ORCA-job orca E -6085.731505917391
  N      -2.386906      1.605514      4.595643
  Mo     -3.966544      2.581644      5.254635
  N      -5.187673      1.552904      6.405630
  C      -4.878107      1.342854      7.818914
  C      -3.374024      1.201327      7.984628
  N      -2.692440      2.267402      7.212690
  C      -1.333605      1.862090      6.775527
  C      -1.448966      0.994563      5.537892
  C      -2.684060      3.576197      7.912248
  C      -2.662312      4.686596      6.871007
  N      -3.727789      4.422810      5.898674
  H      -0.457586      0.895735      5.064196
  H      -1.772790     -0.031173      5.800897
  H      -0.777022      2.775889      6.527199
  H      -0.796785      1.345061      7.588678
  H      -2.830006      5.656478      7.366094
  H      -1.675995      4.747309      6.376872
  H      -3.618574      3.655089      8.484013
  H      -1.836287      3.639089      8.615472
  H      -5.370810      0.426239      8.184005
  H      -5.269649      2.178285      8.430370
  H      -3.061040      0.237710      7.559356
  H      -3.072607      1.227353      9.045323
  C      -2.260201      1.092009      3.226380
  C      -3.009100     -0.236397      2.984537
  C      -4.152402     -0.136121      1.993837
  N      -4.192763      0.924410      1.204792
  C      -5.198116      1.008181      0.292036
  N      -6.164512      0.136761      0.091150
  C      -6.153639     -0.969136      0.895495
  C      -7.179873     -1.934122      0.746275
  C      -7.202708     -3.050448      1.555330
  C      -6.200790     -3.249792      2.533814
  C      -5.186771     -2.327341      2.698366
  C      -5.141852     -1.164355      1.889547
  C      -4.531059      5.580901      5.508970
  C      -3.924579      6.430368      4.371401
  C      -4.003972      5.708365      3.053640
  N      -5.209107      5.678146      2.493629
  C      -5.337376      5.010644      1.318708
  N      -4.389844      4.402955      0.631935
  C      -3.141771      4.420614      1.184951
  C      -2.076467      3.784683      0.501282
  C      -0.814377      3.763605      1.055570
  C      -0.566846      4.368533      2.311203
  C      -1.582451      5.005337      2.993374
  C      -2.890189      5.056587      2.444950
  C      -6.574785      1.237726      6.007264
  C      -6.638542      0.168677      4.889880
  C      -7.673905      0.427977      3.822487
  N      -7.503658      1.528768      3.090145
  C      -8.379250      1.778419      2.081831
  N      -9.396330      1.030045      1.717139
  C      -9.593366     -0.113173      2.437002
  C     -10.647492     -0.980514      2.061906
  C     -10.864661     -2.146796      2.763803
  C     -10.053767     -2.482046      3.874154
  C      -9.018774     -1.657591      4.260981
  C      -8.752682     -0.460805      3.547175
  H      -2.647862      1.838140      2.523889
  H      -1.187449      0.966535      3.009808
  H      -3.384112     -0.628131      3.942987
  H      -2.317634     -1.008654      2.606539
  H      -5.187550      1.910650     -0.326802
  H      -7.943249     -1.755356     -0.011598
  H      -8.005194     -3.782237      1.450028
  H      -6.232830     -4.141578      3.161573
  H      -4.417815     -2.496931      3.453165
  H      -5.523566      5.242208      5.184158
  H      -4.671348      6.219455      6.397317
  H      -4.539786      7.337950      4.284708
  H      -2.901763      6.742319      4.618742
  H      -6.348779      4.984483      0.899038
  H      -2.292008      3.312235     -0.457347
  H       0.004176      3.273016      0.526340
  H       0.438419      4.336700      2.734266
  H      -1.378920      5.474654      3.955911
  H      -7.125750      0.881463      6.891147
  H      -7.075518      2.154257      5.665514
  H      -5.668009      0.174629      4.375734
  H      -6.754755     -0.829065      5.326159
  H      -8.196027      2.695830      1.513847
  H     -11.264242     -0.696971      1.208449
  H     -11.667928     -2.821354      2.464377
  H     -10.249018     -3.403885      4.423739
  H      -8.400328     -1.935692      5.113837
  N      -5.038128      2.635920      3.909536
  H      -5.866929      2.496085      3.278313
88
Coordinates from ORCA-job orca E -6085.731987379516
  N      -2.410140      1.637336      4.575069
  Mo     -3.994982      2.583443      5.259817
  N      -5.184937      1.523830      6.418408
  C      -4.849550      1.295601      7.822937
  C      -3.340446      1.189387      7.967751
  N      -2.697401      2.281314      7.200950
  C      -1.333153      1.922580      6.741239
  C      -1.436088      1.057646      5.500230
  C      -2.717754      3.581707      7.915685
  C      -2.727102      4.704882      6.888029
  N      -3.784308      4.426686      5.909693
  H      -0.448833      0.999216      5.011445
  H      -1.716835      0.018912      5.762171
  H      -0.812614      2.856434      6.489604
  H      -0.766538      1.421053      7.543950
  H      -2.921251      5.662811      7.397166
  H      -1.741948      4.800499      6.397053
  H      -3.650910      3.632151      8.493087
  H      -1.868258      3.657558      8.615444
  H      -5.311872      0.358689      8.176641
  H      -5.255451      2.107566      8.456357
  H      -3.007799      0.238555      7.528906
  H      -3.027548      1.211710      9.025269
  C      -2.289998      1.129109      3.203438
  C      -3.009256     -0.215928      2.963012
  C      -4.156682     -0.132928      1.976195
  N      -4.209255      0.927299      1.187085
  C      -5.221352      1.005128      0.282070
  N      -6.183474      0.127288      0.087234
  C      -6.155847     -0.982005      0.886535
  C      -7.172153     -1.957576      0.737563
  C      -7.177081     -3.079547      1.539013
  C      -6.167690     -3.272935      2.511134
  C      -5.163751     -2.339435      2.676299
  C      -5.136176     -1.171192      1.874061
  C      -4.567321      5.585576      5.484042
  C      -3.917725      6.414801      4.356321
  C      -3.980743      5.685102      3.041720
  N      -5.175938      5.664617      2.460583
  C      -5.288698      5.002269      1.281321
  N      -4.334103      4.388507      0.609566
  C      -3.096720      4.392969      1.186396
  C      -2.023822      3.752141      0.519034
  C      -0.771815      3.719731      1.095169
  C      -0.542499      4.316499      2.358251
  C      -1.565412      4.957775      3.024951
  C      -2.862404      5.023350      2.452775
  C      -6.575180      1.200552      6.044223
  C      -6.642272      0.152733      4.908228
  C      -7.680848      0.431907      3.851666
  N      -7.503578      1.538884      3.130456
  C      -8.377314      1.805476      2.125107
  N      -9.398882      1.066743      1.753073
  C      -9.606013     -0.080441      2.464020
  C     -10.665929     -0.937246      2.081063
  C     -10.893048     -2.106705      2.774734
  C     -10.086627     -2.455693      3.884244
  C      -9.045423     -1.642367      4.277651
  C      -8.769097     -0.443124      3.571999
  H      -2.703437      1.867827      2.508062
  H      -1.217562      1.031204      2.972479
  H      -3.370835     -0.618603      3.921857
  H      -2.302096     -0.970684      2.578691
  H      -5.223967      1.909205     -0.334349
  H      -7.941841     -1.783363     -0.014964
  H      -7.971069     -3.820528      1.433159
  H      -6.185643     -4.169045      3.133306
  H      -4.389169     -2.504509      3.426218
  H      -5.552284      5.251176      5.133158
  H      -4.726187      6.236012      6.360501
  H      -4.510194      7.335078      4.248065
  H      -2.894860      6.706491      4.626899
  H      -6.291176      4.990943      0.840469
  H      -2.225822      3.285302     -0.445271
  H       0.052432      3.225677      0.578139
  H       0.454416      4.273879      2.799732
  H      -1.376850      5.420038      3.994106
  H      -7.105607      0.819793      6.930426
  H      -7.092734      2.117134      5.728530
  H      -5.673544      0.172903      4.391675
  H      -6.754206     -0.854586      5.323178
  H      -8.188157      2.727075      1.566514
  H     -11.279122     -0.643227      1.228603
  H     -11.701033     -2.772828      2.469398
  H     -10.289857     -3.379572      4.427423
  H      -8.429851     -1.930761      5.129239
  N      -5.084450      2.630180      3.927366
  H      -5.938904      2.465603      3.328530
88
Coordinates from ORCA-job orca E -6085.732294600594
  N      -2.423589      1.659663      4.557942
  Mo     -4.016384      2.578547      5.256205
  N      -5.192137      1.490012      6.406472
  C      -4.846785      1.244932      7.805648
  C      -3.335517      1.164600      7.948047
  N      -2.714523      2.277273      7.194662
  C      -1.344427      1.956786      6.724016
  C      -1.429438      1.100097      5.474981
  C      -2.759477      3.567712      7.926979
  C      -2.787506      4.703721      6.913325
  N      -3.829584      4.420746      5.919147
  H      -0.442922      1.076641      4.981522
  H      -1.678203      0.050743      5.727546
  H      -0.852078      2.906864      6.476003
  H      -0.759327      1.466742      7.520885
  H      -3.006859      5.650140      7.434377
  H      -1.799851      4.828359      6.433830
  H      -3.692282      3.594028      8.506793
  H      -1.910848      3.650356      8.627278
  H      -5.289049      0.292218      8.143086
  H      -5.268203      2.036175      8.455346
  H      -2.984154      0.224798      7.499800
  H      -3.022753      1.181078      9.005882
  C      -2.301627      1.162019      3.182648
  C      -3.009672     -0.187617      2.935198
  C      -4.161694     -0.107272      1.953441
  N      -4.216453      0.948361      1.157642
  C      -5.242575      1.030607      0.269250
  N      -6.219582      0.163375      0.099314
  C      -6.186822     -0.942757      0.902627
  C      -7.213440     -1.911122      0.775704
  C      -7.210633     -3.031949      1.578926
  C      -6.184968     -3.230532      2.533014
  C      -5.172167     -2.303610      2.677719
  C      -5.150456     -1.137980      1.871365
  C      -4.585241      5.584857      5.458084
  C      -3.889340      6.400827      4.348298
  C      -3.929616      5.678428      3.028428
  N      -5.117770      5.648291      2.433813
  C      -5.210898      4.990499      1.250242
  N      -4.242916      4.387876      0.586978
  C      -3.011928      4.403916      1.177288
  C      -1.923953      3.779608      0.517863
  C      -0.676965      3.762012      1.105104
  C      -0.467686      4.355871      2.373345
  C      -1.505641      4.979426      3.033251
  C      -2.797895      5.031518      2.448675
  C      -6.579646      1.150790      6.037884
  C      -6.644012      0.099405      4.903660
  C      -7.683007      0.376022      3.847654
  N      -7.490490      1.466591      3.106048
  C      -8.360547      1.728284      2.095978
  N      -9.394372      0.999124      1.739660
  C      -9.620915     -0.129187      2.474487
  C     -10.700844     -0.971191      2.114732
  C     -10.950570     -2.119516      2.835352
  C     -10.144850     -2.463108      3.947523
  C      -9.083539     -1.664699      4.317793
  C      -8.787010     -0.485498      3.586731
  H      -2.725099      1.901305      2.494207
  H      -1.229253      1.078065      2.946330
  H      -3.366310     -0.598070      3.892579
  H      -2.296226     -0.933592      2.545172
  H      -5.249499      1.931999     -0.351376
  H      -7.995834     -1.733561      0.036713
  H      -8.009802     -3.769377      1.487641
  H      -6.197261     -4.125705      3.157137
  H      -4.385192     -2.471917      3.414239
  H      -5.561785      5.258118      5.078048
  H      -4.764752      6.243588      6.324538
  H      -4.459486      7.333648      4.226743
  H      -2.868568      6.670204      4.648572
  H      -6.207783      4.972532      0.797275
  H      -2.110600      3.314393     -0.450560
  H       0.158905      3.281660      0.593300
  H       0.525601      4.324592      2.824482
  H      -1.333098      5.439269      4.006969
  H      -7.100253      0.763506      6.926990
  H      -7.108636      2.061964      5.724835
  H      -5.675173      0.118894      4.387796
  H      -6.755230     -0.908121      5.318706
  H      -8.157754      2.635809      1.519602
  H     -11.312664     -0.681838      1.259366
  H     -11.776959     -2.772595      2.549941
  H     -10.365427     -3.370445      4.511895
  H      -8.469671     -1.947306      5.172931
  N      -5.104697      2.631715      3.928298
  H      -5.975314      2.446081      3.350409
88
Coordinates from ORCA-job orca E -6085.732570840194
  N      -2.428114      1.649668      4.580702
  Mo     -4.017406      2.581353      5.265060
  N      -5.201486      1.498502      6.413673
  C      -4.862418      1.250778      7.813671
  C      -3.351991      1.169867      7.963822
  N      -2.726425      2.281034      7.212306
  C      -1.356233      1.958251      6.746618
  C      -1.437552      1.094766      5.503113
  C      -2.768835      3.571584      7.943328
  C      -2.797948      4.707692      6.929737
  N      -3.832062      4.421755      5.930685
  H      -0.449001      1.072691      5.013412
  H      -1.685397      0.046042      5.758413
  H      -0.863794      2.906330      6.491098
  H      -0.771790      1.474424      7.547732
  H      -3.023112      5.653397      7.449598
  H      -1.808827      4.834961      6.453953
  H      -3.697800      3.597881      8.528829
  H      -1.916468      3.656042      8.638888
  H      -5.307729      0.298836      8.149364
  H      -5.284379      2.042092      8.463151
  H      -2.998960      0.228890      7.519424
  H      -3.045064      1.186358      9.023448
  C      -2.289546      1.162520      3.204035
  C      -2.995952     -0.185364      2.941474
  C      -4.140166     -0.105526      1.950535
  N      -4.197651      0.953212      1.158689
  C      -5.219556      1.031764      0.265649
  N      -6.189955      0.158532      0.086482
  C      -6.153599     -0.950640      0.884949
  C      -7.171380     -1.927037      0.748254
  C      -7.161779     -3.052672      1.544840
  C      -6.138712     -3.247970      2.502296
  C      -5.135191     -2.313050      2.657132
  C      -5.120301     -1.142510      1.857695
  C      -4.576838      5.586984      5.454461
  C      -3.862823      6.393922      4.348814
  C      -3.919114      5.686254      3.021831
  N      -5.110252      5.681771      2.432464
  C      -5.220557      5.037029      1.243842
  N      -4.267700      4.418299      0.572961
  C      -3.033619      4.408632      1.156857
  C      -1.962097      3.764495      0.489705
  C      -0.711488      3.723605      1.068026
  C      -0.482404      4.313889      2.334471
  C      -1.504501      4.954386      3.002927
  C      -2.800692      5.027786      2.429439
  C      -6.583967      1.150934      6.034134
  C      -6.641096      0.102781      4.894136
  C      -7.690589      0.379462      3.847283
  N      -7.515929      1.481964      3.118651
  C      -8.401964      1.753101      2.125024
  N      -9.439058      1.025153      1.775772
  C      -9.649093     -0.114158      2.497992
  C     -10.736915     -0.950565      2.149384
  C     -10.972964     -2.108250      2.859555
  C     -10.142100     -2.469400      3.947467
  C      -9.072565     -1.676513      4.306572
  C      -8.793168     -0.484968      3.588882
  H      -2.705613      1.907088      2.516695
  H      -1.214814      1.079428      2.977461
  H      -3.362343     -0.599911      3.893355
  H      -2.276923     -0.927817      2.555492
  H      -5.227855      1.933361     -0.354893
  H      -7.951220     -1.752959      0.005761
  H      -7.951126     -3.798938      1.443081
  H      -6.144932     -4.147551      3.120014
  H      -4.349156     -2.478810      3.395264
  H      -5.551939      5.264973      5.067245
  H      -4.759595      6.253871      6.314274
  H      -4.410042      7.341539      4.236173
  H      -2.836178      6.633889      4.653157
  H      -6.219046      5.041961      0.794419
  H      -2.163875      3.304492     -0.478172
  H       0.111914      3.229324      0.549481
  H       0.513719      4.266489      2.777758
  H      -1.316038      5.410044      3.975592
  H      -7.109153      0.760520      6.919075
  H      -7.115734      2.059336      5.717472
  H      -5.674017      0.136276      4.375620
  H      -6.741736     -0.908557      5.302656
  H      -8.212496      2.669252      1.558120
  H     -11.367353     -0.648217      1.312307
  H     -11.808909     -2.754073      2.585232
  H     -10.351105     -3.384552      4.503526
  H      -8.440560     -1.970933      5.144341
  N      -5.096998      2.642155      3.923889
  H      -5.962261      2.445990      3.341176
88
Coordinates from ORCA-job orca E -6085.732715560213
  N      -2.449040      1.664779      4.579052
  Mo     -4.039765      2.586072      5.271656
  N      -5.205905      1.488567      6.426438
  C      -4.852574      1.226661      7.819923
  C      -3.340719      1.166271      7.959475
  N      -2.737894      2.293345      7.213558
  C      -1.365763      1.996005      6.736742
  C      -1.440907      1.129623      5.494549
  C      -2.799725      3.577286      7.954264
  C      -2.849061      4.721699      6.951088
  N      -3.870530      4.427040      5.941848
  H      -0.455634      1.127029      4.997785
  H      -1.667257      0.076441      5.750942
  H      -0.894399      2.952827      6.473799
  H      -0.764778      1.526190      7.533973
  H      -3.098473      5.657052      7.478904
  H      -1.859892      4.876990      6.482841
  H      -3.725748      3.582056      8.544966
  H      -1.946022      3.670960      8.646992
  H      -5.282157      0.264016      8.145645
  H      -5.281268      2.002606      8.483374
  H      -2.975039      0.234299      7.506293
  H      -3.027861      1.178835      9.017451
  C      -2.316899      1.174692      3.202326
  C      -3.012892     -0.179396      2.943227
  C      -4.158609     -0.100159      1.953655
  N      -4.211991      0.959293      1.162545
  C      -5.229892      1.040350      0.265399
  N      -6.199932      0.167959      0.080091
  C      -6.166779     -0.943228      0.875658
  C      -7.185786     -1.917440      0.733062
  C      -7.181586     -3.044429      1.527236
  C      -6.161163     -3.245159      2.486708
  C      -5.155792     -2.312684      2.647048
  C      -5.137978     -1.138104      1.853163
  C      -4.587958      5.594792      5.429912
  C      -3.829277      6.380933      4.340575
  C      -3.882622      5.677186      3.011298
  N      -5.069868      5.686756      2.414185
  C      -5.178242      5.050642      1.220621
  N      -4.226510      4.427839      0.552072
  C      -2.996683      4.403541      1.143867
  C      -1.926648      3.754385      0.478893
  C      -0.679407      3.700857      1.063116
  C      -0.452156      4.282903      2.333884
  C      -1.472714      4.927319      3.000846
  C      -2.765935      5.013197      2.421624
  C      -6.586176      1.130998      6.053513
  C      -6.632237      0.097866      4.899970
  C      -7.686138      0.377494      3.859248
  N      -7.523999      1.489794      3.142587
  C      -8.420234      1.767092      2.159370
  N      -9.455855      1.036183      1.810699
  C      -9.652299     -0.113036      2.521446
  C     -10.736667     -0.954116      2.172637
  C     -10.955900     -2.123111      2.870081
  C     -10.111322     -2.491690      3.944950
  C      -9.045271     -1.694523      4.303898
  C      -8.783515     -0.491573      3.598925
  H      -2.745820      1.912766      2.516013
  H      -1.243227      1.103458      2.968147
  H      -3.374449     -0.598048      3.895049
  H      -2.289249     -0.915904      2.554451
  H      -5.231431      1.939739     -0.358137
  H      -7.963254     -1.739731     -0.010945
  H      -7.973081     -3.788034      1.421687
  H      -6.170853     -4.146727      3.101379
  H      -4.371587     -2.482645      3.386070
  H      -5.553868      5.278784      5.016583
  H      -4.789824      6.273370      6.276285
  H      -4.344888      7.345451      4.220601
  H      -2.802224      6.589137      4.665469
  H      -6.173057      5.069725      0.763193
  H      -2.127155      3.301623     -0.492625
  H       0.142952      3.203659      0.545779
  H       0.541705      4.227231      2.781204
  H      -1.284290      5.377346      3.976055
  H      -7.102293      0.724118      6.936325
  H      -7.130050      2.036655      5.750129
  H      -5.666522      0.150349      4.380813
  H      -6.720290     -0.920464      5.293731
  H      -8.240964      2.690637      1.601056
  H     -11.377076     -0.647155      1.344916
  H     -11.788683     -2.772807      2.595613
  H     -10.305953     -3.416794      4.489496
  H      -8.400371     -1.995389      5.129431
  N      -5.131618      2.634295      3.942927
  H      -6.008698      2.403998      3.387677
88
Coordinates from ORCA-job orca E -6085.732841492343
  N      -2.466601      1.678352      4.563011
  Mo     -4.056667      2.595473      5.263226
  N      -5.216642      1.491594      6.419580
  C      -4.858562      1.225644      7.810682
  C      -3.346452      1.166304      7.944409
  N      -2.747728      2.297023      7.201188
  C      -1.377204      2.002276      6.718606
  C      -1.455766      1.139927      5.473888
  C      -2.808622      3.577719      7.946848
  C      -2.862201      4.726220      6.949566
  N      -3.882461      4.434039      5.939107
  H      -0.471747      1.138893      4.974722
  H      -1.682269      0.086033      5.726522
  H      -0.907385      2.959892      6.455772
  H      -0.772885      1.531055      7.512380
  H      -3.116343      5.657977      7.481597
  H      -1.873311      4.888425      6.482587
  H      -3.731584      3.577672      8.542322
  H      -1.951990      3.670190      8.636016
  H      -5.286890      0.261987      8.134842
  H      -5.285357      1.999567      8.477768
  H      -2.980873      0.237041      7.485766
  H      -3.029664      1.174665      9.001231
  C      -2.335280      1.197883      3.183289
  C      -3.021798     -0.159927      2.921404
  C      -4.174362     -0.085086      1.940498
  N      -4.245416      0.980380      1.159279
  C      -5.269476      1.055598      0.268740
  N      -6.231413      0.174124      0.084273
  C      -6.180465     -0.942803      0.870869
  C      -7.188422     -1.928374      0.727437
  C      -7.162943     -3.063074      1.510167
  C      -6.133169     -3.259371      2.460271
  C      -5.139160     -2.315224      2.622190
  C      -5.141890     -1.133837      1.838345
  C      -4.588376      5.606710      5.422105
  C      -3.810198      6.388730      4.343566
  C      -3.850771      5.688621      3.012147
  N      -5.029728      5.707327      2.399100
  C      -5.124531      5.078384      1.200807
  N      -4.167232      4.453022      0.542970
  C      -2.946031      4.418465      1.151571
  C      -1.871312      3.764270      0.499440
  C      -0.632694      3.700738      1.100686
  C      -0.419041      4.278289      2.375740
  C      -1.444469      4.927209      3.030709
  C      -2.729310      5.022230      2.434437
  C      -6.594755      1.123577      6.048603
  C      -6.637449      0.077088      4.906811
  C      -7.690227      0.346979      3.862281
  N      -7.521550      1.449245      3.132095
  C      -8.419353      1.722395      2.149227
  N      -9.464684      0.998662      1.816225
  C      -9.667711     -0.140658      2.540788
  C     -10.764886     -0.972240      2.210470
  C     -10.991802     -2.130968      2.922156
  C     -10.140733     -2.499514      3.991808
  C      -9.062877     -1.710764      4.333813
  C      -8.794712     -0.517103      3.615555
  H      -2.771955      1.936349      2.501803
  H      -1.262068      1.135002      2.945463
  H      -3.374043     -0.586777      3.873006
  H      -2.294818     -0.888573      2.524269
  H      -5.285379      1.959748     -0.347546
  H      -7.973494     -1.753976     -0.009191
  H      -7.944408     -3.816780      1.402683
  H      -6.126364     -4.166875      3.065963
  H      -4.346700     -2.482245      3.352792
  H      -5.551487      5.296298      4.998346
  H      -4.796234      6.285582      6.266738
  H      -4.314483      7.358739      4.219707
  H      -2.785820      6.586469      4.682572
  H      -6.112059      5.107075      0.728777
  H      -2.061508      3.315810     -0.476080
  H       0.193290      3.199239      0.593608
  H       0.568359      4.215960      2.836022
  H      -1.265155      5.374263      4.008881
  H      -7.110306      0.724815      6.935528
  H      -7.142185      2.023573      5.735586
  H      -5.670960      0.123644      4.388382
  H      -6.726404     -0.936472      5.312230
  H      -8.233738      2.636471      1.578088
  H     -11.409438     -0.665988      1.385857
  H     -11.836430     -2.771697      2.663827
  H     -10.340810     -3.417038      4.546869
  H      -8.413835     -2.010936      5.156120
  N      -5.154120      2.648927      3.937974
  H      -6.033470      2.409161      3.388493
88
Coordinates from ORCA-job orca E -6085.732916389519
  N      -2.482154      1.681163      4.556487
  Mo     -4.070157      2.601147      5.259624
  N      -5.227218      1.500684      6.423011
  C      -4.866261      1.236763      7.813553
  C      -3.354295      1.173471      7.942051
  N      -2.755195      2.301830      7.195229
  C      -1.387140      2.000434      6.709338
  C      -1.472590      1.137024      5.465477
  C      -2.810397      3.583829      7.938839
  C      -2.863632      4.731597      6.941331
  N      -3.883962      4.440101      5.931065
  H      -0.489503      1.129502      4.964578
  H      -1.705719      0.084761      5.718582
  H      -0.913256      2.955209      6.443135
  H      -0.782921      1.527573      7.502209
  H      -3.119228      5.663420      7.472721
  H      -1.874379      4.894744      6.475319
  H      -3.730711      3.585521      8.538390
  H      -1.950878      3.675510      8.624637
  H      -5.297656      0.275946      8.141556
  H      -5.288073      2.014445      8.479489
  H      -2.992862      0.243272      7.482335
  H      -3.033232      1.181844      8.997627
  C      -2.350987      1.208224      3.174085
  C      -3.042928     -0.145283      2.904506
  C      -4.195637     -0.062271      1.923938
  N      -4.266545      1.007495      1.148781
  C      -5.289230      1.086270      0.256590
  N      -6.251586      0.206415      0.067998
  C      -6.204042     -0.912397      0.852238
  C      -7.215818     -1.893925      0.708493
  C      -7.194366     -3.029192      1.490618
  C      -6.164824     -3.230323      2.439868
  C      -5.166910     -2.290265      2.601728
  C      -5.165378     -1.108658      1.818395
  C      -4.583516      5.615505      5.410121
  C      -3.795604      6.395137      4.336064
  C      -3.822253      5.691855      3.006061
  N      -4.995638      5.705322      2.382380
  C      -5.076953      5.073969      1.184303
  N      -4.111912      4.449071      0.537643
  C      -2.896546      4.418616      1.157827
  C      -1.814544      3.764534      0.517832
  C      -0.581419      3.705900      1.130815
  C      -0.380616      4.289804      2.405003
  C      -1.413451      4.938969      3.048192
  C      -2.693250      5.027771      2.440298
  C      -6.602902      1.121425      6.053587
  C      -6.640080      0.059548      4.926207
  C      -7.693190      0.315313      3.878670
  N      -7.529317      1.414808      3.143544
  C      -8.429075      1.679305      2.160007
  N      -9.473374      0.951456      1.833329
  C      -9.669987     -0.186530      2.561813
  C     -10.765188     -1.022817      2.237127
  C     -10.984424     -2.181522      2.951186
  C     -10.127081     -2.545611      4.017294
  C      -9.051849     -1.751382      4.354975
  C      -8.792355     -0.556585      3.635204
  H      -2.784701      1.951512      2.495959
  H      -1.277726      1.142140      2.937244
  H      -3.396522     -0.576290      3.853908
  H      -2.319445     -0.875266      2.503452
  H      -5.302359      1.992245     -0.357192
  H      -8.001027     -1.715435     -0.027064
  H      -7.979377     -3.779319      1.383801
  H      -6.161742     -4.138012      3.045335
  H      -4.374734     -2.460642      3.331956
  H      -5.544556      5.306278      4.980728
  H      -4.796646      6.295011      6.253011
  H      -4.297595      7.365423      4.205336
  H      -2.774380      6.594200      4.683740
  H      -6.059737      5.099617      0.702503
  H      -1.995107      3.312052     -0.457715
  H       0.250239      3.203657      0.633743
  H       0.602919      4.232490      2.874211
  H      -1.242073      5.391882      4.025038
  H      -7.119385      0.733253      6.944733
  H      -7.153220      2.015092      5.728096
  H      -5.673518      0.103151      4.407735
  H      -6.726077     -0.948703      5.345190
  H      -8.246875      2.590445      1.583449
  H     -11.413853     -0.720781      1.414152
  H     -11.827547     -2.826080      2.697330
  H     -10.320175     -3.464296      4.572958
  H      -8.397320     -2.048749      5.173850
  N      -5.170645      2.654667      3.935009
  H      -6.046078      2.399433      3.384476
88
Coordinates from ORCA-job orca E -6085.732971456237
  N      -2.493505      1.683661      4.559251
  Mo     -4.081119      2.605796      5.262894
  N      -5.236394      1.507813      6.430261
  C      -4.873948      1.242776      7.820399
  C      -3.361943      1.177490      7.946036
  N      -2.763510      2.305304      7.197351
  C      -1.396070      2.002142      6.710502
  C      -1.484212      1.137842      5.467284
  C      -2.817919      3.587702      7.939772
  C      -2.866977      4.735841      6.943021
  N      -3.883415      4.446017      5.928024
  H      -0.501757      1.125954      4.965366
  H      -1.721095      0.086752      5.721930
  H      -0.921079      2.956051      6.443032
  H      -0.791995      1.528645      7.503098
  H      -3.126605      5.666440      7.474785
  H      -1.875610      4.901523      6.482629
  H      -3.739392      3.590258      8.537547
  H      -1.959859      3.678236      8.627677
  H      -5.307275      0.283192      8.149095
  H      -5.293210      2.021798      8.486366
  H      -3.002854      0.247289      7.484742
  H      -3.037977      1.185599      9.000741
  C      -2.364165      1.213721      3.175919
  C      -3.061207     -0.136381      2.902534
  C      -4.213886     -0.046353      1.922047
  N      -4.285487      1.029212      1.155151
  C      -5.304588      1.111082      0.258822
  N      -6.262611      0.229389      0.059317
  C      -6.216003     -0.894318      0.836806
  C      -7.223903     -1.877899      0.681495
  C      -7.202934     -3.018111      1.456555
  C      -6.178252     -3.221694      2.410326
  C      -5.183591     -2.279984      2.582698
  C      -5.181212     -1.094062      1.806193
  C      -4.572379      5.625119      5.400153
  C      -3.773103      6.399523      4.330519
  C      -3.797375      5.696558      3.000068
  N      -4.968813      5.714402      2.372856
  C      -5.047512      5.088065      1.171888
  N      -4.081542      4.464705      0.525609
  C      -2.868592      4.427858      1.150066
  C      -1.786440      3.773474      0.510752
  C      -0.556078      3.707303      1.128410
  C      -0.358333      4.284594      2.405981
  C      -1.391262      4.934727      3.048258
  C      -2.668425      5.030369      2.436249
  C      -6.610709      1.124148      6.060185
  C      -6.642933      0.050777      4.943337
  C      -7.693559      0.295583      3.890318
  N      -7.532321      1.391707      3.149192
  C      -8.432453      1.648345      2.163805
  N      -9.475992      0.917380      1.842462
  C      -9.669116     -0.217906      2.576121
  C     -10.763672     -1.057094      2.257097
  C     -10.978895     -2.213723      2.975641
  C     -10.117754     -2.572995      4.040267
  C      -9.043861     -1.775141      4.373446
  C      -8.789135     -0.581538      3.649924
  H      -2.796315      1.959619      2.499867
  H      -1.291202      1.144800      2.938436
  H      -3.415093     -0.570174      3.850574
  H      -2.341294     -0.868009      2.497975
  H      -5.316586      2.021037     -0.349150
  H      -8.005695     -1.697089     -0.057112
  H      -7.985139     -3.769884      1.340990
  H      -6.176124     -4.132798      3.010611
  H      -4.394369     -2.452834      3.315558
  H      -5.531169      5.319132      4.963407
  H      -4.790187      6.305832      6.240874
  H      -4.267827      7.373043      4.196502
  H      -2.752517      6.594078      4.682783
  H      -6.028681      5.118098      0.687160
  H      -1.965262      3.326356     -0.467580
  H       0.275828      3.204293      0.632512
  H       0.623198      4.221824      2.878665
  H      -1.220468      5.383334      4.027137
  H      -7.130830      0.745524      6.953348
  H      -7.160066      2.014471      5.724545
  H      -5.674566      0.089659      4.427520
  H      -6.729915     -0.952725      5.373330
  H      -8.251675      2.556121      1.581516
  H     -11.414845     -0.759210      1.434606
  H     -11.821726     -2.860526      2.726716
  H     -10.307254     -3.490738      4.598701
  H      -8.386523     -2.068786      5.191390
  N      -5.184430      2.653034      3.940795
  H      -6.056910      2.376270      3.394326
88
Coordinates from ORCA-job orca E -6085.732997163369
  N      -2.508793      1.691060      4.559353
  Mo     -4.092348      2.617382      5.267626
  N      -5.244765      1.521924      6.439610
  C      -4.877931      1.253846      7.828271
  C      -3.365459      1.185282      7.948092
  N      -2.768476      2.312370      7.197393
  C      -1.402820      2.009347      6.705831
  C      -1.495513      1.145648      5.462552
  C      -2.819760      3.594196      7.940721
  C      -2.865204      4.743522      6.945192
  N      -3.880554      4.457902      5.927401
  H      -0.515354      1.132943      4.956368
  H      -1.731606      0.094655      5.718985
  H      -0.929081      2.963637      6.437732
  H      -0.796214      1.534942      7.495973
  H      -3.123959      5.673547      7.478479
  H      -1.872636      4.908525      6.487546
  H      -3.741728      3.599089      8.537748
  H      -1.962039      3.681624      8.629539
  H      -5.311912      0.294673      8.157130
  H      -5.293524      2.032813      8.496452
  H      -3.010352      0.254763      7.484372
  H      -3.037048      1.192444      9.001397
  C      -2.384577      1.223349      3.174875
  C      -3.085473     -0.124324      2.900074
  C      -4.234179     -0.030392      1.915451
  N      -4.299284      1.045778      1.148981
  C      -5.311185      1.128754      0.244515
  N      -6.266743      0.246836      0.035581
  C      -6.227336     -0.877232      0.813186
  C      -7.234653     -1.859771      0.649286
  C      -7.222490     -2.999088      1.426029
  C      -6.206903     -3.202857      2.389289
  C      -5.212008     -2.262656      2.569033
  C      -5.201555     -1.077314      1.791892
  C      -4.558883      5.640730      5.394167
  C      -3.748835      6.407845      4.327751
  C      -3.774852      5.705033      2.996927
  N      -4.942902      5.737569      2.363993
  C      -5.022753      5.115981      1.160565
  N      -4.060637      4.483873      0.517140
  C      -2.851775      4.429732      1.148492
  C      -1.775135      3.761673      0.514118
  C      -0.549968      3.675652      1.139620
  C      -0.352356      4.246430      2.420050
  C      -1.379809      4.910142      3.057349
  C      -2.651340      5.025862      2.437647
  C      -6.616933      1.130844      6.070644
  C      -6.642452      0.046894      4.963532
  C      -7.690943      0.280150      3.906163
  N      -7.538286      1.377697      3.165121
  C      -8.439367      1.626938      2.178767
  N      -9.475944      0.886779      1.855976
  C      -9.659406     -0.250967      2.588339
  C     -10.744859     -1.100729      2.266233
  C     -10.949050     -2.260850      2.982398
  C     -10.086174     -2.612724      4.048064
  C      -9.021399     -1.804283      4.384574
  C      -8.777554     -0.607086      3.663219
  H      -2.816760      1.971477      2.501259
  H      -1.312395      1.152098      2.934571
  H      -3.442761     -0.556864      3.847336
  H      -2.367886     -0.859118      2.496957
  H      -5.317919      2.039447     -0.362394
  H      -8.009562     -1.678505     -0.096367
  H      -8.005188     -3.749442      1.304587
  H      -6.212141     -4.112809      2.991279
  H      -4.430007     -2.435667      3.309534
  H      -5.516596      5.340207      4.951097
  H      -4.777341      6.323104      6.233270
  H      -4.234310      7.385570      4.190733
  H      -2.727763      6.594945      4.682992
  H      -6.001111      5.158797      0.671146
  H      -1.954511      3.319867     -0.466475
  H       0.277856      3.162041      0.647797
  H       0.624823      4.167412      2.899253
  H      -1.208877      5.352580      4.039065
  H      -7.138584      0.759176      6.965824
  H      -7.167603      2.016500      5.725423
  H      -5.672225      0.083866      4.450803
  H      -6.728637     -0.952741      5.402582
  H      -8.265759      2.536535      1.597145
  H     -11.397422     -0.808475      1.442854
  H     -11.783951     -2.916698      2.730531
  H     -10.266908     -3.533443      4.604476
  H      -8.362519     -2.092393      5.203278
  N      -5.200150      2.661348      3.949226
  H      -6.072175      2.369500      3.407685
88
Coordinates from ORCA-job orca E -6085.733011797543
  N      -2.506988      1.685980      4.563412
  Mo     -4.090163      2.615352      5.269348
  N      -5.242638      1.519992      6.440445
  C      -4.875542      1.250072      7.829029
  C      -3.362618      1.182652      7.949070
  N      -2.766944      2.310092      7.198050
  C      -1.400246      2.010446      6.707659
  C      -1.491117      1.145580      5.465555
  C      -2.820881      3.591707      7.941657
  C      -2.864339      4.742102      6.947063
  N      -3.877496      4.456344      5.927301
  H      -0.511587      1.134690      4.958155
  H      -1.723342      0.094316      5.725007
  H      -0.928955      2.966105      6.440485
  H      -0.793101      1.537037      7.497966
  H      -3.123946      5.671075      7.481727
  H      -1.871225      4.907988      6.491103
  H      -3.745783      3.596969      8.534123
  H      -1.966329      3.678651      8.634392
  H      -5.308113      0.289740      8.156371
  H      -5.292301      2.027392      8.498219
  H      -3.007441      0.252098      7.485397
  H      -3.034091      1.190640      9.002260
  C      -2.384069      1.215780      3.179893
  C      -3.086119     -0.131471      2.907328
  C      -4.231467     -0.037782      1.919226
  N      -4.292966      1.037657      1.151318
  C      -5.302526      1.121298      0.244306
  N      -6.257543      0.239412      0.032533
  C      -6.221034     -0.884430      0.810870
  C      -7.226984     -1.867517      0.642762
  C      -7.217465     -3.006850      1.419712
  C      -6.206375     -3.209508      2.387794
  C      -5.212809     -2.268710      2.571697
  C      -5.199319     -1.083882      1.793931
  C      -4.558373      5.637809      5.395289
  C      -3.753192      6.407487      4.327387
  C      -3.780097      5.703302      2.997084
  N      -4.950483      5.729453      2.368222
  C      -5.031827      5.106415      1.165630
  N      -4.068502      4.479958      0.518358
  C      -2.857028      4.432514      1.145555
  C      -1.778362      3.772208      0.506545
  C      -0.550146      3.694060      1.127227
  C      -0.351738      4.264350      2.407726
  C      -1.381310      4.920373      3.049518
  C      -2.655466      5.029063      2.434361
  C      -6.615480      1.131844      6.071992
  C      -6.644106      0.044855      4.967444
  C      -7.689611      0.280949      3.908158
  N      -7.532753      1.378436      3.167865
  C      -8.430844      1.631072      2.179911
  N      -9.468670      0.893736      1.854368
  C      -9.657481     -0.243329      2.586402
  C     -10.746261     -1.088440      2.263207
  C     -10.957520     -2.246487      2.980657
  C     -10.098165     -2.601114      4.048269
  C      -9.029956     -1.797567      4.385450
  C      -8.778972     -0.602359      3.663152
  H      -2.816137      1.963345      2.505636
  H      -1.312243      1.143277      2.938453
  H      -3.446219     -0.560394      3.855113
  H      -2.369173     -0.868803      2.507669
  H      -5.307128      2.031846     -0.362865
  H      -7.998485     -1.687051     -0.106562
  H      -7.998456     -3.758199      1.293965
  H      -6.213956     -4.119109      2.990251
  H      -4.434406     -2.440924      3.316129
  H      -5.515416      5.335516      4.951920
  H      -4.777164      6.318771      6.235382
  H      -4.244320      7.382299      4.189791
  H      -2.732031      6.600678      4.679278
  H      -6.012657      5.142743      0.680540
  H      -1.958461      3.330550     -0.473979
  H       0.279428      3.187153      0.631479
  H       0.627492      4.190585      2.883544
  H      -1.210749      5.362069      4.031664
  H      -7.139180      0.764111      6.967567
  H      -7.162846      2.018202      5.723668
  H      -5.672301      0.075264      4.456969
  H      -6.737151     -0.952971      5.409137
  H      -8.253753      2.541110      1.599862
  H     -11.396355     -0.793566      1.438851
  H     -11.795527     -2.898307      2.728658
  H     -10.284879     -3.519637      4.606290
  H      -8.375100     -2.087044      5.206896
  N      -5.197361      2.656146      3.949711
  H      -6.068717      2.361456      3.408314
88
Coordinates from ORCA-job orca E -6085.733020725598
  N      -2.506900      1.687502      4.560428
  Mo     -4.088154      2.618055      5.267850
  N      -5.241704      1.523043      6.437482
  C      -4.873774      1.250131      7.825313
  C      -3.360664      1.181951      7.944860
  N      -2.764567      2.309833      7.195169
  C      -1.397953      2.011140      6.704032
  C      -1.488960      1.147956      5.460622
  C      -2.817969      3.590906      7.940253
  C      -2.859782      4.742047      6.945909
  N      -3.873725      4.458389      5.926564
  H      -0.510065      1.139904      4.951885
  H      -1.718273      0.095784      5.719201
  H      -0.927149      2.967466      6.438541
  H      -0.790417      1.536815      7.493502
  H      -3.116456      5.671632      7.480876
  H      -1.866693      4.905409      6.488832
  H      -3.743623      3.597238      8.531543
  H      -1.964018      3.676203      8.633870
  H      -5.305978      0.288941      8.150734
  H      -5.290281      2.025798      8.496489
  H      -3.006075      0.251550      7.480353
  H      -3.032196      1.188669      8.998072
  C      -2.386120      1.217288      3.176605
  C      -3.087239     -0.130751      2.905453
  C      -4.233087     -0.039043      1.917874
  N      -4.296382      1.035904      1.149327
  C      -5.308113      1.118958      0.244741
  N      -6.263162      0.236393      0.035168
  C      -6.223716     -0.887651      0.813008
  C      -7.228532     -1.872137      0.646112
  C      -7.215891     -3.011997      1.422194
  C      -6.202746     -3.213777      2.388328
  C      -5.210436     -2.271494      2.571313
  C      -5.200031     -1.086128      1.794263
  C      -4.557286      5.639410      5.397638
  C      -3.755117      6.411189      4.329210
  C      -3.781152      5.706101      2.999436
  N      -4.950450      5.733388      2.368698
  C      -5.031307      5.107655      1.167529
  N      -4.068301      4.477606      0.523099
  C      -2.857762      4.429609      1.152138
  C      -1.779173      3.766074      0.516353
  C      -0.551915      3.687549      1.138925
  C      -0.354381      4.260390      2.418464
  C      -1.383858      4.919522      3.057092
  C      -2.656902      5.028954      2.439660
  C      -6.615093      1.137235      6.069270
  C      -6.646257      0.049638      4.965159
  C      -7.693067      0.285549      3.907078
  N      -7.537522      1.382431      3.165620
  C      -8.435001      1.632545      2.176595
  N      -9.470561      0.892405      1.849928
  C      -9.658334     -0.243849      2.583338
  C     -10.744562     -1.091951      2.259244
  C     -10.955088     -2.249066      2.978381
  C     -10.097519     -2.599786      4.048730
  C      -9.031386     -1.793677      4.386311
  C      -8.781020     -0.599494      3.662122
  H      -2.819701      1.964760      2.503240
  H      -1.314709      1.145850      2.933062
  H      -3.447021     -0.558313      3.853944
  H      -2.369794     -0.868156      2.506856
  H      -5.315415      2.029765     -0.361928
  H      -8.001682     -1.692373     -0.101676
  H      -7.995951     -3.764430      1.297140
  H      -6.207834     -4.123798      2.990176
  H      -4.430651     -2.442994      3.314435
  H      -5.514953      5.337248      4.955571
  H      -4.774336      6.319228      6.239124
  H      -4.249461      7.384392      4.191481
  H      -2.734189      6.606898      4.680247
  H      -6.011293      5.144827      0.680831
  H      -1.958463      3.322261     -0.463337
  H       0.277559      3.178352      0.645384
  H       0.624036      4.186097      2.895856
  H      -1.215012      5.363096      4.038687
  H      -7.139047      0.770492      6.965093
  H      -7.160824      2.024149      5.720038
  H      -5.674969      0.078196      4.453596
  H      -6.740056     -0.947876      5.407428
  H      -8.259232      2.542592      1.596143
  H     -11.393464     -0.799831      1.432971
  H     -11.791026     -2.903199      2.725554
  H     -10.283714     -3.517413      4.608389
  H      -8.377808     -2.080316      5.209763
  N      -5.194778      2.659446      3.948177
  H      -6.065823      2.368416      3.405242
88
Coordinates from ORCA-job orca E -6085.733025564978
  N      -2.509035      1.689224      4.557123
  Mo     -4.089028      2.620035      5.266195
  N      -5.240864      1.523029      6.435508
  C      -4.870436      1.245668      7.821728
  C      -3.357025      1.180529      7.939534
  N      -2.763741      2.310740      7.191422
  C      -1.396901      2.015702      6.698762
  C      -1.487219      1.153162      5.454783
  C      -2.819375      3.590546      7.938771
  C      -2.862842      4.743501      6.946498
  N      -3.875462      4.459985      5.926279
  H      -0.509269      1.149935      4.944105
  H      -1.711363      0.099737      5.712834
  H      -0.928698      2.973384      6.433551
  H      -0.787326      1.542469      7.487324
  H      -3.121194      5.671674      7.483132
  H      -1.869934      4.909512      6.489698
  H      -3.745435      3.594571      8.529448
  H      -1.965896      3.675847      8.632933
  H      -5.299587      0.281915      8.143698
  H      -5.288320      2.017324      8.496633
  H      -3.000924      0.251510      7.473427
  H      -3.027836      1.186085      8.992546
  C      -2.389901      1.219210      3.172977
  C      -3.091184     -0.129028      2.903122
  C      -4.235526     -0.038817      1.913680
  N      -4.296586      1.033830      1.141711
  C      -5.308143      1.116053      0.236939
  N      -6.265167      0.234789      0.030207
  C      -6.227445     -0.887201      0.810986
  C      -7.233927     -1.870526      0.646975
  C      -7.222935     -3.008341      1.426038
  C      -6.210000     -3.209172      2.392608
  C      -5.216317     -2.267879      2.573111
  C      -5.204062     -1.084655      1.792800
  C      -4.559252      5.640675      5.396957
  C      -3.755493      6.413346      4.330279
  C      -3.778489      5.708664      3.000279
  N      -4.946011      5.736855      2.366365
  C      -5.024278      5.110357      1.165481
  N      -4.060166      4.478960      0.523897
  C      -2.851251      4.430741      1.155957
  C      -1.771328      3.766276      0.523378
  C      -0.545775      3.687246      1.149221
  C      -0.351196      4.260377      2.429152
  C      -1.381953      4.920390      3.064707
  C      -2.653349      5.030400      2.443756
  C      -6.613860      1.135589      6.068216
  C      -6.645478      0.045121      4.966642
  C      -7.691405      0.280346      3.907548
  N      -7.534454      1.375998      3.164575
  C      -8.431229      1.625686      2.174847
  N      -9.467295      0.885992      1.848545
  C      -9.656753     -0.248755      2.583710
  C     -10.744077     -1.095928      2.260688
  C     -10.956837     -2.251280      2.981952
  C     -10.100309     -2.601248      4.053424
  C      -9.033027     -1.796153      4.389859
  C      -8.780359     -0.603779      3.663419
  H      -2.824457      1.966657      2.500249
  H      -1.318876      1.148287      2.927637
  H      -3.453328     -0.553766      3.852010
  H      -2.373314     -0.867824      2.507948
  H      -5.314097      2.025013     -0.372502
  H      -8.007056     -1.691509     -0.101040
  H      -8.004181     -3.759871      1.302957
  H      -6.216363     -4.117631      2.996825
  H      -4.436796     -2.438550      3.316731
  H      -5.516132      5.338530      4.953295
  H      -4.777483      6.320384      6.238299
  H      -4.250419      7.386206      4.191982
  H      -2.735336      6.609002      4.683401
  H      -6.002808      5.148307      0.676002
  H      -1.948266      3.321967     -0.456546
  H       0.284669      3.177418      0.657936
  H       0.626009      4.185874      2.909021
  H      -1.216043      5.364566      4.046537
  H      -7.137643      0.770886      6.964967
  H      -7.159733      2.021202      5.716147
  H      -5.673787      0.070787      4.455787
  H      -6.741139     -0.951298      5.410996
  H      -8.254529      2.534814      1.593339
  H     -11.392107     -0.804330      1.433518
  H     -11.793769     -2.904542      2.730035
  H     -10.288158     -3.517461      4.614877
  H      -8.380255     -2.082332      5.214107
  N      -5.196861      2.660191      3.947178
  H      -6.068676      2.367521      3.406640
88
Coordinates from ORCA-job orca E -6085.733028464318
  N      -2.509819      1.689519      4.556710
  Mo     -4.088671      2.621956      5.265803
  N      -5.240766      1.525082      6.434924
  C      -4.869131      1.243574      7.819883
  C      -3.355595      1.179872      7.936831
  N      -2.763461      2.311601      7.190184
  C      -1.396321      2.017982      6.697393
  C      -1.485915      1.155516      5.453121
  C      -2.820632      3.590541      7.938957
  C      -2.863545      4.744726      6.948098
  N      -3.874467      4.461671      5.926300
  H      -0.508391      1.155072      4.941586
  H      -1.707293      0.101407      5.710653
  H      -0.928876      2.976072      6.432240
  H      -0.786281      1.545300      7.485908
  H      -3.123474      5.671952      7.485622
  H      -1.870192      4.912343      6.492778
  H      -3.747600      3.593199      8.528212
  H      -1.968166      3.675427      8.634403
  H      -5.296837      0.278142      8.138768
  H      -5.287789      2.012305      8.497660
  H      -2.998652      0.251873      7.469405
  H      -3.026125      1.184153      8.989770
  C      -2.392205      1.218755      3.172622
  C      -3.093549     -0.129751      2.904183
  C      -4.237048     -0.040030      1.913711
  N      -4.297892      1.032767      1.141915
  C      -5.309210      1.115136      0.236970
  N      -6.266387      0.234059      0.030023
  C      -6.228716     -0.888167      0.810378
  C      -7.235271     -1.871398      0.646082
  C      -7.224384     -3.009419      1.424790
  C      -6.211433     -3.210677      2.391268
  C      -5.217701     -2.269488      2.572097
  C      -5.205414     -1.085965      1.792223
  C      -4.558436      5.642139      5.396623
  C      -3.754412      6.415334      4.330249
  C      -3.777224      5.710598      3.000286
  N      -4.944177      5.740478      2.365315
  C      -5.022314      5.113934      1.164469
  N      -4.058574      4.481110      0.523738
  C      -2.850194      4.431557      1.156611
  C      -1.770522      3.765949      0.524783
  C      -0.545613      3.685317      1.151599
  C      -0.351277      4.257989      2.431802
  C      -1.381688      4.919223      3.066590
  C      -2.652538      5.030789      2.444646
  C      -6.613871      1.138194      6.068072
  C      -6.646317      0.045170      4.969069
  C      -7.691439      0.279780      3.909084
  N      -7.534122      1.375293      3.166039
  C      -8.430260      1.624620      2.175693
  N      -9.466054      0.884727      1.848877
  C      -9.655813     -0.249868      2.584190
  C     -10.742713     -1.097391      2.260562
  C     -10.955685     -2.252713      2.981764
  C     -10.099801     -2.602364      4.053860
  C      -9.032981     -1.796949      4.390926
  C      -8.780096     -0.604584      3.664521
  H      -2.827737      1.965735      2.500053
  H      -1.321493      1.148250      2.925878
  H      -3.457188     -0.552641      3.853341
  H      -2.375510     -0.869523      2.511249
  H      -5.315095      2.024073     -0.372487
  H      -8.008499     -1.692036     -0.101736
  H      -8.005909     -3.760653      1.301619
  H      -6.217822     -4.119341      2.995159
  H      -4.438137     -2.440467      3.315597
  H      -5.515028      5.339691      4.952608
  H      -4.777404      6.321943      6.237734
  H      -4.249708      7.388001      4.192185
  H      -2.734353      6.610918      4.683611
  H      -6.000432      5.152932      0.674241
  H      -1.947190      3.321853     -0.455279
  H       0.284541      3.174481      0.660878
  H       0.625526      4.182387      2.912301
  H      -1.216213      5.363506      4.048407
  H      -7.138416      0.776274      6.965509
  H      -7.158676      2.023355      5.713356
  H      -5.674359      0.068197      4.458595
  H      -6.743587     -0.950160      5.415488
  H      -8.253332      2.533617      1.594041
  H     -11.390128     -0.806096      1.432810
  H     -11.792227     -2.906243      2.729341
  H     -10.287675     -3.518628      4.615200
  H      -8.380492     -2.083162      5.215357
  N      -5.196087      2.661642      3.946286
  H      -6.067495      2.367376      3.406090
88
Coordinates from ORCA-job orca E -6085.733031196353
  N      -2.509232      1.690561      4.555619
  Mo     -4.087511      2.623717      5.264787
  N      -5.239575      1.526345      6.433470
  C      -4.866122      1.237988      7.816439
  C      -3.352390      1.177667      7.932207
  N      -2.762715      2.312426      7.188045
  C      -1.394853      2.021888      6.695346
  C      -1.482357      1.159858      5.450495
  C      -2.823035      3.589823      7.939086
  C      -2.865474      4.746049      6.950760
  N      -3.873453      4.463224      5.926098
  H      -0.505277      1.164087      4.938107
  H      -1.699442      0.104577      5.706672
  H      -0.928943      2.980864      6.430557
  H      -0.784144      1.550139      7.483881
  H      -3.128991      5.671346      7.489907
  H      -1.871344      4.917245      6.498492
  H      -3.751571      3.589530      8.525870
  H      -1.972352      3.674411      8.636785
  H      -5.290961      0.269524      8.129991
  H      -5.286716      2.001538      8.498930
  H      -2.993362      0.251726      7.462379
  H      -3.022430      1.179895      8.985026
  C      -2.393378      1.218371      3.171867
  C      -3.095937     -0.130016      2.906075
  C      -4.238385     -0.041132      1.914226
  N      -4.299158      1.031430      1.142068
  C      -5.309827      1.113019      0.236385
  N      -6.266828      0.231741      0.029444
  C      -6.229327     -0.890138      0.810239
  C      -7.235649     -1.873686      0.646065
  C      -7.224727     -3.011405      1.425195
  C      -6.211939     -3.212170      2.391977
  C      -5.218434     -2.270713      2.572671
  C      -5.206258     -1.087447      1.792415
  C      -4.558128      5.643334      5.396338
  C      -3.754781      6.417372      4.329594
  C      -3.776787      5.711948      3.000029
  N      -4.943237      5.742121      2.363997
  C      -5.020732      5.114623      1.163605
  N      -4.056758      4.481028      0.524013
  C      -2.848932      4.431300      1.157805
  C      -1.768841      3.765361      0.526974
  C      -0.544570      3.684453      1.154915
  C      -0.351129      4.257166      2.435264
  C      -1.381843      4.918874      3.069032
  C      -2.652112      5.030848      2.445846
  C      -6.613250      1.141110      6.067182
  C      -6.647870      0.045003      4.971262
  C      -7.692045      0.279563      3.910175
  N      -7.533595      1.374788      3.166935
  C      -8.429223      1.624424      2.176189
  N      -9.465663      0.885421      1.849424
  C      -9.656255     -0.249039      2.584739
  C     -10.743708     -1.095804      2.260926
  C     -10.957456     -2.251140      2.981812
  C     -10.101778     -2.601638      4.053810
  C      -9.034571     -1.796874      4.391241
  C      -8.781011     -0.604377      3.665276
  H      -2.829589      1.964763      2.499140
  H      -1.323068      1.147467      2.923514
  H      -3.462082     -0.549478      3.855838
  H      -2.378241     -0.871995      2.516821
  H      -5.315386      2.021369     -0.373988
  H      -8.008719     -1.694795     -0.102040
  H      -8.006203     -3.762742      1.302187
  H      -6.218164     -4.120706      2.996066
  H      -4.438778     -2.441329      3.316186
  H      -5.514626      5.340056      4.952701
  H      -4.777906      6.323221      6.237183
  H      -4.251455      7.389254      4.191501
  H      -2.734953      6.614061      4.683057
  H      -5.998523      5.153454      0.672661
  H      -1.944690      3.321092     -0.453163
  H       0.285799      3.173145      0.665025
  H       0.625257      4.181291      2.916582
  H      -1.217261      5.363663      4.050763
  H      -7.138999      0.783320      6.965585
  H      -7.156064      2.026213      5.709468
  H      -5.675711      0.064128      4.460863
  H      -6.747583     -0.948917      5.420287
  H      -8.251443      2.533039      1.594178
  H     -11.390796     -0.803944      1.433104
  H     -11.794450     -2.904032      2.729271
  H     -10.290165     -3.517978      4.614858
  H      -8.382222     -2.083944      5.215483
  N      -5.194987      2.661865      3.945154
  H      -6.066071      2.365029      3.406026
