101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.518687961294
  N      -2.512216      3.168551      5.887242
  Mo     -2.669985      1.420542      4.987982
  N      -3.078551      0.410115      6.621950
  C      -2.006822      0.147863      7.557291
  C      -1.020231      1.310094      7.639484
  N      -0.499213      1.675047      6.325548
  C      -0.097326      3.070301      6.260262
  C      -1.290899      3.913888      5.731076
  C       0.515590      0.760565      5.822290
  C       0.071246      0.395803      4.391817
  N      -1.311814      0.056204      4.516361
  H      -1.121841      4.147581      4.673940
  H      -1.320008      4.866849      6.269169
  H       0.746729      3.182251      5.578341
  H       0.212140      3.430688      7.249709
  H       0.680299     -0.421214      3.985191
  H       0.191931      1.276062      3.746458
  H       0.525058     -0.151928      6.423647
  H       1.517945      1.201292      5.842580
  H      -2.387717     -0.031826      8.573450
  H      -1.470134     -0.769402      7.252440
  H      -1.555500      2.168939      8.044688
  H      -0.198694      1.053038      8.327197
  C      -3.364151      3.748630      6.896708
  C      -3.977653      5.097616      6.469785
  O      -4.943862      4.915389      5.448747
  C      -4.642117      5.314403      4.195746
  O      -3.599895      5.850041      3.897517
  C      -5.796112      5.038890      3.304585
  N      -6.744781      4.275297      3.835072
  C      -7.869880      4.120211      3.143278
  N      -8.170654      4.667266      1.996779
  C      -7.202082      5.381553      1.387130
  C      -7.449591      5.916032      0.109750
  C      -6.465150      6.607553     -0.541709
  C      -5.208959      6.794940      0.054255
  C      -4.939433      6.301833      1.303240
  C      -5.929899      5.589091      2.002875
  C      -1.607221     -1.343928      4.446489
  C      -2.080466     -1.721921      3.012370
  O      -2.411295     -0.566234      2.270100
  C      -3.384037      0.221573      2.803563
  O      -3.945898     -0.114224      3.874410
  C      -3.943120      1.177339      1.854860
  N      -5.207917      1.541293      2.124018
  C      -5.831050      2.318573      1.245119
  N      -5.323869      2.872663      0.180733
  C      -4.016951      2.628528     -0.069414
  C      -3.409710      3.284467     -1.152814
  C      -2.092340      3.047874     -1.448270
  C      -1.346692      2.149271     -0.680107
  C      -1.911257      1.494062      0.387492
  C      -3.258670      1.716217      0.724344
  C      -4.245663     -0.360750      6.958890
  C      -5.096981      0.240499      8.101767
  O      -5.685800      1.481131      7.750555
  C      -6.967148      1.459971      7.332373
  O      -7.590709      0.431429      7.185042
  C      -7.488085      2.830527      7.118186
  N      -6.772983      3.808570      7.656559
  C      -7.244777      5.046533      7.542759
  N      -8.339562      5.426991      6.945291
  C      -9.085144      4.464182      6.365904
  C     -10.275169      4.828568      5.707703
  C     -11.063198      3.866142      5.137119
  C     -10.690803      2.514779      5.196100
  C      -9.533967      2.127697      5.821465
  C      -8.704768      3.089774      6.428020
  H      -2.794728      3.954729      7.819667
  H      -4.177620      3.065008      7.145838
  H      -3.211218      5.786747      6.099336
  H      -4.501362      5.539693      7.319038
  H      -8.618433      3.481176      3.593928
  H      -8.418001      5.743348     -0.332174
  H      -6.648638      7.010313     -1.527408
  H      -4.444951      7.335776     -0.485066
  H      -3.972921      6.438442      1.760202
  H      -2.413163     -1.578269      5.149582
  H      -0.727738     -1.953599      4.696044
  H      -2.950118     -2.386191      3.061061
  H      -1.285171     -2.196295      2.434850
  H      -6.879800      2.496621      1.445297
  H      -4.013202      3.971362     -1.724650
  H      -1.623419      3.554212     -2.279703
  H      -0.309372      1.974727     -0.925268
  H      -1.324493      0.800411      0.965770
  H      -4.875265     -0.466492      6.070995
  H      -3.962458     -1.373364      7.293009
  H      -5.888854     -0.469656      8.364453
  H      -4.476399      0.447659      8.977108
  H      -6.662043      5.823865      8.023572
  H     -10.533735      5.874915      5.673147
  H     -11.977550      4.141913      4.632717
  H     -11.326269      1.772443      4.735814
  H      -9.251597      1.088490      5.863531
  N      -4.875356      2.081857      4.805460
  H      -5.437518      1.461755      5.380315
  H      -5.207269      1.910069      3.836478
  H      -5.155457      3.032274      5.052954
  N      -1.647338      2.942503      2.616201
  N      -2.093800      2.357540      3.474984
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.544110629050
  N      -2.546559      3.198545      5.936060
  Mo     -2.659639      1.435156      5.020094
  N      -3.073788      0.375280      6.646707
  C      -1.992884      0.126280      7.586802
  C      -1.035136      1.313784      7.692709
  N      -0.503495      1.715619      6.381063
  C      -0.126444      3.127774      6.334290
  C      -1.326244      3.960232      5.796555
  C       0.539903      0.823498      5.869787
  C       0.119837      0.471136      4.428971
  N      -1.261273      0.093824      4.536807
  H      -1.140288      4.204133      4.742123
  H      -1.379929      4.913784      6.339108
  H       0.726975      3.257902      5.660465
  H       0.170428      3.482558      7.333568
  H       0.751924     -0.328327      4.013401
  H       0.231894      1.366314      3.795779
  H       0.563369     -0.100591      6.460965
  H       1.535327      1.287989      5.910156
  H      -2.373711     -0.079405      8.601847
  H      -1.428331     -0.777157      7.272157
  H      -1.593007      2.158936      8.108381
  H      -0.210304      1.065994      8.384867
  C      -3.429478      3.769743      6.936670
  C      -4.035707      5.128054      6.517598
  O      -4.995963      4.973913      5.468893
  C      -4.684946      5.388310      4.210903
  O      -3.628321      5.915051      3.914240
  C      -5.829647      5.103667      3.286500
  N      -6.804750      4.347207      3.796756
  C      -7.911714      4.168283      3.061062
  N      -8.169276      4.692418      1.879374
  C      -7.168677      5.401395      1.294385
  C      -7.362636      5.903060     -0.012757
  C      -6.347484      6.578419     -0.648082
  C      -5.110607      6.784453     -0.003655
  C      -4.893696      6.328731      1.277579
  C      -5.915914      5.629109      1.961942
  C      -1.534238     -1.317267      4.446657
  C      -2.001127     -1.712383      3.009612
  O      -2.366946     -0.568934      2.243754
  C      -3.354683      0.205863      2.776067
  O      -3.900456     -0.123607      3.870994
  C      -3.949675      1.129170      1.796098
  N      -5.218718      1.479839      2.089354
  C      -5.887073      2.241929      1.215937
  N      -5.415862      2.791973      0.119298
  C      -4.106821      2.549762     -0.167799
  C      -3.540552      3.200981     -1.284186
  C      -2.226714      2.968067     -1.629800
  C      -1.443354      2.077469     -0.876395
  C      -1.964841      1.433464      0.228840
  C      -3.307358      1.652589      0.621665
  C      -4.242046     -0.430627      6.950473
  C      -5.121481      0.096192      8.106253
  O      -5.733309      1.355409      7.813140
  C      -7.013550      1.369274      7.366953
  O      -7.651245      0.358635      7.124358
  C      -7.510891      2.771836      7.225238
  N      -6.798082      3.702656      7.855767
  C      -7.242869      4.967507      7.804595
  N      -8.314798      5.411371      7.184684
  C      -9.054534      4.492202      6.511782
  C     -10.212148      4.922512      5.822522
  C     -10.992172      4.011703      5.149047
  C     -10.641010      2.646028      5.131791
  C      -9.515064      2.194429      5.785347
  C      -8.696563      3.101446      6.499481
  H      -2.876918      3.970057      7.876414
  H      -4.244681      3.077940      7.168753
  H      -3.257398      5.822758      6.176972
  H      -4.577900      5.559489      7.368913
  H      -8.681531      3.531269      3.504125
  H      -8.319239      5.713952     -0.493233
  H      -6.491832      6.953233     -1.659777
  H      -4.318138      7.313474     -0.529538
  H      -3.941624      6.485718      1.770758
  H      -2.336564     -1.574550      5.149746
  H      -0.639295     -1.908799      4.698135
  H      -2.855391     -2.402101      3.066745
  H      -1.192819     -2.174347      2.432696
  H      -6.936979      2.422736      1.457434
  H      -4.176720      3.885917     -1.842165
  H      -1.790313      3.471668     -2.490715
  H      -0.407247      1.903552     -1.160166
  H      -1.345578      0.750581      0.797355
  H      -4.860841     -0.520274      6.048234
  H      -3.945041     -1.453790      7.251546
  H      -5.900700     -0.645762      8.326833
  H      -4.513682      0.274518      9.001791
  H      -6.650760      5.704979      8.352831
  H     -10.453091      5.982303      5.845919
  H     -11.883357      4.341480      4.618837
  H     -11.268273      1.942278      4.588380
  H      -9.248937      1.143019      5.767699
  N      -4.864862      2.042248      4.832390
  H      -5.412164      1.395408      5.398498
  H      -5.184659      1.872811      3.855884
  H      -5.167781      2.984189      5.093443
  N      -1.572471      3.045519      2.678445
  N      -2.049582      2.429594      3.510808
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.554701468603
  N      -2.492696      3.241469      5.946098
  Mo     -2.642979      1.455383      5.031810
  N      -3.075628      0.388737      6.679378
  C      -1.979100      0.129439      7.605346
  C      -1.006150      1.302453      7.695872
  N      -0.473426      1.697851      6.372555
  C      -0.069004      3.110661      6.325767
  C      -1.250651      3.975172      5.799260
  C       0.553703      0.780818      5.847399
  C       0.125437      0.439675      4.408581
  N      -1.264220      0.075794      4.520787
  H      -1.058616      4.224500      4.746534
  H      -1.284162      4.929750      6.346528
  H       0.787429      3.219733      5.647574
  H       0.246000      3.450012      7.327335
  H       0.743096     -0.369590      3.984172
  H       0.254922      1.335163      3.775684
  H       0.563209     -0.144829      6.441691
  H       1.558343      1.231579      5.890736
  H      -2.346392     -0.070319      8.629109
  H      -1.428806     -0.785744      7.287376
  H      -1.542955      2.164142      8.114061
  H      -0.175488      1.046378      8.380971
  C      -3.367523      3.814796      6.959870
  C      -3.975196      5.170981      6.570411
  O      -4.969660      5.010828      5.542715
  C      -4.680191      5.411695      4.271191
  O      -3.623619      5.930200      3.942074
  C      -5.858511      5.155721      3.369115
  N      -6.853990      4.436845      3.899746
  C      -7.978355      4.281072      3.169623
  N      -8.232920      4.799524      1.973962
  C      -7.207787      5.476633      1.378180
  C      -7.396235      5.973673      0.063821
  C      -6.362848      6.611300     -0.591266
  C      -5.109976      6.784627      0.043803
  C      -4.898430      6.336641      1.334548
  C      -5.939909      5.673709      2.037701
  C      -1.569787     -1.333054      4.426657
  C      -2.065298     -1.736852      3.002939
  O      -2.439492     -0.597672      2.213289
  C      -3.405101      0.199871      2.753886
  O      -3.925606     -0.089666      3.882937
  C      -3.981233      1.139158      1.771949
  N      -5.224865      1.561507      2.091518
  C      -5.865097      2.374342      1.231307
  N      -5.381799      2.904536      0.117171
  C      -4.087186      2.580188     -0.190739
  C      -3.494853      3.208615     -1.312830
  C      -2.194769      2.906756     -1.679131
  C      -1.449538      1.968376     -0.935130
  C      -1.996131      1.348315      0.177998
  C      -3.325277      1.635249      0.588779
  C      -4.259867     -0.403055      6.989555
  C      -5.124527      0.118724      8.147601
  O      -5.736525      1.390820      7.852046
  C      -7.024225      1.383958      7.418796
  O      -7.663647      0.360132      7.218545
  C      -7.538038      2.783599      7.205753
  N      -6.839195      3.767423      7.775978
  C      -7.308957      5.027585      7.635816
  N      -8.395983      5.414604      6.985916
  C      -9.117753      4.428923      6.376369
  C     -10.284898      4.787606      5.654754
  C     -11.043837      3.815499      5.033924
  C     -10.656168      2.455383      5.099232
  C      -9.518270      2.072485      5.786025
  C      -8.726913      3.044526      6.453669
  H      -2.799744      4.003609      7.896394
  H      -4.179036      3.119698      7.206708
  H      -3.204778      5.872186      6.220352
  H      -4.504530      5.595942      7.437175
  H      -8.764294      3.671194      3.631770
  H      -8.366895      5.807661     -0.409074
  H      -6.505286      6.978898     -1.611052
  H      -4.300007      7.283421     -0.494809
  H      -3.934411      6.473485      1.821043
  H      -2.362962     -1.578913      5.146474
  H      -0.676474     -1.935131      4.668374
  H      -2.924917     -2.421090      3.084403
  H      -1.270225     -2.215193      2.416582
  H      -6.897564      2.628008      1.500982
  H      -4.101438      3.937380     -1.857628
  H      -1.740430      3.395315     -2.545593
  H      -0.422196      1.738835     -1.230072
  H      -1.402980      0.633265      0.744276
  H      -4.885750     -0.491196      6.089098
  H      -3.972030     -1.433839      7.284364
  H      -5.906847     -0.621348      8.374386
  H      -4.512040      0.298515      9.042919
  H      -6.714218      5.812943      8.119482
  H     -10.550727      5.846307      5.610060
  H     -11.942767      4.093484      4.477702
  H     -11.261734      1.699932      4.592074
  H      -9.218878      1.025824      5.830452
  N      -4.825644      2.100802      4.864710
  H      -5.380375      1.462235      5.439348
  H      -5.153678      1.934481      3.888166
  H      -5.100267      3.054005      5.128129
  N      -1.494084      3.074114      2.653845
  N      -1.989413      2.466442      3.483850
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.557929264593
  N      -2.607873      3.257166      5.921823
  Mo     -2.655433      1.457550      4.983450
  N      -3.131210      0.348205      6.611385
  C      -2.056044      0.111111      7.568090
  C      -1.133369      1.316217      7.708895
  N      -0.559830      1.754327      6.411640
  C      -0.200625      3.184631      6.405095
  C      -1.380599      4.025809      5.841312
  C       0.522699      0.878106      5.915793
  C       0.175666      0.543898      4.457277
  N      -1.202918      0.121196      4.501356
  H      -1.145859      4.301994      4.804324
  H      -1.471065      4.970837      6.400799
  H       0.684025      3.326768      5.769459
  H       0.062879      3.509208      7.426717
  H       0.841079     -0.236049      4.048638
  H       0.303374      1.451119      3.841171
  H       0.538013     -0.053578      6.501391
  H       1.506144      1.366705      6.017139
  H      -2.449368     -0.114891      8.577529
  H      -1.464802     -0.782779      7.260365
  H      -1.712519      2.156761      8.115414
  H      -0.318880      1.083278      8.421725
  C      -3.554891      3.777917      6.900208
  C      -4.192612      5.114610      6.520284
  O      -5.140319      4.929068      5.447335
  C      -4.815758      5.365202      4.196376
  O      -3.773395      5.938805      3.913654
  C      -5.934852      5.037531      3.242326
  N      -6.909464      4.269490      3.738772
  C      -7.985085      4.032099      2.955010
  N      -8.211702      4.513048      1.734177
  C      -7.196898      5.246931      1.181961
  C      -7.348097      5.710058     -0.150325
  C      -6.321938      6.395993     -0.769981
  C      -5.112517      6.652732     -0.078162
  C      -4.941200      6.242277      1.232775
  C      -5.977222      5.531755      1.899580
  C      -1.457784     -1.296508      4.378801
  C      -1.884773     -1.719355      2.943534
  O      -2.282524     -0.598618      2.126582
  C      -3.293401      0.163705      2.628148
  O      -3.831034     -0.127008      3.753505
  C      -3.863342      1.082803      1.628335
  N      -5.129455      1.467426      1.907424
  C      -5.762189      2.260617      1.021393
  N      -5.261005      2.804114     -0.083466
  C      -3.944777      2.514565     -0.343217
  C      -3.333142      3.159709     -1.446316
  C      -2.012433      2.896219     -1.772586
  C      -1.265285      1.978967     -1.001987
  C      -1.831691      1.346146      0.096167
  C      -3.181364      1.595057      0.464962
  C      -4.312335     -0.468495      6.856147
  C      -5.180105     -0.010532      8.029910
  O      -5.763701      1.304238      7.832481
  C      -7.047345      1.383407      7.397686
  O      -7.724339      0.414742      7.079231
  C      -7.527198      2.817446      7.421331
  N      -6.794098      3.666674      8.142695
  C      -7.235235      4.944794      8.239144
  N      -8.331737      5.466075      7.705128
  C      -9.086936      4.616252      6.944203
  C     -10.264709      5.122164      6.335425
  C     -11.056372      4.298364      5.557489
  C     -10.686838      2.946749      5.344440
  C      -9.540039      2.423610      5.918209
  C      -8.720311      3.235476      6.748589
  H      -3.037968      3.960925      7.868252
  H      -4.347577      3.044426      7.098217
  H      -3.439783      5.858206      6.222947
  H      -4.782676      5.495726      7.369605
  H      -8.749832      3.377258      3.390974
  H      -8.283475      5.477048     -0.666414
  H      -6.435722      6.734488     -1.804128
  H      -4.304372      7.186937     -0.586246
  H      -4.011289      6.444789      1.762733
  H      -2.263287     -1.578066      5.072055
  H      -0.549255     -1.863515      4.650673
  H      -2.716262     -2.440372      2.996127
  H      -1.050414     -2.164166      2.385425
  H      -6.809717      2.481610      1.251868
  H      -3.944011      3.872284     -2.009208
  H      -1.545494      3.398521     -2.625288
  H      -0.221835      1.776979     -1.261455
  H      -1.235236      0.652287      0.686321
  H      -4.918567     -0.520380      5.938693
  H      -4.027957     -1.513893      7.103118
  H      -5.974203     -0.750570      8.209704
  H      -4.571999      0.103818      8.939429
  H      -6.601950      5.616427      8.833308
  H     -10.511009      6.174569      6.500982
  H     -11.961999      4.692338      5.087461
  H     -11.312816      2.310621      4.712217
  H      -9.254600      1.385091      5.751771
  N      -4.840124      2.020621      4.735198
  H      -5.393524      1.354630      5.280436
  H      -5.117994      1.853695      3.742471
  H      -5.152657      2.961303      5.000588
  N      -1.434964      3.163917      2.642827
  N      -1.944204      2.534164      3.440758
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.561919858629
  N      -2.603530      3.268025      5.926771
  Mo     -2.638226      1.439775      5.023432
  N      -3.090880      0.345603      6.673745
  C      -2.003882      0.139167      7.618824
  C      -1.097768      1.355685      7.726403
  N      -0.543255      1.779159      6.416710
  C      -0.194941      3.210444      6.393201
  C      -1.381446      4.036169      5.830606
  C       0.544331      0.908923      5.921432
  C       0.195364      0.556539      4.470306
  N      -1.174669      0.112294      4.522707
  H      -1.155804      4.304808      4.790101
  H      -1.475848      4.986607      6.379636
  H       0.684855      3.347802      5.751902
  H       0.076237      3.542404      7.409233
  H       0.868534     -0.217748      4.065619
  H       0.309140      1.456000      3.843073
  H       0.572633     -0.012664      6.519646
  H       1.520195      1.411627      6.016754
  H      -2.379767     -0.075994      8.636467
  H      -1.405742     -0.751294      7.320458
  H      -1.678794      2.198367      8.121487
  H      -0.272142      1.148677      8.433155
  C      -3.543684      3.797120      6.900475
  C      -4.148265      5.151698      6.535391
  O      -5.107618      5.016640      5.462473
  C      -4.766579      5.471535      4.224439
  O      -3.702534      6.005391      3.956709
  C      -5.899869      5.218893      3.266682
  N      -6.914664      4.505429      3.758354
  C      -7.995839      4.329697      2.971522
  N      -8.196555      4.828130      1.756944
  C      -7.145123      5.512340      1.212696
  C      -7.273265      5.990515     -0.114096
  C      -6.213492      6.619207     -0.732879
  C      -4.991948      6.801469     -0.044290
  C      -4.842527      6.378299      1.263168
  C      -5.913251      5.724961      1.928807
  C      -1.413496     -1.307664      4.417989
  C      -1.859160     -1.767290      3.003637
  O      -2.303700     -0.678379      2.165498
  C      -3.311369      0.077612      2.672585
  O      -3.802215     -0.185005      3.822360
  C      -3.925021      0.986318      1.701420
  N      -5.164043      1.385043      2.069376
  C      -5.840636      2.191545      1.236607
  N      -5.413114      2.733719      0.103784
  C      -4.123477      2.427021     -0.247498
  C      -3.584751      3.075142     -1.382908
  C      -2.296438      2.800797     -1.806063
  C      -1.509059      1.869631     -1.099316
  C      -2.002181      1.236016      0.031262
  C      -3.316190      1.496072      0.497548
  C      -4.255986     -0.486879      6.921458
  C      -5.151365     -0.034863      8.073328
  O      -5.767299      1.264865      7.853268
  C      -7.043038      1.298999      7.397168
  O      -7.681639      0.312343      7.066253
  C      -7.548287      2.723390      7.357716
  N      -6.851307      3.595652      8.081360
  C      -7.300157      4.871656      8.116556
  N      -8.372521      5.370514      7.525384
  C      -9.090035      4.494883      6.760548
  C     -10.237687      4.981608      6.087495
  C     -10.989120      4.139363      5.294227
  C     -10.607555      2.786892      5.132006
  C      -9.490569      2.281500      5.770845
  C      -8.711437      3.113337      6.618749
  H      -3.022695      3.962539      7.868974
  H      -4.342921      3.073694      7.101127
  H      -3.381182      5.883325      6.248662
  H      -4.726707      5.534639      7.388308
  H      -8.794860      3.720538      3.407123
  H      -8.219034      5.812612     -0.627608
  H      -6.310462      6.966531     -1.763044
  H      -4.156489      7.288852     -0.549793
  H      -3.904389      6.526948      1.790671
  H      -2.197238     -1.592041      5.133986
  H      -0.490584     -1.854370      4.681346
  H      -2.670917     -2.505431      3.086544
  H      -1.028237     -2.203567      2.436188
  H      -6.860602      2.434069      1.544872
  H      -4.224370      3.800630     -1.890209
  H      -1.887429      3.305506     -2.683365
  H      -0.491529      1.657780     -1.432592
  H      -1.372664      0.536120      0.573014
  H      -4.845802     -0.567970      5.996834
  H      -3.954355     -1.523900      7.181428
  H      -5.931394     -0.787175      8.253510
  H      -4.563957      0.111937      8.989972
  H      -6.690632      5.563008      8.707609
  H     -10.491840      6.034686      6.215028
  H     -11.870512      4.518949      4.774875
  H     -11.200389      2.134273      4.489054
  H      -9.204189      1.240758      5.647497
  N      -4.823918      1.952504      4.796799
  H      -5.351011      1.283246      5.358424
  H      -5.110183      1.765409      3.811372
  H      -5.148198      2.888165      5.057023
  N      -1.464657      3.144318      2.622909
  N      -1.947920      2.523507      3.432337
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.565096091440
  N      -2.527317      3.310200      5.946938
  Mo     -2.622886      1.484412      5.044017
  N      -3.084842      0.396448      6.688663
  C      -1.993775      0.154165      7.615232
  C      -1.057174      1.344092      7.715030
  N      -0.514627      1.753598      6.398575
  C      -0.119523      3.170869      6.383404
  C      -1.284522      4.038161      5.846705
  C       0.540315      0.855815      5.888029
  C       0.169308      0.525597      4.439524
  N      -1.211931      0.121906      4.492790
  H      -1.066679      4.317481      4.806996
  H      -1.340001      4.982039      6.410698
  H       0.756584      3.284699      5.734002
  H       0.176292      3.481400      7.398656
  H       0.816674     -0.265432      4.026355
  H       0.306964      1.422938      3.815135
  H       0.544212     -0.068295      6.481402
  H       1.530754      1.327965      5.981876
  H      -2.359241     -0.060127      8.636574
  H      -1.423412     -0.748238      7.302614
  H      -1.608498      2.201135      8.118602
  H      -0.226565      1.116087      8.408834
  C      -3.429880      3.848222      6.946191
  C      -4.029539      5.209775      6.604500
  O      -5.029438      5.084627      5.569577
  C      -4.720847      5.529240      4.322742
  O      -3.656219      6.041465      4.025186
  C      -5.880941      5.293876      3.393562
  N      -6.912055      4.627023      3.914334
  C      -8.001202      4.458262      3.140975
  N      -8.191999      4.912082      1.912357
  C      -7.130351      5.552154      1.341064
  C      -7.255517      5.990827      0.002024
  C      -6.188303      6.580608     -0.637697
  C      -4.964168      6.764768      0.041876
  C      -4.817710      6.379681      1.358671
  C      -5.894099      5.763457      2.044751
  C      -1.490219     -1.289539      4.392812
  C      -1.967956     -1.747670      2.991690
  O      -2.407035     -0.660412      2.153671
  C      -3.382720      0.127254      2.668571
  O      -3.846136     -0.100843      3.833814
  C      -3.966670      1.064790      1.712865
  N      -5.174961      1.547223      2.095502
  C      -5.809822      2.386940      1.267680
  N      -5.373984      2.880458      0.119164
  C      -4.117306      2.482852     -0.256072
  C      -3.565688      3.067273     -1.417831
  C      -2.311641      2.697980     -1.865341
  C      -1.572752      1.732279     -1.158374
  C      -2.078448      1.157699     -0.004054
  C      -3.356133      1.516911      0.487897
  C      -4.258714     -0.417485      6.940935
  C      -5.147025      0.031898      8.099760
  O      -5.765381      1.325601      7.865082
  C      -7.043725      1.315743      7.418795
  O      -7.663721      0.300945      7.150488
  C      -7.582592      2.718213      7.282600
  N      -6.909623      3.664398      7.931054
  C      -7.393116      4.923751      7.860650
  N      -8.479395      5.338766      7.238797
  C      -9.175627      4.385750      6.554268
  C     -10.339561      4.781437      5.853370
  C     -11.065525      3.856969      5.135216
  C     -10.643001      2.510401      5.078763
  C      -9.511094      2.092625      5.748097
  C      -8.756659      3.012373      6.521191
  H      -2.880595      3.997865      7.901669
  H      -4.229642      3.134867      7.170472
  H      -3.268953      5.935309      6.289534
  H      -4.571823      5.596964      7.476796
  H      -8.814279      3.888856      3.600136
  H      -8.205395      5.816036     -0.501445
  H      -6.282655      6.897982     -1.676206
  H      -4.123587      7.223634     -0.478501
  H      -3.879448      6.536238      1.881091
  H      -2.265191     -1.553412      5.125734
  H      -0.577132     -1.858514      4.642043
  H      -2.790702     -2.470644      3.090396
  H      -1.155711     -2.200856      2.411767
  H      -6.805889      2.700603      1.590943
  H      -4.166807      3.820684     -1.927336
  H      -1.893513      3.153900     -2.762993
  H      -0.583044      1.442696     -1.511655
  H      -1.484409      0.428609      0.537523
  H      -4.857029     -0.490294      6.022089
  H      -3.962672     -1.459074      7.186859
  H      -5.932755     -0.713440      8.280367
  H      -4.560686      0.180918      9.015896
  H      -6.802517      5.679652      8.386255
  H     -10.625849      5.831302      5.898603
  H     -11.959249      4.165904      4.593532
  H     -11.215296      1.791634      4.492550
  H      -9.194573      1.054955      5.704522
  N      -4.792061      2.059748      4.860184
  H      -5.327046      1.405791      5.430500
  H      -5.102669      1.885070      3.876668
  H      -5.078680      3.004824      5.129639
  N      -1.449619      3.180576      2.616529
  N      -1.926880      2.569678      3.433598
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.567226048275
  N      -2.518448      3.315862      5.932012
  Mo     -2.606261      1.484222      5.046290
  N      -3.087399      0.408741      6.684679
  C      -2.006586      0.158840      7.620698
  C      -1.068931      1.346006      7.722787
  N      -0.522843      1.745804      6.404841
  C      -0.115150      3.161430      6.392174
  C      -1.269912      4.037598      5.848987
  C       0.534054      0.840870      5.909294
  C       0.181815      0.516839      4.456732
  N      -1.203619      0.121463      4.481848
  H      -1.042985      4.324181      4.812420
  H      -1.323094      4.978771      6.418630
  H       0.767811      3.269419      5.750257
  H       0.176496      3.468039      7.410390
  H       0.832060     -0.277618      4.053089
  H       0.335964      1.413467      3.833939
  H       0.522540     -0.084131      6.502418
  H       1.526754      1.305599      6.019942
  H      -2.380657     -0.052791      8.640158
  H      -1.438025     -0.747412      7.314153
  H      -1.622061      2.206318      8.118240
  H      -0.241629      1.122617      8.422795
  C      -3.428825      3.842444      6.930691
  C      -4.049359      5.191878      6.584765
  O      -5.043856      5.038091      5.548138
  C      -4.735055      5.475909      4.298771
  O      -3.679842      6.013960      4.009240
  C      -5.903940      5.272582      3.370348
  N      -6.953418      4.628329      3.885500
  C      -8.047906      4.496194      3.110284
  N      -8.224218      4.964018      1.885291
  C      -7.149651      5.587937      1.320455
  C      -7.266450      6.051027     -0.011958
  C      -6.187418      6.630333     -0.641995
  C      -4.959322      6.777775      0.040278
  C      -4.819777      6.366617      1.350176
  C      -5.908584      5.761015      2.027233
  C      -1.483526     -1.291145      4.385707
  C      -1.947571     -1.761067      2.984543
  O      -2.395865     -0.687026      2.136722
  C      -3.373400      0.102463      2.643199
  O      -3.820262     -0.103566      3.818703
  C      -3.945439      1.051807      1.696218
  N      -5.143497      1.562560      2.087088
  C      -5.767200      2.414185      1.264020
  N      -5.330616      2.896254      0.110280
  C      -4.082578      2.477176     -0.273896
  C      -3.528215      3.050317     -1.440896
  C      -2.280059      2.664183     -1.892816
  C      -1.549743      1.693574     -1.184116
  C      -2.059416      1.126800     -0.026419
  C      -3.332215      1.500104      0.468227
  C      -4.264187     -0.401848      6.930142
  C      -5.144284      0.048142      8.095006
  O      -5.743527      1.349511      7.854392
  C      -7.023227      1.346068      7.409097
  O      -7.653808      0.331430      7.161055
  C      -7.572078      2.745212      7.288647
  N      -6.907823      3.700109      7.936424
  C      -7.418804      4.950571      7.886091
  N      -8.528279      5.343877      7.291082
  C      -9.216640      4.383248      6.608132
  C     -10.407011      4.755980      5.938039
  C     -11.121451      3.820820      5.220835
  C     -10.661801      2.487198      5.134969
  C      -9.506501      2.091238      5.777573
  C      -8.763411      3.021600      6.548943
  H      -2.887193      3.995601      7.890753
  H      -4.221733      3.119212      7.152788
  H      -3.302226      5.929898      6.266012
  H      -4.599678      5.573141      7.455952
  H      -8.877185      3.942889      3.561741
  H      -8.221175      5.905205     -0.517708
  H      -6.275415      6.967430     -1.676010
  H      -4.108537      7.228253     -0.473138
  H      -3.877858      6.497324      1.875634
  H      -2.261569     -1.554374      5.116172
  H      -0.571823     -1.859439      4.644134
  H      -2.761799     -2.495134      3.081786
  H      -1.125912     -2.207704      2.411465
  H      -6.757681      2.745321      1.592223
  H      -4.122070      3.810058     -1.951615
  H      -1.859683      3.112614     -2.794584
  H      -0.563885      1.390099     -1.540189
  H      -1.469813      0.393726      0.516379
  H      -4.867741     -0.469046      6.013480
  H      -3.971028     -1.446872      7.166543
  H      -5.942173     -0.685431      8.272138
  H      -4.555880      0.185640      9.012415
  H      -6.839486      5.715819      8.413560
  H     -10.721661      5.797681      6.004511
  H     -12.035345      4.112079      4.701146
  H     -11.225005      1.760526      4.547731
  H      -9.163630      1.061088      5.713864
  N      -4.770491      2.073133      4.843398
  H      -5.317962      1.427552      5.413659
  H      -5.072416      1.899189      3.854143
  H      -5.047312      3.024276      5.106523
  N      -1.428081      3.174881      2.594091
  N      -1.901130      2.568967      3.419606
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.569243182140
  N      -2.523192      3.326784      5.930080
  Mo     -2.601484      1.491699      5.058688
  N      -3.091739      0.422696      6.684960
  C      -2.017826      0.163160      7.628276
  C      -1.080491      1.349109      7.730919
  N      -0.542466      1.744668      6.407295
  C      -0.122320      3.160165      6.399099
  C      -1.270839      4.045022      5.859317
  C       0.518070      0.837658      5.916218
  C       0.179609      0.529639      4.459314
  N      -1.208654      0.138326      4.461027
  H      -1.041873      4.341047      4.825247
  H      -1.321368      4.982387      6.437125
  H       0.762829      3.264884      5.758756
  H       0.171888      3.459883      7.418993
  H       0.833086     -0.263332      4.056426
  H       0.343376      1.430334      3.843748
  H       0.496847     -0.092671      6.501766
  H       1.511990      1.296713      6.042314
  H      -2.396941     -0.048987      8.646103
  H      -1.452060     -0.745702      7.323398
  H      -1.635921      2.209391      8.124720
  H      -0.250986      1.131209      8.430319
  C      -3.433968      3.840119      6.937288
  C      -4.054294      5.194475      6.610441
  O      -5.045029      5.055833      5.567901
  C      -4.739888      5.527951      4.329037
  O      -3.680593      6.064601      4.046297
  C      -5.892397      5.303133      3.385785
  N      -6.948077      4.667578      3.900072
  C      -8.032328      4.516925      3.111326
  N      -8.187283      4.952295      1.871483
  C      -7.109256      5.572447      1.308844
  C      -7.210423      6.010703     -0.034179
  C      -6.128240      6.593039     -0.657095
  C      -4.912221      6.765627      0.041766
  C      -4.786801      6.374405      1.360009
  C      -5.880096      5.768559      2.032381
  C      -1.484569     -1.277731      4.368031
  C      -1.939202     -1.758760      2.968492
  O      -2.405342     -0.699578      2.113451
  C      -3.384229      0.088706      2.615695
  O      -3.805633     -0.094388      3.804261
  C      -3.949327      1.048602      1.682245
  N      -5.142911      1.570065      2.082663
  C      -5.772127      2.417117      1.260439
  N      -5.348425      2.888284      0.096384
  C      -4.103477      2.467488     -0.297793
  C      -3.562877      3.029314     -1.477221
  C      -2.315368      2.645413     -1.936198
  C      -1.572963      1.688473     -1.221148
  C      -2.072224      1.128172     -0.053855
  C      -3.344438      1.497000      0.446396
  C      -4.265543     -0.395239      6.922209
  C      -5.136675      0.047571      8.097399
  O      -5.738892      1.348977      7.859271
  C      -7.026262      1.346902      7.431425
  O      -7.660593      0.332130      7.186968
  C      -7.574202      2.744674      7.306093
  N      -6.915027      3.703381      7.954867
  C      -7.435090      4.951351      7.909205
  N      -8.549515      5.335574      7.316431
  C      -9.231136      4.373802      6.628076
  C     -10.425114      4.740107      5.958905
  C     -11.129479      3.801983      5.234060
  C     -10.656705      2.472254      5.140758
  C      -9.500205      2.081466      5.786262
  C      -8.766660      3.014980      6.564078
  H      -2.895942      3.976454      7.901904
  H      -4.230155      3.115219      7.148990
  H      -3.307041      5.937983      6.304100
  H      -4.606874      5.561114      7.487459
  H      -8.870167      3.973954      3.559892
  H      -8.157177      5.847650     -0.551450
  H      -6.204206      6.913344     -1.698346
  H      -4.057850      7.217494     -0.466403
  H      -3.853646      6.524409      1.896960
  H      -2.260275     -1.546206      5.099191
  H      -0.570612     -1.842070      4.629437
  H      -2.739790     -2.508628      3.068164
  H      -1.108435     -2.194381      2.398819
  H      -6.760817      2.748576      1.593298
  H      -4.166596      3.778848     -1.993473
  H      -1.905386      3.086178     -2.847609
  H      -0.587293      1.386037     -1.581697
  H      -1.472316      0.404659      0.491708
  H      -4.875465     -0.458700      6.008755
  H      -3.967485     -1.441905      7.146040
  H      -5.933075     -0.686285      8.278949
  H      -4.540572      0.182700      9.010541
  H      -6.865776      5.720521      8.443221
  H     -10.749422      5.779453      6.030983
  H     -12.045710      4.088004      4.713617
  H     -11.211560      1.743950      4.546118
  H      -9.150757      1.053086      5.717820
  N      -4.765108      2.080916      4.846907
  H      -5.319901      1.439539      5.415775
  H      -5.059591      1.909767      3.852472
  H      -5.036134      3.034000      5.109476
  N      -1.449573      3.192425      2.574052
  N      -1.904460      2.587658      3.410599
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.570941956599
  N      -2.532918      3.332122      5.934940
  Mo     -2.592389      1.494054      5.083336
  N      -3.084551      0.430199      6.694453
  C      -2.017922      0.167947      7.649984
  C      -1.084795      1.357224      7.751064
  N      -0.559993      1.750446      6.419661
  C      -0.134210      3.167993      6.410923
  C      -1.281359      4.053543      5.871723
  C       0.509557      0.847865      5.930852
  C       0.185649      0.557806      4.468407
  N      -1.202843      0.162469      4.450200
  H      -1.052638      4.352348      4.838311
  H      -1.335281      4.989717      6.451663
  H       0.750273      3.270710      5.769404
  H       0.162890      3.466100      7.430062
  H       0.845773     -0.228003      4.062556
  H       0.350692      1.465593      3.863500
  H       0.483959     -0.089253      6.504956
  H       1.501681      1.306186      6.072404
  H      -2.403358     -0.044036      8.664824
  H      -1.451911     -0.741086      7.348669
  H      -1.646185      2.213932      8.144047
  H      -0.250811      1.149009      8.447084
  C      -3.449201      3.840071      6.941375
  C      -4.069841      5.194614      6.610517
  O      -5.050142      5.056055      5.558803
  C      -4.740349      5.541212      4.325596
  O      -3.687955      6.098592      4.056107
  C      -5.890467      5.328399      3.379076
  N      -6.952921      4.704961      3.892894
  C      -8.035026      4.559058      3.099359
  N      -8.178149      4.985411      1.854873
  C      -7.094343      5.595075      1.293237
  C      -7.185794      6.024866     -0.053239
  C      -6.098137      6.601182     -0.672343
  C      -4.885791      6.773635      0.033111
  C      -4.768784      6.387617      1.353959
  C      -5.868428      5.789106      2.023433
  C      -1.465380     -1.259071      4.360883
  C      -1.909706     -1.752432      2.961748
  O      -2.401036     -0.711523      2.099491
  C      -3.383388      0.071081      2.600946
  O      -3.779943     -0.092952      3.799455
  C      -3.949101      1.033438      1.677199
  N      -5.132648      1.567243      2.094330
  C      -5.769885      2.410874      1.275960
  N      -5.363919      2.870558      0.100106
  C      -4.127505      2.441560     -0.310911
  C      -3.602399      2.991970     -1.502225
  C      -2.361317      2.601627     -1.975130
  C      -1.610634      1.650201     -1.261383
  C      -2.096594      1.099028     -0.083355
  C      -3.361498      1.473461      0.429373
  C      -4.252409     -0.404194      6.917956
  C      -5.131291      0.023086      8.094827
  O      -5.748275      1.318321      7.861601
  C      -7.038471      1.315304      7.439044
  O      -7.674447      0.300413      7.197311
  C      -7.583528      2.713182      7.325244
  N      -6.924457      3.658399      7.992403
  C      -7.439494      4.908734      7.965817
  N      -8.546330      5.307531      7.368550
  C      -9.224897      4.363348      6.655221
  C     -10.406667      4.750606      5.976136
  C     -11.105954      3.830883      5.223297
  C     -10.640582      2.499697      5.112235
  C      -9.497288      2.087542      5.769054
  C      -8.768271      3.001613      6.574364
  H      -2.918712      3.976265      7.909313
  H      -4.246966      3.115305      7.146843
  H      -3.320385      5.938169      6.309284
  H      -4.627919      5.559365      7.484512
  H      -8.883248      4.031348      3.545623
  H      -8.129924      5.862218     -0.574906
  H      -6.166593      6.916798     -1.715283
  H      -4.027451      7.220609     -0.472167
  H      -3.838572      6.537574      1.895382
  H      -2.237267     -1.537035      5.091770
  H      -0.546301     -1.813632      4.625109
  H      -2.690370     -2.522635      3.066157
  H      -1.068516     -2.172024      2.395360
  H      -6.748317      2.754654      1.624548
  H      -4.211237      3.738135     -2.016956
  H      -1.963215      3.033836     -2.895521
  H      -0.630077      1.343495     -1.631474
  H      -1.490207      0.378964      0.459869
  H      -4.859857     -0.465771      6.003010
  H      -3.943492     -1.449343      7.131603
  H      -5.918766     -0.721116      8.271471
  H      -4.537802      0.159632      9.008722
  H      -6.873713      5.666991      8.517486
  H     -10.724729      5.790564      6.062546
  H     -12.012027      4.132573      4.694509
  H     -11.190545      1.787633      4.494321
  H      -9.155647      1.058895      5.684022
  N      -4.761855      2.067049      4.855269
  H      -5.321607      1.429461      5.422195
  H      -5.045637      1.891850      3.858626
  H      -5.035333      3.020020      5.111796
  N      -1.488309      3.209606      2.570027
  N      -1.916809      2.603909      3.417193
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.572232216306
  N      -2.537161      3.337480      5.942222
  Mo     -2.583886      1.497991      5.106804
  N      -3.076167      0.436392      6.703878
  C      -2.017584      0.172511      7.673192
  C      -1.084582      1.362384      7.770516
  N      -0.573050      1.752435      6.431488
  C      -0.139515      3.170365      6.420836
  C      -1.284526      4.059657      5.885195
  C       0.501656      0.851814      5.943461
  C       0.191574      0.585102      4.474180
  N      -1.197967      0.188870      4.436910
  H      -1.055288      4.361809      4.853087
  H      -1.340118      4.993042      6.468828
  H       0.742376      3.267979      5.775419
  H       0.163346      3.465832      7.438498
  H       0.855405     -0.193714      4.061931
  H       0.359239      1.501846      3.884047
  H       0.466126     -0.093412      6.502807
  H       1.493191      1.305236      6.103137
  H      -2.411669     -0.034381      8.684902
  H      -1.454277     -0.738913      7.377426
  H      -1.647803      2.217779      8.163705
  H      -0.245322      1.160066      8.460553
  C      -3.452061      3.843249      6.952266
  C      -4.068660      5.201638      6.623762
  O      -5.046624      5.071121      5.569909
  C      -4.738964      5.575395      4.343832
  O      -3.686713      6.135620      4.081659
  C      -5.883090      5.363542      3.389997
  N      -6.954295      4.752143      3.898920
  C      -8.028298      4.604395      3.094988
  N      -8.154928      5.016369      1.843474
  C      -7.061894      5.614181      1.288217
  C      -7.134854      6.027544     -0.064119
  C      -6.038068      6.594215     -0.675619
  C      -4.834443      6.772058      0.043273
  C      -4.734881      6.400336      1.369596
  C      -5.844237      5.811530      2.031058
  C      -1.450174     -1.236821      4.352428
  C      -1.886612     -1.740456      2.953440
  O      -2.401074     -0.715713      2.084721
  C      -3.384159      0.065206      2.588399
  O      -3.762139     -0.085310      3.792899
  C      -3.955343      1.024498      1.665781
  N      -5.128305      1.567294      2.099468
  C      -5.776113      2.406658      1.285313
  N      -5.390493      2.852633      0.096665
  C      -4.162588      2.416066     -0.330618
  C      -3.654940      2.954850     -1.534206
  C      -2.420511      2.560014     -2.020983
  C      -1.659223      1.615741     -1.309124
  C      -2.129083      1.074690     -0.119933
  C      -3.386946      1.453164      0.405928
  C      -4.242729     -0.407854      6.914512
  C      -5.134150      0.012134      8.084087
  O      -5.753302      1.304204      7.850223
  C      -7.043795      1.301087      7.430366
  O      -7.681035      0.286246      7.194286
  C      -7.587002      2.699082      7.319442
  N      -6.930697      3.641059      7.992992
  C      -7.451154      4.889218      7.976611
  N      -8.559220      5.289493      7.381466
  C      -9.233210      4.348561      6.660789
  C     -10.416384      4.735414      5.984516
  C     -11.112532      3.817141      5.226955
  C     -10.643017      2.488171      5.108614
  C      -9.498300      2.076282      5.763168
  C      -8.772380      2.988877      6.571521
  H      -2.921515      3.977004      7.919815
  H      -4.252508      3.121334      7.154047
  H      -3.314455      5.941771      6.325768
  H      -4.625471      5.565986      7.498240
  H      -8.885636      4.088784      3.536795
  H      -8.072232      5.860648     -0.595609
  H      -6.092091      6.898161     -1.722380
  H      -3.969564      7.212072     -0.455922
  H      -3.811621      6.554601      1.921008
  H      -2.220731     -1.520124      5.081943
  H      -0.527820     -1.783297      4.621111
  H      -2.648773     -2.528023      3.063484
  H      -1.037056     -2.145647      2.389396
  H      -6.744531      2.761323      1.650050
  H      -4.270254      3.696441     -2.046936
  H      -2.035844      2.983646     -2.950471
  H      -0.683694      1.306962     -1.689228
  H      -1.515327      0.359345      0.420418
  H      -4.842598     -0.465007      5.994895
  H      -3.929036     -1.451467      7.124564
  H      -5.919058     -0.737478      8.251316
  H      -4.549174      0.148173      9.003015
  H      -6.889676      5.645345      8.534394
  H     -10.738321      5.773136      6.077240
  H     -12.019638      4.117987      4.700427
  H     -11.191038      1.778280      4.487226
  H      -9.153515      1.049238      5.672744
  N      -4.760384      2.058520      4.860071
  H      -5.328081      1.424953      5.423509
  H      -5.033385      1.880642      3.862326
  H      -5.036334      3.012337      5.109758
  N      -1.528597      3.227159      2.573196
  N      -1.932154      2.619682      3.429411
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.573242989479
  N      -2.541001      3.345846      5.956192
  Mo     -2.579116      1.505079      5.131757
  N      -3.069322      0.439025      6.717899
  C      -2.017598      0.174544      7.697939
  C      -1.084438      1.364129      7.791611
  N      -0.585174      1.752854      6.446568
  C      -0.143756      3.170367      6.435563
  C      -1.285994      4.066679      5.906644
  C       0.491022      0.852385      5.957643
  C       0.195317      0.613811      4.481092
  N      -1.195195      0.218207      4.423356
  H      -1.054768      4.374895      4.876854
  H      -1.342075      4.995502      6.496717
  H       0.734889      3.262277      5.785224
  H       0.166528      3.460486      7.452231
  H       0.861528     -0.157737      4.059897
  H       0.366998      1.540968      3.909104
  H       0.439737     -0.102097      6.499192
  H       1.482870      1.296811      6.139491
  H      -2.420433     -0.025910      8.706988
  H      -1.457467     -0.739651      7.407247
  H      -1.646520      2.219297      8.186958
  H      -0.238953      1.164281      8.473817
  C      -3.459500      3.850633      6.964088
  C      -4.078558      5.206539      6.629414
  O      -5.050186      5.069812      5.570751
  C      -4.742518      5.585929      4.350181
  O      -3.695602      6.159512      4.098355
  C      -5.884354      5.380149      3.390924
  N      -6.964971      4.782844      3.896133
  C      -8.034863      4.641639      3.086421
  N      -8.149913      5.046043      1.830950
  C      -7.046711      5.629594      1.280661
  C      -7.106336      6.034442     -0.074593
  C      -6.001453      6.589890     -0.681144
  C      -4.802505      6.764771      0.045993
  C      -4.715317      6.400301      1.374993
  C      -5.833069      5.822005      2.030945
  C      -1.440198     -1.210278      4.343233
  C      -1.868826     -1.721841      2.945009
  O      -2.404127     -0.710653      2.071565
  C      -3.387174      0.070313      2.578202
  O      -3.753172     -0.071343      3.785159
  C      -3.964299      1.023675      1.650762
  N      -5.128058      1.575511      2.095428
  C      -5.782529      2.411847      1.283370
  N      -5.412618      2.842255      0.083668
  C      -4.192239      2.395430     -0.354832
  C      -3.698623      2.918987     -1.570778
  C      -2.470713      2.517349     -2.067550
  C      -1.701888      1.580276     -1.354633
  C      -2.158727      1.052456     -0.154879
  C      -3.409949      1.438152      0.381206
  C      -4.233702     -0.414590      6.915235
  C      -5.134280     -0.011439      8.082679
  O      -5.758150      1.279247      7.862389
  C      -7.050709      1.277464      7.450688
  O      -7.685088      0.264939      7.200999
  C      -7.589484      2.678158      7.340714
  N      -6.938849      3.613801      8.028044
  C      -7.455901      4.863132      8.012165
  N      -8.554295      5.271805      7.404278
  C      -9.219911      4.336625      6.668412
  C     -10.390344      4.731008      5.975228
  C     -11.077490      3.819308      5.201980
  C     -10.612312      2.489096      5.085311
  C      -9.480332      2.069604      5.756421
  C      -8.763174      2.975978      6.578861
  H      -2.931867      3.988061      7.932523
  H      -4.259800      3.127674      7.161385
  H      -3.323727      5.946861      6.334005
  H      -4.640677      5.572112      7.499814
  H      -8.900797      4.139571      3.526834
  H      -8.040436      5.869939     -0.612023
  H      -6.045151      6.887350     -1.729987
  H      -3.931682      7.196971     -0.449116
  H      -3.795741      6.552773      1.932390
  H      -2.211890     -1.496049      5.070322
  H      -0.516085     -1.750703      4.617558
  H      -2.614497     -2.524368      3.058764
  H      -1.011981     -2.112546      2.381943
  H      -6.742679      2.777140      1.659249
  H      -4.318522      3.655538     -2.084492
  H      -2.096982      2.930030     -3.006108
  H      -0.731196      1.266943     -1.742508
  H      -1.540628      0.340931      0.384781
  H      -4.826450     -0.462457      5.990746
  H      -3.913979     -1.457361      7.116589
  H      -5.914850     -0.768352      8.237145
  H      -4.555281      0.117359      9.006652
  H      -6.900631      5.613302      8.583668
  H     -10.709753      5.769269      6.067603
  H     -11.974729      4.126080      4.662596
  H     -11.153970      1.784605      4.452709
  H      -9.138625      1.041544      5.667752
  N      -4.759793      2.059986      4.869165
  H      -5.335636      1.430747      5.428551
  H      -5.025178      1.882569      3.869963
  H      -5.034858      3.015355      5.114710
  N      -1.569964      3.251798      2.585527
  N      -1.950767      2.640533      3.448487
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.574064768643
  N      -2.533608      3.355851      5.972294
  Mo     -2.571156      1.512382      5.156409
  N      -3.054619      0.441019      6.739029
  C      -2.008021      0.181855      7.727790
  C      -1.072739      1.370034      7.810442
  N      -0.585912      1.752458      6.457978
  C      -0.134827      3.168113      6.441229
  C      -1.275310      4.072693      5.923863
  C       0.486526      0.847733      5.966521
  C       0.201420      0.636388      4.484171
  N      -1.190208      0.243727      4.410125
  H      -1.045555      4.387161      4.895371
  H      -1.327777      4.996885      6.521288
  H       0.737607      3.251487      5.781398
  H       0.188313      3.454528      7.454949
  H       0.867625     -0.129331      4.052637
  H       0.377102      1.573186      3.929415
  H       0.415621     -0.114914      6.490993
  H       1.480517      1.278904      6.169111
  H      -2.418112     -0.005443      8.736254
  H      -1.451859     -0.737452      7.446838
  H      -1.629895      2.228365      8.206422
  H      -0.219890      1.172061      8.483726
  C      -3.449510      3.860798      6.983030
  C      -4.065243      5.218622      6.650398
  O      -5.034256      5.085586      5.588254
  C      -4.727983      5.619276      4.374933
  O      -3.681853      6.197031      4.130734
  C      -5.865910      5.416997      3.408675
  N      -6.956582      4.835096      3.910379
  C      -8.022008      4.699190      3.094576
  N      -8.124628      5.093420      1.834293
  C      -7.010047      5.660153      1.288187
  C      -7.055162      6.052679     -0.071334
  C      -5.940776      6.592257     -0.674560
  C      -4.746047      6.763149      0.060443
  C      -4.672350      6.409905      1.393251
  C      -5.800267      5.847735      2.045831
  C      -1.432618     -1.186777      4.336560
  C      -1.856857     -1.705006      2.940254
  O      -2.412967     -0.705261      2.064942
  C      -3.394000      0.076536      2.577971
  O      -3.750148     -0.059155      3.786133
  C      -3.982579      1.022173      1.646263
  N      -5.133993      1.583902      2.108122
  C      -5.799442      2.417533      1.301651
  N      -5.450691      2.832628      0.090070
  C      -4.240806      2.374016     -0.366469
  C      -3.768460      2.881564     -1.597913
  C      -2.551183      2.471094     -2.112488
  C      -1.771654      1.539585     -1.403656
  C      -2.208010      1.025843     -0.190577
  C      -3.448175      1.421458      0.364474
  C      -4.217337     -0.418286      6.926602
  C      -5.135911     -0.017029      8.078663
  O      -5.759712      1.270684      7.845189
  C      -7.048084      1.261251      7.422005
  O      -7.682172      0.244390      7.192020
  C      -7.597067      2.659968      7.315387
  N      -6.952709      3.599332      8.004343
  C      -7.478823      4.845072      7.988699
  N      -8.579390      5.248111      7.379917
  C      -9.237331      4.307650      6.642567
  C     -10.410089      4.693048      5.948368
  C     -11.090364      3.776263      5.175008
  C     -10.615875      2.449449      5.058543
  C      -9.481312      2.038769      5.730286
  C      -8.771618      2.950498      6.553232
  H      -2.919366      3.995624      7.950359
  H      -4.251440      3.138757      7.177652
  H      -3.307341      5.957372      6.359477
  H      -4.629140      5.584477      7.519634
  H      -8.896171      4.211282      3.535117
  H      -7.986545      5.891085     -0.614558
  H      -5.973398      6.879861     -1.726672
  H      -3.867661      7.183340     -0.431903
  H      -3.755589      6.559464      1.956001
  H      -2.205804     -1.471489      5.062486
  H      -0.508011     -1.724003      4.615708
  H      -2.587962     -2.520447      3.057498
  H      -0.994978     -2.081678      2.375097
  H      -6.749107      2.794057      1.693471
  H      -4.395734      3.613999     -2.108696
  H      -2.193908      2.872175     -3.062589
  H      -0.808885      1.219737     -1.805991
  H      -1.583420      0.316481      0.344507
  H      -4.795981     -0.467106      5.993276
  H      -3.893940     -1.458497      7.134499
  H      -5.915142     -0.777570      8.221659
  H      -4.572540      0.115538      9.012258
  H      -6.928466      5.597901      8.562004
  H     -10.737337      5.729067      6.040119
  H     -11.989542      4.076640      4.634930
  H     -11.152601      1.740962      4.425977
  H      -9.130955      1.013331      5.643295
  N      -4.755423      2.065439      4.884147
  H      -5.338748      1.442525      5.443721
  H      -5.018361      1.885875      3.885303
  H      -5.027060      3.023658      5.123455
  N      -1.608869      3.271633      2.598508
  N      -1.968553      2.657243      3.468323
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.574778910080
  N      -2.540079      3.364705      5.984729
  Mo     -2.570983      1.520506      5.169434
  N      -3.050780      0.438998      6.748922
  C      -2.011583      0.187120      7.747143
  C      -1.077289      1.376107      7.823590
  N      -0.597175      1.755674      6.467318
  C      -0.140719      3.170332      6.448248
  C      -1.281270      4.081308      5.943035
  C       0.474287      0.849508      5.975869
  C       0.204959      0.664805      4.487896
  N      -1.185649      0.271757      4.393256
  H      -1.052105      4.407630      4.917701
  H      -1.333703      4.998255      6.551718
  H       0.726579      3.249708      5.781008
  H       0.192779      3.452340      7.459978
  H       0.875236     -0.092741      4.048169
  H       0.383332      1.611494      3.950937
  H       0.383550     -0.121110      6.482370
  H       1.468765      1.268003      6.202978
  H      -2.431394      0.012609      8.754007
  H      -1.456059     -0.736445      7.479418
  H      -1.632213      2.235971      8.219517
  H      -0.219732      1.180234      8.491612
  C      -3.460994      3.862120      6.995052
  C      -4.081732      5.216949      6.662824
  O      -5.042073      5.078767      5.592775
  C      -4.733268      5.628116      4.387144
  O      -3.692062      6.220043      4.156149
  C      -5.863611      5.429556      3.410911
  N      -6.964431      4.858788      3.903378
  C      -8.022973      4.730632      3.077495
  N      -8.109712      5.121160      1.814754
  C      -6.983717      5.675283      1.278329
  C      -7.011076      6.063001     -0.083290
  C      -5.885738      6.590177     -0.677080
  C      -4.697065      6.752694      0.069743
  C      -4.640306      6.403354      1.404337
  C      -5.780160      5.854550      2.047415
  C      -1.423227     -1.160911      4.325175
  C      -1.834122     -1.684335      2.928291
  O      -2.407418     -0.694932      2.051525
  C      -3.391409      0.083792      2.565663
  O      -3.746982     -0.049502      3.772135
  C      -3.987940      1.021444      1.629300
  N      -5.130770      1.592285      2.100520
  C      -5.802343      2.422153      1.294977
  N      -5.466728      2.823030      0.075028
  C      -4.264872      2.353519     -0.392391
  C      -3.807159      2.844940     -1.636303
  C      -2.598139      2.424956     -2.161894
  C      -1.812427      1.498659     -1.452831
  C      -2.234777      0.999427     -0.228994
  C      -3.466054      1.406036      0.338452
  C      -4.212151     -0.423559      6.927098
  C      -5.134230     -0.033418      8.079778
  O      -5.757956      1.256606      7.857409
  C      -7.050027      1.249799      7.444931
  O      -7.682704      0.235657      7.199874
  C      -7.597023      2.650263      7.337655
  N      -6.961044      3.587156      8.038433
  C      -7.491086      4.831482      8.025491
  N      -8.586654      5.235797      7.408538
  C      -9.235464      4.297023      6.659842
  C     -10.403735      4.682109      5.957845
  C     -11.075131      3.767053      5.174613
  C     -10.596405      2.441873      5.055957
  C      -9.466497      2.031517      5.735264
  C      -8.765581      2.941916      6.567555
  H      -2.933969      3.995895      7.964120
  H      -4.260119      3.134876      7.183223
  H      -3.325925      5.960437      6.378833
  H      -4.653992      5.578887      7.528441
  H      -8.905523      4.252652      3.512380
  H      -7.938248      5.907290     -0.635588
  H      -5.904732      6.873720     -1.730757
  H      -3.809681      7.163032     -0.415036
  H      -3.727644      6.546466      1.975950
  H      -2.200757     -1.445825      5.046238
  H      -0.498983     -1.694506      4.613038
  H      -2.549998     -2.513899      3.041999
  H      -0.963817     -2.043369      2.364280
  H      -6.744309      2.808698      1.695624
  H      -4.439063      3.573006     -2.147757
  H      -2.252127      2.813981     -3.121306
  H      -0.855919      1.171274     -1.864329
  H      -1.606914      0.292031      0.305212
  H      -4.785612     -0.465338      5.990043
  H      -3.886095     -1.464155      7.129948
  H      -5.913157     -0.795874      8.213428
  H      -4.574168      0.089832      9.016965
  H      -6.947816      5.581678      8.609307
  H     -10.735060      5.716813      6.051615
  H     -11.970764      4.067729      4.628547
  H     -11.126485      1.734630      4.416234
  H      -9.112038      1.007166      5.648360
  N      -4.755433      2.070267      4.880193
  H      -5.346028      1.452591      5.438305
  H      -5.012710      1.888270      3.880260
  H      -5.024931      3.031015      5.112619
  N      -1.644732      3.295871      2.609106
  N      -1.987768      2.676694      3.482362
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.575368772857
  N      -2.546208      3.373096      6.002111
  Mo     -2.573387      1.529423      5.183781
  N      -3.041608      0.437545      6.763595
  C      -2.006271      0.196723      7.767548
  C      -1.072594      1.387018      7.832559
  N      -0.603589      1.762348      6.470867
  C      -0.143375      3.175959      6.446175
  C      -1.288912      4.091473      5.961273
  C       0.465360      0.855364      5.975491
  C       0.203338      0.692429      4.484841
  N      -1.186038      0.298012      4.377509
  H      -1.067783      4.432293      4.938503
  H      -1.338736      5.000160      6.582809
  H       0.714083      3.252846      5.765877
  H       0.207366      3.454953      7.453068
  H       0.877139     -0.056664      4.035815
  H       0.380040      1.647373      3.962018
  H       0.360186     -0.121326      6.467621
  H       1.460924      1.262310      6.219656
  H      -2.431074      0.037189      8.774920
  H      -1.451018     -0.731573      7.515921
  H      -1.623973      2.248469      8.229623
  H      -0.208698      1.194293      8.493447
  C      -3.470875      3.861703      7.013571
  C      -4.094979      5.215012      6.684312
  O      -5.045124      5.076151      5.604581
  C      -4.731970      5.642043      4.407645
  O      -3.695240      6.247713      4.191473
  C      -5.852832      5.447238      3.420607
  N      -6.965052      4.891026      3.904343
  C      -8.017132      4.773131      3.068116
  N      -8.086196      5.159790      1.803470
  C      -6.948371      5.697834      1.275682
  C      -6.957830      6.081303     -0.087570
  C      -5.820517      6.593152     -0.671935
  C      -4.637233      6.743469      0.086080
  C      -4.597642      6.397531      1.422158
  C      -5.750599      5.865520      2.056084
  C      -1.419361     -1.136697      4.318217
  C      -1.820076     -1.665790      2.922179
  O      -2.412236     -0.686935      2.046049
  C      -3.399017      0.087388      2.561197
  O      -3.751576     -0.042870      3.767713
  C      -4.005137      1.018154      1.623905
  N      -5.141983      1.594652      2.103783
  C      -5.822166      2.418802      1.299854
  N      -5.501741      2.807102      0.072203
  C      -4.307411      2.330928     -0.407320
  C      -3.868296      2.807442     -1.663872
  C      -2.667325      2.381204     -2.202489
  C      -1.871664      1.462857     -1.494206
  C      -2.276206      0.977134     -0.258920
  C      -3.498688      1.390780      0.322828
  C      -4.199037     -0.429889      6.936530
  C      -5.127073     -0.045876      8.086768
  O      -5.752474      1.243921      7.862703
  C      -7.044770      1.234417      7.449638
  O      -7.677102      0.219326      7.206808
  C      -7.595751      2.632966      7.343113
  N      -6.970134      3.569051      8.054542
  C      -7.504524      4.811714      8.041161
  N      -8.593824      5.214623      7.413112
  C      -9.230888      4.277405      6.652179
  C     -10.390487      4.662841      5.936056
  C     -11.048485      3.749771      5.139273
  C     -10.565240      2.425945      5.021669
  C      -9.444428      2.015035      5.715297
  C      -8.756450      2.923911      6.560626
  H      -2.946810      3.991683      7.984713
  H      -4.267688      3.130091      7.195784
  H      -3.340637      5.963338      6.409308
  H      -4.675826      5.571340      7.546552
  H      -8.910144      4.308957      3.496654
  H      -7.881379      5.934598     -0.648422
  H      -5.825773      6.873319     -1.726729
  H      -3.740015      7.141179     -0.391222
  H      -3.688855      6.531748      2.002270
  H      -2.198300     -1.420857      5.037715
  H      -0.494934     -1.667181      4.612138
  H      -2.519711     -2.509681      3.033430
  H      -0.942807     -2.006437      2.357286
  H      -6.758502      2.810570      1.708655
  H      -4.508215      3.528753     -2.175012
  H      -2.335460      2.758784     -3.171493
  H      -0.921431      1.130263     -1.916180
  H      -1.641447      0.274739      0.273557
  H      -4.768095     -0.472624      5.996770
  H      -3.868756     -1.469445      7.139830
  H      -5.905627     -0.809651      8.213895
  H      -4.572827      0.075063      9.027639
  H      -6.972227      5.560313      8.637088
  H     -10.725685      5.696408      6.029441
  H     -11.937158      4.051039      4.582130
  H     -11.084793      1.720223      4.371639
  H      -9.086245      0.991855      5.629640
  N      -4.757505      2.073738      4.893341
  H      -5.349455      1.460639      5.455185
  H      -5.016300      1.888678      3.893280
  H      -5.023471      3.036571      5.121554
  N      -1.692534      3.319848      2.618803
  N      -2.016159      2.696119      3.496104
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.575860380442
  N      -2.554125      3.381869      6.013889
  Mo     -2.576838      1.541141      5.188081
  N      -3.035922      0.440693      6.768530
  C      -2.005563      0.211576      7.779240
  C      -1.071193      1.402936      7.834480
  N      -0.609852      1.773783      6.468825
  C      -0.147538      3.186307      6.436929
  C      -1.300191      4.104597      5.974070
  C       0.458196      0.866738      5.971328
  C       0.201940      0.719592      4.478875
  N      -1.185906      0.323365      4.361688
  H      -1.088948      4.461938      4.954474
  H      -1.348289      5.003874      6.609591
  H       0.698273      3.261684      5.741962
  H       0.222150      3.464335      7.437463
  H       0.880118     -0.021347      4.022673
  H       0.375349      1.681099      3.967031
  H       0.343154     -0.114072      6.453240
  H       1.454331      1.264840      6.228340
  H      -2.435687      0.067582      8.786821
  H      -1.450209     -0.721722      7.546733
  H      -1.619627      2.265825      8.232111
  H      -0.203255      1.212675      8.490738
  C      -3.481428      3.858786      7.028695
  C      -4.108843      5.212387      6.708123
  O      -5.049573      5.077899      5.619489
  C      -4.731305      5.661115      4.432164
  O      -3.697775      6.277967      4.231614
  C      -5.839555      5.467250      3.432492
  N      -6.963986      4.927338      3.906247
  C      -8.007237      4.817411      3.057049
  N      -8.054790      5.196736      1.789639
  C      -6.904018      5.715665      1.271474
  C      -6.891163      6.089823     -0.094348
  C      -5.739500      6.582437     -0.667288
  C      -4.563653      6.721211      0.104631
  C      -4.545496      6.383386      1.443205
  C      -5.714302      5.873082      2.066036
  C      -1.415929     -1.113125      4.311028
  C      -1.803017     -1.646540      2.913970
  O      -2.410555     -0.677072      2.038440
  C      -3.401560      0.091637      2.552151
  O      -3.755582     -0.036821      3.758043
  C      -4.013639      1.018190      1.615493
  N      -5.138811      1.608950      2.106298
  C      -5.822785      2.432200      1.304800
  N      -5.517144      2.805640      0.068932
  C      -4.335280      2.314146     -0.424880
  C      -3.913820      2.771228     -1.694677
  C      -2.724791      2.329540     -2.247445
  C      -1.924210      1.414888     -1.540028
  C      -2.312245      0.946965     -0.292555
  C      -3.522263      1.376197      0.303972
  C      -4.190039     -0.431063      6.936871
  C      -5.122916     -0.055327      8.087146
  O      -5.753644      1.233082      7.865518
  C      -7.048342      1.219869      7.458673
  O      -7.679381      0.203061      7.218478
  C      -7.605025      2.615206      7.356486
  N      -6.988206      3.550111      8.077072
  C      -7.530040      4.789808      8.069609
  N      -8.617312      5.190068      7.437071
  C      -9.244706      4.255411      6.665468
  C     -10.401494      4.639947      5.944312
  C     -11.048386      3.729130      5.135895
  C     -10.556500      2.408940      5.011457
  C      -9.438899      1.998745      5.710594
  C      -8.762477      2.904971      6.568219
  H      -2.959398      3.982235      8.001715
  H      -4.275472      3.122919      7.204850
  H      -3.356030      5.965989      6.443429
  H      -4.696724      5.559931      7.569181
  H      -8.911745      4.368153      3.477281
  H      -7.809310      5.951391     -0.665997
  H      -5.727586      6.855632     -1.723836
  H      -3.654855      7.102650     -0.363931
  H      -3.642285      6.508899      2.033938
  H      -2.198113     -1.395934      5.027013
  H      -0.492733     -1.641669      4.613178
  H      -2.486531     -2.504379      3.020023
  H      -0.917542     -1.968648      2.350853
  H      -6.748656      2.837809      1.723966
  H      -4.557645      3.489185     -2.205440
  H      -2.406134      2.692026     -3.226558
  H      -0.983315      1.070042     -1.972989
  H      -1.674221      0.246289      0.238205
  H      -4.757503     -0.474396      5.996167
  H      -3.856180     -1.470081      7.138793
  H      -5.899783     -0.821669      8.208628
  H      -4.572333      0.063010      9.030181
  H      -7.005604      5.537640      8.673333
  H     -10.743240      5.670874      6.042802
  H     -11.934647      4.029722      4.574569
  H     -11.066949      1.705457      4.351878
  H      -9.074086      0.978396      5.619708
  N      -4.759116      2.078014      4.890984
  H      -5.352392      1.469383      5.456215
  H      -5.016203      1.887677      3.891279
  H      -5.023247      3.042890      5.112370
  N      -1.733057      3.341847      2.622292
  N      -2.040849      2.714555      3.502759
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576253495137
  N      -2.565726      3.386633      6.031967
  Mo     -2.582720      1.550850      5.196564
  N      -3.027516      0.442273      6.776856
  C      -1.998886      0.223688      7.790765
  C      -1.064337      1.416377      7.835990
  N      -0.614570      1.785255      6.466178
  C      -0.153537      3.197623      6.427362
  C      -1.316755      4.116817      5.992008
  C       0.453429      0.880659      5.963352
  C       0.196263      0.745696      4.470575
  N      -1.190292      0.346108      4.349891
  H      -1.118791      4.493036      4.976241
  H      -1.363574      5.005164      6.642920
  H       0.676909      3.274100      5.714275
  H       0.238918      3.474494      7.419678
  H       0.877975      0.013172      4.005937
  H       0.363275      1.712874      3.967359
  H       0.335887     -0.103383      6.438226
  H       1.450098      1.274091      6.225921
  H      -2.430090      0.092018      8.799727
  H      -1.443450     -0.713262      7.573488
  H      -1.609737      2.279335      8.237339
  H      -0.191076      1.228192      8.485541
  C      -3.496372      3.851840      7.048871
  C      -4.127439      5.205498      6.735972
  O      -5.056438      5.076441      5.636594
  C      -4.731417      5.677078      4.459774
  O      -3.703140      6.308700      4.278482
  C      -5.826967      5.487043      3.446555
  N      -6.963397      4.962480      3.908562
  C      -7.997350      4.862847      3.045965
  N      -8.023828      5.239418      1.777589
  C      -6.860655      5.740902      1.270996
  C      -6.825945      6.110602     -0.095468
  C      -5.659975      6.584088     -0.655515
  C      -4.490894      6.705420      0.129539
  C      -4.493749      6.371454      1.469217
  C      -5.678706      5.883917      2.079705
  C      -1.415429     -1.092113      4.306650
  C      -1.791254     -1.629585      2.909041
  O      -2.417087     -0.670616      2.035263
  C      -3.412680      0.090333      2.549266
  O      -3.763034     -0.036052      3.756695
  C      -4.033951      1.012829      1.615729
  N      -5.154810      1.605376      2.115139
  C      -5.849668      2.421533      1.316291
  N      -5.561584      2.784417      0.073209
  C      -4.386322      2.290390     -0.432902
  C      -3.985466      2.733750     -1.713925
  C      -2.803495      2.288852     -2.279644
  C      -1.989890      1.385114     -1.573407
  C      -2.358234      0.930021     -0.315079
  C      -3.560647      1.362039      0.294560
  C      -4.177450     -0.434230      6.944381
  C      -5.113599     -0.063342      8.093901
  O      -5.745919      1.224302      7.870784
  C      -7.041338      1.209204      7.466390
  O      -7.672750      0.191399      7.231147
  C      -7.599225      2.602380      7.359068
  N      -6.995839      3.538181      8.089516
  C      -7.543653      4.775540      8.078202
  N      -8.623516      5.171699      7.430869
  C      -9.235887      4.237036      6.648059
  C     -10.383111      4.618506      5.910233
  C     -11.013723      3.706252      5.090580
  C     -10.515494      2.387758      4.972510
  C      -9.407802      1.980348      5.688743
  C      -8.747434      2.888435      6.556385
  H      -2.977545      3.969437      8.024411
  H      -4.287993      3.111905      7.218666
  H      -3.375833      5.964658      6.484058
  H      -4.724316      5.542849      7.594701
  H      -8.912962      4.426704      3.455472
  H      -7.738863      5.983609     -0.677910
  H      -5.631152      6.853888     -1.712564
  H      -3.570353      7.069549     -0.329661
  H      -3.595442      6.483684      2.070043
  H      -2.198843     -1.375260      5.020554
  H      -0.492153     -1.617589      4.614762
  H      -2.456318     -2.502350      3.011594
  H      -0.898339     -1.931674      2.346463
  H      -6.770279      2.830057      1.744333
  H      -4.639327      3.443180     -2.223728
  H      -2.500555      2.640591     -3.267564
  H      -1.054369      1.037874     -2.015950
  H      -1.709854      0.237890      0.214143
  H      -4.745810     -0.479790      6.004349
  H      -3.840194     -1.472443      7.145690
  H      -5.890378     -0.830413      8.211155
  H      -4.566209      0.054096      9.038701
  H      -7.032867      5.524202      8.692298
  H     -10.730332      5.647882      6.004999
  H     -11.892451      4.004189      4.516208
  H     -11.013212      1.683292      4.304361
  H      -9.038691      0.961029      5.602549
  N      -4.764578      2.076189      4.903475
  H      -5.355185      1.469492      5.473795
  H      -5.022975      1.882913      3.903885
  H      -5.027422      3.041963      5.122190
  N      -1.782844      3.362893      2.628763
  N      -2.072223      2.731837      3.512690
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.575783454414
  N      -2.578811      3.399393      6.056177
  Mo     -2.592722      1.568858      5.212601
  N      -3.013977      0.450538      6.790552
  C      -1.981153      0.241180      7.800463
  C      -1.048919      1.437829      7.835967
  N      -0.616517      1.808520      6.460726
  C      -0.159965      3.221273      6.417069
  C      -1.336626      4.138863      6.012138
  C       0.450687      0.909558      5.946218
  C       0.184824      0.783338      4.455571
  N      -1.199198      0.378395      4.341059
  H      -1.154868      4.532300      4.998500
  H      -1.382476      5.017356      6.678041
  H       0.653200      3.301265      5.683805
  H       0.255864      3.496513      7.401610
  H       0.868548      0.058621      3.980076
  H       0.340568      1.755323      3.959235
  H       0.338331     -0.076917      6.414022
  H       1.446023      1.302589      6.206203
  H      -2.407249      0.114072      8.811451
  H      -1.424521     -0.695465      7.587816
  H      -1.591914      2.298336      8.245265
  H      -0.166769      1.251566      8.474868
  C      -3.509569      3.856077      7.077180
  C      -4.141213      5.212461      6.773794
  O      -5.057516      5.095625      5.662118
  C      -4.714347      5.710814      4.497095
  O      -3.680558      6.340290      4.340110
  C      -5.796854      5.543805      3.462479
  N      -6.963998      5.052610      3.905360
  C      -7.984756      4.978913      3.018191
  N      -7.969101      5.349222      1.742425
  C      -6.774488      5.814379      1.255180
  C      -6.694111      6.173568     -0.118510
  C      -5.496013      6.612230     -0.655665
  C      -4.339952      6.709549      0.160207
  C      -4.386326      6.383473      1.506497
  C      -5.604627      5.930725      2.093066
  C      -1.416780     -1.061865      4.304405
  C      -1.792789     -1.604256      2.909466
  O      -2.442388     -0.654205      2.039157
  C      -3.439203      0.099834      2.559832
  O      -3.777659     -0.026924      3.771258
  C      -4.075978      1.016901      1.630702
  N      -5.182673      1.622960      2.150644
  C      -5.889990      2.431651      1.355878
  N      -5.630222      2.769196      0.092891
  C      -4.471631      2.257621     -0.440362
  C      -4.102071      2.666498     -1.751186
  C      -2.937261      2.202607     -2.343675
  C      -2.110324      1.313577     -1.635568
  C      -2.448445      0.890471     -0.349650
  C      -3.632449      1.342104      0.287307
  C      -4.154762     -0.436938      6.961706
  C      -5.095044     -0.082220      8.116053
  O      -5.741153      1.199773      7.898741
  C      -7.037522      1.168770      7.497607
  O      -7.657840      0.141496      7.266842
  C      -7.607786      2.556925      7.375923
  N      -7.022881      3.504670      8.112685
  C      -7.580755      4.738649      8.084492
  N      -8.652311      5.121501      7.412917
  C      -9.244343      4.175593      6.622069
  C     -10.379181      4.544023      5.854691
  C     -10.986541      3.619202      5.022623
  C     -10.478244      2.300665      4.923336
  C      -9.382938      1.905367      5.669448
  C      -8.745262      2.827377      6.548237
  H      -2.991363      3.967875      8.054079
  H      -4.299949      3.113932      7.241962
  H      -3.387472      5.976836      6.537230
  H      -4.746785      5.538828      7.631802
  H      -8.928440      4.573585      3.412999
  H      -7.597992      6.065623     -0.724417
  H      -5.431434      6.872337     -1.718447
  H      -3.394134      7.045964     -0.281501
  H      -3.497717      6.476029      2.130369
  H      -2.196567     -1.347518      5.021172
  H      -0.490071     -1.582613      4.611601
  H      -2.441600     -2.491919      3.015528
  H      -0.896096     -1.888774      2.342291
  H      -6.795927      2.856313      1.805952
  H      -4.765653      3.363223     -2.263776
  H      -2.658517      2.527327     -3.354714
  H      -1.188898      0.950779     -2.099614
  H      -1.790792      0.206693      0.178816
  H      -4.726862     -0.484324      6.024904
  H      -3.805552     -1.473227      7.156665
  H      -5.865163     -0.857636      8.227162
  H      -4.550351      0.035236      9.062269
  H      -7.085958      5.497141      8.703708
  H     -10.734950      5.573213      5.936092
  H     -11.855227      3.906758      4.424668
  H     -10.957862      1.586562      4.245433
  H      -9.005918      0.886135      5.595457
  N      -4.778580      2.079018      4.933772
  H      -5.362406      1.472953      5.510430
  H      -5.043170      1.881338      3.936849
  H      -5.041780      3.044852      5.151047
  N      -1.850573      3.389780      2.635363
  N      -2.113480      2.755238      3.527002
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576466028061
  N      -2.588168      3.405990      6.065831
  Mo     -2.600308      1.579738      5.212978
  N      -3.014600      0.451189      6.789701
  C      -1.988354      0.253194      7.808829
  C      -1.052822      1.448429      7.834904
  N      -0.626892      1.812516      6.455937
  C      -0.164677      3.223474      6.401009
  C      -1.347277      4.148747      6.025290
  C       0.437489      0.909208      5.941274
  C       0.177313      0.800278      4.449305
  N      -1.207079      0.399158      4.323559
  H      -1.175025      4.563794      5.017535
  H      -1.389547      5.013967      6.709664
  H       0.630635      3.297653      5.646432
  H       0.279232      3.497611      7.374837
  H       0.862944      0.082045      3.967127
  H       0.333485      1.778330      3.964693
  H       0.312588     -0.080708      6.399839
  H       1.434644      1.289834      6.213892
  H      -2.421696      0.144264      8.819798
  H      -1.433390     -0.690181      7.618086
  H      -1.590253      2.312437      8.245319
  H      -0.167487      1.261667      8.469140
  C      -3.525211      3.854390      7.084719
  C      -4.158481      5.209280      6.785805
  O      -5.061686      5.093691      5.662507
  C      -4.718052      5.735332      4.510140
  O      -3.696286      6.392750      4.370992
  C      -5.782555      5.554083      3.460954
  N      -6.948004      5.062633      3.888852
  C      -7.959165      4.987205      2.992139
  N      -7.934737      5.356607      1.722860
  C      -6.740241      5.821566      1.251185
  C      -6.650687      6.182074     -0.114302
  C      -5.452494      6.623452     -0.633970
  C      -4.304862      6.720417      0.191063
  C      -4.358811      6.388480      1.528305
  C      -5.579337      5.937353      2.098175
  C      -1.424625     -1.042718      4.298193
  C      -1.779639     -1.592491      2.901464
  O      -2.443422     -0.655759      2.026397
  C      -3.445906      0.095253      2.539796
  O      -3.788995     -0.024202      3.751972
  C      -4.082739      1.005004      1.602929
  N      -5.181512      1.618681      2.115646
  C      -5.885018      2.425707      1.315650
  N      -5.630142      2.754873      0.053949
  C      -4.480017      2.235041     -0.472663
  C      -4.115824      2.635970     -1.779606
  C      -2.955508      2.170791     -2.360798
  C      -2.128875      1.285800     -1.646523
  C      -2.463937      0.867217     -0.366275
  C      -3.642797      1.321755      0.261136
  C      -4.153395     -0.437554      6.958961
  C      -5.087666     -0.088662      8.117409
  O      -5.738637      1.192330      7.905088
  C      -7.043346      1.162622      7.530369
  O      -7.674860      0.138298      7.329092
  C      -7.611465      2.548370      7.405002
  N      -7.023888      3.495508      8.130833
  C      -7.580897      4.727171      8.093146
  N      -8.650566      5.106980      7.416880
  C      -9.242173      4.161438      6.633690
  C     -10.371569      4.526712      5.857088
  C     -10.977033      3.602307      5.033591
  C     -10.473422      2.287533      4.953636
  C      -9.383420      1.894797      5.708966
  C      -8.747139      2.816472      6.576649
  H      -3.012416      3.961174      8.065167
  H      -4.314975      3.109334      7.241252
  H      -3.405614      5.978311      6.562901
  H      -4.775017      5.526528      7.639551
  H      -8.902855      4.584119      3.374227
  H      -7.547590      6.072748     -0.728351
  H      -5.380350      6.882863     -1.691507
  H      -3.358532      7.056560     -0.238352
  H      -3.474460      6.475532      2.156806
  H      -2.212557     -1.323148      5.007368
  H      -0.502054     -1.562914      4.620940
  H      -2.408693     -2.495310      3.001040
  H      -0.872117     -1.856676      2.340848
  H      -6.782924      2.858013      1.759970
  H      -4.780013      3.328247     -2.299349
  H      -2.679681      2.492072     -3.366798
  H      -1.210386      0.922353     -2.100801
  H      -1.806401      0.187123      0.167375
  H      -4.729150     -0.482004      6.024024
  H      -3.803219     -1.474203      7.150718
  H      -5.854399     -0.865044      8.230392
  H      -4.538732      0.026951      9.060255
  H      -7.087129      5.486434      8.707361
  H     -10.724490      5.553416      5.924432
  H     -11.841880      3.887583      4.428692
  H     -10.952434      1.574401      4.283474
  H      -9.007629      0.878837      5.648024
  N      -4.782685      2.085783      4.921158
  H      -5.372978      1.485520      5.498882
  H      -5.041332      1.885991      3.922261
  H      -5.040769      3.054977      5.131800
  N      -1.901949      3.404020      2.630723
  N      -2.141041      2.768839      3.529033
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.571571890906
  N      -2.568763      3.412783      6.059055
  Mo     -2.578841      1.592169      5.198071
  N      -3.025485      0.456284      6.761282
  C      -2.016929      0.251616      7.799179
  C      -1.076166      1.439602      7.843195
  N      -0.628221      1.801125      6.472645
  C      -0.152051      3.209090      6.422499
  C      -1.320149      4.147129      6.037169
  C       0.435557      0.888210      5.973196
  C       0.196182      0.786921      4.472699
  N      -1.194318      0.400311      4.322748
  H      -1.132672      4.566741      5.034853
  H      -1.362708      5.007094      6.725763
  H       0.647992      3.275672      5.674641
  H       0.287820      3.478328      7.397099
  H       0.879557      0.063913      3.999987
  H       0.373196      1.764199      3.991281
  H       0.290271     -0.102502      6.431029
  H       1.437260      1.258264      6.264697
  H      -2.468162      0.143545      8.803481
  H      -1.462942     -0.693727      7.616351
  H      -1.613157      2.306718      8.246775
  H      -0.204074      1.246062      8.489069
  C      -3.514703      3.863676      7.066421
  C      -4.148631      5.215478      6.758845
  O      -5.064718      5.092001      5.648794
  C      -4.748339      5.717587      4.487252
  O      -3.733785      6.364614      4.314481
  C      -5.834874      5.520880      3.475667
  N      -6.979105      5.042447      3.950826
  C      -8.015260      4.964832      3.102948
  N      -8.036061      5.325209      1.843861
  C      -6.865775      5.777797      1.326454
  C      -6.830615      6.133481     -0.027328
  C      -5.661118      6.565448     -0.594886
  C      -4.485234      6.647532      0.165246
  C      -4.484868      6.317163      1.490152
  C      -5.678751      5.885767      2.112539
  C      -1.426850     -1.039257      4.299796
  C      -1.765299     -1.596181      2.901667
  O      -2.399665     -0.667244      2.010740
  C      -3.397370      0.104825      2.499225
  O      -3.765715      0.005092      3.699980
  C      -3.985039      1.031243      1.555011
  N      -5.047891      1.734833      2.083774
  C      -5.697060      2.607533      1.306748
  N      -5.412056      2.924353      0.058704
  C      -4.293792      2.298975     -0.488312
  C      -3.896014      2.671812     -1.784699
  C      -2.771674      2.091717     -2.397596
  C      -2.013213      1.121724     -1.721067
  C      -2.379586      0.735642     -0.445185
  C      -3.523555      1.305448      0.212486
  C      -4.170148     -0.432756      6.904855
  C      -5.113377     -0.090135      8.055640
  O      -5.760746      1.193848      7.846757
  C      -7.064975      1.173236      7.471568
  O      -7.703101      0.156097      7.262872
  C      -7.628861      2.565258      7.378325
  N      -7.032079      3.493841      8.115633
  C      -7.593300      4.728862      8.126193
  N      -8.679719      5.127558      7.495312
  C      -9.280767      4.201187      6.701292
  C     -10.430763      4.586765      5.978162
  C     -11.043051      3.682619      5.143890
  C     -10.524046      2.368269      4.996349
  C      -9.417365      1.955429      5.703538
  C      -8.775885      2.855789      6.583684
  H      -3.007790      3.974910      8.048291
  H      -4.304514      3.118838      7.221306
  H      -3.400593      5.979411      6.524268
  H      -4.757837      5.539423      7.611412
  H      -8.939619      4.569979      3.519950
  H      -7.747411      6.032041     -0.592357
  H      -5.633912      6.826956     -1.641062
  H      -3.562506      6.972399     -0.303000
  H      -3.577871      6.387684      2.067339
  H      -2.227301     -1.304758      4.998281
  H      -0.516703     -1.567464      4.640126
  H      -2.401423     -2.482157      2.996241
  H      -0.858735     -1.875811      2.355893
  H      -6.570615      3.122214      1.765464
  H      -4.508449      3.429600     -2.277363
  H      -2.472404      2.388462     -3.398134
  H      -1.123204      0.664155     -2.202395
  H      -1.775914     -0.009508      0.059417
  H      -4.733367     -0.467453      5.959019
  H      -3.828572     -1.472260      7.092663
  H      -5.881638     -0.867650      8.157571
  H      -4.572137      0.020492      9.005687
  H      -7.088045      5.471921      8.746580
  H     -10.794937      5.612920      6.096005
  H     -11.923783      3.983137      4.581410
  H     -11.007777      1.671858      4.316577
  H      -9.031185      0.940326      5.594390
  N      -4.752370      2.111846      4.867273
  H      -5.359629      1.516176      5.432896
  H      -4.992130      1.918136      3.861549
  H      -5.005970      3.082139      5.075045
  N      -1.841525      3.420994      2.633696
  N      -2.093271      2.786825      3.522171
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576584451625
  N      -2.583190      3.408886      6.069474
  Mo     -2.590339      1.586769      5.213130
  N      -3.011094      0.453836      6.782383
  C      -1.990820      0.258361      7.808821
  C      -1.056544      1.453892      7.840465
  N      -0.624519      1.816566      6.464420
  C      -0.161028      3.226463      6.408011
  C      -1.341888      4.152333      6.035178
  C       0.440526      0.911897      5.955298
  C       0.186832      0.803949      4.459485
  N      -1.199648      0.405713      4.326794
  H      -1.167617      4.571985      5.030696
  H      -1.385254      5.012196      6.723672
  H       0.629299      3.298971      5.650535
  H       0.286395      3.501219      7.377754
  H       0.872111      0.084989      3.980273
  H       0.349143      1.781452      3.975395
  H       0.309968     -0.077788      6.414853
  H       1.439514      1.291271      6.232956
  H      -2.429995      0.148427      8.817239
  H      -1.432921     -0.682943      7.620066
  H      -1.595492      2.317617      8.248201
  H      -0.175323      1.266974      8.478362
  C      -3.523382      3.858349      7.083818
  C      -4.162130      5.211202      6.779538
  O      -5.072777      5.093605      5.663949
  C      -4.736473      5.729907      4.510370
  O      -3.715447      6.380493      4.365619
  C      -5.804893      5.551736      3.467182
  N      -6.968415      5.069059      3.900069
  C      -7.977286      4.991836      3.003570
  N      -7.953349      5.352710      1.730898
  C      -6.761141      5.810132      1.256102
  C      -6.671986      6.162872     -0.112103
  C      -5.476507      6.597458     -0.634811
  C      -4.327996      6.686650      0.185748
  C      -4.381764      6.361830      1.526500
  C      -5.601496      5.923835      2.101460
  C      -1.418703     -1.035543      4.301929
  C      -1.766104     -1.588100      2.904694
  O      -2.424775     -0.657797      2.026320
  C      -3.428617      0.095886      2.533253
  O      -3.776559     -0.018208      3.740138
  C      -4.062155      1.004812      1.595886
  N      -5.151386      1.632946      2.117059
  C      -5.849821      2.453637      1.327613
  N      -5.598293      2.784418      0.070855
  C      -4.459155      2.244035     -0.466085
  C      -4.099322      2.640193     -1.771363
  C      -2.951962      2.150586     -2.368508
  C      -2.133750      1.244825     -1.671953
  C      -2.464402      0.831141     -0.392176
  C      -3.629488      1.312208      0.251779
  C      -4.148872     -0.441080      6.940133
  C      -5.095016     -0.103522      8.094329
  O      -5.744939      1.178802      7.885010
  C      -7.046717      1.151518      7.501360
  O      -7.676192      0.127052      7.282099
  C      -7.615119      2.543603      7.395179
  N      -7.033546      3.481620      8.148283
  C      -7.594170      4.717614      8.139648
  N      -8.663427      5.110719      7.471577
  C      -9.248939      4.175794      6.662299
  C     -10.379448      4.556460      5.898170
  C     -10.977836      3.642883      5.047941
  C     -10.466720      2.323293      4.928848
  C      -9.378642      1.914961      5.675046
  C      -8.748265      2.826155      6.568617
  H      -3.011788      3.971731      8.063232
  H      -4.309779      3.111186      7.243093
  H      -3.413073      5.978211      6.548785
  H      -4.773237      5.532221      7.633482
  H      -8.918880      4.594823      3.388117
  H      -7.568627      6.056353     -0.723525
  H      -5.407199      6.857657     -1.691516
  H      -3.383523      7.014666     -0.246779
  H      -3.496225      6.441600      2.152232
  H      -2.211396     -1.312467      5.006391
  H      -0.499639     -1.556164      4.631078
  H      -2.393571     -2.486865      3.002503
  H      -0.858347     -1.853060      2.347887
  H      -6.738320      2.901362      1.779910
  H      -4.757383      3.345238     -2.279994
  H      -2.680127      2.467759     -3.374271
  H      -1.225702      0.860885     -2.139750
  H      -1.814044      0.134618      0.127483
  H      -4.717140     -0.480678      5.998816
  H      -3.797976     -1.478579      7.126956
  H      -5.862379     -0.884045      8.193288
  H      -4.555656      0.007171      9.046219
  H      -7.103451      5.467651      8.773727
  H     -10.739812      5.586006      5.997140
  H     -11.843641      3.939550      4.453425
  H     -10.941168      1.618662      4.238340
  H      -9.001648      0.894508      5.588395
  N      -4.771071      2.089887      4.907933
  H      -5.363643      1.491704      5.484255
  H      -5.023129      1.888910      3.907545
  H      -5.030452      3.059111      5.114739
  N      -1.885486      3.412821      2.638377
  N      -2.127958      2.777569      3.532719
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.569960110491
  N      -2.589062      3.421981      6.092276
  Mo     -2.595883      1.601922      5.229099
  N      -3.020331      0.460628      6.792922
  C      -1.996252      0.257726      7.817623
  C      -1.062754      1.450040      7.852098
  N      -0.631174      1.820798      6.477280
  C      -0.168019      3.233062      6.429470
  C      -1.347068      4.166897      6.063838
  C       0.433518      0.916245      5.963025
  C       0.180134      0.818491      4.468716
  N      -1.204476      0.418926      4.334173
  H      -1.170618      4.594490      5.064337
  H      -1.392688      5.023223      6.757567
  H       0.621892      3.308427      5.673258
  H       0.280524      3.497503      7.402225
  H       0.864070      0.100909      3.984149
  H       0.343945      1.800513      3.991357
  H       0.305549     -0.077132      6.418159
  H       1.429365      1.296369      6.240621
  H      -2.433592      0.142275      8.825946
  H      -1.441013     -0.683931      7.621677
  H      -1.600579      2.313620      8.263012
  H      -0.180295      1.259318      8.488843
  C      -3.537667      3.860750      7.104263
  C      -4.170962      5.214799      6.810732
  O      -5.070605      5.094918      5.682865
  C      -4.719721      5.736944      4.532528
  O      -3.695515      6.394445      4.398620
  C      -5.780033      5.559982      3.478219
  N      -6.958706      5.086351      3.907375
  C      -7.959432      5.012323      2.999229
  N      -7.909028      5.364859      1.711008
  C      -6.697740      5.813248      1.242728
  C      -6.575896      6.154121     -0.138576
  C      -5.359532      6.576818     -0.656387
  C      -4.225018      6.674777      0.187242
  C      -4.312546      6.364259      1.541416
  C      -5.550140      5.929592      2.106969
  C      -1.420698     -1.021698      4.287799
  C      -1.768882     -1.557529      2.886455
  O      -2.437739     -0.618284      2.013276
  C      -3.441722      0.126220      2.534851
  O      -3.778032      0.005395      3.753112
  C      -4.089568      1.031763      1.598792
  N      -5.186868      1.644405      2.132655
  C      -5.911413      2.438544      1.333086
  N      -5.680524      2.747881      0.044939
  C      -4.528883      2.226539     -0.502129
  C      -4.190779      2.600002     -1.841372
  C      -3.032123      2.131266     -2.449793
  C      -2.180958      1.270114     -1.728559
  C      -2.492022      0.878275     -0.415727
  C      -3.669343      1.334891      0.236473
  C      -4.153967     -0.437804      6.946843
  C      -5.087089     -0.087757      8.094921
  O      -5.750109      1.180553      7.876783
  C      -7.056224      1.150138      7.520949
  O      -7.694027      0.139803      7.337561
  C      -7.616762      2.524603      7.400042
  N      -7.027749      3.453204      8.119064
  C      -7.580642      4.672556      8.082917
  N      -8.644014      5.056528      7.409500
  C      -9.234303      4.124708      6.630688
  C     -10.356273      4.490743      5.853936
  C     -10.968344      3.584904      5.048712
  C     -10.478116      2.288698      4.984492
  C      -9.390869      1.895703      5.733755
  C      -8.749141      2.797506      6.582940
  H      -3.034377      3.961571      8.091371
  H      -4.328374      3.111625      7.246494
  H      -3.419650      5.985615      6.594644
  H      -4.790144      5.527383      7.663202
  H      -8.914312      4.621594      3.383096
  H      -7.463226      6.044054     -0.766159
  H      -5.263352      6.822470     -1.725583
  H      -3.263097      6.996332     -0.238553
  H      -3.439249      6.452868      2.185681
  H      -2.212318     -1.312057      4.989405
  H      -0.498683     -1.541998      4.609294
  H      -2.392609     -2.467499      2.981326
  H      -0.856744     -1.811331      2.324593
  H      -6.810865      2.865868      1.793428
  H      -4.875201      3.274229     -2.364251
  H      -2.777580      2.430448     -3.483820
  H      -1.264009      0.903918     -2.202250
  H      -1.817582      0.213563      0.121194
  H      -4.721938     -0.485007      6.007809
  H      -3.801150     -1.469283      7.139991
  H      -5.841036     -0.869060      8.223226
  H      -4.534179      0.045905      9.026998
  H      -7.095898      5.418188      8.703721
  H     -10.698396      5.503429      5.909868
  H     -11.828905      3.872145      4.447086
  H     -10.963674      1.589924      4.331413
  H      -9.023225      0.894585      5.685635
  N      -4.775885      2.117456      4.930949
  H      -5.373906      1.519756      5.505237
  H      -5.026971      1.924217      3.929388
  H      -5.028450      3.088373      5.142850
  N      -1.876082      3.439748      2.651133
  N      -2.119138      2.804242      3.544306
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576975896521
  N      -2.587402      3.411541      6.085469
  Mo     -2.593512      1.592445      5.224028
  N      -3.007915      0.454425      6.788989
  C      -1.982823      0.255989      7.810282
  C      -1.049683      1.452864      7.842351
  N      -0.623128      1.822144      6.465662
  C      -0.163526      3.233573      6.413645
  C      -1.348429      4.159374      6.053223
  C       0.442540      0.921654      5.948531
  C       0.182193      0.814467      4.454856
  N      -1.203502      0.413024      4.328969
  H      -1.178348      4.587752      5.051538
  H      -1.393127      5.014036      6.749251
  H       0.620980      3.310817      5.650741
  H       0.290061      3.503879      7.382240
  H       0.866983      0.096741      3.970890
  H       0.340188      1.793050      3.971804
  H       0.319950     -0.068942      6.406780
  H       1.439977      1.305602      6.219765
  H      -2.417558      0.140984      8.819422
  H      -1.425232     -0.683848      7.614579
  H      -1.588499      2.314577      8.255406
  H      -0.165089      1.264693      8.476752
  C      -3.531867      3.857456      7.098012
  C      -4.166163      5.211346      6.795522
  O      -5.064042      5.096635      5.667906
  C      -4.713956      5.734656      4.518092
  O      -3.689934      6.385035      4.382955
  C      -5.777826      5.563674      3.467202
  N      -6.954644      5.098322      3.898677
  C      -7.964699      5.037932      3.003279
  N      -7.930475      5.400531      1.732450
  C      -6.725299      5.838604      1.257798
  C      -6.626455      6.191565     -0.108803
  C      -5.418985      6.606592     -0.632451
  C      -4.270541      6.682012      0.189257
  C      -4.333831      6.357940      1.528884
  C      -5.563741      5.934869      2.102435
  C      -1.418952     -1.028920      4.294775
  C      -1.769785     -1.576126      2.897067
  O      -2.440466     -0.645068      2.023818
  C      -3.444517      0.103153      2.539336
  O      -3.781077     -0.013988      3.750821
  C      -4.084277      1.014792      1.606982
  N      -5.169570      1.647817      2.136957
  C      -5.874596      2.464177      1.347750
  N      -5.635117      2.782336      0.079388
  C      -4.499803      2.238024     -0.466474
  C      -4.152148      2.621185     -1.784229
  C      -3.007596      2.131460     -2.387116
  C      -2.180101      1.239152     -1.683407
  C      -2.499342      0.837687     -0.391844
  C      -3.661717      1.316890      0.256045
  C      -4.143798     -0.440721      6.950148
  C      -5.084938     -0.098437      8.103755
  O      -5.741257      1.178045      7.886379
  C      -7.047588      1.144150      7.518992
  O      -7.680085      0.117943      7.326205
  C      -7.616406      2.531889      7.390250
  N      -7.031495      3.480139      8.119124
  C      -7.589861      4.713244      8.082226
  N      -8.657354      5.094562      7.404081
  C      -9.245641      4.147936      6.618234
  C     -10.372657      4.514663      5.840899
  C     -10.976037      3.588727      5.017256
  C     -10.471558      2.270173      4.935947
  C      -9.384172      1.875672      5.691562
  C      -8.750279      2.799982      6.560584
  H      -3.025882      3.965990      8.081978
  H      -4.321046      3.110006      7.248649
  H      -3.412992      5.981149      6.577678
  H      -4.787748      5.526546      7.646317
  H      -8.917428      4.655575      3.387777
  H      -7.524442      6.098047     -0.720210
  H      -5.341105      6.863313     -1.689775
  H      -3.317339      6.996894     -0.243199
  H      -3.448963      6.428021      2.155431
  H      -2.208860     -1.313527      5.000087
  H      -0.496493     -1.548150      4.617879
  H      -2.391229     -2.483377      2.995956
  H      -0.860553     -1.832132      2.335441
  H      -6.760050      2.915250      1.808006
  H      -4.816075      3.320063     -2.295407
  H      -2.744968      2.439343     -3.402300
  H      -1.273939      0.856671     -2.154241
  H      -1.842158      0.150766      0.133205
  H      -4.714868     -0.481692      6.011593
  H      -3.791216     -1.476531      7.137775
  H      -5.846700     -0.879913      8.215201
  H      -4.540191      0.023289      9.048638
  H      -7.098515      5.472369      8.698680
  H     -10.725899      5.543472      5.907879
  H     -11.838983      3.875039      4.411736
  H     -10.949143      1.555631      4.264924
  H      -9.010337      0.856185      5.631498
  N      -4.777138      2.091990      4.928463
  H      -5.367214      1.492704      5.506792
  H      -5.032399      1.891289      3.928826
  H      -5.036096      3.061021      5.137269
  N      -1.899716      3.424205      2.644147
  N      -2.135499      2.787572      3.540993
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576877399499
  N      -2.607907      3.419932      6.090805
  Mo     -2.604614      1.606456      5.218844
  N      -3.014130      0.457385      6.779416
  C      -1.990745      0.265077      7.803700
  C      -1.062767      1.465128      7.836778
  N      -0.637714      1.837359      6.461460
  C      -0.182544      3.249463      6.407275
  C      -1.373177      4.174975      6.063767
  C       0.430460      0.940216      5.944926
  C       0.173888      0.837291      4.450644
  N      -1.210375      0.433858      4.320129
  H      -1.209124      4.619103      5.068037
  H      -1.420226      5.018711      6.771877
  H       0.591324      3.329429      5.634781
  H       0.282927      3.518193      7.370208
  H       0.860604      0.123210      3.966592
  H       0.331175      1.817326      3.970524
  H       0.306790     -0.051591      6.400923
  H       1.426638      1.324376      6.220864
  H      -2.427628      0.151149      8.812239
  H      -1.428974     -0.672906      7.612799
  H      -1.603582      2.324647      8.250807
  H      -0.178186      1.278455      8.470415
  C      -3.555440      3.852484      7.105753
  C      -4.201063      5.204464      6.814041
  O      -5.094164      5.089864      5.683035
  C      -4.744737      5.741146      4.540345
  O      -3.729060      6.408109      4.416222
  C      -5.795232      5.561093      3.481008
  N      -6.968197      5.094149      3.900924
  C      -7.959480      5.014979      2.985811
  N      -7.908147      5.356253      1.704113
  C      -6.703808      5.796104      1.244339
  C      -6.582542      6.124607     -0.131883
  C      -5.373371      6.540456     -0.639824
  C      -4.241903      6.631909      0.204032
  C      -4.326517      6.327995      1.552500
  C      -5.561609      5.912145      2.112128
  C      -1.422536     -1.008607      4.290533
  C      -1.762391     -1.560324      2.892153
  O      -2.433266     -0.637494      2.014319
  C      -3.441330      0.109219      2.523296
  O      -3.785867     -0.005351      3.731884
  C      -4.078859      1.016469      1.587028
  N      -5.160410      1.650196      2.115701
  C      -5.863824      2.469854      1.329107
  N      -5.625354      2.795156      0.068800
  C      -4.495512      2.244651     -0.478137
  C      -4.152664      2.626978     -1.792164
  C      -3.017556      2.119299     -2.407682
  C      -2.194351      1.210871     -1.718625
  C      -2.508085      0.813726     -0.427513
  C      -3.660953      1.311990      0.234226
  C      -4.143971     -0.446496      6.933791
  C      -5.084633     -0.115652      8.091118
  O      -5.736932      1.165268      7.886452
  C      -7.042333      1.141539      7.521651
  O      -7.680354      0.123115      7.318064
  C      -7.605255      2.530596      7.419539
  N      -7.031180      3.459997      8.183424
  C      -7.591331      4.691402      8.175401
  N      -8.650905      5.086786      7.496628
  C      -9.226062      4.159137      6.674091
  C     -10.344306      4.540543      5.894352
  C     -10.932360      3.633863      5.032208
  C     -10.422779      2.320979      4.916451
  C      -9.345830      1.912568      5.676893
  C      -8.727157      2.816182      6.582179
  H      -3.049691      3.957642      8.089382
  H      -4.337923      3.098296      7.253016
  H      -3.455776      5.981912      6.603989
  H      -4.827668      5.507848      7.664612
  H      -8.907004      4.626808      3.357691
  H      -7.465996      6.014265     -0.761776
  H      -5.279265      6.781970     -1.703299
  H      -3.286160      6.943486     -0.217046
  H      -3.452702      6.405832      2.196043
  H      -2.216293     -1.290677      4.991632
  H      -0.502331     -1.525964      4.622112
  H      -2.376191     -2.468542      2.988336
  H      -0.851111     -1.810094      2.334911
  H      -6.746149      2.919942      1.785617
  H      -4.814475      3.334649     -2.294833
  H      -2.759901      2.424221     -3.422029
  H      -1.296251      0.810622     -2.201931
  H      -1.854964      0.114906      0.086184
  H      -4.714255     -0.484030      5.994121
  H      -3.787392     -1.482733      7.114638
  H      -5.847993     -0.898086      8.194393
  H      -4.540386     -0.004311      9.038721
  H      -7.110118      5.435290      8.820899
  H     -10.703251      5.565200      5.990231
  H     -11.788129      3.931449      4.425125
  H     -10.889022      1.622192      4.216242
  H      -8.967625      0.897720      5.593018
  N      -4.788014      2.096917      4.913623
  H      -5.380204      1.499960      5.492812
  H      -5.037962      1.893448      3.913445
  H      -5.048315      3.066737      5.116778
  N      -1.926945      3.449743      2.646435
  N      -2.153776      2.809547      3.540973
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.577258966722
  N      -2.605218      3.425418      6.107525
  Mo     -2.601607      1.616956      5.226886
  N      -3.006595      0.460515      6.783910
  C      -1.984899      0.271460      7.810296
  C      -1.056171      1.471793      7.842459
  N      -0.633512      1.844195      6.466451
  C      -0.177300      3.255551      6.409876
  C      -1.371796      4.183106      6.084134
  C       0.433509      0.947477      5.946884
  C       0.176071      0.850778      4.452001
  N      -1.208775      0.448564      4.319856
  H      -1.213427      4.640912      5.093077
  H      -1.417555      5.017130      6.804158
  H       0.585721      3.335434      5.625895
  H       0.302529      3.522635      7.366683
  H       0.862759      0.139191      3.964317
  H       0.332873      1.832945      3.976013
  H       0.307687     -0.045831      6.399198
  H       1.430808      1.328687      6.225133
  H      -2.423888      0.160749      8.818552
  H      -1.422526     -0.667468      7.623939
  H      -1.595167      2.331374      8.258848
  H      -0.170486      1.283830      8.473956
  C      -3.556510      3.856868      7.118859
  C      -4.199724      5.208033      6.822881
  O      -5.084898      5.094907      5.685631
  C      -4.726496      5.740046      4.545003
  O      -3.704413      6.392866      4.423755
  C      -5.775876      5.571344      3.482427
  N      -6.965655      5.134568      3.902041
  C      -7.959267      5.080657      2.987522
  N      -7.896354      5.424470      1.709728
  C      -6.676786      5.832535      1.250193
  C      -6.546650      6.166390     -0.120181
  C      -5.324368      6.554579     -0.625609
  C      -4.188177      6.610795      0.214560
  C      -4.280639      6.299795      1.557020
  C      -5.529832      5.915187      2.114947
  C      -1.420574     -0.994042      4.291072
  C      -1.752682     -1.545511      2.891015
  O      -2.432060     -0.627745      2.014573
  C      -3.442169      0.116319      2.523733
  O      -3.785850      0.002097      3.731669
  C      -4.085909      1.019700      1.587069
  N      -5.160160      1.659649      2.123332
  C      -5.870575      2.473997      1.337951
  N      -5.648480      2.782781      0.067106
  C      -4.528123      2.223595     -0.491226
  C      -4.203433      2.589333     -1.817311
  C      -3.075073      2.082107     -2.436980
  C      -2.241655      1.188020     -1.742286
  C      -2.538998      0.803111     -0.442386
  C      -3.683732      1.302984      0.225327
  C      -4.134781     -0.446253      6.935249
  C      -5.082071     -0.121863      8.090133
  O      -5.740081      1.156312      7.883785
  C      -7.047833      1.125680      7.525320
  O      -7.684210      0.103632      7.332072
  C      -7.614372      2.513960      7.409439
  N      -7.043728      3.450847      8.164750
  C      -7.608154      4.682252      8.146173
  N      -8.668296      5.071377      7.464133
  C      -9.240197      4.136245      6.651014
  C     -10.360272      4.510977      5.871776
  C     -10.945248      3.595959      5.021496
  C     -10.429870      2.281001      4.915532
  C      -9.351098      1.878824      5.675337
  C      -8.736138      2.791636      6.569964
  H      -3.053782      3.962631      8.103713
  H      -4.339491      3.103108      7.263668
  H      -3.452455      5.984353      6.618605
  H      -4.831684      5.511558      7.668168
  H      -8.923340      4.720838      3.360864
  H      -7.434676      6.083320     -0.747417
  H      -5.224262      6.801442     -1.683681
  H      -3.222738      6.900501     -0.204891
  H      -3.403715      6.350405      2.197697
  H      -2.217325     -1.275622      4.988458
  H      -0.501955     -1.511706      4.626953
  H      -2.356739     -2.460683      2.983706
  H      -0.837617     -1.784353      2.334548
  H      -6.743367      2.937100      1.807242
  H      -4.872031      3.287701     -2.322867
  H      -2.830240      2.377016     -3.458463
  H      -1.348376      0.790261     -2.227035
  H      -1.877990      0.114882      0.075211
  H      -4.702721     -0.484463      5.993917
  H      -3.775119     -1.481300      7.115338
  H      -5.843520     -0.907778      8.187439
  H      -4.542959     -0.010318      9.041481
  H      -7.129721      5.432028      8.785529
  H     -10.724437      5.537083      5.961031
  H     -11.803585      3.887889      4.416524
  H     -10.894452      1.575548      4.225895
  H      -8.969202      0.862281      5.599431
  N      -4.784349      2.104269      4.920257
  H      -5.377132      1.509544      5.500824
  H      -5.033934      1.899542      3.919398
  H      -5.042853      3.074933      5.121390
  N      -1.940756      3.464926      2.656971
  N      -2.159782      2.823268      3.552024
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.576794911346
  N      -2.610580      3.428115      6.133460
  Mo     -2.608699      1.622738      5.248455
  N      -2.993728      0.462412      6.804692
  C      -1.963223      0.276614      7.822127
  C      -1.035960      1.480101      7.844947
  N      -0.628751      1.855125      6.463591
  C      -0.177658      3.267531      6.403479
  C      -1.381832      4.192514      6.107815
  C       0.437099      0.963781      5.931054
  C       0.164926      0.868067      4.440675
  N      -1.218364      0.460993      4.321857
  H      -1.237934      4.667616      5.122695
  H      -1.425117      5.014294      6.842726
  H       0.566796      3.351130      5.601428
  H       0.323704      3.533079      7.350646
  H       0.850762      0.159715      3.944131
  H       0.311930      1.851632      3.965687
  H       0.322710     -0.030340      6.381769
  H       1.433398      1.349485      6.198387
  H      -2.393325      0.165465      8.833687
  H      -1.400819     -0.661695      7.631831
  H      -1.572408      2.338195      8.268659
  H      -0.141864      1.293641      8.467555
  C      -3.562819      3.856350      7.144821
  C      -4.203348      5.208147      6.850615
  O      -5.070161      5.101173      5.697794
  C      -4.699229      5.766392      4.567936
  O      -3.683198      6.439396      4.469270
  C      -5.732920      5.597931      3.486912
  N      -6.928443      5.162452      3.885161
  C      -7.916527      5.121908      2.962944
  N      -7.843975      5.477903      1.697456
  C      -6.617839      5.881941      1.256260
  C      -6.476506      6.225589     -0.104039
  C      -5.247724      6.609691     -0.591692
  C      -4.118955      6.658722      0.260652
  C      -4.222455      6.338494      1.593955
  C      -5.476024      5.952410      2.130585
  C      -1.422244     -0.983196      4.290580
  C      -1.757208     -1.534015      2.891365
  O      -2.466176     -0.623156      2.021141
  C      -3.477510      0.110893      2.543841
  O      -3.800924     -0.003412      3.761030
  C      -4.141522      1.012392      1.616244
  N      -5.199774      1.668470      2.180735
  C      -5.923543      2.485590      1.408396
  N      -5.731531      2.776745      0.120657
  C      -4.628331      2.201857     -0.467135
  C      -4.333769      2.551474     -1.810595
  C      -3.221513      2.034479     -2.453524
  C      -2.374406      1.148131     -1.764884
  C      -2.642308      0.778373     -0.448980
  C      -3.770208      1.285335      0.240009
  C      -4.117943     -0.444599      6.967423
  C      -5.063672     -0.120402      8.122451
  O      -5.728526      1.153069      7.910113
  C      -7.037955      1.110648      7.555571
  O      -7.669463      0.081415      7.374475
  C      -7.610599      2.494318      7.408899
  N      -7.062552      3.446493      8.166012
  C      -7.628668      4.674081      8.104337
  N      -8.664427      5.046486      7.371413
  C      -9.211757      4.095113      6.555961
  C     -10.300865      4.451387      5.716920
  C     -10.861174      3.518964      4.863491
  C     -10.350896      2.204542      4.812370
  C      -9.299049      1.820094      5.626992
  C      -8.709679      2.751794      6.526193
  H      -3.062065      3.958823      8.131829
  H      -4.346878      3.102265      7.285561
  H      -3.453116      5.989935      6.665100
  H      -4.849162      5.501983      7.690391
  H      -8.886066      4.764622      3.319886
  H      -7.359738      6.149503     -0.740300
  H      -5.137185      6.858804     -1.644565
  H      -3.148964      6.947217     -0.144326
  H      -3.350695      6.381960      2.242370
  H      -2.213895     -1.273557      4.991059
  H      -0.497742     -1.495908      4.620616
  H      -2.342964     -2.468972      2.987532
  H      -0.837716     -1.751619      2.327620
  H      -6.782179      2.961351      1.901219
  H      -5.010210      3.250140     -2.306963
  H      -2.999305      2.317539     -3.488110
  H      -1.493375      0.745347     -2.265600
  H      -1.970676      0.095015      0.063595
  H      -4.691522     -0.488127      6.031262
  H      -3.752020     -1.476406      7.148466
  H      -5.822157     -0.906735      8.222116
  H      -4.524639     -0.004814      9.071556
  H      -7.172565      5.437413      8.746626
  H     -10.659601      5.476898      5.762289
  H     -11.695110      3.796973      4.209961
  H     -10.794686      1.485068      4.117605
  H      -8.918733      0.803746      5.588583
  N      -4.795794      2.098148      4.960340
  H      -5.381705      1.503850      5.548260
  H      -5.052786      1.889390      3.962109
  H      -5.053910      3.069291      5.161278
  N      -1.990919      3.473209      2.663764
  N      -2.189409      2.831205      3.566974
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.577181737991
  N      -2.627961      3.423563      6.127155
  Mo     -2.618603      1.619823      5.240730
  N      -2.995435      0.455442      6.793878
  C      -1.957704      0.269545      7.804631
  C      -1.038604      1.479041      7.831927
  N      -0.634555      1.862393      6.451894
  C      -0.194125      3.277903      6.395553
  C      -1.403277      4.195324      6.103829
  C       0.435746      0.979101      5.914876
  C       0.157286      0.875498      4.425878
  N      -1.224648      0.460880      4.317043
  H      -1.261729      4.674658      5.121219
  H      -1.451906      5.013249      6.841705
  H       0.546636      3.368956      5.592154
  H       0.306465      3.543912      7.341856
  H       0.843720      0.167254      3.929339
  H       0.299010      1.857329      3.945935
  H       0.333573     -0.014504      6.368915
  H       1.429866      1.375717      6.173616
  H      -2.381514      0.146390      8.817061
  H      -1.389655     -0.662053      7.601181
  H      -1.580492      2.331912      8.259151
  H      -0.142899      1.295276      8.453484
  C      -3.586702      3.852025      7.132024
  C      -4.228763      5.202569      6.832147
  O      -5.093502      5.095217      5.677365
  C      -4.714398      5.747715      4.544701
  O      -3.689422      6.402805      4.444261
  C      -5.752564      5.594937      3.464742
  N      -6.963360      5.188416      3.868924
  C      -7.951484      5.166324      2.945993
  N      -7.865569      5.517814      1.673599
  C      -6.624637      5.891063      1.227145
  C      -6.468469      6.226107     -0.140503
  C      -5.224945      6.577419     -0.634423
  C      -4.095076      6.598863      0.218151
  C      -4.213475      6.288821      1.559749
  C      -5.481868      5.937105      2.102423
  C      -1.421340     -0.984222      4.280702
  C      -1.760233     -1.535435      2.882649
  O      -2.471315     -0.625571      2.014161
  C      -3.485154      0.105104      2.538595
  O      -3.806653     -0.010197      3.754643
  C      -4.143874      1.008610      1.610306
  N      -5.206679      1.666888      2.163733
  C      -5.914478      2.500354      1.394087
  N      -5.700398      2.808626      0.123867
  C      -4.593029      2.229012     -0.449203
  C      -4.273691      2.594782     -1.771478
  C      -3.157767      2.071150     -2.400597
  C      -2.330797      1.162098     -1.718884
  C      -2.622489      0.777493     -0.422901
  C      -3.754439      1.290991      0.250592
  C      -4.116330     -0.454098      6.962224
  C      -5.054662     -0.132380      8.122870
  O      -5.723149      1.140833      7.916633
  C      -7.035986      1.100475      7.573399
  O      -7.670284      0.073042      7.397452
  C      -7.608597      2.487067      7.434332
  N      -7.055312      3.434870      8.187914
  C      -7.619363      4.664959      8.132546
  N      -8.657548      5.044494      7.408648
  C      -9.210704      4.097371      6.597757
  C     -10.303393      4.460993      5.770028
  C     -10.870190      3.533452      4.923043
  C     -10.362079      2.216395      4.865471
  C      -9.306241      1.824931      5.667605
  C      -8.710972      2.751777      6.561776
  H      -3.090068      3.958683      8.121050
  H      -4.369909      3.096233      7.270458
  H      -3.478954      5.985048      6.648799
  H      -4.877111      5.496578      7.669465
  H      -8.933659      4.831531      3.308622
  H      -7.353157      6.170264     -0.776886
  H      -5.104022      6.822929     -1.692204
  H      -3.113115      6.859909     -0.192064
  H      -3.341600      6.310989      2.209167
  H      -2.209902     -1.280201      4.982660
  H      -0.492820     -1.492533      4.606183
  H      -2.345821     -2.469868      2.981831
  H      -0.842543     -1.753221      2.316141
  H      -6.777012      2.978274      1.874961
  H      -4.934769      3.308809     -2.264603
  H      -2.917294      2.366331     -3.419199
  H      -1.447143      0.752314     -2.210126
  H      -1.967189      0.076411      0.085179
  H      -4.694803     -0.496385      6.029383
  H      -3.746338     -1.485208      7.139828
  H      -5.809555     -0.919908      8.227237
  H      -4.509680     -0.017125      9.067463
  H      -7.158349      5.424042      8.771995
  H     -10.659743      5.488107      5.819409
  H     -11.707390      3.816906      4.278790
  H     -10.811058      1.500406      4.175716
  H      -8.928229      0.806445      5.624337
  N      -4.810505      2.082382      4.960416
  H      -5.390195      1.483749      5.549232
  H      -5.069246      1.872907      3.962825
  H      -5.074980      3.051027      5.163908
  N      -2.003786      3.478959      2.658650
  N      -2.202604      2.833172      3.559678
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.575271201579
  N      -2.621694      3.435393      6.144350
  Mo     -2.601166      1.647131      5.233126
  N      -3.009213      0.463175      6.767897
  C      -1.988294      0.266434      7.795567
  C      -1.069522      1.471184      7.853595
  N      -0.638593      1.863253      6.488613
  C      -0.192148      3.277091      6.445335
  C      -1.392456      4.205436      6.149651
  C       0.434647      0.977158      5.966510
  C       0.179478      0.886316      4.464716
  N      -1.207799      0.482295      4.329414
  H      -1.236187      4.702710      5.176807
  H      -1.446625      5.009117      6.901494
  H       0.553753      3.370397      5.649598
  H       0.302212      3.534017      7.395376
  H       0.864768      0.176185      3.976479
  H       0.341892      1.870941      3.990716
  H       0.312842     -0.021313      6.417052
  H       1.433628      1.366995      6.247956
  H      -2.430683      0.133029      8.799943
  H      -1.415772     -0.661476      7.591421
  H      -1.616186      2.321404      8.277717
  H      -0.190499      1.277330      8.488319
  C      -3.590848      3.854974      7.143600
  C      -4.248932      5.202147      6.844527
  O      -5.120910      5.090731      5.697636
  C      -4.748908      5.732743      4.562587
  O      -3.724838      6.378239      4.453830
  C      -5.783421      5.569070      3.487720
  N      -6.978328      5.154318      3.892486
  C      -7.948553      5.095817      2.954612
  N      -7.859700      5.420289      1.666955
  C      -6.632862      5.806250      1.226465
  C      -6.472562      6.119828     -0.150167
  C      -5.242406      6.487111     -0.636333
  C      -4.123462      6.528317      0.225317
  C      -4.245872      6.237023      1.575946
  C      -5.506842      5.884670      2.116542
  C      -1.418157     -0.958399      4.277947
  C      -1.731987     -1.492401      2.868655
  O      -2.402699     -0.576119      2.002522
  C      -3.420817      0.157587      2.512290
  O      -3.774182      0.032229      3.707119
  C      -4.071584      1.053668      1.575708
  N      -5.152061      1.666742      2.103443
  C      -5.881031      2.450669      1.309399
  N      -5.678437      2.748568      0.034939
  C      -4.559470      2.206744     -0.520245
  C      -4.269752      2.532409     -1.871975
  C      -3.153051      2.018245     -2.508564
  C      -2.295387      1.156836     -1.804540
  C      -2.557538      0.812883     -0.477397
  C      -3.691075      1.320065      0.206128
  C      -4.131455     -0.457047      6.903269
  C      -5.083398     -0.151653      8.060488
  O      -5.740967      1.129038      7.868782
  C      -7.049606      1.106379      7.519926
  O      -7.694576      0.091922      7.328556
  C      -7.608211      2.501390      7.423939
  N      -7.045734      3.420217      8.201924
  C      -7.610367      4.655565      8.208563
  N      -8.662455      5.065470      7.532520
  C      -9.224198      4.147742      6.697583
  C     -10.339894      4.541696      5.933359
  C     -10.913659      3.642620      5.065750
  C     -10.391280      2.324488      4.927004
  C      -9.318944      1.904540      5.674308
  C      -8.716748      2.800870      6.585579
  H      -3.098780      3.965784      8.132926
  H      -4.365600      3.091688      7.279327
  H      -3.509936      5.986991      6.655755
  H      -4.895486      5.493404      7.681638
  H      -8.915993      4.750296      3.314772
  H      -7.346674      6.043167     -0.795217
  H      -5.122558      6.729414     -1.695894
  H      -3.150951      6.796941     -0.179963
  H      -3.382179      6.275938      2.235292
  H      -2.224495     -1.245170      4.960344
  H      -0.506069     -1.480502      4.618257
  H      -2.329318     -2.400112      2.944857
  H      -0.817096     -1.720364      2.314565
  H      -6.752427      2.896029      1.774926
  H      -4.958959      3.195230     -2.390462
  H      -2.939221      2.275950     -3.555611
  H      -1.413155      0.746017     -2.308058
  H      -1.882891      0.142243      0.042709
  H      -4.693957     -0.486552      5.955513
  H      -3.766803     -1.492793      7.072547
  H      -5.844044     -0.942909      8.143763
  H      -4.547976     -0.051451      9.017989
  H      -7.137606      5.388992      8.866567
  H     -10.712660      5.569375      6.051982
  H     -11.770573      3.947160      4.476430
  H     -10.849772      1.631500      4.227871
  H      -8.932841      0.885573      5.578415
  N      -4.783710      2.124140      4.906165
  H      -5.382899      1.525330      5.475741
  H      -5.018635      1.927648      3.899311
  H      -5.048200      3.092059      5.109182
  N      -1.921653      3.523497      2.699073
  N      -2.150846      2.872419      3.578519
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.577798249999
  N      -2.626795      3.436076      6.141590
  Mo     -2.611649      1.640054      5.241992
  N      -2.999223      0.467351      6.787718
  C      -1.965926      0.279465      7.804072
  C      -1.048559      1.488682      7.841202
  N      -0.634746      1.873819      6.466405
  C      -0.193571      3.288729      6.410987
  C      -1.402647      4.210611      6.131826
  C       0.437397      0.990100      5.935355
  C       0.164567      0.886781      4.443460
  N      -1.219210      0.476227      4.328318
  H      -1.261122      4.708248      5.158287
  H      -1.453094      5.014343      6.884214
  H       0.540540      3.380508      5.602152
  H       0.315360      3.551248      7.353205
  H       0.849643      0.176401      3.951892
  H       0.313457      1.867328      3.962176
  H       0.331811     -0.003678      6.391760
  H       1.433003      1.386685      6.198301
  H      -2.395337      0.152030      8.814393
  H      -1.394310     -0.650399      7.600350
  H      -1.593074      2.340912      8.266042
  H      -0.159036      1.302858      8.468624
  C      -3.592446      3.856706      7.143294
  C      -4.244987      5.203603      6.846709
  O      -5.104221      5.095558      5.689300
  C      -4.719289      5.745915      4.559512
  O      -3.690639      6.391757      4.461163
  C      -5.750160      5.593998      3.475755
  N      -6.961715      5.197385      3.874073
  C      -7.938938      5.171533      2.942549
  N      -7.841280      5.510006      1.666479
  C      -6.599136      5.873988      1.228505
  C      -6.431637      6.199265     -0.138744
  C      -5.186981      6.543873     -0.623066
  C      -4.065340      6.561567      0.236667
  C      -4.194399      6.258691      1.577447
  C      -5.466382      5.920735      2.112750
  C      -1.419356     -0.967119      4.286989
  C      -1.745533     -1.513560      2.883942
  O      -2.446767     -0.605178      2.013454
  C      -3.463973      0.125091      2.531559
  O      -3.794863      0.009010      3.743174
  C      -4.127113      1.020461      1.598806
  N      -5.192489      1.662896      2.152542
  C      -5.919493      2.471110      1.375928
  N      -5.725543      2.768633      0.095945
  C      -4.619297      2.201458     -0.482593
  C      -4.327362      2.550852     -1.820868
  C      -3.216459      2.033332     -2.462664
  C      -2.368160      1.144290     -1.779064
  C      -2.632818      0.776410     -0.466621
  C      -3.757957      1.288688      0.224332
  C      -4.116586     -0.452494      6.941031
  C      -5.064105     -0.144083      8.099575
  O      -5.733706      1.129107      7.900326
  C      -7.044180      1.091246      7.555400
  O      -7.680653      0.068125      7.372206
  C      -7.614522      2.478153      7.438157
  N      -7.069825      3.410618      8.217012
  C      -7.636936      4.639681      8.187704
  N      -8.672354      5.030881      7.470472
  C      -9.215889      4.098666      6.633721
  C     -10.307779      4.473599      5.815251
  C     -10.862103      3.560224      4.940449
  C     -10.344062      2.246954      4.848300
  C      -9.292326      1.845011      5.645668
  C      -8.709223      2.756451      6.565133
  H      -3.099611      3.964202      8.133140
  H      -4.369659      3.095091      7.278525
  H      -3.501961      5.991265      6.669738
  H      -4.900124      5.489186      7.681150
  H      -8.919146      4.839225      3.297320
  H      -7.309961      6.144959     -0.781141
  H      -5.058912      6.787053     -1.678593
  H      -3.082552      6.816089     -0.166167
  H      -3.328875      6.278938      2.233209
  H      -2.215112     -1.260092      4.980605
  H      -0.496578     -1.479509      4.620371
  H      -2.330045     -2.442645      2.974678
  H      -0.827274     -1.730558      2.323598
  H      -6.781208      2.937634      1.860952
  H      -5.006563      3.245966     -2.317602
  H      -2.997273      2.316237     -3.493157
  H      -1.489248      0.737671     -2.281303
  H      -1.961433      0.091250      0.042400
  H      -4.687486     -0.493079      6.001710
  H      -3.743614     -1.483536      7.114571
  H      -5.818142     -0.936907      8.193369
  H      -4.525104     -0.033471      9.049971
  H      -7.181103      5.386298      8.845939
  H     -10.673797      5.497947      5.893757
  H     -11.698197      3.852046      4.303724
  H     -10.784102      1.542551      4.138180
  H      -8.908065      0.829789      5.580213
  N      -4.798914      2.107298      4.940456
  H      -5.387319      1.511186      5.524180
  H      -5.047498      1.900177      3.939119
  H      -5.061965      3.077463      5.139551
  N      -1.971319      3.502090      2.675553
  N      -2.181073      2.856342      3.569589
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.577566889918
  N      -2.632138      3.436622      6.170322
  Mo     -2.617163      1.647649      5.260370
  N      -2.981208      0.464658      6.801424
  C      -1.939586      0.279105      7.807836
  C      -1.024183      1.492815      7.837452
  N      -0.629361      1.884061      6.456888
  C      -0.193322      3.299977      6.400026
  C      -1.413657      4.219210      6.161623
  C       0.441392      1.009404      5.908087
  C       0.153092      0.913825      4.418730
  N      -1.228854      0.496980      4.316817
  H      -1.290646      4.743128      5.197144
  H      -1.459738      5.003657      6.936600
  H       0.517161      3.397980      5.569198
  H       0.343378      3.558763      7.330137
  H       0.837411      0.209528      3.913885
  H       0.290463      1.898640      3.942330
  H       0.346645      0.012447      6.357733
  H       1.436181      1.410320      6.162964
  H      -2.359978      0.149644      8.821363
  H      -1.367736     -0.649048      7.598332
  H      -1.566104      2.341390      8.272918
  H      -0.125110      1.308302      8.453134
  C      -3.596594      3.849296      7.176625
  C      -4.247794      5.200548      6.888614
  O      -5.096154      5.107925      5.720859
  C      -4.700993      5.778786      4.602163
  O      -3.679894      6.445974      4.528871
  C      -5.717846      5.636069      3.500437
  N      -6.939404      5.254514      3.875601
  C      -7.902057      5.233178      2.922453
  N      -7.781825      5.560724      1.645914
  C      -6.528857      5.906228      1.229764
  C      -6.334195      6.210458     -0.141691
  C      -5.078176      6.535759     -0.603629
  C      -3.973006      6.556764      0.284974
  C      -4.127741      6.272739      1.629786
  C      -5.410515      5.951603      2.140395
  C      -1.420628     -0.948148      4.275166
  C      -1.750560     -1.493743      2.873492
  O      -2.478960     -0.594151      2.012744
  C      -3.497143      0.126603      2.543189
  O      -3.810798      0.009695      3.758123
  C      -4.175254      1.024949      1.623752
  N      -5.221537      1.686664      2.202919
  C      -5.952961      2.510723      1.447663
  N      -5.782368      2.803767      0.165283
  C      -4.699087      2.213850     -0.441734
  C      -4.435300      2.549974     -1.789922
  C      -3.350174      2.007703     -2.460412
  C      -2.498265      1.111235     -1.793830
  C      -2.734128      0.756860     -0.471894
  C      -3.834347      1.287928      0.243333
  C      -4.097166     -0.451811      6.966334
  C      -5.044357     -0.141984      8.124585
  O      -5.720689      1.127151      7.913729
  C      -7.036910      1.076099      7.582667
  O      -7.671756      0.043444      7.431955
  C      -7.612264      2.461879      7.409893
  N      -7.076816      3.422024      8.159797
  C      -7.644178      4.652801      8.073280
  N      -8.667106      5.021353      7.319893
  C      -9.201685      4.061471      6.514070
  C     -10.280614      4.413168      5.662599
  C     -10.830800      3.470425      4.828218
  C     -10.319572      2.149369      4.806748
  C      -9.277564      1.769047      5.631940
  C      -8.698676      2.712774      6.512796
  H      -3.102850      3.950512      8.167727
  H      -4.373199      3.085949      7.307774
  H      -3.502547      5.992261      6.727744
  H      -4.909127      5.475803      7.722045
  H      -8.894134      4.919505      3.261624
  H      -7.200787      6.153525     -0.806317
  H      -4.927886      6.759695     -1.663969
  H      -2.981459      6.795966     -0.100417
  H      -3.273136      6.293226      2.306581
  H      -2.210352     -1.248660      4.973137
  H      -0.492330     -1.455779      4.601543
  H      -2.316346     -2.438354      2.966379
  H      -0.830641     -1.689531      2.304363
  H      -6.795669      2.996509      1.955266
  H      -5.115196      3.253343     -2.271623
  H      -3.154193      2.276910     -3.501260
  H      -1.639636      0.685202     -2.318618
  H      -2.061104      0.062822      0.021937
  H      -4.673365     -0.493862      6.031050
  H      -3.720943     -1.481389      7.140690
  H      -5.796691     -0.934594      8.219270
  H      -4.507075     -0.026523      9.075688
  H      -7.199879      5.422282      8.713650
  H     -10.642576      5.443063      5.688261
  H     -11.659759      3.743451      4.169198
  H     -10.758429      1.421350      4.131497
  H      -8.901075      0.746554      5.619554
  N      -4.808610      2.097269      4.979812
  H      -5.386876      1.498214      5.568877
  H      -5.066350      1.888609      3.980825
  H      -5.073839      3.065458      5.182934
  N      -2.031829      3.523557      2.685523
  N      -2.217070      2.872544      3.586015
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.578177975171
  N      -2.646347      3.441354      6.181431
  Mo     -2.621697      1.657993      5.261867
  N      -2.987941      0.465387      6.795725
  C      -1.946425      0.278271      7.803592
  C      -1.036755      1.494760      7.842063
  N      -0.638592      1.893252      6.465609
  C      -0.207780      3.310887      6.412981
  C      -1.430416      4.229458      6.185282
  C       0.436774      1.023600      5.917635
  C       0.152029      0.930460      4.426228
  N      -1.229678      0.510166      4.320293
  H      -1.307698      4.768423      5.229650
  H      -1.481220      5.001857      6.971367
  H       0.497007      3.413999      5.579289
  H       0.333538      3.566399      7.340351
  H       0.838208      0.228037      3.921852
  H       0.290400      1.916943      3.951336
  H       0.344854      0.024534      6.366488
  H       1.430352      1.428985      6.175268
  H      -2.368225      0.141170      8.815604
  H      -1.369927     -0.645958      7.589778
  H      -1.583496      2.339567      8.278731
  H      -0.139975      1.310336      8.460215
  C      -3.623832      3.850134      7.176133
  C      -4.277065      5.196871      6.879563
  O      -5.115896      5.097644      5.705596
  C      -4.711508      5.752769      4.584843
  O      -3.682429      6.402439      4.506953
  C      -5.726124      5.609259      3.484390
  N      -6.955098      5.253316      3.866982
  C      -7.917306      5.243682      2.918764
  N      -7.790383      5.564949      1.641993
  C      -6.531190      5.884060      1.219773
  C      -6.331885      6.182970     -0.149597
  C      -5.069236      6.480084     -0.618693
  C      -3.962222      6.477210      0.260827
  C      -4.122119      6.199820      1.604449
  C      -5.411703      5.908826      2.122467
  C      -1.417960     -0.934656      4.267708
  C      -1.737235     -1.471992      2.861067
  O      -2.465790     -0.572280      2.003781
  C      -3.489676      0.140320      2.534613
  O      -3.806243      0.018154      3.747465
  C      -4.169933      1.035319      1.614098
  N      -5.220162      1.688328      2.188039
  C      -5.956330      2.503734      1.428010
  N      -5.788764      2.793575      0.144158
  C      -4.702278      2.211157     -0.457336
  C      -4.444417      2.539909     -1.809075
  C      -3.357379      2.002422     -2.476500
  C      -2.497336      1.118726     -1.802391
  C      -2.727700      0.772101     -0.476413
  C      -3.830505      1.297253      0.234642
  C      -4.099587     -0.458414      6.952227
  C      -5.044121     -0.156694      8.112947
  O      -5.720312      1.113595      7.913041
  C      -7.034756      1.070203      7.581684
  O      -7.673690      0.044888      7.417284
  C      -7.606487      2.456876      7.443539
  N      -7.086013      3.393666      8.234189
  C      -7.655527      4.622577      8.181228
  N      -8.665986      5.009704      7.424697
  C      -9.183156      4.072976      6.576192
  C     -10.246563      4.443848      5.716194
  C     -10.777414      3.524227      4.836272
  C     -10.262669      2.208544      4.777763
  C      -9.235995      1.810495      5.611455
  C      -8.677190      2.729330      6.537259
  H      -3.140306      3.954164      8.171754
  H      -4.399151      3.084121      7.299387
  H      -3.533836      5.989478      6.724753
  H      -4.947213      5.470891      7.704970
  H      -8.915711      4.949869      3.263874
  H      -7.200579      6.144827     -0.806934
  H      -4.915927      6.701013     -1.677033
  H      -2.965627      6.693791     -0.130067
  H      -3.267149      6.203491      2.274945
  H      -2.211549     -1.240733      4.958571
  H      -0.490866     -1.442397      4.596532
  H      -2.297470     -2.419184      2.945249
  H      -0.813728     -1.658787      2.294201
  H      -6.802012      2.982693      1.931278
  H      -5.131088      3.233005     -2.296495
  H      -3.166777      2.264751     -3.521429
  H      -1.637291      0.695821     -2.324729
  H      -2.049451      0.086761      0.022659
  H      -4.674796     -0.497363      6.015816
  H      -3.720721     -1.487742      7.121406
  H      -5.794691     -0.950908      8.205687
  H      -4.504333     -0.046434      9.062368
  H      -7.225294      5.372571      8.854823
  H     -10.611029      5.469564      5.770180
  H     -11.593085      3.812217      4.169192
  H     -10.685335      1.499224      4.065003
  H      -8.854403      0.792593      5.570127
  N      -4.812984      2.102573      4.971932
  H      -5.393967      1.502351      5.558210
  H      -5.064856      1.895022      3.970992
  H      -5.080629      3.070336      5.173889
  N      -2.025966      3.545230      2.699296
  N      -2.214738      2.891008      3.594256
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.578277794472
  N      -2.659029      3.454016      6.187104
  Mo     -2.633224      1.673539      5.261764
  N      -2.987728      0.477913      6.798109
  C      -1.936283      0.297500      7.797835
  C      -1.033473      1.518779      7.830786
  N      -0.641185      1.916301      6.452795
  C      -0.218786      3.335271      6.390333
  C      -1.448698      4.249918      6.191475
  C       0.434106      1.048728      5.902334
  C       0.136625      0.939925      4.418027
  N      -1.243917      0.519950      4.327839
  H      -1.338664      4.807283      5.247160
  H      -1.497797      5.005368      6.991614
  H       0.465798      3.439858      5.540427
  H       0.342952      3.593440      7.303828
  H       0.818192      0.233148      3.918471
  H       0.270992      1.918502      3.931803
  H       0.354605      0.055141      6.360886
  H       1.426075      1.460959      6.144608
  H      -2.349020      0.156292      8.813270
  H      -1.354822     -0.622761      7.577906
  H      -1.582174      2.362321      8.267610
  H      -0.134327      1.338805      8.446855
  C      -3.641137      3.857887      7.178124
  C      -4.305870      5.198827      6.882089
  O      -5.131845      5.096871      5.699609
  C      -4.710941      5.750720      4.584456
  O      -3.673261      6.385684      4.517358
  C      -5.714672      5.623369      3.472037
  N      -6.953419      5.282830      3.834187
  C      -7.901117      5.289985      2.869939
  N      -7.749969      5.612794      1.594270
  C      -6.479655      5.917047      1.194992
  C      -6.253685      6.220852     -0.168875
  C      -4.979403      6.504573     -0.613652
  C      -3.886026      6.480631      0.284544
  C      -4.072152      6.197965      1.623215
  C      -5.374815      5.923329      2.117064
  C      -1.431984     -0.924026      4.279666
  C      -1.753631     -1.465054      2.874135
  O      -2.482469     -0.570169      2.012159
  C      -3.506773      0.143009      2.542160
  O      -3.823786      0.024266      3.758259
  C      -4.192579      1.026765      1.613646
  N      -5.241115      1.680713      2.189457
  C      -5.983516      2.487449      1.426606
  N      -5.824033      2.768479      0.137469
  C      -4.740995      2.180561     -0.468110
  C      -4.487627      2.509932     -1.816687
  C      -3.403614      1.970558     -2.486204
  C      -2.544271      1.077881     -1.821702
  C      -2.769749      0.731390     -0.498529
  C      -3.864794      1.270275      0.223639
  C      -4.087407     -0.460623      6.955431
  C      -5.033659     -0.170922      8.117500
  O      -5.722619      1.092694      7.923461
  C      -7.035445      1.041225      7.595119
  O      -7.668918      0.016673      7.425046
  C      -7.613874      2.423919      7.472710
  N      -7.115977      3.348189      8.289286
  C      -7.694871      4.572306      8.251382
  N      -8.694251      4.965802      7.487894
  C      -9.186206      4.040245      6.612258
  C     -10.236357      4.416632      5.743758
  C     -10.736468      3.508416      4.830679
  C     -10.204835      2.198687      4.749031
  C      -9.193124      1.795905      5.594224
  C      -8.666103      2.703009      6.552276
  H      -3.159275      3.965659      8.172750
  H      -4.409519      3.086502      7.301733
  H      -3.569809      5.999530      6.739592
  H      -4.988586      5.461969      7.701221
  H      -8.904095      5.000692      3.194701
  H      -7.112460      6.198817     -0.841327
  H      -4.806520      6.731500     -1.666435
  H      -2.879844      6.685820     -0.087419
  H      -3.227600      6.185132      2.308510
  H      -2.225072     -1.225648      4.971716
  H      -0.505704     -1.431875      4.610312
  H      -2.310636     -2.409148      2.961853
  H      -0.834946     -1.652755      2.307424
  H      -6.826486      2.970153      1.934483
  H      -5.174232      3.208658     -2.297941
  H      -3.214265      2.239675     -3.522790
  H      -1.687077      0.652592     -2.346121
  H      -2.090351      0.044589     -0.003083
  H      -4.662124     -0.507902      6.019357
  H      -3.695906     -1.484853      7.124318
  H      -5.775510     -0.974241      8.211519
  H      -4.492945     -0.055357      9.065139
  H      -7.281945      5.311346      8.944249
  H     -10.614294      5.437793      5.816129
  H     -11.540507      3.800652      4.155979
  H     -10.602802      1.498327      4.009239
  H      -8.797334      0.783380      5.536370
  N      -4.824037      2.114305      4.975919
  H      -5.402119      1.520837      5.572360
  H      -5.080476      1.896636      3.977693
  H      -5.090756      3.085310      5.167250
  N      -2.032321      3.555747      2.702154
  N      -2.226383      2.904035      3.594512
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.578658875094
  N      -2.671878      3.454919      6.211135
  Mo     -2.632471      1.682138      5.274178
  N      -2.984152      0.475618      6.800257
  C      -1.929930      0.292376      7.797507
  C      -1.036278      1.520311      7.841342
  N      -0.645316      1.928350      6.466414
  C      -0.231172      3.349670      6.409893
  C      -1.466374      4.259556      6.235018
  C       0.436923      1.071704      5.912481
  C       0.140025      0.966218      4.424542
  N      -1.240461      0.537856      4.333447
  H      -1.360973      4.844233      5.305875
  H      -1.520201      4.991945      7.056699
  H       0.440651      3.463411      5.551360
  H       0.342463      3.603542      7.316843
  H       0.824964      0.263228      3.922164
  H       0.272163      1.947640      3.940220
  H       0.365058      0.074909      6.368844
  H       1.427809      1.493495      6.156121
  H      -2.340760      0.137280      8.811959
  H      -1.341380     -0.620650      7.565939
  H      -1.592606      2.356907      8.282153
  H      -0.137282      1.342956      8.457949
  C      -3.666728      3.851429      7.192504
  C      -4.334233      5.191013      6.892534
  O      -5.149936      5.092351      5.702816
  C      -4.715980      5.740335      4.589372
  O      -3.672880      6.366531      4.528863
  C      -5.713582      5.620946      3.470748
  N      -6.962223      5.311230      3.828483
  C      -7.903322      5.331351      2.859674
  N      -7.737209      5.639343      1.583006
  C      -6.458023      5.908563      1.187149
  C      -6.216960      6.190201     -0.179163
  C      -4.933997      6.436793     -0.621431
  C      -3.847998      6.399613      0.283156
  C      -4.048737      6.139866      1.624621
  C      -5.359271      5.900123      2.114957
  C      -1.418497     -0.906413      4.268472
  C      -1.729771     -1.435804      2.856192
  O      -2.474698     -0.543294      2.005483
  C      -3.507163      0.153407      2.543680
  O      -3.814285      0.026003      3.758618
  C      -4.209513      1.035421      1.626012
  N      -5.253729      1.682694      2.217750
  C      -6.011688      2.487467      1.468325
  N      -5.874396      2.770811      0.177708
  C      -4.799257      2.188444     -0.444876
  C      -4.574023      2.514247     -1.800617
  C      -3.502784      1.974900     -2.491060
  C      -2.626975      1.088771     -1.839191
  C      -2.823477      0.747337     -0.508666
  C      -3.906339      1.282572      0.232111
  C      -4.080551     -0.468673      6.952186
  C      -5.028716     -0.190048      8.117507
  O      -5.717515      1.076051      7.931114
  C      -7.030593      1.028237      7.603194
  O      -7.668842      0.005180      7.432706
  C      -7.604640      2.415213      7.479385
  N      -7.123317      3.332499      8.314475
  C      -7.696079      4.560020      8.266860
  N      -8.669081      4.963051      7.473153
  C      -9.143502      4.044352      6.580451
  C     -10.166433      4.430602      5.682180
  C     -10.653352      3.527216      4.759719
  C     -10.134331      2.212810      4.696039
  C      -9.146411      1.801051      5.566220
  C      -8.633585      2.703564      6.534620
  H      -3.194730      3.959727      8.192415
  H      -4.432493      3.075569      7.306954
  H      -3.599707      5.994976      6.760682
  H      -5.025178      5.448522      7.705954
  H      -8.915158      5.068131      3.181591
  H      -7.071454      6.180146     -0.855810
  H      -4.748947      6.645053     -1.676778
  H      -2.835553      6.575979     -0.086458
  H      -3.209560      6.117575      2.314145
  H      -2.212419     -1.221445      4.953829
  H      -0.489075     -1.410905      4.596849
  H      -2.271467     -2.392950      2.932728
  H      -0.804575     -1.602052      2.287868
  H      -6.849189      2.962434      1.987939
  H      -5.272747      3.208446     -2.271225
  H      -3.336781      2.238370     -3.535379
  H      -1.780205      0.663089     -2.380147
  H      -2.132351      0.063479     -0.024625
  H      -4.654629     -0.511398      6.014678
  H      -3.685138     -1.493299      7.114165
  H      -5.770982     -0.995474      8.203186
  H      -4.489554     -0.082094      9.068780
  H      -7.301918      5.292926      8.978438
  H     -10.535070      5.454637      5.741510
  H     -11.437565      3.826471      4.062744
  H     -10.522908      1.516381      3.950198
  H      -8.760542      0.784744      5.521520
  N      -4.825802      2.108987      4.980976
  H      -5.403062      1.510955      5.573752
  H      -5.077270      1.893039      3.980062
  H      -5.098977      3.077795      5.173083
  N      -2.029378      3.579854      2.723886
  N      -2.224558      2.922970      3.612694
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.578708077384
  N      -2.685675      3.455851      6.232884
  Mo     -2.643901      1.690208      5.284374
  N      -2.978411      0.474598      6.804478
  C      -1.909146      0.287051      7.785395
  C      -1.023855      1.522126      7.832116
  N      -0.645946      1.940910      6.455711
  C      -0.242345      3.365006      6.400598
  C      -1.486148      4.269202      6.269281
  C       0.437945      1.095912      5.886606
  C       0.122082      0.985528      4.402185
  N      -1.256552      0.548704      4.332887
  H      -1.395735      4.885763      5.359219
  H      -1.537213      4.973442      7.116532
  H       0.404643      3.488162      5.523596
  H       0.356946      3.615217      7.293320
  H       0.804248      0.282702      3.892746
  H       0.243917      1.967125      3.913128
  H       0.386251      0.097840      6.344288
  H       1.426467      1.531272      6.113739
  H      -2.304931      0.114027      8.802683
  H      -1.316214     -0.617310      7.531730
  H      -1.584721      2.351244      8.282114
  H      -0.119007      1.347535      8.442190
  C      -3.689495      3.847836      7.206929
  C      -4.352887      5.192109      6.912706
  O      -5.161093      5.112685      5.716016
  C      -4.710813      5.765482      4.607833
  O      -3.661803      6.387517      4.560435
  C      -5.702831      5.668580      3.481875
  N      -6.960309      5.386565      3.828863
  C      -7.892249      5.424698      2.852895
  N      -7.709479      5.723926      1.578167
  C      -6.421830      5.959704      1.191230
  C      -6.162101      6.219787     -0.176445
  C      -4.870068      6.428594     -0.610931
  C      -3.795439      6.381883      0.305516
  C      -4.014563      6.146437      1.648838
  C      -5.332531      5.936557      2.129172
  C      -1.426327     -0.895748      4.255654
  C      -1.747090     -1.415502      2.842620
  O      -2.505658     -0.522404      2.004472
  C      -3.540860      0.163011      2.554591
  O      -3.834449      0.031555      3.772366
  C      -4.250006      1.043061      1.641355
  N      -5.292439      1.697328      2.230442
  C      -6.049210      2.501243      1.480535
  N      -5.914130      2.774434      0.190515
  C      -4.844465      2.180615     -0.431170
  C      -4.631398      2.473510     -1.800793
  C      -3.573690      1.909360     -2.496424
  C      -2.694502      1.041069     -1.829645
  C      -2.876718      0.735298     -0.484061
  C      -3.952000      1.281206      0.250852
  C      -4.069844     -0.470370      6.967638
  C      -5.006077     -0.192418      8.138859
  O      -5.705649      1.067081      7.951087
  C      -7.020271      1.007861      7.631061
  O      -7.654491     -0.019856      7.472528
  C      -7.603309      2.391881      7.491892
  N      -7.156950      3.310264      8.342816
  C      -7.737771      4.534627      8.276015
  N      -8.682919      4.933015      7.445989
  C      -9.121817      4.012426      6.539162
  C     -10.113846      4.393575      5.603234
  C     -10.564975      3.486171      4.668653
  C     -10.039421      2.172526      4.628188
  C      -9.079695      1.765939      5.532574
  C      -8.603810      2.673585      6.514831
  H      -3.224639      3.949607      8.212425
  H      -4.456185      3.070902      7.310372
  H      -3.615625      5.997301      6.797545
  H      -5.048956      5.440130      7.724602
  H      -8.915719      5.193059      3.170098
  H      -7.009468      6.221095     -0.861301
  H      -4.669393      6.615755     -1.668762
  H      -2.776439      6.530565     -0.057024
  H      -3.183433      6.118692      2.346505
  H      -2.213264     -1.222237      4.944404
  H      -0.490638     -1.397385      4.571239
  H      -2.280403     -2.379013      2.918293
  H      -0.824959     -1.570337      2.265485
  H      -6.882830      2.986263      2.000573
  H      -5.332238      3.155299     -2.281436
  H      -3.422688      2.137231     -3.559421
  H      -1.858789      0.594607     -2.374767
  H      -2.186424      0.057723      0.007741
  H      -4.653513     -0.513994      6.037425
  H      -3.668743     -1.492097      7.127662
  H      -5.740864     -0.999141      8.236119
  H      -4.457963     -0.076858      9.081200
  H      -7.376796      5.268219      9.003636
  H     -10.486584      5.416745      5.643855
  H     -11.325046      3.781248      3.941701
  H     -10.399620      1.472955      3.872011
  H      -8.688881      0.750275      5.503842
  N      -4.841938      2.103509      5.013230
  H      -5.407499      1.499400      5.610656
  H      -5.104714      1.887680      4.014830
  H      -5.120932      3.069376      5.210447
  N      -2.041432      3.601542      2.739100
  N      -2.239541      2.938690      3.626561
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.579356600266
  N      -2.691548      3.463958      6.249851
  Mo     -2.642059      1.701458      5.295446
  N      -2.975508      0.479545      6.812081
  C      -1.905692      0.293925      7.793359
  C      -1.025560      1.532331      7.841270
  N      -0.650325      1.951328      6.464253
  C      -0.248209      3.375847      6.404980
  C      -1.494213      4.280137      6.299164
  C       0.435755      1.109128      5.895378
  C       0.122063      1.002724      4.409301
  N      -1.256536      0.564764      4.336398
  H      -1.409533      4.918678      5.403125
  H      -1.543937      4.964494      7.162897
  H       0.383368      3.499540      5.516371
  H       0.368585      3.624478      7.286867
  H       0.804629      0.301425      3.899579
  H       0.244833      1.985320      3.921599
  H       0.383551      0.109805      6.351793
  H       1.424032      1.545664      6.126040
  H      -2.300761      0.117575      8.810943
  H      -1.308982     -0.607656      7.537911
  H      -1.589734      2.359235      8.290895
  H      -0.120374      1.361586      8.450959
  C      -3.703660      3.849758      7.217964
  C      -4.375010      5.189837      6.920873
  O      -5.174312      5.107414      5.718486
  C      -4.711845      5.752145      4.611846
  O      -3.657977      6.366119      4.570517
  C      -5.694166      5.655806      3.478188
  N      -6.958888      5.399671      3.818226
  C      -7.879018      5.438382      2.830438
  N      -7.678577      5.712528      1.549941
  C      -6.384730      5.921508      1.171931
  C      -6.108750      6.157789     -0.197466
  C      -4.811401      6.343019     -0.621345
  C      -3.747301      6.295852      0.307345
  C      -3.982015      6.083566      1.652168
  C      -5.306340      5.898166      2.122935
  C      -1.424815     -0.879109      4.253108
  C      -1.738481     -1.391129      2.835767
  O      -2.503386     -0.500648      2.002692
  C      -3.542730      0.175533      2.556652
  O      -3.831002      0.040270      3.774967
  C      -4.267224      1.051582      1.651832
  N      -5.302170      1.700086      2.263348
  C      -6.079044      2.500957      1.529829
  N      -5.972312      2.776690      0.235144
  C      -4.911663      2.189571     -0.410356
  C      -4.725979      2.497493     -1.778340
  C      -3.675211      1.951366     -2.492810
  C      -2.777894      1.080953     -1.850550
  C      -2.933642      0.758473     -0.508498
  C      -3.998108      1.293487      0.251933
  C      -4.061877     -0.473409      6.968600
  C      -5.002631     -0.203648      8.138830
  O      -5.705406      1.054561      7.952648
  C      -7.018034      0.993762      7.629547
  O      -7.653276     -0.032279      7.469887
  C      -7.600374      2.378312      7.491792
  N      -7.174841      3.285804      8.363236
  C      -7.756463      4.510465      8.297565
  N      -8.682542      4.917055      7.450691
  C      -9.099076      4.006724      6.523341
  C     -10.070363      4.396739      5.569939
  C     -10.496406      3.498874      4.614083
  C      -9.967408      2.186123      4.570828
  C      -9.029541      1.771065      5.493557
  C      -8.578306      2.669054      6.495624
  H      -3.245145      3.953610      8.225445
  H      -4.465197      3.067872      7.317430
  H      -3.642380      5.999230      6.812225
  H      -5.079406      5.432711      7.727669
  H      -8.908352      5.228963      3.141639
  H      -6.949078      6.161933     -0.891373
  H      -4.598841      6.512900     -1.679272
  H      -2.724124      6.426418     -0.046257
  H      -3.158495      6.058641      2.359595
  H      -2.213635     -1.208535      4.937775
  H      -0.490704     -1.382065      4.569763
  H      -2.262272     -2.358578      2.903020
  H      -0.814930     -1.533837      2.258819
  H      -6.904128      2.982922      2.070410
  H      -5.440920      3.180714     -2.239776
  H      -3.542844      2.196463     -3.549742
  H      -1.947256      0.649976     -2.409480
  H      -2.227107      0.083988     -0.034095
  H      -4.641939     -0.517972      6.035282
  H      -3.656369     -1.493904      7.127163
  H      -5.735737     -1.013651      8.232191
  H      -4.457081     -0.087709      9.083833
  H      -7.413474      5.235443      9.042263
  H     -10.447175      5.419166      5.614233
  H     -11.240133      3.800543      3.873731
  H     -10.308560      1.494425      3.798617
  H      -8.637162      0.756018      5.464073
  N      -4.838255      2.111799      5.014638
  H      -5.405850      1.508542      5.611296
  H      -5.098174      1.895694      4.014969
  H      -5.118371      3.077931      5.208268
  N      -2.028600      3.619091      2.756829
  N      -2.232693      2.955259      3.641009
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.579393401372
  N      -2.708702      3.467663      6.243807
  Mo     -2.650483      1.702390      5.290204
  N      -2.978926      0.482609      6.812956
  C      -1.907743      0.307500      7.794700
  C      -1.035480      1.552136      7.840683
  N      -0.660580      1.966969      6.463330
  C      -0.265398      3.391991      6.394534
  C      -1.515546      4.289118      6.296702
  C       0.429691      1.126734      5.899910
  C       0.119120      1.009647      4.414994
  N      -1.258905      0.568178      4.341936
  H      -1.434353      4.933942      5.405017
  H      -1.567628      4.967725      7.164363
  H       0.357514      3.514809      5.500130
  H       0.356904      3.647677      7.269095
  H       0.805098      0.308204      3.911232
  H       0.239504      1.988060      3.921965
  H       0.379953      0.131661      6.361380
  H       1.416146      1.566771      6.129393
  H      -2.301053      0.130797      8.812849
  H      -1.303948     -0.590395      7.541942
  H      -1.605531      2.377157      8.286186
  H      -0.130251      1.388524      8.452100
  C      -3.725860      3.850137      7.209127
  C      -4.398597      5.188884      6.912782
  O      -5.192132      5.108753      5.707123
  C      -4.716027      5.746787      4.604348
  O      -3.650712      6.337277      4.567704
  C      -5.692435      5.666691      3.464295
  N      -6.963422      5.418961      3.791584
  C      -7.875979      5.471930      2.795708
  N      -7.662992      5.749632      1.519739
  C      -6.363224      5.952319      1.155209
  C      -6.072861      6.194661     -0.208590
  C      -4.768079      6.372784     -0.617289
  C      -3.710670      6.314529      0.320866
  C      -3.959679      6.097233      1.659934
  C      -5.291692      5.915934      2.115257
  C      -1.423931     -0.876206      4.263421
  C      -1.731820     -1.389057      2.843697
  O      -2.498255     -0.497135      2.011084
  C      -3.543307      0.173807      2.560944
  O      -3.835553      0.033397      3.777077
  C      -4.273421      1.041839      1.651843
  N      -5.309973      1.683360      2.261377
  C      -6.092025      2.478274      1.526281
  N      -5.988676      2.755651      0.232540
  C      -4.927777      2.173709     -0.412801
  C      -4.745335      2.486210     -1.777320
  C      -3.699235      1.933799     -2.499412
  C      -2.804628      1.049337     -1.870389
  C      -2.955262      0.726056     -0.529531
  C      -4.011561      1.276097      0.245490
  C      -4.056637     -0.482542      6.967745
  C      -4.999164     -0.227685      8.145340
  O      -5.700238      1.034261      7.972326
  C      -7.008098      0.976492      7.633896
  O      -7.641232     -0.050157      7.454737
  C      -7.588678      2.361418      7.508078
  N      -7.173224      3.259257      8.397603
  C      -7.753177      4.484025      8.338983
  N      -8.671027      4.898088      7.487190
  C      -9.079803      3.996913      6.545313
  C     -10.047730      4.392998      5.592072
  C     -10.471359      3.502499      4.629333
  C      -9.941623      2.191726      4.576980
  C      -9.004956      1.771117      5.496820
  C      -8.558699      2.660784      6.507520
  H      -3.271494      3.953900      8.217762
  H      -4.485548      3.066451      7.305210
  H      -3.665823      5.999152      6.808781
  H      -5.107659      5.429080      7.717270
  H      -8.906498      5.262274      3.092064
  H      -6.908254      6.209609     -0.910120
  H      -4.544523      6.546989     -1.669991
  H      -2.680951      6.439823     -0.020722
  H      -3.141345      6.065149      2.374577
  H      -2.215064     -1.204399      4.945695
  H      -0.489866     -1.378039      4.584700
  H      -2.252951     -2.359630      2.905195
  H      -0.804711     -1.527818      2.269785
  H      -6.920936      2.944749      2.059712
  H      -5.461167      3.174057     -2.232723
  H      -3.568633      2.183980     -3.551033
  H      -1.979704      0.608955     -2.438770
  H      -2.249991      0.043557     -0.063820
  H      -4.637715     -0.528012      6.034474
  H      -3.642600     -1.502672      7.120301
  H      -5.733444     -1.042621      8.229253
  H      -4.453752     -0.120885      9.094821
  H      -7.416081      5.201781      9.094493
  H     -10.426703      5.414010      5.644567
  H     -11.214237      3.809006      3.891920
  H     -10.281144      1.506441      3.800621
  H      -8.611891      0.757555      5.461809
  N      -4.848765      2.108504      5.001772
  H      -5.415469      1.511220      5.606206
  H      -5.110930      1.880125      4.005069
  H      -5.131949      3.076795      5.182384
  N      -2.010844      3.611989      2.761921
  N      -2.232733      2.949838      3.640958
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.579651821178
  N      -2.703802      3.472045      6.251941
  Mo     -2.652875      1.707711      5.296563
  N      -2.976750      0.485896      6.818892
  C      -1.901239      0.307307      7.794954
  C      -1.027309      1.550594      7.839114
  N      -0.657842      1.965150      6.459749
  C      -0.259675      3.389645      6.389544
  C      -1.508445      4.290158      6.307448
  C       0.428177      1.123009      5.890695
  C       0.110112      1.008231      4.407094
  N      -1.268734      0.570356      4.340124
  H      -1.430914      4.944213      5.422070
  H      -1.555090      4.960423      7.182238
  H       0.353761      3.511866      5.488399
  H       0.373522      3.642612      7.257863
  H       0.791369      0.304535      3.900415
  H       0.230929      1.986757      3.913488
  H       0.378825      0.126546      6.351088
  H       1.416099      1.561316      6.116325
  H      -2.289691      0.127386      8.814301
  H      -1.299609     -0.590051      7.536110
  H      -1.594994      2.375750      8.287492
  H      -0.119799      1.385575      8.446646
  C      -3.720156      3.858688      7.215805
  C      -4.383899      5.202651      6.921070
  O      -5.178243      5.132162      5.714954
  C      -4.699190      5.769111      4.612003
  O      -3.633688      6.361461      4.575407
  C      -5.676750      5.690923      3.473776
  N      -6.946876      5.452970      3.805806
  C      -7.859836      5.502339      2.811893
  N      -7.647589      5.764354      1.532586
  C      -6.348463      5.955151      1.163167
  C      -6.057522      6.172234     -0.206569
  C      -4.753059      6.334313     -0.621332
  C      -3.696921      6.288508      0.317207
  C      -3.946396      6.096784      1.661697
  C      -5.277375      5.926692      2.122192
  C      -1.438212     -0.873159      4.258755
  C      -1.754795     -1.380451      2.839961
  O      -2.520431     -0.484764      2.012382
  C      -3.562120      0.186188      2.568149
  O      -3.849936      0.045694      3.785797
  C      -4.294460      1.054745      1.661274
  N      -5.328618      1.700644      2.273135
  C      -6.112181      2.494703      1.538726
  N      -6.012299      2.764755      0.242055
  C      -4.953185      2.178692     -0.405536
  C      -4.774572      2.483272     -1.773822
  C      -3.727606      1.934224     -2.492176
  C      -2.827485      1.062242     -1.855056
  C      -2.975297      0.744445     -0.512437
  C      -4.034019      1.287618      0.256118
  C      -4.053053     -0.479069      6.977178
  C      -4.991887     -0.223607      8.155935
  O      -5.698416      1.034251      7.980028
  C      -7.003800      0.968079      7.632648
  O      -7.628627     -0.063284      7.448918
  C      -7.592591      2.348761      7.499685
  N      -7.194464      3.249392      8.393444
  C      -7.782640      4.470052      8.326253
  N      -8.694189      4.877512      7.464140
  C      -9.086118      3.973016      6.519313
  C     -10.046195      4.361231      5.554695
  C     -10.449997      3.467595      4.585960
  C      -9.906695      2.161473      4.537960
  C      -8.977499      1.748267      5.469354
  C      -8.552739      2.641145      6.487356
  H      -3.266393      3.957844      8.225640
  H      -4.484210      3.079279      7.309077
  H      -3.645806      6.008279      6.819893
  H      -5.091302      5.444661      7.725869
  H      -8.890692      5.303806      3.113331
  H      -6.892011      6.178931     -0.907865
  H      -4.528211      6.484828     -1.679922
  H      -2.667570      6.401791     -0.028491
  H      -3.128388      6.072943      2.375549
  H      -2.226812     -1.200915      4.944222
  H      -0.504547     -1.378358      4.573781
  H      -2.278668     -2.348178      2.902336
  H      -0.832104     -1.520940      2.261321
  H      -6.937586      2.971921      2.078499
  H      -5.493197      3.164628     -2.232984
  H      -3.600011      2.178371     -3.546980
  H      -2.000657      0.627486     -2.418311
  H      -2.266003      0.070766     -0.040963
  H      -4.637270     -0.524864      6.046241
  H      -3.637606     -1.498063      7.129464
  H      -5.722377     -1.039555      8.245003
  H      -4.443912     -0.111523      9.101854
  H      -7.459164      5.190381      9.084061
  H     -10.434146      5.379209      5.602160
  H     -11.186037      3.768581      3.838742
  H     -10.228612      1.473857      3.754751
  H      -8.573418      0.737856      5.436989
  N      -4.851225      2.120377      5.019651
  H      -5.416835      1.521357      5.623867
  H      -5.119605      1.897821      4.023695
  H      -5.132154      3.088084      5.205839
  N      -2.002079      3.619539      2.771852
  N      -2.232069      2.956389      3.649007
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.579766539759
  N      -2.713141      3.476149      6.269848
  Mo     -2.659588      1.714993      5.307752
  N      -2.969237      0.486339      6.828393
  C      -1.889418      0.312942      7.800560
  C      -1.019851      1.559902      7.837811
  N      -0.663992      1.973846      6.453914
  C      -0.268928      3.399147      6.377369
  C      -1.520729      4.297372      6.335021
  C       0.421355      1.134786      5.877541
  C       0.098357      1.025626      4.395027
  N      -1.279502      0.585979      4.331509
  H      -1.456269      4.978308      5.467984
  H      -1.561044      4.942809      7.229559
  H       0.318551      3.523729      5.459377
  H       0.389214      3.650705      7.228248
  H       0.778744      0.324397      3.883044
  H       0.215536      2.006219      3.903861
  H       0.373800      0.136013      6.333662
  H       1.408818      1.573304      6.103095
  H      -2.272826      0.133415      8.822042
  H      -1.285748     -0.583252      7.541661
  H      -1.587964      2.382910      8.289534
  H      -0.106534      1.399838      8.438232
  C      -3.733551      3.854635      7.233286
  C      -4.399471      5.199869      6.946592
  O      -5.184934      5.138606      5.733645
  C      -4.694856      5.778977      4.636351
  O      -3.625837      6.368787      4.608485
  C      -5.666284      5.709904      3.491657
  N      -6.945132      5.508199      3.820492
  C      -7.850707      5.565132      2.818946
  N      -7.622283      5.796962      1.534879
  C      -6.315904      5.951256      1.170314
  C      -6.012202      6.141896     -0.199533
  C      -4.703607      6.279108     -0.604730
  C      -3.654923      6.233756      0.342944
  C      -3.916095      6.065531      1.686760
  C      -5.252754      5.920425      2.138859
  C      -1.447404     -0.858128      4.247871
  C      -1.768165     -1.359357      2.828925
  O      -2.544050     -0.464101      2.009280
  C      -3.587082      0.197905      2.572118
  O      -3.865886      0.056143      3.792550
  C      -4.327959      1.064662      1.671377
  N      -5.355169      1.714800      2.289827
  C      -6.144136      2.508505      1.560930
  N      -6.056188      2.773780      0.264174
  C      -5.005251      2.181905     -0.391087
  C      -4.844589      2.471356     -1.766182
  C      -3.808965      1.911822     -2.494793
  C      -2.900018      1.049158     -1.858149
  C      -3.029787      0.747162     -0.508606
  C      -4.080112      1.293664      0.265348
  C      -4.041480     -0.478641      6.993214
  C      -4.971894     -0.219097      8.173080
  O      -5.684574      1.033050      7.991874
  C      -6.985770      0.958535      7.628743
  O      -7.601756     -0.075907      7.439263
  C      -7.581578      2.333857      7.486033
  N      -7.215722      3.231040      8.394861
  C      -7.815592      4.446082      8.321074
  N      -8.710972      4.850699      7.441141
  C      -9.068538      3.950331      6.480234
  C     -10.008397      4.335807      5.494890
  C     -10.370848      3.447538      4.503140
  C      -9.805301      2.149925      4.453048
  C      -8.898044      1.738392      5.407484
  C      -8.516248      2.625279      6.449190
  H      -3.283402      3.946831      8.245224
  H      -4.496117      3.072765      7.319407
  H      -3.662344      6.008925      6.858457
  H      -5.114090      5.432202      7.748883
  H      -8.893310      5.407868      3.121161
  H      -6.841852      6.152811     -0.906804
  H      -4.469926      6.411322     -1.661547
  H      -2.622952      6.330803      0.006055
  H      -3.103660      6.045516      2.407936
  H      -2.232638     -1.189424      4.935566
  H      -0.512255     -1.363636      4.557721
  H      -2.284349     -2.331931      2.887826
  H      -0.847222     -1.489093      2.245278
  H      -6.961763      2.993894      2.108077
  H      -5.569845      3.145876     -2.223878
  H      -3.697812      2.139563     -3.558493
  H      -2.081848      0.606052     -2.428987
  H      -2.315169      0.077859     -0.039340
  H      -4.632411     -0.526463      6.067507
  H      -3.623387     -1.494426      7.146174
  H      -5.697938     -1.033289      8.272630
  H      -4.418145     -0.098584      9.111529
  H      -7.519584      5.163696      9.091670
  H     -10.412953      5.348209      5.543402
  H     -11.089971      3.747222      3.738654
  H     -10.091907      1.467405      3.649519
  H      -8.477557      0.733730      5.372732
  N      -4.858787      2.124584      5.041104
  H      -5.420762      1.526976      5.649649
  H      -5.134187      1.900977      4.047186
  H      -5.139461      3.092442      5.225941
  N      -2.005336      3.639048      2.790141
  N      -2.241385      2.971209      3.664360
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.579996854490
  N      -2.711876      3.482153      6.272223
  Mo     -2.660816      1.717847      5.312318
  N      -2.967631      0.491821      6.837266
  C      -1.881995      0.317654      7.802676
  C      -1.014528      1.565510      7.838597
  N      -0.662720      1.976574      6.452875
  C      -0.267535      3.401684      6.371003
  C      -1.517250      4.300169      6.348070
  C       0.420751      1.135515      5.875340
  C       0.092234      1.017895      4.394624
  N      -1.287262      0.582121      4.338229
  H      -1.455233      4.997434      5.493933
  H      -1.554209      4.929737      7.254070
  H       0.306234      3.525715      5.444720
  H       0.402871      3.652823      7.211960
  H       0.768225      0.310415      3.886369
  H       0.212101      1.993889      3.895433
  H       0.375607      0.138816      6.336159
  H       1.408717      1.576063      6.094680
  H      -2.258661      0.131787      8.825500
  H      -1.277280     -0.575273      7.535359
  H      -1.583858      2.387845      8.289922
  H      -0.100072      1.407742      8.437141
  C      -3.734946      3.864937      7.230788
  C      -4.395304      5.213061      6.942715
  O      -5.183486      5.160704      5.731281
  C      -4.684084      5.791996      4.633347
  O      -3.605629      6.363371      4.604319
  C      -5.656581      5.738390      3.488541
  N      -6.936865      5.553212      3.816633
  C      -7.840115      5.613801      2.813582
  N      -7.608171      5.826378      1.528247
  C      -6.300315      5.963267      1.164708
  C      -5.991012      6.125335     -0.208126
  C      -4.679965      6.241253     -0.612884
  C      -3.634917      6.209939      0.339019
  C      -3.901899      6.071751      1.685495
  C      -5.240162      5.937880      2.136031
  C      -1.461907     -0.860334      4.248250
  C      -1.794634     -1.352092      2.828884
  O      -2.565287     -0.446347      2.017422
  C      -3.606697      0.212273      2.586801
  O      -3.879446      0.067399      3.808393
  C      -4.355854      1.076448      1.690340
  N      -5.383918      1.721804      2.313995
  C      -6.182665      2.508815      1.588312
  N      -6.103247      2.770130      0.289331
  C      -5.050295      2.185163     -0.370325
  C      -4.897802      2.473922     -1.746589
  C      -3.860520      1.923566     -2.477522
  C      -2.941218      1.070915     -1.842570
  C      -3.062666      0.769513     -0.492549
  C      -4.114914      1.306385      0.283564
  C      -4.035585     -0.477482      7.006451
  C      -4.960238     -0.224113      8.193819
  O      -5.683601      1.023469      8.020166
  C      -6.975541      0.938411      7.626417
  O      -7.573246     -0.102150      7.411384
  C      -7.584707      2.308778      7.484579
  N      -7.248817      3.201404      8.409261
  C      -7.856936      4.412517      8.329884
  N      -8.735516      4.816973      7.432362
  C      -9.062533      3.921106      6.456253
  C      -9.982474      4.305446      5.451097
  C     -10.313494      3.422547      4.443990
  C      -9.734037      2.131935      4.397274
  C      -8.844830      1.721062      5.369864
  C      -8.496924      2.601569      6.428011
  H      -3.288302      3.955924      8.244176
  H      -4.499816      3.085475      7.314393
  H      -3.654143      6.017870      6.854955
  H      -5.108225      5.447926      7.745231
  H      -8.884639      5.475611      3.115668
  H      -6.818098      6.129617     -0.918123
  H      -4.441093      6.346085     -1.672642
  H      -2.600691      6.292781      0.003703
  H      -3.091800      6.062196      2.408988
  H      -2.244397     -1.191305      4.939183
  H      -0.527233     -1.370817      4.549606
  H      -2.319903     -2.318612      2.885529
  H      -0.878844     -1.488032      2.239698
  H      -7.001457      2.989286      2.139315
  H      -5.630746      3.141312     -2.201901
  H      -3.755765      2.150924     -3.541632
  H      -2.121419      0.635755     -2.414968
  H      -2.339855      0.108375     -0.024594
  H      -4.632302     -0.524909      6.084118
  H      -3.612614     -1.492284      7.154219
  H      -5.679464     -1.044080      8.298492
  H      -4.400589     -0.099130      9.128177
  H      -7.584111      5.126885      9.112015
  H     -10.397507      5.313217      5.496988
  H     -11.017537      3.722259      3.664845
  H      -9.993997      1.454422      3.581532
  H      -8.413766      0.721289      5.336801
  N      -4.860071      2.138028      5.052593
  H      -5.421368      1.541659      5.662893
  H      -5.142894      1.915498      4.060309
  H      -5.140038      3.106024      5.237350
  N      -1.945219      3.636037      2.809958
  N      -2.219647      2.970095      3.673996
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580196118937
  N      -2.721915      3.492154      6.282907
  Mo     -2.667020      1.727951      5.318453
  N      -2.962529      0.498335      6.845682
  C      -1.874753      0.331439      7.809466
  C      -1.011075      1.582180      7.839387
  N      -0.669322      1.990205      6.450658
  C      -0.277364      3.415218      6.360232
  C      -1.527696      4.310438      6.373322
  C       0.414042      1.149625      5.871250
  C       0.084608      1.030219      4.391628
  N      -1.295608      0.596561      4.335751
  H      -1.474689      5.035365      5.541364
  H      -1.559613      4.911364      7.299064
  H       0.270841      3.540450      5.419012
  H       0.414590      3.666458      7.183099
  H       0.759641      0.321246      3.884362
  H       0.205810      2.004320      3.889912
  H       0.368007      0.153543      6.331821
  H       1.401689      1.589855      6.091226
  H      -2.248587      0.147564      8.833495
  H      -1.267142     -0.560359      7.545187
  H      -1.580526      2.403548      8.292106
  H      -0.092522      1.428459      8.432240
  C      -3.748816      3.869331      7.240118
  C      -4.408489      5.219633      6.958496
  O      -5.189152      5.178309      5.741105
  C      -4.677864      5.811707      4.649671
  O      -3.594329      6.374487      4.628250
  C      -5.645106      5.773356      3.499581
  N      -6.929029      5.619826      3.821925
  C      -7.825643      5.691328      2.813510
  N      -7.583452      5.875093      1.528556
  C      -6.271334      5.977302      1.170901
  C      -5.948965      6.097807     -0.203581
  C      -4.631056      6.170049     -0.603577
  C      -3.591648      6.138977      0.354464
  C      -3.871617      6.041659      1.702615
  C      -5.217291      5.946466      2.147975
  C      -1.473345     -0.845760      4.245467
  C      -1.809652     -1.331473      2.824837
  O      -2.583095     -0.420219      2.020832
  C      -3.626477      0.231605      2.593608
  O      -3.895343      0.083739      3.815645
  C      -4.384715      1.091333      1.700732
  N      -5.406224      1.739058      2.332162
  C      -6.215625      2.517330      1.609725
  N      -6.153889      2.766019      0.305871
  C      -5.107745      2.178898     -0.363024
  C      -4.972697      2.458650     -1.742417
  C      -3.941297      1.908925     -2.480861
  C      -3.011548      1.062881     -1.852559
  C      -3.116474      0.769083     -0.500189
  C      -4.160594      1.310467      0.287200
  C      -4.023702     -0.479967      7.014329
  C      -4.948226     -0.239057      8.208057
  O      -5.679045      1.006313      8.046207
  C      -6.956679      0.915462      7.609252
  O      -7.533463     -0.128305      7.352494
  C      -7.576747      2.281224      7.474381
  N      -7.277248      3.163470      8.423002
  C      -7.896462      4.369424      8.346006
  N      -8.756527      4.776959      7.432296
  C      -9.045769      3.892355      6.432966
  C      -9.945601      4.279535      5.411850
  C     -10.237379      3.409241      4.382313
  C      -9.636201      2.129326      4.327958
  C      -8.767663      1.714559      5.316631
  C      -8.461960      2.580892      6.397849
  H      -3.306114      3.954343      8.255693
  H      -4.513570      3.089112      7.317539
  H      -3.666614      6.025384      6.882048
  H      -5.127688      5.447520      7.758142
  H      -8.870571      5.579430      3.107529
  H      -6.771503      6.102768     -0.918388
  H      -4.381718      6.237909     -1.665198
  H      -2.551118      6.186846      0.023128
  H      -3.065909      6.029229      2.430065
  H      -2.254930     -1.176260      4.937448
  H      -0.538935     -1.359075      4.544194
  H      -2.334455     -2.299300      2.875607
  H      -0.894546     -1.462919      2.232709
  H      -7.027067      3.002420      2.168732
  H      -5.713977      3.119510     -2.193286
  H      -3.848566      2.132504     -3.544374
  H      -2.196217      0.628277     -2.431081
  H      -2.385163      0.114507     -0.036681
  H      -4.623844     -0.526075      6.093279
  H      -3.594153     -1.494140      7.153929
  H      -5.663652     -1.066253      8.308891
  H      -4.387191     -0.115672      9.144038
  H      -7.649417      5.076491      9.143725
  H     -10.378205      5.279766      5.464461
  H     -10.926417      3.711951      3.592204
  H      -9.862988      1.463165      3.494443
  H      -8.321334      0.722043      5.278094
  N      -4.866681      2.149381      5.064820
  H      -5.426506      1.555217      5.678328
  H      -5.155949      1.924420      4.074181
  H      -5.146780      3.117612      5.247239
  N      -1.911767      3.649480      2.835152
  N      -2.214875      2.982601      3.688722
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580419033789
  N      -2.717937      3.502173      6.294498
  Mo     -2.665841      1.737011      5.327462
  N      -2.954431      0.507601      6.857588
  C      -1.863625      0.342585      7.817776
  C      -0.998754      1.592832      7.841901
  N      -0.664645      1.997480      6.450303
  C      -0.272831      3.421835      6.352838
  C      -1.520861      4.316416      6.399371
  C       0.415793      1.154211      5.868455
  C       0.081463      1.029665      4.391023
  N      -1.300759      0.602754      4.339846
  H      -1.473694      5.067058      5.590647
  H      -1.546209      4.887630      7.343904
  H       0.252240      3.547390      5.398290
  H       0.438832      3.671631      7.159025
  H       0.751752      0.314907      3.886217
  H       0.207248      1.999647      3.883228
  H       0.369809      0.159631      6.331556
  H       1.404322      1.593789      6.084351
  H      -2.234258      0.160453      8.843213
  H      -1.256818     -0.549986      7.553656
  H      -1.565039      2.415410      8.296550
  H      -0.076985      1.439293      8.429524
  C      -3.745613      3.880249      7.249865
  C      -4.401642      5.232495      6.969577
  O      -5.180180      5.197647      5.750160
  C      -4.661902      5.823857      4.659752
  O      -3.573299      6.373932      4.637415
  C      -5.628783      5.795331      3.508370
  N      -6.917411      5.680311      3.831551
  C      -7.810850      5.757168      2.819701
  N      -7.560269      5.901078      1.530628
  C      -6.244313      5.965684      1.174447
  C      -5.915674      6.047694     -0.200185
  C      -4.596200      6.094697     -0.594731
  C      -3.560608      6.075759      0.368421
  C      -3.846224      6.010732      1.715833
  C      -5.194227      5.939168      2.155932
  C      -1.487432     -0.837846      4.242932
  C      -1.833952     -1.313292      2.821197
  O      -2.606129     -0.392055      2.026841
  C      -3.648286      0.254092      2.608088
  O      -3.907837      0.102763      3.832623
  C      -4.420178      1.110621      1.723428
  N      -5.438537      1.752061      2.365820
  C      -6.262789      2.523019      1.652174
  N      -6.220049      2.768837      0.347251
  C      -5.177391      2.189378     -0.332640
  C      -5.062342      2.467417     -1.713627
  C      -4.036389      1.922768     -2.465365
  C      -3.091476      1.084615     -1.848706
  C      -3.176398      0.793175     -0.494356
  C      -4.214767      1.329270      0.306426
  C      -4.014093     -0.472463      7.029378
  C      -4.936990     -0.238164      8.227541
  O      -5.683924      0.998939      8.072862
  C      -6.944600      0.894164      7.589314
  O      -7.490877     -0.155297      7.291904
  C      -7.583783      2.252154      7.453259
  N      -7.323143      3.129448      8.417745
  C      -7.953690      4.329090      8.332841
  N      -8.793206      4.734377      7.398588
  C      -9.041920      3.856059      6.383539
  C      -9.914134      4.243034      5.338251
  C     -10.158962      3.383152      4.288633
  C      -9.536446      2.114049      4.237984
  C      -8.696161      1.697691      5.250850
  C      -8.439512      2.552872      6.352811
  H      -3.304003      3.962946      8.266156
  H      -4.512203      3.102268      7.326117
  H      -3.657896      6.036147      6.897442
  H      -5.122418      5.459536      7.767072
  H      -8.859989      5.684270      3.113875
  H      -6.735972      6.047650     -0.917791
  H      -4.342659      6.134932     -1.655243
  H      -2.519239      6.107371      0.042337
  H      -3.043711      6.006951      2.447599
  H      -2.267333     -1.167641      4.937028
  H      -0.554274     -1.357394      4.534366
  H      -2.365098     -2.277759      2.868292
  H      -0.922896     -1.446655      2.223368
  H      -7.070259      3.001130      2.218747
  H      -5.815243      3.121331     -2.155881
  H      -3.959610      2.144315     -3.530348
  H      -2.280248      0.654092     -2.437986
  H      -2.433628      0.144529     -0.039970
  H      -4.618010     -0.517335      6.110606
  H      -3.581611     -1.486143      7.163794
  H      -5.642751     -1.073878      8.332051
  H      -4.373435     -0.107544      9.161063
  H      -7.734716      5.033120      9.141029
  H     -10.362282      5.235780      5.387825
  H     -10.825319      3.687139      3.479177
  H      -9.722636      1.457461      3.387265
  H      -8.233605      0.712695      5.212996
  N      -4.863925      2.166975      5.083921
  H      -5.422645      1.570671      5.695931
  H      -5.159299      1.946800      4.093293
  H      -5.142778      3.134512      5.271444
  N      -1.855357      3.655245      2.863602
  N      -2.195873      2.990960      3.704864
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580610842735
  N      -2.711097      3.508584      6.303649
  Mo     -2.658348      1.743236      5.332387
  N      -2.943864      0.515551      6.863581
  C      -1.854239      0.352595      7.825474
  C      -0.986377      1.601109      7.843825
  N      -0.657510      2.002190      6.450185
  C      -0.266165      3.425887      6.346556
  C      -1.511232      4.319008      6.425877
  C       0.421673      1.155921      5.869058
  C       0.087674      1.026930      4.391662
  N      -1.297401      0.607314      4.340749
  H      -1.467701      5.096389      5.643157
  H      -1.530731      4.856109      7.390481
  H       0.237033      3.552357      5.380326
  H       0.462962      3.673958      7.136884
  H       0.754629      0.306083      3.890708
  H       0.221497      1.993108      3.878222
  H       0.373528      0.162700      6.335245
  H       1.411604      1.594862      6.084322
  H      -2.226932      0.177478      8.851606
  H      -1.249152     -0.543535      7.567927
  H      -1.548360      2.426118      8.299535
  H      -0.062404      1.446490      8.427633
  C      -3.737944      3.880185      7.263243
  C      -4.399616      5.232621      6.993818
  O      -5.179603      5.204426      5.774821
  C      -4.663507      5.840002      4.688866
  O      -3.574419      6.387768      4.666660
  C      -5.631432      5.820164      3.536719
  N      -6.922992      5.746802      3.860648
  C      -7.813218      5.827673      2.844471
  N      -7.555727      5.929813      1.552422
  C      -6.237442      5.953868      1.197917
  C      -5.903753      5.995194     -0.176378
  C      -4.582636      6.012518     -0.566276
  C      -3.549996      6.001300      0.401056
  C      -3.840589      5.970115      1.748242
  C      -5.190834      5.929945      2.183410
  C      -1.492582     -0.831820      4.235342
  C      -1.846633     -1.298914      2.812072
  O      -2.618248     -0.369090      2.025537
  C      -3.660291      0.271034      2.613615
  O      -3.908059      0.118576      3.841019
  C      -4.445476      1.122980      1.737088
  N      -5.458971      1.762623      2.390049
  C      -6.298246      2.523517      1.683446
  N      -6.277033      2.760018      0.376372
  C      -5.238878      2.185437     -0.313705
  C      -5.144888      2.455582     -1.697601
  C      -4.122734      1.917105     -2.459658
  C      -3.160116      1.094059     -1.850150
  C      -3.225292      0.809226     -0.493016
  C      -4.259665      1.337973      0.316971
  C      -4.007346     -0.459146      7.039890
  C      -4.925404     -0.219706      8.239070
  O      -5.684270      1.009086      8.083909
  C      -6.923777      0.892880      7.548544
  O      -7.437112     -0.159412      7.209199
  C      -7.582571      2.241550      7.413563
  N      -7.359916      3.112283      8.393666
  C      -8.007053      4.302726      8.308510
  N      -8.833611      4.703902      7.361285
  C      -9.041833      3.834564      6.329648
  C      -9.892814      4.221862      5.267717
  C     -10.087769      3.377054      4.195552
  C      -9.438346      2.122035      4.141466
  C      -8.622579      1.702624      5.172356
  C      -8.414632      2.542823      6.295224
  H      -3.294079      3.959003      8.279060
  H      -4.502913      3.100082      7.339534
  H      -3.659620      6.040412      6.926762
  H      -5.121620      5.450632      7.793135
  H      -8.866501      5.800207      3.138959
  H      -6.722517      5.990991     -0.896302
  H      -4.325661      6.025108     -1.625657
  H      -2.507729      6.011880      0.078738
  H      -3.041133      5.970461      2.484346
  H      -2.271807     -1.162007      4.929982
  H      -0.560448     -1.357111      4.520964
  H      -2.384172     -2.260918      2.855953
  H      -0.937920     -1.434589      2.209864
  H      -7.099047      3.001108      2.258460
  H      -5.910594      3.098210     -2.134590
  H      -4.062727      2.131941     -3.527753
  H      -2.351339      0.668823     -2.447598
  H      -2.469629      0.171048     -0.044453
  H      -4.614586     -0.503328      6.123756
  H      -3.578080     -1.473197      7.174087
  H      -5.622795     -1.059365      8.353778
  H      -4.358112     -0.077767      9.167480
  H      -7.817529      5.001841      9.129563
  H     -10.363148      5.204336      5.322116
  H     -10.735058      3.682873      3.371902
  H      -9.583629      1.478665      3.273441
  H      -8.140177      0.727732      5.129984
  N      -4.854598      2.178279      5.095430
  H      -5.410525      1.584604      5.712105
  H      -5.155562      1.951827      4.107035
  H      -5.132494      3.147124      5.279921
  N      -1.797197      3.661342      2.887489
  N      -2.171024      2.999109      3.716427
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580747002788
  N      -2.693782      3.517274      6.307328
  Mo     -2.647945      1.753177      5.331863
  N      -2.937338      0.528355      6.862405
  C      -1.853784      0.362963      7.830342
  C      -0.973927      1.603451      7.842961
  N      -0.646055      2.000240      6.447976
  C      -0.248355      3.421568      6.339413
  C      -1.488132      4.320105      6.437882
  C       0.428176      1.146783      5.867661
  C       0.095903      1.019958      4.389396
  N      -1.292212      0.612509      4.336559
  H      -1.441802      5.111098      5.669374
  H      -1.500810      4.836534      7.413926
  H       0.241827      3.544656      5.365476
  H       0.492952      3.666692      7.120004
  H       0.757459      0.292950      3.889826
  H       0.240376      1.984525      3.874726
  H       0.372835      0.153812      6.334373
  H       1.420807      1.579355      6.084205
  H      -2.233996      0.202184      8.855957
  H      -1.257178     -0.541988      7.585455
  H      -1.524712      2.434559      8.301044
  H      -0.049132      1.439906      8.423131
  C      -3.716579      3.887549      7.272237
  C      -4.376880      5.241795      7.010799
  O      -5.157285      5.217632      5.790987
  C      -4.651049      5.871477      4.711756
  O      -3.571078      6.437842      4.692552
  C      -5.620582      5.846309      3.559402
  N      -6.912391      5.803183      3.886872
  C      -7.803034      5.882256      2.869292
  N      -7.544162      5.954763      1.575256
  C      -6.225655      5.949197      1.218937
  C      -5.892825      5.964601     -0.155163
  C      -4.571462      5.959621     -0.545815
  C      -3.537743      5.944450      0.420644
  C      -3.827553      5.932105      1.768535
  C      -5.178303      5.923764      2.203863
  C      -1.498268     -0.825467      4.229286
  C      -1.855794     -1.290396      2.805917
  O      -2.621140     -0.355610      2.019174
  C      -3.660576      0.288323      2.608061
  O      -3.904240      0.140206      3.836785
  C      -4.447940      1.138645      1.733242
  N      -5.455583      1.783255      2.389427
  C      -6.300141      2.540075      1.685154
  N      -6.291972      2.766662      0.377561
  C      -5.258829      2.188748     -0.316195
  C      -5.176546      2.447731     -1.702932
  C      -4.157460      1.906679     -2.469704
  C      -3.186015      1.093517     -1.861177
  C      -3.241052      0.818465     -0.500586
  C      -4.272732      1.347285      0.311936
  C      -4.008549     -0.438708      7.041022
  C      -4.922268     -0.196139      8.243203
  O      -5.694500      1.024875      8.090892
  C      -6.921650      0.894515      7.528711
  O      -7.407226     -0.162688      7.167778
  C      -7.603580      2.231980      7.395339
  N      -7.393378      3.107919      8.373400
  C      -8.058292      4.287793      8.289012
  N      -8.893105      4.674432      7.342659
  C      -9.086375      3.802427      6.310768
  C      -9.937004      4.180683      5.245220
  C     -10.107547      3.339742      4.166024
  C      -9.438279      2.095394      4.112036
  C      -8.625997      1.682306      5.147895
  C      -8.439020      2.520494      6.275762
  H      -3.268675      3.962735      8.287117
  H      -4.484257      3.109570      7.349502
  H      -3.637156      6.050226      6.946597
  H      -5.099051      5.455912      7.811023
  H      -8.857294      5.883889      3.165534
  H      -6.712888      5.959837     -0.873959
  H      -4.315486      5.956793     -1.605068
  H      -2.496010      5.936007      0.096362
  H      -3.028600      5.926457      2.505478
  H      -2.279524     -1.151187      4.923587
  H      -0.569579     -1.357356      4.514156
  H      -2.401230     -2.247492      2.851432
  H      -0.948844     -1.433729      2.203280
  H      -7.093315      3.023917      2.262884
  H      -5.947559      3.084662     -2.139369
  H      -4.106779      2.112116     -3.541410
  H      -2.378842      0.667397     -2.462097
  H      -2.479736      0.186311     -0.053043
  H      -4.617261     -0.479683      6.126370
  H      -3.585072     -1.456001      7.173823
  H      -5.610163     -1.041852      8.366638
  H      -4.351489     -0.045472      9.167399
  H      -7.877943      4.991161      9.108943
  H     -10.423603      5.154946      5.301487
  H     -10.749951      3.640421      3.336485
  H      -9.563319      1.455694      3.237892
  H      -8.126481      0.716347      5.102907
  N      -4.840565      2.197362      5.098594
  H      -5.398685      1.597437      5.707116
  H      -5.139847      1.981263      4.107242
  H      -5.114494      3.164531      5.295249
  N      -1.774427      3.672325      2.891762
  N      -2.156146      3.010728      3.718564
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580838015208
  N      -2.694904      3.520847      6.315762
  Mo     -2.648858      1.759237      5.333927
  N      -2.937333      0.533440      6.862544
  C      -1.852405      0.366845      7.828676
  C      -0.971152      1.606823      7.841585
  N      -0.644976      2.005222      6.446589
  C      -0.250554      3.426816      6.334939
  C      -1.489914      4.322979      6.453967
  C       0.429278      1.153546      5.864171
  C       0.094211      1.022157      4.387341
  N      -1.293738      0.616199      4.339098
  H      -1.445321      5.126961      5.698771
  H      -1.498895      4.822378      7.438952
  H       0.224742      3.550902      5.353924
  H       0.502220      3.672761      7.104838
  H       0.753638      0.291807      3.889480
  H       0.240214      1.984255      3.868741
  H       0.379483      0.162012      6.333450
  H       1.420337      1.589992      6.075104
  H      -2.231452      0.206019      8.854236
  H      -1.257424     -0.538238      7.582351
  H      -1.519535      2.437767      8.302645
  H      -0.045322      1.440437      8.419956
  C      -3.719950      3.887103      7.279937
  C      -4.375563      5.244136      7.024802
  O      -5.156091      5.226666      5.804481
  C      -4.651758      5.885222      4.729337
  O      -3.573184      6.451832      4.710948
  C      -5.622961      5.865831      3.578850
  N      -6.913857      5.845393      3.907998
  C      -7.803357      5.924859      2.889821
  N      -7.543190      5.976739      1.595042
  C      -6.225740      5.949732      1.238492
  C      -5.891778      5.942771     -0.136115
  C      -4.570684      5.915903     -0.526213
  C      -3.538756      5.899278      0.441183
  C      -3.829647      5.907167      1.789408
  C      -5.179650      5.922389      2.223495
  C      -1.501065     -0.821166      4.227070
  C      -1.861944     -1.282317      2.803464
  O      -2.625024     -0.344621      2.018263
  C      -3.665228      0.297538      2.608604
  O      -3.904968      0.150168      3.838004
  C      -4.455497      1.144430      1.734307
  N      -5.459724      1.793335      2.392662
  C      -6.310193      2.542838      1.688212
  N      -6.312566      2.756938      0.377958
  C      -5.281687      2.177413     -0.318096
  C      -5.207258      2.427903     -1.706764
  C      -4.188148      1.889509     -2.473446
  C      -3.209755      1.085831     -1.864021
  C      -3.257893      0.817625     -0.502119
  C      -4.288502      1.345441      0.311174
  C      -4.007988     -0.434765      7.041277
  C      -4.918837     -0.194284      8.245991
  O      -5.692142      1.025724      8.095984
  C      -6.907670      0.895608      7.509778
  O      -7.381261     -0.160608      7.128124
  C      -7.592544      2.229439      7.375916
  N      -7.401230      3.098736      8.364823
  C      -8.075805      4.272387      8.283061
  N      -8.902215      4.659206      7.329158
  C      -9.075601      3.794563      6.286311
  C      -9.917367      4.174636      5.214206
  C     -10.070008      3.341486      4.127054
  C      -9.390483      2.102752      4.070259
  C      -8.586008      1.687874      5.111298
  C      -8.417894      2.518746      6.248301
  H      -3.273967      3.956492      8.296500
  H      -4.489752      3.110299      7.351301
  H      -3.634195      6.050532      6.964006
  H      -5.096512      5.456412      7.825690
  H      -8.856367      5.941847      3.185481
  H      -6.710707      5.938375     -0.855536
  H      -4.313633      5.895158     -1.586050
  H      -2.497704      5.872412      0.116594
  H      -3.031964      5.900018      2.527256
  H      -2.281522     -1.148577      4.921756
  H      -0.572258     -1.354805      4.508170
  H      -2.410696     -2.237374      2.849494
  H      -0.956753     -1.428203      2.199489
  H      -7.099038      3.033462      2.269239
  H      -5.982281      3.059728     -2.143384
  H      -4.142484      2.090537     -3.545477
  H      -2.402116      0.662963     -2.464390
  H      -2.490861      0.193711     -0.053146
  H      -4.617432     -0.474922      6.127235
  H      -3.584507     -1.452677      7.172016
  H      -5.604801     -1.042235      8.370390
  H      -4.346263     -0.043073      9.169672
  H      -7.913930      4.969274      9.112729
  H     -10.412531      5.144255      5.273958
  H     -10.704514      3.644109      3.292438
  H      -9.500789      1.469512      3.189465
  H      -8.077333      0.726888      5.064263
  N      -4.842210      2.204667      5.104870
  H      -5.398835      1.603433      5.714226
  H      -5.144218      1.989152      4.114417
  H      -5.115140      3.171510      5.303615
  N      -1.766258      3.683536      2.900012
  N      -2.152834      3.020657      3.723960
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580860590770
  N      -2.683596      3.514008      6.300895
  Mo     -2.637461      1.749542      5.321851
  N      -2.942598      0.534111      6.852114
  C      -1.862605      0.362953      7.823588
  C      -0.973838      1.597413      7.839985
  N      -0.636277      1.993667      6.447598
  C      -0.239560      3.414328      6.335545
  C      -1.478221      4.314279      6.436559
  C       0.438913      1.138801      5.873287
  C       0.110672      1.001481      4.394604
  N      -1.278501      0.597519      4.342860
  H      -1.423148      5.107070      5.669814
  H      -1.491021      4.827537      7.414367
  H       0.247035      3.534067      5.360028
  H       0.503992      3.662314      7.113516
  H       0.770270      0.266572      3.902753
  H       0.263072      1.961337      3.872802
  H       0.387666      0.149663      6.348048
  H       1.430180      1.576695      6.084027
  H      -2.247595      0.207901      8.847586
  H      -1.273104     -0.546576      7.581386
  H      -1.518250      2.432234      8.298412
  H      -0.052453      1.424103      8.423981
  C      -3.705660      3.874399      7.271830
  C      -4.363660      5.232253      7.028219
  O      -5.155396      5.216593      5.814409
  C      -4.671052      5.900851      4.745723
  O      -3.603204      6.488051      4.727761
  C      -5.649324      5.879920      3.600857
  N      -6.936683      5.848732      3.936291
  C      -7.831895      5.924087      2.923002
  N      -7.578066      5.988834      1.628057
  C      -6.263340      5.976058      1.265002
  C      -5.934994      5.985326     -0.111955
  C      -4.615287      5.966381     -0.508660
  C      -3.580228      5.939366      0.454150
  C      -3.865623      5.933727      1.804687
  C      -5.212813      5.944797      2.244498
  C      -1.486988     -0.839495      4.229679
  C      -1.845651     -1.305549      2.806123
  O      -2.599954     -0.366723      2.012850
  C      -3.640214      0.282690      2.596930
  O      -3.880995      0.141844      3.826141
  C      -4.423190      1.128652      1.716143
  N      -5.427782      1.785098      2.368161
  C      -6.276530      2.528625      1.655258
  N      -6.277419      2.730427      0.342189
  C      -5.242203      2.149175     -0.346673
  C      -5.159013      2.396042     -1.735703
  C      -4.130654      1.862784     -2.491808
  C      -3.153696      1.064502     -1.872938
  C      -3.212069      0.797053     -0.511670
  C      -4.250397      1.323037      0.292638
  C      -4.021552     -0.424309      7.034778
  C      -4.925500     -0.168237      8.239498
  O      -5.686388      1.057075      8.083399
  C      -6.902814      0.931670      7.499515
  O      -7.382218     -0.124499      7.123607
  C      -7.583758      2.264571      7.363569
  N      -7.370714      3.143785      8.339386
  C      -8.053360      4.311946      8.264787
  N      -8.904893      4.686333      7.328258
  C      -9.099524      3.812230      6.296965
  C      -9.969123      4.180390      5.243095
  C     -10.145482      3.336901      4.167049
  C      -9.464498      2.098070      4.104758
  C      -8.633069      1.695649      5.128856
  C      -8.438238      2.538894      6.253748
  H      -3.256151      3.939525      8.287338
  H      -4.474693      3.096047      7.341456
  H      -3.623868      6.040353      6.961500
  H      -5.076628      5.441884      7.837968
  H      -8.882801      5.926190      3.223356
  H      -6.756103      5.985114     -0.828366
  H      -4.362170      5.957506     -1.570765
  H      -2.540892      5.914931      0.122686
  H      -3.065206      5.920157      2.538909
  H      -2.269721     -1.165679      4.922923
  H      -0.558826     -1.373503      4.513044
  H      -2.403008     -2.257295      2.857034
  H      -0.938196     -1.462957      2.206141
  H      -7.066079      3.027465      2.232177
  H      -5.931650      3.025809     -2.179791
  H      -4.076412      2.064100     -3.562887
  H      -2.338518      0.646738     -2.464743
  H      -2.445304      0.178728     -0.054340
  H      -4.630836     -0.465181      6.120960
  H      -3.607625     -1.444838      7.171929
  H      -5.617862     -1.009505      8.372573
  H      -4.347772     -0.016335      9.160195
  H      -7.877798      5.014796      9.085606
  H     -10.466317      5.149285      5.308574
  H     -10.800014      3.630159      3.345450
  H      -9.595239      1.455624      3.232333
  H      -8.120687      0.736401      5.078632
  N      -4.831185      2.200762      5.080811
  H      -5.391355      1.601162      5.689147
  H      -5.127819      1.981876      4.089718
  H      -5.101748      3.168880      5.277014
  N      -1.763011      3.670265      2.877790
  N      -2.137704      3.008137      3.707144
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580928253777
  N      -2.678051      3.521251      6.313774
  Mo     -2.637327      1.757786      5.331769
  N      -2.939926      0.541429      6.863111
  C      -1.854786      0.369434      7.828958
  C      -0.965902      1.603969      7.843423
  N      -0.632471      1.997651      6.448835
  C      -0.235572      3.417965      6.330113
  C      -1.471914      4.318282      6.453923
  C       0.439693      1.141504      5.871509
  C       0.104619      1.003764      4.394542
  N      -1.284843      0.602244      4.348386
  H      -1.420203      5.123115      5.699014
  H      -1.478451      4.818344      7.438688
  H       0.232936      3.536215      5.345184
  H       0.523434      3.666534      7.093706
  H       0.760136      0.266657      3.901883
  H       0.256577      1.962537      3.870942
  H       0.389763      0.152266      6.346870
  H       1.431861      1.579068      6.077920
  H      -2.233964      0.210381      8.854623
  H      -1.265696     -0.538558      7.579867
  H      -1.509130      2.438916      8.303030
  H      -0.043075      1.430699      8.424737
  C      -3.702381      3.884122      7.280485
  C      -4.354771      5.244229      7.035521
  O      -5.139893      5.233074      5.816489
  C      -4.650974      5.918120      4.750204
  O      -3.583307      6.507656      4.735200
  C      -5.628578      5.898225      3.603962
  N      -6.915303      5.882363      3.939283
  C      -7.810616      5.958635      2.926316
  N      -7.558798      6.010121      1.632812
  C      -6.244662      5.979492      1.269255
  C      -5.917065      5.966290     -0.108127
  C      -4.596965      5.918665     -0.506208
  C      -3.560937      5.891367      0.455440
  C      -3.845504      5.913103      1.806054
  C      -5.192974      5.946400      2.247409
  C      -1.498056     -0.833031      4.230644
  C      -1.862363     -1.289618      2.805879
  O      -2.616049     -0.345808      2.019121
  C      -3.654786      0.300313      2.610276
  O      -3.890447      0.156621      3.840874
  C      -4.446248      1.144958      1.734277
  N      -5.449026      1.796543      2.393384
  C      -6.307545      2.536752      1.687643
  N      -6.320088      2.738080      0.374927
  C      -5.286829      2.161926     -0.321684
  C      -5.216838      2.408234     -1.711982
  C      -4.193698      1.876570     -2.477818
  C      -3.208188      1.081720     -1.867143
  C      -3.252316      0.816658     -0.504461
  C      -4.285797      1.339540      0.309229
  C      -4.013468     -0.423616      7.044925
  C      -4.922664     -0.175885      8.249440
  O      -5.694365      1.043240      8.093299
  C      -6.903577      0.910095      7.495703
  O      -7.371418     -0.150246      7.114477
  C      -7.591783      2.239849      7.350547
  N      -7.400912      3.117623      8.331266
  C      -8.087871      4.283504      8.244106
  N      -8.921606      4.658181      7.290680
  C      -9.091914      3.785783      6.254639
  C      -9.939408      4.154091      5.181463
  C     -10.090382      3.312084      4.099943
  C      -9.406110      2.074156      4.052043
  C      -8.595073      1.671958      5.094274
  C      -8.425277      2.514170      6.224024
  H      -3.256464      3.945603      8.297212
  H      -4.473583      3.108917      7.344938
  H      -3.611502      6.050009      6.975004
  H      -5.072006      5.454666      7.841755
  H      -8.860703      5.975235      3.227229
  H      -6.738466      5.968835     -0.824039
  H      -4.344449      5.886483     -1.568486
  H      -2.521025      5.843722      0.122845
  H      -3.043660      5.900807      2.537906
  H      -2.279748     -1.158856      4.924985
  H      -0.571780     -1.371466      4.508837
  H      -2.420757     -2.239324      2.854107
  H      -0.958227     -1.445595      2.202403
  H      -7.096408      3.028125      2.268661
  H      -5.996326      3.034319     -2.149666
  H      -4.150397      2.075721     -3.550488
  H      -2.397481      0.664488     -2.467154
  H      -2.479119      0.201110     -0.053792
  H      -4.621400     -0.466765      6.129974
  H      -3.592955     -1.441670      7.181386
  H      -5.608033     -1.023453      8.381658
  H      -4.347622     -0.018354      9.170584
  H      -7.930796      4.984464      9.068463
  H     -10.439204      5.122269      5.236131
  H     -10.728253      3.605575      3.264190
  H      -9.517911      1.432431      3.176829
  H      -8.079993      0.713638      5.055449
  N      -4.829610      2.217918      5.093378
  H      -5.391266      1.617917      5.699390
  H      -5.129471      2.005272      4.101701
  H      -5.097213      3.185876      5.293141
  N      -1.747971      3.674695      2.892563
  N      -2.131816      3.015251      3.719591
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580965036172
  N      -2.680726      3.523256      6.312869
  Mo     -2.640310      1.759613      5.329970
  N      -2.939559      0.541826      6.862541
  C      -1.853287      0.372332      7.827256
  C      -0.965606      1.607728      7.840449
  N      -0.634170      2.001012      6.445488
  C      -0.238362      3.421217      6.325907
  C      -1.474804      4.320481      6.452400
  C       0.437858      1.145435      5.867188
  C       0.101859      1.008086      4.390689
  N      -1.287241      0.605597      4.344616
  H      -1.424639      5.126810      5.698576
  H      -1.480290      4.819828      7.437775
  H       0.226984      3.540101      5.339661
  H       0.522431      3.670254      7.087135
  H       0.758156      0.272313      3.897166
  H       0.251742      1.967218      3.867779
  H       0.387491      0.155974      6.341354
  H       1.430038      1.582366      6.074384
  H      -2.230928      0.212962      8.853533
  H      -1.262830     -0.534879      7.578378
  H      -1.509064      2.442276      8.300344
  H      -0.042095      1.435362      8.420612
  C      -3.703947      3.885133      7.280897
  C      -4.355466      5.246067      7.037539
  O      -5.141954      5.236961      5.819684
  C      -4.652403      5.919132      4.753650
  O      -3.581883      6.500466      4.736763
  C      -5.629391      5.900726      3.606789
  N      -6.917431      5.891653      3.941340
  C      -7.811199      5.968322      2.925661
  N      -7.556382      6.012189      1.630104
  C      -6.241010      5.976744      1.268390
  C      -5.911227      5.964656     -0.108110
  C      -4.591122      5.920840     -0.501629
  C      -3.556287      5.892940      0.462869
  C      -3.842683      5.911378      1.812103
  C      -5.191193      5.944344      2.249704
  C      -1.500339     -0.829995      4.230766
  C      -1.865037     -1.288329      2.806633
  O      -2.618679     -0.344760      2.019880
  C      -3.657270      0.302399      2.609673
  O      -3.895342      0.159713      3.839914
  C      -4.447069      1.146155      1.731664
  N      -5.448675      1.801894      2.387992
  C      -6.304601      2.542213      1.680193
  N      -6.315231      2.739906      0.367832
  C      -5.282936      2.158511     -0.326976
  C      -5.211677      2.398959     -1.718003
  C      -4.189228      1.862780     -2.481527
  C      -3.205241      1.070020     -1.867021
  C      -3.250689      0.810552     -0.503629
  C      -4.284296      1.336624      0.306843
  C      -4.009893     -0.427186      7.043227
  C      -4.922032     -0.184322      8.248496
  O      -5.697084      1.034095      8.094559
  C      -6.907024      0.901319      7.497678
  O      -7.374837     -0.159224      7.116885
  C      -7.596376      2.232203      7.355560
  N      -7.405149      3.109234      8.338257
  C      -8.088165      4.277931      8.251267
  N      -8.918316      4.656151      7.296203
  C      -9.088025      3.785355      6.257920
  C      -9.930926      4.157624      5.182388
  C     -10.085240      3.316141      4.101342
  C      -9.409553      2.074919      4.056733
  C      -8.601619      1.669234      5.099942
  C      -8.427637      2.510633      6.228533
  H      -3.257228      3.944501      8.297219
  H      -4.475318      3.110420      7.344670
  H      -3.611219      6.049963      6.975358
  H      -5.071030      5.458245      7.844083
  H      -8.862205      5.990732      3.225694
  H      -6.731449      5.969441     -0.826408
  H      -4.337646      5.893707     -1.562118
  H      -2.516623      5.849517      0.134172
  H      -3.041644      5.900643      2.546653
  H      -2.281650     -1.154042      4.926158
  H      -0.573997     -1.368273      4.510063
  H      -2.422781     -2.237847      2.854589
  H      -0.961114     -1.443706      2.203297
  H      -7.092350      3.038440      2.259793
  H      -5.990558      3.022280     -2.158973
  H      -4.145054      2.057110     -3.554851
  H      -2.394894      0.649469     -2.464993
  H      -2.479051      0.195914     -0.050383
  H      -4.617775     -0.470583      6.127963
  H      -3.585882     -1.444810      7.177835
  H      -5.605798     -1.034178      8.378278
  H      -4.348388     -0.027243      9.170939
  H      -7.931025      4.978015      9.078282
  H     -10.425460      5.127933      5.235203
  H     -10.721168      3.612304      3.264960
  H      -9.525960      1.433093      3.183715
  H      -8.093903      0.708092      5.063720
  N      -4.831881      2.219111      5.093775
  H      -5.392474      1.619413      5.700247
  H      -5.133575      2.006539      4.102437
  H      -5.099258      3.186897      5.294245
  N      -1.758335      3.677688      2.890340
  N      -2.138924      3.017372      3.718578
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580993656573
  N      -2.674239      3.522428      6.311096
  Mo     -2.636542      1.756850      5.330348
  N      -2.939632      0.542346      6.864357
  C      -1.852980      0.369884      7.828335
  C      -0.962554      1.602880      7.841691
  N      -0.629765      1.995740      6.446993
  C      -0.231976      3.415569      6.328625
  C      -1.466678      4.317102      6.450235
  C       0.441270      1.138670      5.868996
  C       0.105039      1.000126      4.392427
  N      -1.284709      0.599084      4.346560
  H      -1.412958      5.120803      5.694025
  H      -1.472428      4.820057      7.433825
  H       0.236362      3.533958      5.344016
  H       0.526398      3.663305      7.092251
  H       0.760416      0.262695      3.899638
  H       0.256429      1.958642      3.868478
  H       0.390323      0.149477      6.343886
  H       1.433843      1.575263      6.075442
  H      -2.230146      0.210421      8.854816
  H      -1.264766     -0.538427      7.578005
  H      -1.504211      2.438675      8.301417
  H      -0.039716      1.428233      8.422366
  C      -3.695786      3.884880      7.280745
  C      -4.344702      5.246881      7.038342
  O      -5.133415      5.237352      5.821721
  C      -4.647398      5.920235      4.755471
  O      -3.578518      6.504231      4.736132
  C      -5.627429      5.900003      3.610847
  N      -6.914497      5.890301      3.949042
  C      -7.811459      5.965055      2.936039
  N      -7.560026      6.007948      1.639889
  C      -6.245366      5.974195      1.274510
  C      -5.919097      5.962580     -0.102806
  C      -4.600116      5.920635     -0.499511
  C      -3.562861      5.894556      0.462458
  C      -3.845804      5.912804      1.812266
  C      -5.193009      5.943503      2.252850
  C      -1.500331     -0.835873      4.230645
  C      -1.867546     -1.292110      2.806325
  O      -2.619078     -0.344600      2.021132
  C      -3.655994      0.303950      2.612454
  O      -3.891836      0.161539      3.843624
  C      -4.446156      1.149115      1.736071
  N      -5.448887      1.801986      2.393118
  C      -6.307861      2.539391      1.685423
  N      -6.320182      2.737789      0.372820
  C      -5.284901      2.162677     -0.321697
  C      -5.213373      2.407587     -1.711728
  C      -4.188155      1.876822     -2.475913
  C      -3.201738      1.085240     -1.862828
  C      -3.247240      0.822177     -0.499890
  C      -4.283656      1.342747      0.311231
  C      -4.012250     -0.422704      7.047929
  C      -4.922960     -0.169564      8.250284
  O      -5.695469      1.048152      8.087497
  C      -6.904170      0.912433      7.489348
  O      -7.369639     -0.149618      7.110853
  C      -7.594721      2.241338      7.341308
  N      -7.401046      3.124911      8.317420
  C      -8.087599      4.291010      8.226912
  N      -8.924041      4.660969      7.274438
  C      -9.096294      3.783444      6.242782
  C      -9.947029      4.146040      5.171017
  C     -10.104969      3.297154      4.096701
  C      -9.423596      2.058180      4.054190
  C      -8.608129      1.662063      5.094377
  C      -8.431864      2.510798      6.217209
  H      -3.248297      3.942173      8.296994
  H      -4.468855      3.111557      7.343769
  H      -3.598850      6.048959      6.973335
  H      -5.058241      5.461714      7.845822
  H      -8.861746      5.986256      3.239035
  H      -6.740825      5.966354     -0.819269
  H      -4.349355      5.893432     -1.560884
  H      -2.524220      5.852540      0.131263
  H      -3.042888      5.903522      2.544722
  H      -2.281291     -1.160051      4.926663
  H      -0.574164     -1.375679      4.508070
  H      -2.428883     -2.240849      2.854025
  H      -0.963536     -1.449989      2.202308
  H      -7.097652      3.030717      2.264625
  H      -5.994256      3.030104     -2.151651
  H      -4.143615      2.074663     -3.548560
  H      -2.389148      0.669307     -2.461204
  H      -2.473374      0.209012     -0.047464
  H      -4.620262     -0.468549      6.133034
  H      -3.591367     -1.440121      7.187720
  H      -5.608234     -1.016221      8.386928
  H      -4.348122     -0.006801      9.170512
  H      -7.927984      4.996510      9.048666
  H     -10.445424      5.114842      5.221550
  H     -10.746706      3.586090      3.262816
  H      -9.541280      1.410603      3.184548
  H      -8.095399      0.702623      5.060215
  N      -4.827479      2.221728      5.095583
  H      -5.389290      1.622538      5.701828
  H      -5.130129      2.010190      4.104376
  H      -5.092655      3.189837      5.297551
  N      -1.754549      3.673010      2.886822
  N      -2.133250      3.013620      3.716957
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581018986464
  N      -2.668732      3.523158      6.308881
  Mo     -2.631665      1.756884      5.327175
  N      -2.941058      0.545288      6.862214
  C      -1.854835      0.371250      7.826978
  C      -0.962108      1.602754      7.841321
  N      -0.626321      1.993945      6.447151
  C      -0.227239      3.413085      6.327125
  C      -1.460588      4.316007      6.450734
  C       0.444911      1.135631      5.871640
  C       0.110291      0.994914      4.394837
  N      -1.280045      0.595447      4.347524
  H      -1.404443      5.121989      5.696721
  H      -1.465852      4.817270      7.435475
  H       0.238345      3.530322      5.341063
  H       0.533470      3.660771      7.088357
  H       0.765657      0.256025      3.904260
  H       0.263208      1.952341      3.869586
  H       0.392884      0.147260      6.347836
  H       1.437766      1.571848      6.078396
  H      -2.232652      0.211903      8.853428
  H      -1.267613     -0.537984      7.576531
  H      -1.502779      2.439886      8.299883
  H      -0.040689      1.426332      8.423798
  C      -3.688894      3.880978      7.282215
  C      -4.338256      5.244130      7.047641
  O      -5.129913      5.237859      5.832802
  C      -4.651910      5.932432      4.770566
  O      -3.587431      6.524876      4.751210
  C      -5.635278      5.912831      3.628441
  N      -6.921131      5.909150      3.969705
  C      -7.820598      5.984197      2.958842
  N      -7.571847      6.022531      1.662767
  C      -6.258141      5.982949      1.294278
  C      -5.934150      5.964357     -0.084052
  C      -4.615941      5.912636     -0.482969
  C      -3.577208      5.885244      0.477344
  C      -3.857885      5.912076      1.827806
  C      -5.204112      5.951015      2.270216
  C      -1.498176     -0.838775      4.230330
  C      -1.864506     -1.293374      2.805004
  O      -2.612039     -0.343052      2.019835
  C      -3.648837      0.307181      2.609625
  O      -3.884512      0.166909      3.841127
  C      -4.438844      1.150077      1.731395
  N      -5.441061      1.805354      2.386392
  C      -6.303073      2.536503      1.676080
  N      -6.319061      2.726712      0.362438
  C      -5.282304      2.152314     -0.330309
  C      -5.212669      2.391491     -1.721384
  C      -4.185612      1.861895     -2.483839
  C      -3.195931      1.076436     -1.868234
  C      -3.239808      0.818481     -0.504423
  C      -4.277867      1.338630      0.305496
  C      -4.014941     -0.417950      7.046011
  C      -4.924818     -0.161685      8.248249
  O      -5.698147      1.054966      8.082699
  C      -6.907689      0.917301      7.486507
  O      -7.374270     -0.146018      7.113847
  C      -7.597233      2.245454      7.333030
  N      -7.399543      3.133018      8.304018
  C      -8.084697      4.298984      8.209738
  N      -8.922155      4.666231      7.257375
  C      -9.097667      3.785405      6.230247
  C      -9.948767      4.145672      5.158120
  C     -10.109504      3.293175      4.086587
  C      -9.430099      2.052641      4.046926
  C      -8.614309      1.659049      5.087954
  C      -8.435506      2.511674      6.208688
  H      -3.240231      3.932386      8.298200
  H      -4.462126      3.107362      7.341878
  H      -3.592453      6.046743      6.982468
  H      -5.049640      5.456901      7.857806
  H      -8.870473      6.011556      3.264603
  H      -6.756327      5.969368     -0.799757
  H      -4.366953      5.877833     -1.545410
  H      -2.539317      5.834232      0.144159
  H      -3.053459      5.901632      2.558435
  H      -2.280580     -1.161827      4.925265
  H      -0.573318     -1.380735      4.508487
  H      -2.428800     -2.240200      2.850731
  H      -0.959978     -1.453571      2.202467
  H      -7.092642      3.030055      2.254277
  H      -5.996252      3.009183     -2.163537
  H      -4.142249      2.055690     -3.557200
  H      -2.381986      0.661234     -2.465508
  H      -2.463336      0.209949     -0.050095
  H      -4.623225     -0.463651      6.131275
  H      -3.595407     -1.435626      7.187409
  H      -5.609902     -1.007904      8.388232
  H      -4.348670      0.003882      9.167289
  H      -7.922489      5.007105      9.027788
  H     -10.445713      5.115424      5.206259
  H     -10.751177      3.580520      3.251943
  H      -9.549481      1.401988      3.178502
  H      -8.101948      0.698812      5.055534
  N      -4.820755      2.228752      5.087659
  H      -5.385407      1.631455      5.693322
  H      -5.122701      2.017685      4.095761
  H      -5.082799      3.197928      5.289132
  N      -1.752000      3.670799      2.881343
  N      -2.126516      3.012375      3.713609
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581042683958
  N      -2.662841      3.525221      6.307364
  Mo     -2.628814      1.756810      5.326713
  N      -2.942314      0.548559      6.864081
  C      -1.853788      0.371586      7.826079
  C      -0.959338      1.601630      7.840711
  N      -0.622642      1.991472      6.446478
  C      -0.221732      3.409928      6.324857
  C      -1.453035      4.315023      6.450716
  C       0.447480      1.131405      5.871607
  C       0.111303      0.987808      4.395386
  N      -1.279438      0.590011      4.350182
  H      -1.394575      5.122526      5.698569
  H      -1.457050      4.815387      7.435894
  H       0.240715      3.525928      5.337115
  H       0.541877      3.656718      7.083487
  H       0.765305      0.246837      3.906255
  H       0.264786      1.943968      3.867783
  H       0.395379      0.143769      6.349537
  H       1.440784      1.567460      6.076329
  H      -2.228877      0.209420      8.853150
  H      -1.267866     -0.537340      7.571242
  H      -1.498900      2.439696      8.298830
  H      -0.038565      1.423706      8.423769
  C      -3.681548      3.881904      7.282803
  C      -4.327605      5.247377      7.053104
  O      -5.121033      5.244750      5.838859
  C      -4.647390      5.945979      4.779273
  O      -3.585878      6.544610      4.760164
  C      -5.633242      5.926610      3.638558
  N      -6.917803      5.928916      3.982999
  C      -7.819399      6.002209      2.973475
  N      -7.573545      6.033203      1.676612
  C      -6.260863      5.988241      1.305205
  C      -5.940115      5.963658     -0.073444
  C      -4.623133      5.903465     -0.474663
  C      -3.582091      5.874419      0.482944
  C      -3.859573      5.909478      1.833602
  C      -5.204914      5.956778      2.278821
  C      -1.501420     -0.843139      4.231041
  C      -1.871848     -1.293872      2.805405
  O      -2.614742     -0.337833      2.022741
  C      -3.649484      0.314409      2.613893
  O      -3.883064      0.175260      3.846562
  C      -4.440462      1.156603      1.736310
  N      -5.442683      1.812012      2.391511
  C      -6.309086      2.538098      1.681015
  N      -6.329013      2.723505      0.366872
  C      -5.289760      2.152568     -0.325966
  C      -5.222353      2.389703     -1.717571
  C      -4.192887      1.864401     -2.479920
  C      -3.198368      1.085695     -1.863418
  C      -3.240048      0.829574     -0.499256
  C      -4.281058      1.344392      0.310113
  C      -4.015930     -0.414549      7.049309
  C      -4.925719     -0.154817      8.251138
  O      -5.700195      1.060252      8.080122
  C      -6.908856      0.918314      7.483640
  O      -7.373940     -0.147396      7.115912
  C      -7.598773      2.245168      7.321547
  N      -7.403609      3.138819      8.288170
  C      -8.089343      4.304013      8.185910
  N      -8.924237      4.665545      7.229046
  C      -9.096834      3.778333      6.206474
  C      -9.945572      4.131168      5.130008
  C     -10.106330      3.270064      4.064939
  C      -9.429637      2.027936      4.036705
  C      -8.614733      1.642415      5.081318
  C      -8.435035      2.504147      6.194537
  H      -3.232585      3.927566      8.298832
  H      -4.456863      3.110301      7.339084
  H      -3.579661      6.048310      6.987750
  H      -5.037321      5.461000      7.864729
  H      -8.868236      6.034634      3.281581
  H      -6.763211      5.970732     -0.787798
  H      -4.377268      5.863542     -1.536922
  H      -2.545198      5.816005      0.147911
  H      -3.053235      5.899478      2.561914
  H      -2.283507     -1.165213      4.926938
  H      -0.577636     -1.388010      4.506725
  H      -2.441281     -2.237396      2.849787
  H      -0.968940     -1.457873      2.201961
  H      -7.099594      3.030256      2.259147
  H      -6.009573      3.002601     -2.160060
  H      -4.151355      2.056364     -3.553932
  H      -2.382341      0.674308     -2.460471
  H      -2.459806      0.226201     -0.044361
  H      -4.624672     -0.461475      6.134777
  H      -3.596472     -1.432007      7.192746
  H      -5.610253     -1.001177      8.395232
  H      -4.349004      0.015548      9.169243
  H      -7.929565      5.016886      9.000680
  H     -10.442412      5.101479      5.170568
  H     -10.747434      3.551292      3.227876
  H      -9.551711      1.369485      3.175637
  H      -8.104583      0.681143      5.058358
  N      -4.816492      2.237711      5.088272
  H      -5.382895      1.644493      5.696497
  H      -5.121484      2.025192      4.097588
  H      -5.074236      3.208407      5.288153
  N      -1.749190      3.666037      2.876866
  N      -2.121426      3.009890      3.711723
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581064203393
  N      -2.658575      3.528165      6.307827
  Mo     -2.627122      1.758458      5.327118
  N      -2.942522      0.550707      6.865443
  C      -1.852159      0.371355      7.825060
  C      -0.957339      1.601017      7.840401
  N      -0.620745      1.990462      6.446040
  C      -0.217493      3.408157      6.323801
  C      -1.446872      4.315147      6.453370
  C       0.448507      1.129147      5.871136
  C       0.111355      0.985596      4.394946
  N      -1.279718      0.589109      4.350685
  H      -1.387374      5.125658      5.704627
  H      -1.449603      4.812161      7.440206
  H       0.241618      3.523620      5.334292
  H       0.549437      3.653082      7.079749
  H       0.764644      0.244092      3.905695
  H       0.264913      1.941812      3.866891
  H       0.395221      0.141294      6.349053
  H       1.442463      1.564143      6.075818
  H      -2.224942      0.205644      8.852495
  H      -1.266350     -0.536615      7.566226
  H      -1.496821      2.439144      8.298460
  H      -0.036820      1.422721      8.423617
  C      -3.675545      3.884778      7.285021
  C      -4.317232      5.252735      7.058993
  O      -5.112961      5.253871      5.846109
  C      -4.641360      5.955352      4.786980
  O      -3.578991      6.550613      4.765137
  C      -5.629867      5.939000      3.648391
  N      -6.913564      5.950254      3.995323
  C      -7.816531      6.024369      2.986545
  N      -7.573021      6.046503      1.689178
  C      -6.261053      5.992519      1.315755
  C      -5.942449      5.957295     -0.063084
  C      -4.626301      5.886345     -0.465316
  C      -3.583609      5.857690      0.490874
  C      -3.859055      5.903352      1.841442
  C      -5.203797      5.960485      2.287851
  C      -1.504628     -0.843155      4.229423
  C      -1.877590     -1.289355      2.803151
  O      -2.618714     -0.328383      2.024518
  C      -3.651668      0.324691      2.617480
  O      -3.883236      0.186116      3.851289
  C      -4.443984      1.165896      1.741074
  N      -5.445962      1.821714      2.396380
  C      -6.316038      2.543130      1.685725
  N      -6.339915      2.723147      0.370999
  C      -5.299225      2.154121     -0.322216
  C      -5.234865      2.387320     -1.714560
  C      -4.204276      1.864222     -2.477177
  C      -3.205029      1.092556     -1.859816
  C      -3.243512      0.840665     -0.494708
  C      -4.286396      1.351964      0.314357
  C      -4.015908     -0.412599      7.050610
  C      -4.926402     -0.151909      8.252158
  O      -5.703916      1.060881      8.076009
  C      -6.915078      0.913554      7.485802
  O      -7.382701     -0.154866      7.130215
  C      -7.604162      2.240240      7.313853
  N      -7.408961      3.140558      8.273950
  C      -8.090314      4.307647      8.160628
  N      -8.920680      4.664902      7.198373
  C      -9.093332      3.770398      6.182509
  C      -9.936681      4.117570      5.099995
  C     -10.097391      3.247910      4.041545
  C      -9.426532      2.002555      4.026622
  C      -8.616591      1.622798      5.077319
  C      -8.436307      2.493457      6.183065
  H      -3.225966      3.925287      8.300842
  H      -4.453533      3.116120      7.339204
  H      -3.566770      6.050801      6.992722
  H      -5.024619      5.468519      7.871694
  H      -8.864224      6.064327      3.295899
  H      -6.766124      5.964742     -0.777000
  H      -4.382614      5.837683     -1.527560
  H      -2.547412      5.790757      0.155458
  H      -3.051526      5.893817      2.568957
  H      -2.286688     -1.165013      4.925540
  H      -0.581705     -1.390373      4.503194
  H      -2.449309     -2.231906      2.844242
  H      -0.975286     -1.453196      2.198573
  H      -7.106619      3.034915      2.263881
  H      -6.025572      2.995137     -2.157344
  H      -4.165373      2.052848     -3.551790
  H      -2.387777      0.683399     -2.456853
  H      -2.459629      0.242739     -0.039159
  H      -4.625190     -0.459027      6.136243
  H      -3.596359     -1.430087      7.194227
  H      -5.609342     -0.999137      8.398977
  H      -4.350156      0.023020      9.169653
  H      -7.930107      5.026512      8.970048
  H     -10.429893      5.089878      5.130421
  H     -10.734423      3.524727      3.199708
  H      -9.549146      1.336795      3.171078
  H      -8.111098      0.659071      5.064132
  N      -4.813394      2.247606      5.092241
  H      -5.381548      1.657538      5.701754
  H      -5.121317      2.036524      4.102169
  H      -5.066686      3.219149      5.292780
  N      -1.752849      3.665156      2.873461
  N      -2.120853      3.010320      3.711468
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581086983137
  N      -2.656688      3.529929      6.306675
  Mo     -2.626510      1.758780      5.326646
  N      -2.942624      0.550735      6.865545
  C      -1.851345      0.369928      7.823696
  C      -0.957381      1.600124      7.839947
  N      -0.620470      1.989780      6.445648
  C      -0.215213      3.406911      6.323802
  C      -1.443402      4.315255      6.453480
  C       0.448627      1.127597      5.871190
  C       0.111243      0.982921      4.395374
  N      -1.280005      0.587730      4.351950
  H      -1.383298      5.126879      5.706330
  H      -1.446122      4.810022      7.441261
  H       0.244346      3.522016      5.334438
  H       0.551952      3.650073      7.079990
  H       0.764180      0.240938      3.906669
  H       0.265102      1.938500      3.866393
  H       0.395104      0.140326      6.349732
  H       1.442535      1.562236      6.075497
  H      -2.222846      0.201232      8.851127
  H      -1.264784     -0.536854      7.562249
  H      -1.497974      2.437790      8.297496
  H      -0.037135      1.422722      8.423768
  C      -3.672050      3.888118      7.284907
  C      -4.311320      5.257471      7.060327
  O      -5.108368      5.260356      5.848147
  C      -4.636245      5.960515      4.788099
  O      -3.572953      6.554520      4.765211
  C      -5.625571      5.945031      3.650359
  N      -6.909009      5.963625      3.999118
  C      -7.812488      6.040074      2.990971
  N      -7.570272      6.055558      1.693063
  C      -6.258785      5.993119      1.318149
  C      -5.941930      5.949290     -0.060529
  C      -4.626620      5.872310     -0.463741
  C      -3.582903      5.846004      0.491238
  C      -3.856832      5.898735      1.841732
  C      -5.200769      5.961406      2.289256
  C      -1.507322     -0.843772      4.228320
  C      -1.882985     -1.285697      2.801604
  O      -2.621958     -0.320241      2.026595
  C      -3.653261      0.333474      2.621171
  O      -3.883314      0.194444      3.855940
  C      -4.447139      1.173803      1.746345
  N      -5.450526      1.827218      2.401944
  C      -6.323656      2.544765      1.691306
  N      -6.349592      2.723059      0.376337
  C      -5.306777      2.157950     -0.317080
  C      -5.244214      2.390314     -1.709511
  C      -4.211549      1.871751     -2.472225
  C      -3.207796      1.106227     -1.854796
  C      -3.244528      0.855160     -0.489493
  C      -4.290071      1.361025      0.319436
  C      -4.016512     -0.412308      7.050199
  C      -4.926869     -0.151979      8.252259
  O      -5.706467      1.059575      8.072799
  C      -6.921790      0.908084      7.492434
  O      -7.394314     -0.162072      7.149687
  C      -7.608602      2.235511      7.312485
  N      -7.413338      3.140793      8.267903
  C      -8.089021      4.310505      8.144954
  N      -8.914329      4.664863      7.177507
  C      -9.088083      3.764022      6.166860
  C      -9.927077      4.106739      5.079742
  C     -10.089284      3.229805      4.027849
  C      -9.424188      1.981472      4.023925
  C      -8.618172      1.606029      5.079005
  C      -8.436873      2.484158      6.178304
  H      -3.221578      3.926773      8.300399
  H      -4.452101      3.121662      7.339818
  H      -3.559779      6.054484      6.994043
  H      -5.017881      5.474054      7.873596
  H      -8.859902      6.088979      3.301639
  H      -6.766269      5.955244     -0.773615
  H      -4.384635      5.816908     -1.526029
  H      -2.547318      5.774689      0.155668
  H      -3.048981      5.890102      2.568913
  H      -2.289309     -1.165556      4.924585
  H      -0.585089     -1.392913      4.500143
  H      -2.457435     -2.226254      2.839922
  H      -0.982167     -1.450171      2.195506
  H      -7.114656      3.035989      2.270279
  H      -6.038068      2.993989     -2.151978
  H      -4.174472      2.059445     -3.546903
  H      -2.388455      0.701150     -2.451640
  H      -2.457080      0.262227     -0.033777
  H      -4.626484     -0.457012      6.136097
  H      -3.597682     -1.430441      7.192394
  H      -5.608624     -1.000099      8.400397
  H      -4.351131      0.025673      9.169610
  H      -7.928399      5.034557      8.950252
  H     -10.416732      5.080863      5.101871
  H     -10.723068      3.503106      3.182584
  H      -9.547947      1.309689      3.173468
  H      -8.117720      0.639760      5.073560
  N      -4.812304      2.254339      5.096935
  H      -5.380990      1.669816      5.711230
  H      -5.123702      2.040434      4.108781
  H      -5.061629      3.227570      5.294065
  N      -1.753809      3.661513      2.870429
  N      -2.120912      3.008678      3.710324
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581111135739
  N      -2.654679      3.530545      6.305252
  Mo     -2.625721      1.757712      5.326133
  N      -2.942323      0.548554      6.864776
  C      -1.851669      0.366879      7.823047
  C      -0.959014      1.597976      7.840306
  N      -0.620841      1.987659      6.446078
  C      -0.212658      3.404092      6.324711
  C      -1.439654      4.314300      6.452003
  C       0.448310      1.124115      5.873087
  C       0.112186      0.979363      4.397177
  N      -1.279273      0.585790      4.353579
  H      -1.378763      5.125194      5.704537
  H      -1.442672      4.808029      7.440043
  H       0.250267      3.517872      5.336695
  H       0.552929      3.645486      7.083151
  H       0.764887      0.236963      3.908827
  H       0.267571      1.934697      3.868051
  H       0.393884      0.137340      6.352294
  H       1.442140      1.558303      6.078075
  H      -2.223550      0.196806      8.850129
  H      -1.264094     -0.539207      7.561163
  H      -1.501393      2.435183      8.296594
  H      -0.039196      1.422317      8.425383
  C      -3.667889      3.892680      7.284151
  C      -4.304336      5.263467      7.059496
  O      -5.104569      5.267638      5.849344
  C      -4.630420      5.962428      4.786230
  O      -3.563789      6.549908      4.760814
  C      -5.621217      5.950761      3.650241
  N      -6.904035      5.975797      4.000486
  C      -7.807669      6.055484      2.992839
  N      -7.567086      6.065499      1.694504
  C      -6.256580      5.994639      1.318425
  C      -5.941613      5.942286     -0.059959
  C      -4.626899      5.858600     -0.464755
  C      -3.582153      5.832806      0.488650
  C      -3.854585      5.891830      1.839335
  C      -5.197619      5.962139      2.288535
  C      -1.508762     -0.844856      4.225508
  C      -1.887318     -1.281218      2.798138
  O      -2.625281     -0.311137      2.027645
  C      -3.654620      0.342753      2.625065
  O      -3.881450      0.202726      3.861383
  C      -4.451094      1.182391      1.753343
  N      -5.456801      1.831723      2.410542
  C      -6.332680      2.547236      1.701302
  N      -6.360827      2.725513      0.386106
  C      -5.315825      2.165243     -0.308613
  C      -5.255459      2.397928     -1.701233
  C      -4.219810      1.886540     -2.464382
  C      -3.210006      1.128986     -1.847250
  C      -3.245089      0.876643     -0.482124
  C      -4.294375      1.373715      0.326746
  C      -4.018125     -0.412513      7.048851
  C      -4.927352     -0.151158      8.251041
  O      -5.707517      1.059789      8.066279
  C      -6.930798      0.903808      7.504695
  O      -7.413793     -0.168203      7.184496
  C      -7.612781      2.232606      7.312654
  N      -7.414499      3.145324      8.259347
  C      -8.083224      4.317976      8.123216
  N      -8.904359      4.666883      7.150574
  C      -9.082675      3.756192      6.149194
  C      -9.917835      4.091978      5.056979
  C     -10.081316      3.205253      4.013320
  C      -9.422884      1.953394      4.023808
  C      -8.621545      1.584295      5.084693
  C      -8.438364      2.473138      6.175017
  H      -3.215784      3.931842      8.299025
  H      -4.450422      3.128880      7.342570
  H      -3.551897      6.059132      6.991723
  H      -5.008696      5.481636      7.874125
  H      -8.854105      6.112241      3.304123
  H      -6.767141      5.946950     -0.771614
  H      -4.386702      5.796878     -1.526993
  H      -2.546971      5.756141      0.152389
  H      -3.046838      5.882058      2.566418
  H      -2.290570     -1.167612      4.921634
  H      -0.586963     -1.395902      4.494486
  H      -2.464233     -2.220328      2.833467
  H      -0.988182     -1.445506      2.189645
  H      -7.124634      3.035554      2.280915
  H      -6.053131      2.996952     -2.142917
  H      -4.185100      2.074121     -3.539248
  H      -2.387521      0.730572     -2.443824
  H      -2.452943      0.289880     -0.026625
  H      -4.628582     -0.454807      6.134993
  H      -3.601760     -1.431796      7.189454
  H      -5.608596     -0.999115      8.401362
  H      -4.352096      0.029574      9.168013
  H      -7.919703      5.049994      8.920511
  H     -10.403393      5.068328      5.068533
  H     -10.711276      3.473168      3.163556
  H      -9.547950      1.273595      3.180110
  H      -8.126863      0.615100      5.089356
  N      -4.811813      2.260493      5.104258
  H      -5.380621      1.684136      5.726180
  H      -5.127008      2.041551      4.118895
  H      -5.055869      3.236278      5.295155
  N      -1.755553      3.655467      2.865872
  N      -2.121571      3.005293      3.708270
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581128141834
  N      -2.653177      3.529825      6.305148
  Mo     -2.624419      1.755942      5.326299
  N      -2.941188      0.545821      6.864415
  C      -1.852534      0.365009      7.824701
  C      -0.960566      1.596578      7.842290
  N      -0.620879      1.985504      6.448073
  C      -0.211090      3.401588      6.326257
  C      -1.437425      4.312813      6.451317
  C       0.448600      1.120988      5.877007
  C       0.114775      0.977099      4.400497
  N      -1.276820      0.584528      4.355223
  H      -1.375766      5.122426      5.702482
  H      -1.440461      4.807080      7.439040
  H       0.254547      3.513778      5.339394
  H       0.552970      3.642819      7.086400
  H       0.767456      0.234376      3.912475
  H       0.272245      1.932595      3.872050
  H       0.392924      0.134253      6.356350
  H       1.442280      1.554988      6.083747
  H      -2.226402      0.196618      8.851329
  H      -1.264386     -0.541438      7.565486
  H      -1.504154      2.433757      8.297129
  H      -0.041173      1.422271      8.428402
  C      -3.665958      3.895910      7.282910
  C      -4.301005      5.267203      7.056451
  O      -5.102974      5.271741      5.847313
  C      -4.626497      5.962670      4.781922
  O      -3.557274      6.545802      4.755036
  C      -5.618166      5.953287      3.647079
  N      -6.900635      5.984369      3.998359
  C      -7.804534      6.067293      2.991597
  N      -7.565129      6.073470      1.693104
  C      -6.255512      5.995318      1.316040
  C      -5.941943      5.936986     -0.062437
  C      -4.627808      5.848830     -0.468699
  C      -3.582579      5.823528      0.483806
  C      -3.853662      5.886554      1.834731
  C      -5.195651      5.961542      2.285227
  C      -1.507239     -0.845486      4.222763
  C      -1.887395     -1.277426      2.794664
  O      -2.625678     -0.304699      2.027580
  C      -3.654033      0.348408      2.627719
  O      -3.877558      0.207291      3.865159
  C      -4.453641      1.186895      1.758719
  N      -5.462048      1.830623      2.417452
  C      -6.340721      2.543404      1.709266
  N      -6.370884      2.723250      0.394123
  C      -5.324100      2.168616     -0.301739
  C      -5.265719      2.403577     -1.693920
  C      -4.227547      1.898925     -2.458276
  C      -3.212749      1.146580     -1.842854
  C      -3.246036      0.892221     -0.477849
  C      -4.298110      1.381885      0.332174
  C      -4.018094     -0.414260      7.047255
  C      -4.927970     -0.152491      8.248459
  O      -5.707921      1.058397      8.060178
  C      -6.936845      0.900986      7.512103
  O      -7.427859     -0.171625      7.207022
  C      -7.615215      2.231056      7.313303
  N      -7.416021      3.147053      8.256035
  C      -8.082080      4.320940      8.113356
  N      -8.900319      4.667116      7.137623
  C      -9.079920      3.751685      6.140322
  C      -9.911820      4.084721      5.044719
  C     -10.074936      3.193747      4.004894
  C      -9.420504      1.939777      4.023195
  C      -8.623028      1.573071      5.087775
  C      -8.439408      2.467132      6.173680
  H      -3.213600      3.937511      8.297797
  H      -4.449757      3.133369      7.344218
  H      -3.548141      6.062424      6.987767
  H      -5.004349      5.486264      7.871836
  H      -8.850462      6.132015      3.303866
  H      -6.768547      5.941002     -0.772741
  H      -4.388659      5.782385     -1.531124
  H      -2.547995      5.743521      0.146621
  H      -3.045889      5.876078      2.561510
  H      -2.288668     -1.169822      4.918654
  H      -0.585392     -1.397655      4.489157
  H      -2.465292     -2.216362      2.828144
  H      -0.989077     -1.440787      2.184270
  H      -7.132955      3.030835      2.290795
  H      -6.066783      2.999168     -2.134387
  H      -4.194713      2.088117     -3.532679
  H      -2.387808      0.753866     -2.440193
  H      -2.449921      0.309898     -0.023431
  H      -4.627526     -0.455573      6.132635
  H      -3.603172     -1.434103      7.187313
  H      -5.609244     -1.000188      8.399602
  H      -4.353787      0.030002      9.165798
  H      -7.918633      5.056480      8.907448
  H     -10.394551      5.062415      5.050612
  H     -10.701363      3.459612      3.151918
  H      -9.544770      1.256638      3.181894
  H      -8.131198      0.602323      5.097823
  N      -4.811102      2.263645      5.110081
  H      -5.379591      1.692428      5.736893
  H      -5.128090      2.042048      4.126184
  H      -5.051519      3.240975      5.296971
  N      -1.752763      3.650015      2.863993
  N      -2.120053      3.001990      3.707487
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581144834990
  N      -2.651753      3.528305      6.305079
  Mo     -2.623216      1.753731      5.325665
  N      -2.940160      0.542892      6.863337
  C      -1.854306      0.364078      7.826661
  C      -0.962121      1.595575      7.844019
  N      -0.620387      1.983378      6.449939
  C      -0.209913      3.399292      6.327427
  C      -1.436008      4.311167      6.448532
  C       0.449563      1.118314      5.880845
  C       0.118215      0.974909      4.403963
  N      -1.273213      0.583011      4.356529
  H      -1.373503      5.117464      5.695968
  H      -1.438703      4.809436      7.434316
  H       0.258844      3.509780      5.342023
  H       0.551871      3.641451      7.089636
  H       0.771025      0.231845      3.916608
  H       0.277540      1.930372      3.876337
  H       0.393209      0.131744      6.360088
  H       1.442639      1.552498      6.089217
  H      -2.231050      0.199526      8.852801
  H      -1.266169     -0.543582      7.572243
  H      -1.506261      2.433192      8.297313
  H      -0.043257      1.421896      8.431174
  C      -3.663550      3.898238      7.282200
  C      -4.297910      5.269775      7.053839
  O      -5.101974      5.274563      5.846039
  C      -4.623430      5.961170      4.778278
  O      -3.551596      6.539679      4.749249
  C      -5.616496      5.953727      3.644939
  N      -6.898489      5.991258      3.997632
  C      -7.803174      6.076938      2.992185
  N      -7.565270      6.080136      1.693382
  C      -6.256725      5.995125      1.314864
  C      -5.944918      5.934021     -0.064033
  C      -4.631569      5.841128     -0.472297
  C      -3.585606      5.812520      0.479037
  C      -3.854729      5.877282      1.830360
  C      -5.195569      5.958173      2.282693
  C      -1.504220     -0.846430      4.220126
  C      -1.886200     -1.274835      2.791546
  O      -2.624280     -0.300396      2.026854
  C      -3.651522      0.352686      2.629379
  O      -3.872045      0.211026      3.867820
  C      -4.453734      1.190241      1.762649
  N      -5.464462      1.829824      2.423166
  C      -6.344713      2.541576      1.716253
  N      -6.376745      2.721870      0.400745
  C      -5.328514      2.171590     -0.296329
  C      -5.271670      2.407973     -1.688552
  C      -4.230331      1.910651     -2.453310
  C      -3.210819      1.164228     -1.838527
  C      -3.243387      0.907131     -0.474001
  C      -4.298748      1.388880      0.336389
  C      -4.017380     -0.416844      7.044743
  C      -4.929479     -0.153987      8.243526
  O      -5.708238      1.057214      8.050993
  C      -6.943523      0.899855      7.518342
  O      -7.443433     -0.172857      7.228664
  C      -7.618017      2.231469      7.314092
  N      -7.415363      3.150561      8.252230
  C      -8.079590      4.325302      8.104600
  N      -8.896786      4.669096      7.127507
  C      -9.079050      3.749663      6.134372
  C      -9.909057      4.080881      5.036739
  C     -10.073687      3.186261      4.000619
  C      -9.423478      1.929826      4.024985
  C      -8.628559      1.564866      5.091948
  C      -8.442731      2.463636      6.173859
  H      -3.210315      3.943249      8.296711
  H      -4.447723      3.136227      7.347062
  H      -3.544523      6.064477      6.983289
  H      -4.999743      5.490003      7.870366
  H      -8.848356      6.148470      3.305848
  H      -6.772802      5.940214     -0.772764
  H      -4.393644      5.772464     -1.535013
  H      -2.551874      5.728431      0.140071
  H      -3.046351      5.863791      2.556176
  H      -2.284804     -1.172336      4.916292
  H      -0.582156     -1.399585      4.483732
  H      -2.465092     -2.213005      2.824495
  H      -0.989091     -1.438238      2.179612
  H      -7.138510      3.024084      2.297249
  H      -6.075931      2.999662     -2.128678
  H      -4.198616      2.101408     -3.527500
  H      -2.382861      0.778271     -2.435698
  H      -2.443672      0.329276     -0.020159
  H      -4.624581     -0.458737      6.128615
  H      -3.603133     -1.436719      7.185968
  H      -5.611582     -1.000756      8.395155
  H      -4.357052      0.030002      9.161678
  H      -7.914772      5.063547      8.895578
  H     -10.388342      5.060306      5.038120
  H     -10.697682      3.450737      3.145462
  H      -9.548492      1.243853      3.185798
  H      -8.139359      0.592546      5.106851
  N      -4.810723      2.264863      5.114153
  H      -5.377450      1.700381      5.748429
  H      -5.129974      2.036487      4.132868
  H      -5.047840      3.244374      5.293783
  N      -1.751118      3.644462      2.860817
  N      -2.118696      2.998454      3.705704
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581157605735
  N      -2.650604      3.526977      6.305286
  Mo     -2.621778      1.751656      5.325293
  N      -2.939773      0.541079      6.863040
  C      -1.856784      0.364578      7.829819
  C      -0.963795      1.595540      7.846644
  N      -0.619973      1.981443      6.452740
  C      -0.209190      3.397221      6.329013
  C      -1.435016      4.309610      6.446778
  C       0.450501      1.115744      5.886174
  C       0.122360      0.973118      4.408448
  N      -1.269103      0.581742      4.357534
  H      -1.371254      5.113267      5.691165
  H      -1.437279      4.812244      7.430512
  H       0.261254      3.506181      5.344371
  H       0.551222      3.640597      7.092164
  H       0.775584      0.229617      3.922259
  H       0.283839      1.928718      3.881731
  H       0.392346      0.128977      6.364970
  H       1.443378      1.549585      6.097222
  H      -2.236668      0.204442      8.855533
  H      -1.268961     -0.544692      7.580661
  H      -1.507986      2.434048      8.298188
  H      -0.045621      1.421899      8.434850
  C      -3.662557      3.899678      7.281025
  C      -4.296511      5.271186      7.050544
  O      -5.101900      5.276115      5.843638
  C      -4.621649      5.959274      4.774381
  O      -3.547161      6.532533      4.742972
  C      -5.616444      5.955150      3.642426
  N      -6.897735      5.999582      3.996314
  C      -7.803377      6.086919      2.991866
  N      -7.567039      6.086146      1.692766
  C      -6.259529      5.995100      1.313032
  C      -5.949415      5.932572     -0.066298
  C      -4.636908      5.833886     -0.476080
  C      -3.590028      5.800156      0.474231
  C      -3.857141      5.866929      1.825757
  C      -5.197194      5.954688      2.279685
  C      -1.500579     -0.847111      4.217405
  C      -1.883429     -1.272436      2.787973
  O      -2.622138     -0.296674      2.025626
  C      -3.648727      0.355877      2.630377
  O      -3.865745      0.214260      3.869836
  C      -4.454119      1.191708      1.765481
  N      -5.467306      1.826314      2.427061
  C      -6.349902      2.535949      1.721168
  N      -6.383451      2.717999      0.406205
  C      -5.333664      2.172357     -0.291780
  C      -5.278438      2.410185     -1.683873
  C      -4.234139      1.919605     -2.449368
  C      -3.210086      1.178688     -1.835347
  C      -3.241554      0.919431     -0.471135
  C      -4.300093      1.393551      0.339655
  C      -4.016179     -0.419596      7.043061
  C      -4.930917     -0.156329      8.239532
  O      -5.708508      1.055308      8.044581
  C      -6.947533      0.898806      7.521263
  O      -7.453014     -0.173633      7.240601
  C      -7.619880      2.231304      7.314976
  N      -7.416509      3.150947      8.252146
  C      -8.080951      4.325623      8.103043
  N      -8.896549      4.669020      7.124748
  C      -9.077932      3.749123      6.132003
  C      -9.905241      4.080841      5.032460
  C     -10.068993      3.185679      3.996632
  C      -9.421360      1.927702      4.023569
  C      -8.629328      1.562478      5.092364
  C      -8.443584      2.462557      6.173654
  H      -3.209582      3.947623      8.295604
  H      -4.446501      3.137545      7.347630
  H      -3.542294      6.065036      6.978053
  H      -4.997236      5.492977      7.867657
  H      -8.847563      6.163750      3.306401
  H      -6.778305      5.942790     -0.773916
  H      -4.400164      5.764216     -1.538737
  H      -2.557097      5.711115      0.133601
  H      -3.047568      5.850425      2.550220
  H      -2.280380     -1.174876      4.913652
  H      -0.578212     -1.401104      4.478622
  H      -2.462381     -2.211059      2.819901
  H      -0.986295     -1.434999      2.175287
  H      -7.144210      3.017799      2.303705
  H      -6.086017      2.997755     -2.123692
  H      -4.203604      2.111498     -3.523670
  H      -2.379540      0.798544     -2.433018
  H      -2.438503      0.345437     -0.018079
  H      -4.621132     -0.462991      6.125398
  H      -3.601124     -1.438891      7.186250
  H      -5.614230     -1.002194      8.390779
  H      -4.359953      0.027934      9.158688
  H      -7.916793      5.063715      8.894024
  H     -10.382825      5.061290      5.032339
  H     -10.690666      3.450490      3.139970
  H      -9.546475      1.241326      3.184966
  H      -8.141580      0.589423      5.110160
  N      -4.809452      2.266247      5.116162
  H      -5.375201      1.703415      5.752638
  H      -5.129198      2.037398      4.135226
  H      -5.044485      3.246278      5.294683
  N      -1.744072      3.639352      2.859690
  N      -2.114366      2.995324      3.704820
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581170648436
  N      -2.649547      3.526510      6.306388
  Mo     -2.620642      1.751108      5.325141
  N      -2.939726      0.540724      6.862796
  C      -1.859132      0.366039      7.832583
  C      -0.964969      1.596256      7.848934
  N      -0.619495      1.980482      6.455225
  C      -0.208329      3.396079      6.330747
  C      -1.434114      4.309109      6.445760
  C       0.451251      1.114281      5.890606
  C       0.125865      0.973025      4.412003
  N      -1.265483      0.582076      4.357678
  H      -1.369592      5.110517      5.687544
  H      -1.435834      4.816319      7.427358
  H       0.262861      3.504167      5.346316
  H       0.551599      3.640135      7.094267
  H       0.779721      0.229475      3.926730
  H       0.288680      1.929183      3.886432
  H       0.390885      0.126876      6.368272
  H       1.444186      1.547013      6.104442
  H      -2.241698      0.209349      8.857845
  H      -1.271784     -0.544632      7.587696
  H      -1.508773      2.435669      8.299239
  H      -0.047487      1.421950      8.437972
  C      -3.661590      3.901033      7.281111
  C      -4.294935      5.272676      7.049015
  O      -5.100746      5.278116      5.842414
  C      -4.619791      5.958996      4.772133
  O      -3.543724      6.529167      4.738183
  C      -5.616461      5.956713      3.641581
  N      -6.896815      6.009259      3.997424
  C      -7.803987      6.097440      2.994394
  N      -7.569816      6.092025      1.695005
  C      -6.263444      5.994304      1.313274
  C      -5.955817      5.929369     -0.066797
  C      -4.644747      5.823433     -0.478486
  C      -3.596509      5.784751      0.470438
  C      -3.860803      5.854931      1.822239
  C      -5.199742      5.950225      2.278189
  C      -1.497438     -0.846266      4.214923
  C      -1.881093     -1.269137      2.784860
  O      -2.620360     -0.292670      2.024560
  C      -3.645957      0.360068      2.631025
  O      -3.860035      0.219489      3.871402
  C      -4.453677      1.194064      1.767123
  N      -5.468467      1.826133      2.429107
  C      -6.353207      2.532682      1.723159
  N      -6.388495      2.712928      0.407707
  C      -5.337223      2.170551     -0.290480
  C      -5.282822      2.408436     -1.682416
  C      -4.235606      1.923281     -2.447631
  C      -3.208161      1.187289     -1.833531
  C      -3.239064      0.927710     -0.469315
  C      -4.300435      1.396472      0.341213
  C      -4.014352     -0.422353      7.040346
  C      -4.933093     -0.160805      8.234328
  O      -5.710194      1.051110      8.038338
  C      -6.951856      0.895757      7.521469
  O      -7.461263     -0.176074      7.245754
  C      -7.622611      2.229314      7.315523
  N      -7.419729      3.147804      8.254113
  C      -8.084065      4.322943      8.105650
  N      -8.896979      4.668321      7.125954
  C      -9.076329      3.750259      6.131473
  C      -9.899415      4.084740      5.029495
  C     -10.062306      3.190459      3.992770
  C      -9.418662      1.930360      4.021431
  C      -8.630339      1.562927      5.091996
  C      -8.444314      2.462559      6.173467
  H      -3.208925      3.950780      8.295783
  H      -4.445242      3.138728      7.348337
  H      -3.539423      6.065310      6.975182
  H      -4.995058      5.496134      7.866151
  H      -8.847445      6.180930      3.310598
  H      -6.785598      5.943865     -0.773330
  H      -4.409771      5.751892     -1.541354
  H      -2.564867      5.689967      0.127894
  H      -3.049391      5.835872      2.544700
  H      -2.276364     -1.175719      4.911407
  H      -0.574901     -1.401022      4.474048
  H      -2.459483     -2.208161      2.815753
  H      -0.983904     -1.430599      2.171935
  H      -7.148613      3.012107      2.305547
  H      -6.092900      2.992322     -2.122439
  H      -4.205111      2.116091     -3.521499
  H      -2.375202      0.811810     -2.431124
  H      -2.433461      0.357564     -0.016062
  H      -4.616730     -0.467129      6.120900
  H      -3.597221     -1.440655      7.185507
  H      -5.617403     -1.006476      8.382774
  H      -4.364615      0.022215      9.155380
  H      -7.921353      5.059005      8.898893
  H     -10.374214      5.066505      5.028336
  H     -10.680677      3.457293      3.134225
  H      -9.543921      1.244706      3.182319
  H      -8.144593      0.588857      5.111736
  N      -4.808191      2.267829      5.117817
  H      -5.372062      1.705794      5.756567
  H      -5.129451      2.037798      4.137684
  H      -5.042160      3.248137      5.295775
  N      -1.738029      3.637003      2.859434
  N      -2.110425      2.994372      3.704805
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581180811065
  N      -2.648806      3.526723      6.306535
  Mo     -2.619887      1.751202      5.324317
  N      -2.940761      0.541380      6.862086
  C      -1.862032      0.367694      7.834235
  C      -0.966932      1.597302      7.850642
  N      -0.619410      1.980346      6.457375
  C      -0.207471      3.395617      6.333091
  C      -1.433260      4.309437      6.443581
  C       0.451680      1.113576      5.894807
  C       0.129021      0.972357      4.415654
  N      -1.262221      0.582181      4.358272
  H      -1.367971      5.108058      5.682612
  H      -1.435272      4.821344      7.422753
  H       0.265801      3.503324      5.349579
  H       0.550919      3.639558      7.098054
  H       0.783765      0.228559      3.932099
  H       0.292989      1.928439      3.890352
  H       0.389404      0.126114      6.371843
  H       1.444569      1.545049      6.110706
  H      -2.246794      0.212791      8.858928
  H      -1.274928     -0.543814      7.592018
  H      -1.510554      2.437468      8.299736
  H      -0.050444      1.422183      8.441018
  C      -3.660188      3.902880      7.281083
  C      -4.293101      5.274568      7.047461
  O      -5.099140      5.279678      5.841107
  C      -4.617499      5.956898      4.769167
  O      -3.539504      6.523008      4.731875
  C      -5.616242      5.956332      3.640073
  N      -6.895521      6.018011      3.998192
  C      -7.804371      6.107664      2.996657
  N      -7.572722      6.097048      1.696890
  C      -6.267438      5.991837      1.312903
  C      -5.962785      5.924139     -0.067754
  C      -4.653337      5.809267     -0.481442
  C      -3.603414      5.764509      0.465731
  C      -3.864642      5.838536      1.817760
  C      -5.202359      5.943095      2.275890
  C      -1.495109     -0.845559      4.213079
  C      -1.879673     -1.265742      2.782309
  O      -2.619171     -0.288075      2.024247
  C      -3.643309      0.365511      2.632188
  O      -3.854480      0.226324      3.873643
  C      -4.453358      1.197619      1.769282
  N      -5.469948      1.826861      2.431443
  C      -6.357375      2.530046      1.725522
  N      -6.393778      2.709709      0.410183
  C      -5.340401      2.171338     -0.288024
  C      -5.286759      2.409121     -1.680091
  C      -4.236358      1.929915     -2.444954
  C      -3.205131      1.199941     -1.830193
  C      -3.235732      0.939376     -0.466156
  C      -4.300489      1.401466      0.343558
  C      -4.013546     -0.424373      7.036951
  C      -4.935737     -0.165625      8.229104
  O      -5.712413      1.046784      8.033200
  C      -6.956451      0.892123      7.522231
  O      -7.469101     -0.178993      7.250418
  C      -7.625911      2.226609      7.317031
  N      -7.423474      3.143754      8.257049
  C      -8.085852      4.320020      8.108545
  N      -8.895353      4.667947      7.126947
  C      -9.073277      3.751794      6.130914
  C      -9.892300      4.088728      5.026682
  C     -10.054958      3.194874      3.989645
  C      -9.415099      1.932732      4.019754
  C      -8.630303      1.563335      5.091974
  C      -8.444426      2.462548      6.173792
  H      -3.207059      3.954183      8.295407
  H      -4.443620      3.140577      7.349566
  H      -3.536393      6.066018      6.972287
  H      -4.992979      5.499962      7.864287
  H      -8.846735      6.196530      3.314184
  H      -6.793415      5.943613     -0.773239
  H      -4.420592      5.735683     -1.544590
  H      -2.573057      5.662596      0.121363
  H      -3.051303      5.815931      2.538120
  H      -2.273459     -1.176567      4.909550
  H      -0.572643     -1.401312      4.470365
  H      -2.457759     -2.204855      2.811433
  H      -0.982498     -1.426140      2.169295
  H      -7.153857      3.007591      2.308321
  H      -6.099482      2.988987     -2.120333
  H      -4.206012      2.123113     -3.519069
  H      -2.369398      0.830249     -2.427295
  H      -2.427349      0.373634     -0.012396
  H      -4.613889     -0.469913      6.116124
  H      -3.594131     -1.441695      7.183565
  H      -5.620887     -1.011387      8.373497
  H      -4.369802      0.014853      9.152225
  H      -7.923968      5.054176      8.903808
  H     -10.364491      5.071695      5.024292
  H     -10.670234      3.463529      3.129451
  H      -9.540742      1.247454      3.180320
  H      -8.146829      0.588184      5.113404
  N      -4.807252      2.269758      5.118779
  H      -5.368698      1.708015      5.759980
  H      -5.130762      2.038043      4.139850
  H      -5.041072      3.250171      5.296418
  N      -1.728910      3.634714      2.859779
  N      -2.105331      2.993768      3.704678
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581187551826
  N      -2.648317      3.526920      6.306142
  Mo     -2.619086      1.751606      5.323328
  N      -2.941745      0.541760      6.860675
  C      -1.864716      0.368380      7.834887
  C      -0.969408      1.597842      7.851999
  N      -0.619859      1.980345      6.459186
  C      -0.206552      3.395248      6.335872
  C      -1.432500      4.309989      6.441354
  C       0.451592      1.112867      5.898613
  C       0.131905      0.972440      4.418737
  N      -1.259288      0.582924      4.358250
  H      -1.366801      5.105935      5.677810
  H      -1.435582      4.825414      7.418621
  H       0.270160      3.502738      5.353911
  H       0.549581      3.638419      7.103272
  H       0.787831      0.228933      3.936340
  H       0.296945      1.928889      3.894184
  H       0.387065      0.125191      6.374913
  H       1.444637      1.542746      6.116896
  H      -2.251484      0.213925      8.858874
  H      -1.277350     -0.543406      7.594221
  H      -1.513319      2.438348      8.300086
  H      -0.053928      1.422388      8.443904
  C      -3.659371      3.904317      7.280441
  C      -4.292139      5.275945      7.045677
  O      -5.098682      5.280232      5.839763
  C      -4.617528      5.955535      4.766431
  O      -3.538732      6.520059      4.726708
  C      -5.618071      5.956280      3.638854
  N      -6.896322      6.024122      3.999005
  C      -7.806434      6.115187      2.998644
  N      -7.576911      6.101689      1.698596
  C      -6.272537      5.991102      1.312593
  C      -5.970406      5.921403     -0.068452
  C      -4.662253      5.800094     -0.483815
  C      -3.611009      5.750539      0.461774
  C      -3.869907      5.826980      1.814102
  C      -5.206492      5.938660      2.274058
  C      -1.492685     -0.844489      4.211522
  C      -1.876918     -1.262981      2.780229
  O      -2.617504     -0.285143      2.023627
  C      -3.640365      0.369452      2.632262
  O      -3.849393      0.232161      3.874723
  C      -4.451787      1.199615      1.769507
  N      -5.469855      1.827735      2.430817
  C      -6.358914      2.527792      1.723788
  N      -6.395618      2.704840      0.407835
  C      -5.340256      2.168635     -0.289531
  C      -5.285812      2.405710     -1.681569
  C      -4.232518      1.930497     -2.444764
  C      -3.199347      1.204725     -1.828554
  C      -3.230920      0.944394     -0.464548
  C      -4.298423      1.402957      0.343604
  C      -4.013520     -0.425845      7.032480
  C      -4.937959     -0.170811      8.223643
  O      -5.714060      1.042438      8.029414
  C      -6.960074      0.888926      7.522875
  O      -7.475746     -0.181113      7.253324
  C      -7.627917      2.224522      7.319555
  N      -7.425944      3.139194      8.262207
  C      -8.085995      4.316947      8.115438
  N      -8.892835      4.668446      7.132902
  C      -9.070526      3.754997      6.134429
  C      -9.887511      4.095076      5.029698
  C     -10.050795      3.202763      3.991472
  C      -9.413694      1.939101      4.020427
  C      -8.630449      1.566795      5.092601
  C      -8.444033      2.464278      6.175776
  H      -3.205887      3.956596      8.294585
  H      -4.442941      3.142185      7.349986
  H      -3.535016      6.066822      6.969586
  H      -4.991794      5.502622      7.862230
  H      -8.848179      6.208712      3.317565
  H      -6.801657      5.944376     -0.773064
  H      -4.431509      5.725368     -1.547309
  H      -2.581647      5.643368      0.116134
  H      -3.055340      5.801328      2.533022
  H      -2.271188     -1.176598      4.907357
  H      -0.570448     -1.400810      4.468303
  H      -2.453821     -2.202837      2.807398
  H      -0.979370     -1.421363      2.167280
  H      -7.156666      3.003631      2.305741
  H      -6.099754      2.982865     -2.122755
  H      -4.201131      2.123840     -3.518632
  H      -2.361242      0.838404     -2.424562
  H      -2.421027      0.382098     -0.009331
  H      -4.612525     -0.470669      6.110780
  H      -3.592672     -1.442658      7.178935
  H      -5.623687     -1.016836      8.363052
  H      -4.374294      0.005915      9.148741
  H      -7.924314      5.048885      8.912900
  H     -10.358297      5.078794      5.028233
  H     -10.664774      3.473762      3.131211
  H      -9.540803      1.255020      3.180577
  H      -8.149128      0.590664      5.113165
  N      -4.806457      2.271112      5.119714
  H      -5.366298      1.706585      5.759987
  H      -5.130869      2.041945      4.140582
  H      -5.041156      3.250570      5.300854
  N      -1.721277      3.634197      2.860776
  N      -2.101184      2.994133      3.704899
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581194834353
  N      -2.647869      3.527166      6.305848
  Mo     -2.618419      1.752146      5.322655
  N      -2.942715      0.541979      6.859482
  C      -1.866959      0.368324      7.835045
  C      -0.971945      1.597910      7.853404
  N      -0.620355      1.980446      6.461076
  C      -0.205617      3.395004      6.338962
  C      -1.431672      4.310539      6.439662
  C       0.451416      1.112241      5.902242
  C       0.134226      0.972255      4.421816
  N      -1.256965      0.583411      4.359006
  H      -1.365612      5.103936      5.673730
  H      -1.436124      4.828316      7.415535
  H       0.275036      3.502242      5.358839
  H       0.547918      3.637321      7.109171
  H       0.791087      0.228984      3.940272
  H       0.300388      1.928918      3.897851
  H       0.385291      0.124593      6.378266
  H       1.444517      1.541031      6.122173
  H      -2.255151      0.213255      8.858374
  H      -1.279090     -0.543237      7.594645
  H      -1.516455      2.438421      8.300728
  H      -0.057414      1.422445      8.446849
  C      -3.658436      3.906225      7.279932
  C      -4.290419      5.278065      7.043982
  O      -5.097558      5.281518      5.838432
  C      -4.616817      5.954584      4.763554
  O      -3.537286      6.517467      4.721674
  C      -5.618712      5.955433      3.637118
  N      -6.896119      6.028377      3.998743
  C      -7.807060      6.120669      2.999127
  N      -7.579302      6.104728      1.698919
  C      -6.275701      5.989076      1.311460
  C      -5.975620      5.916226     -0.069758
  C      -4.668439      5.788967     -0.486328
  C      -3.616306      5.736239      0.458099
  C      -3.873469      5.815571      1.810678
  C      -5.208895      5.933749      2.271857
  C      -1.490972     -0.843694      4.210600
  C      -1.874535     -1.260032      2.778688
  O      -2.616417     -0.281836      2.023696
  C      -3.638066      0.373574      2.633158
  O      -3.845315      0.237355      3.876360
  C      -4.451005      1.202547      1.771095
  N      -5.470099      1.829053      2.432356
  C      -6.361417      2.526044      1.724931
  N      -6.399039      2.702221      0.408883
  C      -5.342013      2.169216     -0.288212
  C      -5.287862      2.406846     -1.680173
  C      -4.232895      1.935004     -2.443197
  C      -3.197580      1.212389     -1.826789
  C      -3.228863      0.951596     -0.462703
  C      -4.298084      1.406533      0.345062
  C      -4.013998     -0.426706      7.028506
  C      -4.939872     -0.175172      8.219136
  O      -5.715126      1.039079      8.026712
  C      -6.962466      0.886642      7.523233
  O      -7.480239     -0.182596      7.254773
  C      -7.629118      2.223181      7.321200
  N      -7.427503      3.136175      8.265134
  C      -8.085186      4.315256      8.118501
  N      -8.889927      4.669072      7.134950
  C      -9.068179      3.756816      6.135754
  C      -9.883327      4.098402      5.030037
  C     -10.046241      3.206719      3.991131
  C      -9.410958      1.942231      4.020310
  C      -8.629475      1.568448      5.093398
  C      -8.443354      2.465190      6.176988
  H      -3.204462      3.959200      8.293875
  H      -4.442746      3.144839      7.350789
  H      -3.532939      6.068418      6.967219
  H      -4.989821      5.506073      7.860328
  H      -8.848152      6.217776      3.318976
  H      -6.807376      5.941331     -0.773727
  H      -4.439482      5.711981     -1.550181
  H      -2.587747      5.624064      0.111772
  H      -3.058351      5.787415      2.528852
  H      -2.270163     -1.176555      4.905368
  H      -0.569213     -1.400768      4.467266
  H      -2.450264     -2.200627      2.803544
  H      -0.976759     -1.415999      2.165471
  H      -7.159665      3.001219      2.307343
  H      -6.103229      2.982012     -2.121380
  H      -4.201648      2.128798     -3.517054
  H      -2.357994      0.849146     -2.422617
  H      -2.417269      0.392043     -0.007051
  H      -4.612007     -0.470268      6.106159
  H      -3.592497     -1.443444      7.173843
  H      -5.625853     -1.021624      8.353927
  H      -4.378229     -0.001969      9.146016
  H      -7.923502      5.046335      8.916579
  H     -10.352906      5.082503      5.028074
  H     -10.658420      3.478981      3.129847
  H      -9.537672      1.258632      3.179656
  H      -8.149317      0.591704      5.113595
  N      -4.806328      2.271905      5.120691
  H      -5.364126      1.707781      5.763279
  H      -5.132523      2.040219      4.142844
  H      -5.042161      3.251507      5.300502
  N      -1.713012      3.634151      2.863157
  N      -2.097149      2.994750      3.705981
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581196923388
  N      -2.647404      3.526921      6.305396
  Mo     -2.617397      1.752288      5.322055
  N      -2.943059      0.541504      6.858292
  C      -1.868127      0.367505      7.834648
  C      -0.973684      1.597386      7.854293
  N      -0.620499      1.980376      6.462351
  C      -0.205017      3.394888      6.341396
  C      -1.431248      4.310743      6.438548
  C       0.451741      1.111957      5.904589
  C       0.136251      0.972373      4.423889
  N      -1.254830      0.583639      4.359510
  H      -1.364923      5.102120      5.670636
  H      -1.436963      4.830007      7.413505
  H       0.279091      3.501991      5.363004
  H       0.546091      3.636828      7.114077
  H       0.793772      0.229521      3.942609
  H       0.303046      1.929229      3.900590
  H       0.385102      0.124388      6.380494
  H       1.444613      1.540575      6.125555
  H      -2.257139      0.211670      8.857556
  H      -1.279694     -0.543695      7.594087
  H      -1.518967      2.437651      8.301111
  H      -0.059790      1.422343      8.448891
  C      -3.658127      3.906668      7.279049
  C      -4.290471      5.278214      7.042461
  O      -5.098174      5.280396      5.837228
  C      -4.618455      5.953597      4.761861
  O      -3.539173      6.516952      4.719324
  C      -5.621169      5.954342      3.636235
  N      -6.898265      6.029135      3.998548
  C      -7.809517      6.123112      2.999358
  N      -7.582404      6.107420      1.699079
  C      -6.279118      5.989421      1.310942
  C      -5.979700      5.915857     -0.070269
  C      -4.672764      5.785912     -0.487329
  C      -3.620506      5.730636      0.456622
  C      -3.877210      5.810340      1.809358
  C      -5.212016      5.931810      2.270900
  C      -1.488743     -0.843438      4.210430
  C      -1.870773     -1.259101      2.778162
  O      -2.614317     -0.281718      2.023367
  C      -3.635408      0.374291      2.632885
  O      -3.841993      0.239177      3.876550
  C      -4.448960      1.202385      1.770764
  N      -5.468482      1.828544      2.431730
  C      -6.360619      2.524324      1.723963
  N      -6.398602      2.699666      0.407910
  C      -5.340773      2.167584     -0.288951
  C      -5.286576      2.404887     -1.681122
  C      -4.231031      1.933856     -2.443857
  C      -3.195023      1.212588     -1.826952
  C      -3.226446      0.951873     -0.462874
  C      -4.296191      1.405984      0.344554
  C      -4.014419     -0.427271      7.025391
  C      -4.940910     -0.177750      8.215613
  O      -5.715358      1.037246      8.024669
  C      -6.963469      0.886356      7.522654
  O      -7.482969     -0.181996      7.254431
  C      -7.628779      2.223756      7.322051
  N      -7.427268      3.134807      8.267705
  C      -8.083961      4.314650      8.122748
  N      -8.888291      4.670504      7.139573
  C      -9.067274      3.759702      6.138911
  C      -9.883305      4.102902      5.034403
  C     -10.047238      3.212714      3.994565
  C      -9.411751      1.948238      4.021180
  C      -8.629321      1.572793      5.093058
  C      -8.442788      2.467848      6.177997
  H      -3.204180      3.960105      8.292963
  H      -4.442657      3.145463      7.350593
  H      -3.533641      6.069139      6.965278
  H      -4.989835      5.506405      7.858889
  H      -8.850258      6.221211      3.319716
  H      -6.811618      5.942479     -0.773968
  H      -4.444630      5.708371     -1.551432
  H      -2.592251      5.615743      0.110209
  H      -3.062279      5.779788      2.527565
  H      -2.268851     -1.176420      4.904108
  H      -0.567365     -1.400710      4.467984
  H      -2.444828     -2.200787      2.801617
  H      -0.972615     -1.412693      2.164920
  H      -7.159304      2.998990      2.305973
  H      -6.102347      2.979233     -2.122722
  H      -4.199827      2.127378     -3.517844
  H      -2.354891      0.850271     -2.422285
  H      -2.414289      0.393433     -0.006797
  H      -4.611832     -0.469775      6.102671
  H      -3.593047     -1.444161      7.169346
  H      -5.627061     -1.024265      8.347753
  H      -4.380316     -0.006728      9.143384
  H      -7.922564      5.044689      8.921978
  H     -10.353152      5.086930      5.034240
  H     -10.660255      3.486253      3.134378
  H      -9.539106      1.265761      3.179727
  H      -8.149511      0.595806      5.110985
  N      -4.805700      2.272117      5.120492
  H      -5.363183      1.706217      5.761796
  H      -5.131182      2.042101      4.142036
  H      -5.042741      3.251092      5.301862
  N      -1.707971      3.635190      2.865259
  N      -2.094308      2.995581      3.706958
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581200090874
  N      -2.647255      3.526652      6.305581
  Mo     -2.616513      1.752476      5.321804
  N      -2.943335      0.540748      6.857358
  C      -1.869010      0.366193      7.834139
  C      -0.975166      1.596375      7.855444
  N      -0.620628      1.980198      6.463975
  C      -0.204867      3.394835      6.344314
  C      -1.431247      4.310718      6.439036
  C       0.452205      1.111956      5.906908
  C       0.138042      0.973046      4.425837
  N      -1.252970      0.584113      4.360027
  H      -1.364356      5.100771      5.669697
  H      -1.437986      4.830948      7.413446
  H       0.281960      3.502069      5.367361
  H       0.544202      3.636603      7.119038
  H       0.796017      0.230628      3.944402
  H       0.305404      1.930289      3.903419
  H       0.385477      0.124255      6.382564
  H       1.444754      1.540993      6.128881
  H      -2.258481      0.209343      8.856722
  H      -1.280051     -0.544525      7.593022
  H      -1.521342      2.436186      8.302030
  H      -0.061735      1.421754      8.450860
  C      -3.658601      3.907013      7.278372
  C      -4.290568      5.278626      7.041348
  O      -5.098720      5.280458      5.836262
  C      -4.619687      5.954277      4.760951
  O      -3.540759      6.518225      4.718313
  C      -5.622958      5.954982      3.635783
  N      -6.899794      6.031318      3.998444
  C      -7.811130      6.126060      2.999283
  N      -7.584352      6.110004      1.698889
  C      -6.281398      5.989788      1.310465
  C      -5.982255      5.915164     -0.070641
  C      -4.675486      5.782926     -0.487808
  C      -3.623319      5.725733      0.455960
  C      -3.879776      5.806322      1.808727
  C      -5.214107      5.930895      2.270304
  C      -1.486622     -0.842934      4.209872
  C      -1.866938     -1.257636      2.777134
  O      -2.612510     -0.281058      2.022891
  C      -3.633282      0.375078      2.632725
  O      -3.839248      0.240568      3.876615
  C      -4.447553      1.202528      1.770688
  N      -5.467004      1.828687      2.431746
  C      -6.360126      2.523041      1.723811
  N      -6.399349      2.696821      0.407511
  C      -5.341192      2.165466     -0.289462
  C      -5.287521      2.402541     -1.681708
  C      -4.232000      1.931948     -2.444552
  C      -3.195427      1.211247     -1.827848
  C      -3.226192      0.951153     -0.463601
  C      -4.295703      1.405269      0.344153
  C      -4.014727     -0.427988      7.022912
  C      -4.941618     -0.180111      8.213024
  O      -5.715330      1.035556      8.023616
  C      -6.963524      0.886265      7.521526
  O      -7.483795     -0.181494      7.252191
  C      -7.628177      2.224332      7.322585
  N      -7.426741      3.133851      8.269354
  C      -8.083178      4.314037      8.125559
  N      -8.887427      4.671236      7.142827
  C      -9.066825      3.761465      6.141256
  C      -9.883325      4.105896      5.037483
  C     -10.046944      3.217269      3.996150
  C      -9.410561      1.953222      4.020590
  C      -8.627837      1.576515      5.091971
  C      -8.441983      2.469894      6.178494
  H      -3.205335      3.960377      8.292627
  H      -4.443563      3.146145      7.349670
  H      -3.533973      6.069750      6.963805
  H      -4.989667      5.507107      7.857969
  H      -8.851635      6.225748      3.320084
  H      -6.814245      5.942931     -0.774218
  H      -4.447996      5.704499     -1.551915
  H      -2.595348      5.608327      0.109707
  H      -3.065157      5.774047      2.527165
  H      -2.267626     -1.176158      4.902436
  H      -0.565545     -1.400410      4.468180
  H      -2.439005     -2.200727      2.799045
  H      -0.968232     -1.408355      2.163776
  H      -7.158877      2.997679      2.305765
  H      -6.103796      2.976090     -2.123506
  H      -4.201421      2.125089     -3.518598
  H      -2.355483      0.848526     -2.423499
  H      -2.413565      0.393212     -0.007689
  H      -4.611779     -0.469395      6.099884
  H      -3.593606     -1.445251      7.165080
  H      -5.627999     -1.026697      8.343403
  H      -4.381555     -0.010683      9.141448
  H      -7.921661      5.043474      8.925006
  H     -10.353712      5.089695      5.038843
  H     -10.660375      3.491808      3.136552
  H      -9.537454      1.271938      3.178059
  H      -8.147760      0.599584      5.108075
  N      -4.805287      2.272444      5.120426
  H      -5.362539      1.706154      5.761551
  H      -5.130152      2.042321      4.141753
  H      -5.043277      3.251244      5.301475
  N      -1.703058      3.637119      2.868440
  N      -2.091610      2.996919      3.708752
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581201654651
  N      -2.646249      3.526447      6.306073
  Mo     -2.615176      1.752596      5.321722
  N      -2.943310      0.540129      6.856801
  C      -1.869688      0.365147      7.834174
  C      -0.975836      1.595283      7.856581
  N      -0.620089      1.979538      6.465473
  C      -0.203946      3.394238      6.346771
  C      -1.430348      4.310420      6.439543
  C       0.453143      1.111402      5.908929
  C       0.140003      0.973390      4.427591
  N      -1.250893      0.584467      4.360379
  H      -1.362680      5.099140      5.668779
  H      -1.437532      4.832264      7.413094
  H       0.284887      3.501472      5.370790
  H       0.543685      3.635899      7.123015
  H       0.798193      0.231311      3.945968
  H       0.307789      1.931039      3.906122
  H       0.386191      0.123489      6.384168
  H       1.445404      1.540611      6.131910
  H      -2.259712      0.208131      8.856573
  H      -1.280622     -0.545595      7.593217
  H      -1.522531      2.434960      8.302825
  H      -0.062791      1.420834      8.452618
  C      -3.657843      3.907200      7.278443
  C      -4.289495      5.278859      7.041210
  O      -5.098180      5.280586      5.836350
  C      -4.620149      5.955266      4.761244
  O      -3.541676      6.519771      4.718147
  C      -5.624258      5.955860      3.636725
  N      -6.900783      6.033623      3.999975
  C      -7.812602      6.128802      3.001187
  N      -7.586459      6.112412      1.700758
  C      -6.283911      5.990346      1.311792
  C      -5.985254      5.914608     -0.069389
  C      -4.678781      5.779816     -0.486974
  C      -3.626452      5.720986      0.456481
  C      -3.882292      5.802896      1.809295
  C      -5.216159      5.930284      2.271142
  C      -1.484505     -0.842493      4.209336
  C      -1.863309     -1.256404      2.776159
  O      -2.610615     -0.280789      2.022275
  C      -3.630959      0.375680      2.632430
  O      -3.836344      0.241980      3.876629
  C      -4.445909      1.202521      1.770453
  N      -5.465081      1.828669      2.431877
  C      -6.359158      2.522062      1.724247
  N      -6.399847      2.694946      0.408025
  C      -5.341708      2.164090     -0.289407
  C      -5.289183      2.400750     -1.681795
  C      -4.234063      1.930124     -2.445436
  C      -3.196679      1.210085     -1.829229
  C      -3.226218      0.950688     -0.464766
  C      -4.295310      1.404625      0.343673
  C      -4.014827     -0.428349      7.021176
  C      -4.942450     -0.180690      8.210565
  O      -5.715752      1.035096      8.021014
  C      -6.964210      0.886722      7.519548
  O      -7.485337     -0.180648      7.250317
  C      -7.628202      2.225274      7.321107
  N      -7.426909      3.134170      8.268501
  C      -8.083639      4.314467      8.125361
  N      -8.887926      4.672140      7.142862
  C      -9.067213      3.762743      6.140705
  C      -9.883820      4.107825      5.037169
  C     -10.047642      3.219828      3.995339
  C      -9.411251      1.955844      4.019180
  C      -8.628289      1.578609      5.090266
  C      -8.442220      2.471335      6.177122
  H      -3.204992      3.960469      8.292829
  H      -4.442953      3.146520      7.349524
  H      -3.532886      6.069872      6.962877
  H      -4.988070      5.507838      7.858141
  H      -8.852811      6.229784      3.322620
  H      -6.817457      5.943410     -0.772729
  H      -4.452011      5.700114     -1.551147
  H      -2.598853      5.600980      0.110036
  H      -3.067607      5.769145      2.527616
  H      -2.266143     -1.175845      4.901102
  H      -0.563767     -1.400290      4.468190
  H      -2.433360     -2.200679      2.796853
  H      -0.964153     -1.404604      2.162932
  H      -7.157734      2.996777      2.306403
  H      -6.106124      2.973712     -2.123324
  H      -4.204490      2.122928     -3.519559
  H      -2.357086      0.847374     -2.425250
  H      -2.412922      0.393282     -0.009334
  H      -4.611315     -0.469354      6.097727
  H      -3.594118     -1.445785      7.162733
  H      -5.629123     -1.026997      8.340589
  H      -4.382809     -0.011416      9.139233
  H      -7.922531      5.043551      8.925382
  H     -10.354137      5.091654      5.039057
  H     -10.661355      3.494805      3.136021
  H      -9.538263      1.275014      3.176417
  H      -8.148344      0.601608      5.105906
  N      -4.803945      2.273396      5.120187
  H      -5.361318      1.707460      5.761470
  H      -5.128140      2.042820      4.141349
  H      -5.042057      3.252287      5.300464
  N      -1.699780      3.638862      2.870743
  N      -2.089108      2.998110      3.710313
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581203034375
  N      -2.646162      3.526537      6.307024
  Mo     -2.614392      1.753061      5.321761
  N      -2.943534      0.539668      6.856205
  C      -1.870312      0.364117      7.833868
  C      -0.976670      1.594382      7.857634
  N      -0.620069      1.979421      6.466989
  C      -0.203935      3.394267      6.349502
  C      -1.430422      4.310413      6.441375
  C       0.453747      1.111797      5.910697
  C       0.141454      0.974550      4.429029
  N      -1.249374      0.585479      4.360602
  H      -1.361950      5.098869      5.670295
  H      -1.437999      4.833001      7.414548
  H       0.285968      3.502046      5.374135
  H       0.542771      3.635650      7.126705
  H       0.799892      0.232732      3.947333
  H       0.309528      1.932569      3.908306
  H       0.386826      0.123600      6.385478
  H       1.445706      1.541414      6.134576
  H      -2.260581      0.206371      8.856072
  H      -1.281009     -0.546377      7.592559
  H      -1.524093      2.433661      8.303771
  H      -0.063911      1.420043      8.454080
  C      -3.658427      3.907427      7.278681
  C      -4.289660      5.279235      7.041292
  O      -5.098114      5.281407      5.836161
  C      -4.620037      5.956747      4.761518
  O      -3.541599      6.521268      4.718450
  C      -5.624444      5.957786      3.637044
  N      -6.900784      6.038138      4.000553
  C      -7.812745      6.133874      3.001860
  N      -7.586819      6.115597      1.701285
  C      -6.284571      5.990834      1.312184
  C      -5.986105      5.913311     -0.068966
  C      -4.679994      5.775716     -0.486513
  C      -3.627653      5.715831      0.456927
  C      -3.883086      5.799882      1.809608
  C      -5.216683      5.930068      2.271383
  C      -1.482732     -0.841356      4.208166
  C      -1.860262     -1.254162      2.774427
  O      -2.609642     -0.279409      2.021423
  C      -3.629733      0.376867      2.632212
  O      -3.834182      0.243694      3.876660
  C      -4.445632      1.202941      1.770446
  N      -5.464304      1.829438      2.432450
  C      -6.359380      2.521822      1.725218
  N      -6.401834      2.693131      0.408824
  C      -5.344044      2.162196     -0.289301
  C      -5.292988      2.397578     -1.682005
  C      -4.238386      1.926866     -2.446307
  C      -3.200113      1.207885     -1.830471
  C      -3.228173      0.949708     -0.465768
  C      -4.296637      1.403847      0.343353
  C      -4.014957     -0.429060      7.019580
  C      -4.943059     -0.182206      8.208972
  O      -5.716302      1.033735      8.020125
  C      -6.964573      0.886015      7.518232
  O      -7.485893     -0.181073      7.248221
  C      -7.628392      2.224841      7.320646
  N      -7.427715      3.132935      8.268845
  C      -8.084633      4.313276      8.126187
  N      -8.888502      4.671561      7.143681
  C      -9.066917      3.762969      6.140682
  C      -9.882806      4.109005      5.036980
  C     -10.045487      3.222132      3.993965
  C      -9.408435      1.958440      4.016818
  C      -8.626318      1.580318      5.088156
  C      -8.441575      2.471814      6.176231
  H      -3.206425      3.960474      8.293436
  H      -4.443588      3.146771      7.348975
  H      -3.532725      6.070039      6.962851
  H      -4.988266      5.508447      7.858195
  H      -8.852643      6.236646      3.323442
  H      -6.818328      5.943042     -0.772267
  H      -4.453634      5.694394     -1.550526
  H      -2.600398      5.593427      0.110578
  H      -3.068324      5.765461      2.527861
  H      -2.264700     -1.175391      4.899236
  H      -0.562072     -1.399336      4.467073
  H      -2.428001     -2.199935      2.793689
  H      -0.960466     -1.399489      2.161356
  H      -7.157618      2.996683      2.307697
  H      -6.110631      2.969635     -2.123322
  H      -4.210057      2.118783     -3.520648
  H      -2.361052      0.844867     -2.426948
  H      -2.414197      0.393002     -0.010742
  H      -4.611291     -0.469413      6.095921
  H      -3.594280     -1.446719      7.160171
  H      -5.630018     -1.028521      8.338669
  H      -4.383398     -0.013341      9.137854
  H      -7.923901      5.041687      8.926853
  H     -10.353336      5.092741      5.039553
  H     -10.658628      3.497834      3.134473
  H      -9.534125      1.278619      3.172911
  H      -8.145868      0.603502      5.103123
  N      -4.803110      2.274542      5.120229
  H      -5.360560      1.708829      5.761583
  H      -5.126846      2.043677      4.141259
  H      -5.041311      3.253452      5.300044
  N      -1.695526      3.641218      2.873998
  N      -2.086568      2.999856      3.712346
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581203420811
  N      -2.645371      3.526690      6.308104
  Mo     -2.613446      1.753539      5.321909
  N      -2.943682      0.539326      6.855663
  C      -1.870792      0.362770      7.833465
  C      -0.977014      1.592942      7.858512
  N      -0.619581      1.978946      6.468358
  C      -0.203084      3.393841      6.352548
  C      -1.429597      4.310280      6.442711
  C       0.454566      1.111763      5.911979
  C       0.142832      0.975405      4.430097
  N      -1.247925      0.586414      4.360758
  H      -1.360116      5.097970      5.670908
  H      -1.437548      4.834343      7.415108
  H       0.288446      3.502318      5.378046
  H       0.542331      3.634516      7.131219
  H       0.801445      0.233816      3.948302
  H       0.311042      1.933794      3.910102
  H       0.387632      0.123280      6.386168
  H       1.446306      1.541420      6.136494
  H      -2.261277      0.204255      8.855459
  H      -1.281563     -0.547618      7.591638
  H      -1.524899      2.431907      8.304707
  H      -0.064562      1.418298      8.455322
  C      -3.657671      3.907748      7.279682
  C      -4.288488      5.279703      7.042146
  O      -5.096998      5.282089      5.837029
  C      -4.619163      5.957466      4.762452
  O      -3.540755      6.521826      4.718920
  C      -5.624127      5.958780      3.638299
  N      -6.900194      6.040238      4.002435
  C      -7.812672      6.135859      3.004139
  N      -7.587398      6.116836      1.703463
  C      -6.285461      5.990981      1.313804
  C      -5.987638      5.912699     -0.067458
  C      -4.681936      5.773284     -0.485516
  C      -3.629138      5.712532      0.457473
  C      -3.883756      5.797854      1.810135
  C      -5.217119      5.929757      2.272429
  C      -1.481178     -0.840281      4.207126
  C      -1.857848     -1.252190      2.772986
  O      -2.609031     -0.278469      2.020685
  C      -3.628603      0.378027      2.632090
  O      -3.832157      0.245509      3.876810
  C      -4.445219      1.203528      1.770519
  N      -5.463452      1.830201      2.433026
  C      -6.359361      2.521761      1.726168
  N      -6.403233      2.692101      0.409675
  C      -5.345892      2.161097     -0.289042
  C      -5.296116      2.395743     -1.681821
  C      -4.242107      1.924908     -2.446812
  C      -3.203255      1.206302     -1.831621
  C      -3.229921      0.949051     -0.466710
  C      -4.297680      1.403514      0.343163
  C      -4.015500     -0.429104      7.018417
  C      -4.943882     -0.181903      8.207606
  O      -5.717021      1.034060      8.018269
  C      -6.965496      0.886281      7.517019
  O      -7.487251     -0.180765      7.247747
  C      -7.629076      2.225230      7.318920
  N      -7.428030      3.133861      8.266577
  C      -8.084749      4.314314      8.123317
  N      -8.888574      4.672183      7.140652
  C      -9.067048      3.763161      6.138043
  C      -9.882517      4.109024      5.033948
  C     -10.045205      3.221748      3.991257
  C      -9.408552      1.957885      4.014916
  C      -8.626898      1.579987      5.086622
  C      -8.442112      2.471855      6.174342
  H      -3.205843      3.960773      8.294486
  H      -4.442844      3.147139      7.349757
  H      -3.531076      6.070010      6.963156
  H      -4.986842      5.509478      7.859078
  H      -8.852401      6.239664      3.326232
  H      -6.820149      5.943060     -0.770417
  H      -4.456156      5.691083     -1.549523
  H      -2.602181      5.588639      0.110683
  H      -3.068566      5.762971      2.527922
  H      -2.263238     -1.175009      4.897768
  H      -0.560563     -1.398437      4.465821
  H      -2.423399     -2.199157      2.791233
  H      -0.957623     -1.395101      2.160127
  H      -7.157135      2.996888      2.309148
  H      -6.114238      2.967426     -2.122671
  H      -4.214900      2.116233     -3.521315
  H      -2.364844      0.842611     -2.428842
  H      -2.415477      0.392620     -0.012214
  H      -4.611708     -0.468916      6.094636
  H      -3.595308     -1.446986      7.158869
  H      -5.631195     -1.027912      8.337747
  H      -4.384127     -0.012782      9.136414
  H      -7.923424      5.042961      8.923673
  H     -10.352637      5.092952      5.035966
  H     -10.658020      3.497236      3.131442
  H      -9.534299      1.277848      3.171355
  H      -8.146701      0.603114      5.102374
  N      -4.801918      2.275748      5.120745
  H      -5.359461      1.710462      5.762393
  H      -5.125528      2.044476      4.141837
  H      -5.039792      3.254770      5.300253
  N      -1.693145      3.643663      2.876442
  N      -2.084661      3.001611      3.714108
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581205286062
  N      -2.644780      3.527027      6.309584
  Mo     -2.612609      1.754266      5.322156
  N      -2.943848      0.538952      6.854987
  C      -1.871360      0.361467      7.833111
  C      -0.977717      1.591734      7.859533
  N      -0.619471      1.978690      6.469879
  C      -0.202366      3.393521      6.355691
  C      -1.428886      4.310302      6.444645
  C       0.454968      1.111819      5.913548
  C       0.144125      0.976800      4.431343
  N      -1.246650      0.588018      4.360779
  H      -1.358536      5.097791      5.672746
  H      -1.437277      4.835090      7.416635
  H       0.290481      3.502732      5.381885
  H       0.542103      3.633218      7.135545
  H       0.803075      0.235601      3.949445
  H       0.312601      1.935702      3.912325
  H       0.387541      0.122981      6.386974
  H       1.446680      1.541035      6.139040
  H      -2.262220      0.202030      8.854829
  H      -1.281967     -0.548720      7.590812
  H      -1.526220      2.430296      8.305747
  H      -0.065627      1.416862      8.456812
  C      -3.657305      3.908246      7.280900
  C      -4.287516      5.280475      7.043229
  O      -5.095708      5.283397      5.837901
  C      -4.617664      5.958778      4.763437
  O      -3.539053      6.522734      4.719739
  C      -5.622750      5.960636      3.639319
  N      -6.898628      6.043353      4.003761
  C      -7.811303      6.138944      3.005669
  N      -7.586412      6.118542      1.704931
  C      -6.284672      5.991448      1.315043
  C      -5.987267      5.911451     -0.066300
  C      -4.681908      5.770517     -0.484513
  C      -3.628807      5.710399      0.458329
  C      -3.882926      5.797694      1.810913
  C      -5.216170      5.930535      2.273414
  C      -1.479727     -0.838532      4.205734
  C      -1.854905     -1.249302      2.770940
  O      -2.608698     -0.277060      2.019571
  C      -3.627930      0.379286      2.631691
  O      -3.830382      0.247386      3.876717
  C      -4.445595      1.203980      1.770405
  N      -5.463007      1.831222      2.433739
  C      -6.359705      2.522543      1.727654
  N      -6.405232      2.692024      0.411106
  C      -5.349027      2.159972     -0.288676
  C      -5.301255      2.393116     -1.681762
  C      -4.248504      1.921203     -2.447925
  C      -3.208966      1.202977     -1.833533
  C      -3.233628      0.947148     -0.468316
  C      -4.300078      1.402660      0.342680
  C      -4.016199     -0.429172      7.017112
  C      -4.944514     -0.181775      8.206421
  O      -5.717782      1.034166      8.016757
  C      -6.966446      0.885942      7.516131
  O      -7.488432     -0.181158      7.247666
  C      -7.629989      2.224815      7.317416
  N      -7.429146      3.133924      8.264769
  C      -8.085759      4.314398      8.120894
  N      -8.889394      4.671743      7.137945
  C      -9.067419      3.762407      6.135520
  C      -9.882217      4.107932      5.030851
  C     -10.044076      3.220346      3.988286
  C      -9.407412      1.956501      4.012718
  C      -8.626580      1.578859      5.084998
  C      -8.442480      2.471045      6.172526
  H      -3.205724      3.961188      8.295826
  H      -4.442609      3.147764      7.350668
  H      -3.529486      6.070165      6.964303
  H      -4.985956      5.510654      7.859906
  H      -8.850901      6.243914      3.327898
  H      -6.819936      5.941534     -0.769092
  H      -4.456355      5.686786     -1.548485
  H      -2.602032      5.585656      0.111363
  H      -3.067420      5.763474      2.528403
  H      -2.262086     -1.174159      4.895595
  H      -0.559199     -1.396861      4.464406
  H      -2.417319     -2.198168      2.787624
  H      -0.953807     -1.388737      2.158491
  H      -7.156583      2.998230      2.311412
  H      -6.119836      2.964734     -2.121811
  H      -4.222842      2.111616     -3.522574
  H      -2.371547      0.838630     -2.431479
  H      -2.418636      0.391055     -0.014423
  H      -4.612425     -0.468257      6.093332
  H      -3.596518     -1.447262      7.157447
  H      -5.631966     -1.027634      8.337094
  H      -4.384523     -0.012353      9.135037
  H      -7.924230      5.043177      8.921171
  H     -10.352375      5.091846      5.032388
  H     -10.656197      3.495565      3.127938
  H      -9.532467      1.276408      3.169175
  H      -8.146131      0.602145      5.101393
  N      -4.800757      2.277073      5.121114
  H      -5.358574      1.712489      5.763181
  H      -5.124413      2.045315      4.142346
  H      -5.038069      3.256315      5.300191
  N      -1.690491      3.646580      2.879591
  N      -2.082798      3.003784      3.716298
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581194275065
  N      -2.646986      3.528594      6.313211
  Mo     -2.612832      1.757394      5.322502
  N      -2.943126      0.538830      6.853161
  C      -1.870458      0.360186      7.830814
  C      -0.978375      1.591471      7.859939
  N      -0.620196      1.981921      6.471179
  C      -0.204283      3.397453      6.360963
  C      -1.432009      4.312992      6.448998
  C       0.455361      1.117493      5.913145
  C       0.145014      0.985571      4.430631
  N      -1.245158      0.595111      4.358843
  H      -1.361783      5.100335      5.676936
  H      -1.441585      4.838237      7.420729
  H       0.290675      3.509422      5.388508
  H       0.538263      3.636012      7.143040
  H       0.805162      0.246500      3.947152
  H       0.312140      1.946001      3.914095
  H       0.389063      0.127558      6.384328
  H       1.446475      1.547232      6.139764
  H      -2.261051      0.198009      8.852213
  H      -1.280041     -0.548812      7.586467
  H      -1.528253      2.428354      8.307610
  H      -0.066219      1.416629      8.457169
  C      -3.661113      3.908455      7.283330
  C      -4.292002      5.280230      7.045012
  O      -5.094409      5.283472      5.835853
  C      -4.613742      5.964289      4.766146
  O      -3.538676      6.535401      4.730907
  C      -5.609747      5.959435      3.634029
  N      -6.889238      6.028503      3.988259
  C      -7.794681      6.116629      2.982934
  N      -7.559092      6.101049      1.684150
  C      -6.253009      5.988173      1.304631
  C      -5.943497      5.913675     -0.074419
  C      -4.633317      5.786822     -0.482254
  C      -3.587319      5.735921      0.469012
  C      -3.853411      5.817957      1.819631
  C      -5.191803      5.936179      2.271493
  C      -1.476159     -0.831401      4.200452
  C      -1.850468     -1.239745      2.764860
  O      -2.610592     -0.270518      2.016284
  C      -3.629535      0.383485      2.631353
  O      -3.827989      0.251515      3.877073
  C      -4.453465      1.203953      1.772067
  N      -5.469677      1.829336      2.438902
  C      -6.372638      2.515408      1.735720
  N      -6.426258      2.680647      0.419059
  C      -5.372388      2.149779     -0.284901
  C      -5.334444      2.377290     -1.679067
  C      -4.285222      1.905370     -2.450123
  C      -3.239320      1.193143     -1.839515
  C      -3.254146      0.943204     -0.473064
  C      -4.316862      1.398544      0.342893
  C      -4.015180     -0.429788      7.014087
  C      -4.943569     -0.183335      8.203375
  O      -5.717875      1.031996      8.013623
  C      -6.967492      0.882741      7.515675
  O      -7.489989     -0.184690      7.249772
  C      -7.632029      2.221268      7.317553
  N      -7.428741      3.131307      8.263600
  C      -8.086395      4.311407      8.120805
  N      -8.893147      4.667496      7.139947
  C      -9.073739      3.757240      6.138689
  C      -9.892095      4.101440      5.036162
  C     -10.057036      3.212759      3.995069
  C      -9.420266      1.949009      4.019018
  C      -8.635885      1.572633      5.089169
  C      -8.448243      2.466088      6.175001
  H      -3.211416      3.961147      8.299085
  H      -4.445956      3.147306      7.351067
  H      -3.534539      6.070796      6.970205
  H      -4.994300      5.508597      7.858836
  H      -8.837962      6.210518      3.296891
  H      -6.770669      5.936445     -0.783941
  H      -4.398063      5.707130     -1.544518
  H      -2.556400      5.622526      0.130080
  H      -3.043409      5.790908      2.543599
  H      -2.257732     -1.169999      4.889744
  H      -0.554732     -1.388956      4.457551
  H      -2.406990     -2.191899      2.779460
  H      -0.949154     -1.372400      2.151449
  H      -7.167786      2.990317      2.322496
  H      -6.158003      2.944208     -2.116116
  H      -4.267432      2.091027     -3.525710
  H      -2.404687      0.828676     -2.441394
  H      -2.434516      0.391434     -0.022230
  H      -4.611304     -0.468180      6.090257
  H      -3.595282     -1.447787      7.153738
  H      -5.630332     -1.029556      8.334366
  H      -4.383526     -0.013327      9.131756
  H      -7.922803      5.040740      8.920283
  H     -10.362527      5.085187      5.038249
  H     -10.671899      3.486946      3.136314
  H      -9.548214      1.268020      3.176807
  H      -8.155311      0.596036      5.105341
  N      -4.801463      2.278394      5.123694
  H      -5.358406      1.712982      5.765807
  H      -5.125401      2.047144      4.144880
  H      -5.039290      3.257308      5.303826
  N      -1.694069      3.656471      2.884294
  N      -2.085066      3.011201      3.719772
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581161775081
  N      -2.642306      3.531371      6.324393
  Mo     -2.609324      1.764266      5.325321
  N      -2.943079      0.539461      6.850439
  C      -1.871796      0.355704      7.828794
  C      -0.978907      1.586193      7.864147
  N      -0.618443      1.981635      6.477373
  C      -0.200016      3.396961      6.373311
  C      -1.426549      4.313942      6.463595
  C       0.456574      1.117702      5.917479
  C       0.148605      0.993178      4.433778
  N      -1.242171      0.604994      4.357967
  H      -1.354808      5.104271      5.694696
  H      -1.436248      4.835422      7.437316
  H       0.296361      3.512179      5.402053
  H       0.541956      3.631002      7.157151
  H       0.808671      0.255548      3.947968
  H       0.317984      1.955848      3.922117
  H       0.387534      0.125822      6.384251
  H       1.448303      1.544459      6.147791
  H      -2.263753      0.189449      8.849040
  H      -1.281682     -0.552708      7.581338
  H      -1.529005      2.421700      8.314073
  H      -0.067821      1.408386      8.462113
  C      -3.656539      3.908331      7.295566
  C      -4.291390      5.278547      7.058440
  O      -5.095721      5.278386      5.850520
  C      -4.620364      5.961911      4.779938
  O      -3.549770      6.541811      4.743824
  C      -5.613777      5.942223      3.645804
  N      -6.894709      5.999339      3.997454
  C      -7.799118      6.071236      2.990062
  N      -7.560965      6.047206      1.691673
  C      -6.252884      5.946369      1.315140
  C      -5.940091      5.863280     -0.062839
  C      -4.627692      5.750559     -0.467417
  C      -3.582745      5.723363      0.485965
  C      -3.852326      5.813000      1.835477
  C      -5.192980      5.915802      2.284260
  C      -1.474531     -0.820538      4.192616
  C      -1.846577     -1.222127      2.754662
  O      -2.611647     -0.253297      2.010641
  C      -3.629249      0.399630      2.629108
  O      -3.824663      0.266260      3.875143
  C      -4.456299      1.219684      1.772517
  N      -5.465872      1.851077      2.444154
  C      -6.370803      2.538950      1.745190
  N      -6.433234      2.699285      0.428337
  C      -5.387467      2.159796     -0.281484
  C      -5.361196      2.377683     -1.677562
  C      -4.320820      1.896368     -2.454835
  C      -3.271949      1.184896     -1.848510
  C      -3.275703      0.943670     -0.480559
  C      -4.329684      1.407754      0.341574
  C      -4.017271     -0.427818      7.006828
  C      -4.947676     -0.181873      8.194923
  O      -5.719307      1.035396      8.004956
  C      -6.968204      0.889299      7.504227
  O      -7.493347     -0.176782      7.238359
  C      -7.627514      2.229631      7.301588
  N      -7.423004      3.141032      8.245927
  C      -8.075559      4.323334      8.098626
  N      -8.878613      4.680179      7.115210
  C      -9.060382      3.768334      6.115777
  C      -9.875105      4.112809      5.010841
  C     -10.040782      3.222257      3.971470
  C      -9.408485      1.956240      3.999427
  C      -8.628013      1.579479      5.072177
  C      -8.439765      2.474898      6.156465
  H      -3.206152      3.961381      8.311086
  H      -4.439620      3.145267      7.363371
  H      -3.536224      6.071321      6.982540
  H      -4.993421      5.504807      7.873201
  H      -8.843724      6.154840      3.301265
  H      -6.766238      5.868943     -0.773801
  H      -4.389229      5.664740     -1.528550
  H      -2.549799      5.622321      0.149552
  H      -3.043214      5.803975      2.560804
  H      -2.257281     -1.161715      4.879283
  H      -0.553938     -1.380328      4.448238
  H      -2.397814     -2.177783      2.763629
  H      -0.943902     -1.346878      2.141055
  H      -7.159855      3.018927      2.335729
  H      -6.186914      2.944363     -2.110961
  H      -4.312164      2.074531     -3.531655
  H      -2.443841      0.814235     -2.454691
  H      -2.454336      0.391633     -0.033294
  H      -4.611525     -0.462874      6.081638
  H      -3.599588     -1.446998      7.145190
  H      -5.636188     -1.027281      8.323458
  H      -4.389246     -0.013790      9.124809
  H      -7.911161      5.053706      8.896869
  H     -10.342068      5.098199      5.009767
  H     -10.652411      3.496750      3.110635
  H      -9.536268      1.273870      3.157645
  H      -8.150561      0.601213      5.091371
  N      -4.796831      2.290098      5.127380
  H      -5.355207      1.724903      5.768412
  H      -5.121334      2.061754      4.147937
  H      -5.032350      3.269187      5.309461
  N      -1.681745      3.673627      2.899581
  N      -2.076872      3.025025      3.730468
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581121833129
  N      -2.638825      3.528627      6.310546
  Mo     -2.604466      1.758979      5.316310
  N      -2.946716      0.539267      6.843368
  C      -1.879386      0.356063      7.826106
  C      -0.984575      1.585192      7.862363
  N      -0.617741      1.976572      6.476191
  C      -0.197213      3.390998      6.369210
  C      -1.422495      4.309743      6.453146
  C       0.458407      1.109698      5.923360
  C       0.155978      0.979736      4.439054
  N      -1.234949      0.593109      4.359856
  H      -1.346783      5.098905      5.683420
  H      -1.435233      4.832204      7.426342
  H       0.302205      3.502541      5.399141
  H       0.542621      3.626592      7.154597
  H       0.816700      0.239022      3.958774
  H       0.328782      1.939916      3.923877
  H       0.386583      0.119556      6.393300
  H       1.449608      1.536368      6.155881
  H      -2.275641      0.192665      8.845099
  H      -1.289854     -0.553742      7.582816
  H      -1.534768      2.422756      8.308329
  H      -0.076242      1.407023      8.464422
  C      -3.653360      3.906883      7.280908
  C      -4.285357      5.278760      7.045051
  O      -5.095628      5.280295      5.841119
  C      -4.621005      5.956264      4.765424
  O      -3.545920      6.527246      4.721446
  C      -5.629033      5.956200      3.644009
  N      -6.904328      6.031931      4.012456
  C      -7.820441      6.123856      3.017259
  N      -7.599507      6.103655      1.715824
  C      -6.298319      5.982998      1.321774
  C      -6.005317      5.901818     -0.060433
  C      -4.700402      5.768798     -0.482934
  C      -3.643564      5.718871      0.456258
  C      -3.893685      5.806040      1.809643
  C      -5.226369      5.929496      2.276752
  C      -1.468470     -0.833183      4.202852
  C      -1.835046     -1.243475      2.766122
  O      -2.586805     -0.273224      2.010546
  C      -3.607031      0.387364      2.616511
  O      -3.815880      0.259742      3.860997
  C      -4.418477      1.210713      1.748185
  N      -5.430389      1.852753      2.405831
  C      -6.320272      2.546798      1.693858
  N      -6.364512      2.704800      0.375798
  C      -5.315199      2.154048     -0.319693
  C      -5.268648      2.369714     -1.715532
  C      -4.222300      1.878588     -2.478092
  C      -3.187769      1.158800     -1.857153
  C      -3.211634      0.919748     -0.489034
  C      -4.272285      1.394227      0.318484
  C      -4.022441     -0.426593      6.998002
  C      -4.951563     -0.183580      8.187871
  O      -5.723131      1.034687      8.004976
  C      -6.975202      0.890659      7.511498
  O      -7.501979     -0.174612      7.245353
  C      -7.639202      2.231277      7.326497
  N      -7.423194      3.136540      8.274035
  C      -8.080209      4.318275      8.144192
  N      -8.898157      4.680170      7.174907
  C      -9.092717      3.774727      6.172254
  C      -9.925045      4.124634      5.082219
  C     -10.104574      3.240734      4.039470
  C      -9.468695      1.976211      4.049035
  C      -8.670869      1.594250      5.107205
  C      -8.468518      2.482654      6.194836
  H      -3.202875      3.958838      8.296410
  H      -4.437745      3.145205      7.348722
  H      -3.528458      6.069568      6.965555
  H      -4.983075      5.507653      7.862840
  H      -8.859459      6.222537      3.342554
  H      -6.840618      5.925184     -0.760222
  H      -4.477544      5.685056     -1.547496
  H      -2.617034      5.601803      0.105660
  H      -3.075418      5.778574      2.524158
  H      -2.255134     -1.168343      4.888051
  H      -0.550009     -1.392681      4.466550
  H      -2.394898     -2.194022      2.779176
  H      -0.930062     -1.380474      2.158732
  H      -7.111943      3.035728      2.273498
  H      -6.083529      2.942736     -2.160690
  H      -4.197869      2.054834     -3.555150
  H      -2.354994      0.779559     -2.452366
  H      -2.400934      0.361424     -0.030255
  H      -4.616953     -0.459262      6.072855
  H      -3.605622     -1.446546      7.133951
  H      -5.640214     -1.029247      8.314130
  H      -4.391703     -0.019691      9.117684
  H      -7.905767      5.043839      8.944461
  H     -10.394314      5.108880      5.094859
  H     -10.730182      3.519452      3.190054
  H      -9.607855      1.299093      3.204867
  H      -8.191019      0.617027      5.112412
  N      -4.790239      2.287045      5.105536
  H      -5.352222      1.724294      5.745488
  H      -5.110611      2.055835      4.125381
  H      -5.025668      3.266946      5.283292
  N      -1.662258      3.658832      2.887725
  N      -2.062058      3.013599      3.719067
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581075300543
  N      -2.651745      3.520431      6.305175
  Mo     -2.615028      1.743707      5.324435
  N      -2.942772      0.533178      6.861249
  C      -1.870011      0.361801      7.840198
  C      -0.979706      1.594580      7.862516
  N      -0.622387      1.977815      6.471603
  C      -0.208828      3.393031      6.352411
  C      -1.437483      4.306885      6.438484
  C       0.454200      1.111820      5.918405
  C       0.143994      0.970589      4.436695
  N      -1.245720      0.577803      4.367569
  H      -1.368836      5.092852      5.665006
  H      -1.447904      4.833293      7.409552
  H       0.283476      3.500092      5.378078
  H       0.535331      3.637135      7.131153
  H       0.805226      0.229586      3.957557
  H       0.309848      1.928023      3.914082
  H       0.389133      0.124525      6.395226
  H       1.444899      1.544017      6.142367
  H      -2.260830      0.204418      8.862187
  H      -1.278057     -0.547403      7.600718
  H      -1.530039      2.433265      8.306207
  H      -0.067302      1.423680      8.460540
  C      -3.664577      3.902989      7.275593
  C      -4.290088      5.278061      7.039790
  O      -5.099527      5.286505      5.835430
  C      -4.618394      5.957987      4.759654
  O      -3.536350      6.515485      4.715291
  C      -5.632740      5.982664      3.644217
  N      -6.904562      6.073557      4.020840
  C      -7.824897      6.190912      3.032211
  N      -7.611815      6.185219      1.729527
  C      -6.315110      6.048867      1.326397
  C      -6.032235      5.979361     -0.058348
  C      -4.732648      5.827677     -0.490558
  C      -3.671178      5.747480      0.441390
  C      -3.911285      5.823535      1.797301
  C      -5.238612      5.965113      2.274213
  C      -1.474822     -0.849895      4.217495
  C      -1.848871     -1.266270      2.784096
  O      -2.603911     -0.297517      2.029501
  C      -3.627350      0.354946      2.638770
  O      -3.829092      0.226776      3.884140
  C      -4.447501      1.174683      1.775214
  N      -5.469617      1.796636      2.436116
  C      -6.366914      2.485222      1.728180
  N      -6.407380      2.658166      0.411754
  C      -5.347820      2.130011     -0.285593
  C      -5.295149      2.367969     -1.677633
  C      -4.238197      1.901443     -2.440940
  C      -3.199137      1.183976     -1.824841
  C      -3.228023      0.924444     -0.460408
  C      -4.298828      1.374622      0.347888
  C      -4.013004     -0.437023      7.025908
  C      -4.942867     -0.188957      8.213731
  O      -5.714900      1.027493      8.022565
  C      -6.960787      0.881292      7.514143
  O      -7.478914     -0.184333      7.232563
  C      -7.620567      2.221552      7.312516
  N      -7.429495      3.126539      8.265859
  C      -8.081863      4.308721      8.119108
  N      -8.872566      4.671907      7.127736
  C      -9.040103      3.767295      6.119437
  C      -9.840169      4.119361      5.006063
  C      -9.989950      3.237039      3.957333
  C      -9.355645      1.972032      3.983708
  C      -8.589504      1.587732      5.064262
  C      -8.418110      2.474409      6.158573
  H      -3.212871      3.954281      8.290541
  H      -4.451883      3.144510      7.345003
  H      -3.529204      6.064985      6.962058
  H      -4.986936      5.509872      7.857315
  H      -8.860512      6.302820      3.364986
  H      -6.871369      6.024995     -0.752458
  H      -4.518155      5.751862     -1.557508
  H      -2.649190      5.615496      0.083085
  H      -3.089404      5.772259      2.506463
  H      -2.256490     -1.185431      4.908242
  H      -0.552768     -1.404722      4.478084
  H      -2.410250     -2.215725      2.803983
  H      -0.947501     -1.406627      2.172265
  H      -7.167135      2.957474      2.310439
  H      -6.113112      2.939447     -2.118782
  H      -4.208615      2.095307     -3.514947
  H      -2.358098      0.824098     -2.420912
  H      -2.412497      0.370580     -0.004806
  H      -4.608300     -0.479844      6.101765
  H      -3.591106     -1.453744      7.169641
  H      -5.630587     -1.034751      8.342705
  H      -4.384758     -0.019903      9.143453
  H      -7.928244      5.034233      8.923792
  H     -10.308579      5.104186      5.006136
  H     -10.590624      3.517307      3.090583
  H      -9.471352      1.296102      3.135680
  H      -8.111631      0.609901      5.082137
  N      -4.804612      2.257705      5.120504
  H      -5.360456      1.693649      5.764821
  H      -5.127970      2.021082      4.142853
  H      -5.045190      3.236847      5.296010
  N      -1.700120      3.628575      2.872571
  N      -2.089607      2.987995      3.712276
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.580943692490
  N      -2.657841      3.531394      6.308509
  Mo     -2.619469      1.758291      5.321854
  N      -2.941883      0.540294      6.854366
  C      -1.866778      0.366083      7.829873
  C      -0.978591      1.600130      7.856085
  N      -0.624538      1.990916      6.466284
  C      -0.214234      3.407932      6.354491
  C      -1.444968      4.319473      6.442539
  C       0.452652      1.129791      5.906255
  C       0.139450      0.995867      4.424585
  N      -1.249307      0.600482      4.355517
  H      -1.377736      5.105292      5.668661
  H      -1.455584      4.846079      7.413529
  H       0.279789      3.520566      5.381555
  H       0.528071      3.650166      7.135881
  H       0.801140      0.259275      3.939427
  H       0.301986      1.956790      3.907682
  H       0.391282      0.139922      6.378000
  H       1.442434      1.563417      6.130195
  H      -2.254769      0.203410      8.852125
  H      -1.273948     -0.541051      7.584736
  H      -1.529757      2.435655      8.304694
  H      -0.064534      1.428534      8.451434
  C      -3.674973      3.912823      7.274779
  C      -4.302475      5.285875      7.033892
  O      -5.099730      5.291406      5.821303
  C      -4.612415      5.969945      4.753331
  O      -3.528741      6.523923      4.717149
  C      -5.595017      5.951176      3.609492
  N      -6.878268      6.033218      3.945943
  C      -7.770569      6.107832      2.927601
  N      -7.519232      6.066265      1.632708
  C      -6.209386      5.938553      1.271992
  C      -5.883517      5.833576     -0.101074
  C      -4.568772      5.691722     -0.489955
  C      -3.534697      5.657011      0.474843
  C      -3.817107      5.768280      1.820121
  C      -5.160357      5.900806      2.252833
  C      -1.476899     -0.825958      4.191989
  C      -1.854306     -1.228350      2.755400
  O      -2.619107     -0.256842      2.014119
  C      -3.641639      0.384523      2.636408
  O      -3.831978      0.245715      3.882420
  C      -4.476112      1.205639      1.788032
  N      -5.501775      1.804714      2.463936
  C      -6.413914      2.489113      1.771312
  N      -6.466937      2.679043      0.458051
  C      -5.404349      2.176789     -0.253176
  C      -5.365736      2.434276     -1.641963
  C      -4.309100      1.991144     -2.419751
  C      -3.256572      1.277750     -1.821770
  C      -3.271345      0.999746     -0.460596
  C      -4.341063      1.425937      0.362204
  C      -4.009126     -0.432801      7.016343
  C      -4.938405     -0.190660      8.204992
  O      -5.714129      1.023572      8.017241
  C      -6.961109      0.874367      7.512927
  O      -7.478345     -0.192726      7.235306
  C      -7.630512      2.212127      7.325810
  N      -7.435828      3.112704      8.282762
  C      -8.099493      4.290678      8.150730
  N      -8.905252      4.653026      7.171002
  C      -9.077324      3.752769      6.159023
  C      -9.894617      4.104389      5.057765
  C     -10.050479      3.227066      4.005786
  C      -9.405356      1.967538      4.017233
  C      -8.622017      1.583674      5.085782
  C      -8.443886      2.465312      6.182734
  H      -3.229050      3.964915      8.292161
  H      -4.461447      3.153201      7.339732
  H      -3.543686      6.075284      6.962576
  H      -5.007527      5.515574      7.844913
  H      -8.817232      6.214995      3.226900
  H      -6.701916      5.845662     -0.821063
  H      -4.321038      5.589084     -1.547469
  H      -2.499953      5.533063      0.151044
  H      -3.016490      5.755202      2.554721
  H      -2.256041     -1.169420      4.881669
  H      -0.553439     -1.382059      4.444412
  H      -2.409458     -2.180926      2.767312
  H      -0.955397     -1.356345      2.138140
  H      -7.218689      2.938856      2.365020
  H      -6.194945      3.000311     -2.069461
  H      -4.290830      2.199293     -3.491376
  H      -2.416321      0.934869     -2.429726
  H      -2.445678      0.449210     -0.019349
  H      -4.605199     -0.474078      6.092680
  H      -3.584800     -1.448876      7.155547
  H      -5.623540     -1.038241      8.332676
  H      -4.379867     -0.022267      9.134252
  H      -7.942672      5.012772      8.958264
  H     -10.371608      5.084902      5.069643
  H     -10.665069      3.507046      3.148502
  H      -9.527111      1.295383      3.167819
  H      -8.136429      0.609673      5.092625
  N      -4.810794      2.270252      5.127101
  H      -5.364123      1.700099      5.768297
  H      -5.134704      2.040624      4.148024
  H      -5.053101      3.247494      5.310575
  N      -1.716323      3.654578      2.874563
  N      -2.101163      3.010107      3.713577
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581169318170
  N      -2.638485      3.531274      6.321642
  Mo     -2.603702      1.765041      5.320857
  N      -2.943696      0.539356      6.843947
  C      -1.875425      0.353737      7.825245
  C      -0.981751      1.583555      7.864834
  N      -0.616259      1.979927      6.479638
  C      -0.196582      3.395087      6.377824
  C      -1.422605      4.312815      6.465269
  C       0.460111      1.115809      5.922762
  C       0.156584      0.991796      4.438138
  N      -1.234106      0.604155      4.358452
  H      -1.348056      5.103929      5.697422
  H      -1.434667      4.833115      7.439585
  H       0.302895      3.510663      5.408250
  H       0.543109      3.628119      7.164101
  H       0.817593      0.253746      3.954232
  H       0.328126      1.954381      3.927014
  H       0.389342      0.123772      6.388963
  H       1.451252      1.542325      6.156265
  H      -2.270466      0.186496      8.844124
  H      -1.285173     -0.554715      7.578313
  H      -1.532821      2.419048      8.313612
  H      -0.072790      1.404639      8.465680
  C      -3.653673      3.906453      7.292508
  C      -4.288390      5.277165      7.058588
  O      -5.098555      5.279813      5.854504
  C      -4.624505      5.960328      4.781550
  O      -3.546852      6.526428      4.736933
  C      -5.628547      5.957040      3.656508
  N      -6.904637      6.043633      4.019410
  C      -7.816091      6.135507      3.019926
  N      -7.590095      6.103388      1.719464
  C      -6.287937      5.972453      1.331507
  C      -5.988911      5.882404     -0.049078
  C      -4.682618      5.742469     -0.464930
  C      -3.630267      5.693988      0.479297
  C      -3.886216      5.789640      1.831021
  C      -5.220433      5.920472      2.291339
  C      -1.465878     -0.821813      4.196176
  C      -1.832592     -1.227413      2.758334
  O      -2.592643     -0.259442      2.008106
  C      -3.611646      0.398344      2.619147
  O      -3.814335      0.270146      3.864804
  C      -4.433496      1.213869      1.753307
  N      -5.448697      1.847524      2.414271
  C      -6.349398      2.530420      1.705114
  N      -6.403189      2.682956      0.386917
  C      -5.351866      2.140691     -0.312592
  C      -5.317042      2.349002     -1.710007
  C      -4.271456      1.863239     -2.477385
  C      -3.226124      1.156362     -1.859686
  C      -3.238650      0.923940     -0.490282
  C      -4.297764      1.393358      0.322110
  C      -4.018825     -0.427495      6.995836
  C      -4.950704     -0.185061      8.183585
  O      -5.720623      1.034008      7.998692
  C      -6.968389      0.891310      7.494489
  O      -7.493943     -0.173414      7.223891
  C      -7.631450      2.232129      7.307947
  N      -7.428197      3.133445      8.262064
  C      -8.086690      4.314288      8.130339
  N      -8.895828      4.678094      7.154460
  C      -9.077027      3.776709      6.145531
  C      -9.899553      4.128748      5.048825
  C     -10.065385      3.249041      4.000279
  C      -9.424617      1.986963      4.010127
  C      -8.636067      1.602991      5.074391
  C      -8.448798      2.486628      6.168485
  H      -3.203976      3.957229      8.308550
  H      -4.436851      3.143399      7.358401
  H      -3.532909      6.069520      6.980512
  H      -4.986718      5.503278      7.876603
  H      -8.855502      6.244313      3.340267
  H      -6.820895      5.905772     -0.752863
  H      -4.455224      5.651347     -1.527966
  H      -2.602591      5.571812      0.134005
  H      -3.071211      5.764971      2.549354
  H      -2.251231     -1.160786      4.880944
  H      -0.546348     -1.381118      4.456765
  H      -2.385530     -2.182209      2.767917
  H      -0.927592     -1.355507      2.148733
  H      -7.144710      3.009875      2.287215
  H      -6.140568      2.911761     -2.152567
  H      -4.256127      2.033997     -3.555347
  H      -2.394277      0.781742     -2.458173
  H      -2.420282      0.374496     -0.034323
  H      -4.611642     -0.459598      6.069600
  H      -3.601954     -1.447439      7.131545
  H      -5.640499     -1.030243      8.307260
  H      -4.393410     -0.022002      9.115118
  H      -7.923504      5.036216      8.936392
  H     -10.372587      5.111119      5.061431
  H     -10.683253      3.529509      3.145855
  H      -9.551938      1.313627      3.160823
  H      -8.151459      0.627957      5.079359
  N      -4.790262      2.293943      5.117770
  H      -5.350597      1.729049      5.757353
  H      -5.113334      2.066059      4.137525
  H      -5.025236      3.273175      5.299645
  N      -1.663095      3.675113      2.900735
  N      -2.063255      3.026427      3.729159
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581088477496
  N      -2.639638      3.525226      6.312847
  Mo     -2.605376      1.751504      5.326032
  N      -2.943028      0.536875      6.857985
  C      -1.873819      0.358215      7.839413
  C      -0.980124      1.588191      7.869502
  N      -0.616323      1.975219      6.481297
  C      -0.197403      3.389676      6.369448
  C      -1.423557      4.307660      6.451118
  C       0.459307      1.107301      5.928905
  C       0.154476      0.973292      4.445398
  N      -1.236281      0.585598      4.368796
  H      -1.349327      5.093449      5.677920
  H      -1.435851      4.834141      7.422148
  H       0.301309      3.498575      5.398642
  H       0.542825      3.628489      7.153571
  H       0.815186      0.232394      3.965400
  H       0.325536      1.932625      3.928131
  H       0.389036      0.118412      6.401605
  H       1.450581      1.535135      6.158405
  H      -2.268113      0.197898      8.859629
  H      -1.283839     -0.551785      7.598026
  H      -1.530025      2.426837      8.313776
  H      -0.070468      1.412809      8.470423
  C      -3.656002      3.909665      7.278671
  C      -4.283845      5.281938      7.034474
  O      -5.087732      5.281266      5.826195
  C      -4.605994      5.953086      4.751104
  O      -3.533814      6.529726      4.714895
  C      -5.613828      5.963957      3.629709
  N      -6.888800      6.039279      3.998754
  C      -7.804902      6.139234      3.004294
  N      -7.584105      6.129152      1.702929
  C      -6.283121      6.009658      1.307805
  C      -5.990612      5.938753     -0.074970
  C      -4.686148      5.804553     -0.498781
  C      -3.629489      5.742226      0.439773
  C      -3.879125      5.819565      1.793884
  C      -5.211232      5.945284      2.262224
  C      -1.470590     -0.840030      4.206590
  C      -1.842936     -1.244254      2.769127
  O      -2.602327     -0.273158      2.021895
  C      -3.622265      0.378217      2.638095
  O      -3.818140      0.246017      3.883740
  C      -4.444820      1.204768      1.783694
  N      -5.447584      1.843436      2.458544
  C      -6.345642      2.542728      1.762117
  N      -6.404677      2.711600      0.445975
  C      -5.363540      2.166521     -0.265825
  C      -5.330517      2.397691     -1.659499
  C      -4.292574      1.913507     -2.437818
  C      -3.252829      1.185555     -1.835291
  C      -3.262722      0.932631     -0.469405
  C      -4.314422      1.399982      0.353972
  C      -4.016697     -0.430500      7.017089
  C      -4.947139     -0.183945      8.204934
  O      -5.721692      1.031278      8.015192
  C      -6.971395      0.881378      7.517283
  O      -7.489948     -0.186087      7.243821
  C      -7.633190      2.219712      7.309329
  N      -7.434968      3.133244      8.252930
  C      -8.090963      4.312973      8.101578
  N      -8.891575      4.665882      7.114446
  C      -9.067210      3.751809      6.116006
  C      -9.879662      4.091649      5.007775
  C     -10.039708      3.198545      3.969744
  C      -9.403201      1.934774      4.001878
  C      -8.624096      1.562808      5.077489
  C      -8.442316      2.460648      6.160920
  H      -3.208745      3.964988      8.295391
  H      -4.442485      3.150205      7.347152
  H      -3.524798      6.070634      6.955935
  H      -4.985078      5.515533      7.847790
  H      -8.843772      6.239227      3.330535
  H      -6.825972      5.969949     -0.774395
  H      -4.463874      5.727090     -1.563981
  H      -2.603500      5.622937      0.088085
  H      -3.060925      5.781812      2.508055
  H      -2.254775     -1.178208      4.893171
  H      -0.551191     -1.400530      4.464579
  H      -2.399976     -2.196267      2.780579
  H      -0.940913     -1.375808      2.156426
  H      -7.128948      3.029582      2.355041
  H      -6.148436      2.977569     -2.089960
  H      -4.278516      2.101549     -3.513114
  H      -2.426611      0.811497     -2.443246
  H      -2.447596      0.369339     -0.024772
  H      -4.610678     -0.469162      6.091893
  H      -3.597597     -1.448706      7.158299
  H      -5.633695     -1.030653      8.334096
  H      -4.388829     -0.014463      9.134490
  H      -7.931497      5.045720      8.898530
  H     -10.349703      5.075601      5.003195
  H     -10.650235      3.469232      3.106805
  H      -9.527142      1.250161      3.161818
  H      -8.143598      0.586255      5.099790
  N      -4.792612      2.274864      5.115943
  H      -5.352399      1.714448      5.759852
  H      -5.114377      2.037090      4.138324
  H      -5.029575      3.255224      5.288913
  N      -1.674063      3.643688      2.886733
  N      -2.069612      3.000773      3.721932
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581203931189
  N      -2.644708      3.528630      6.315098
  Mo     -2.611329      1.757641      5.323193
  N      -2.943255      0.538120      6.852541
  C      -1.871403      0.358310      7.830909
  C      -0.979022      1.589269      7.861824
  N      -0.619346      1.980445      6.473668
  C      -0.202240      3.395632      6.364552
  C      -1.429138      4.311995      6.452263
  C       0.456002      1.115659      5.916121
  C       0.146928      0.984876      4.433261
  N      -1.243396      0.595051      4.360185
  H      -1.357890      5.099941      5.680911
  H      -1.439323      4.835756      7.424783
  H       0.293804      3.507690      5.392701
  H       0.539865      3.633136      7.147337
  H       0.807263      0.245988      3.949691
  H       0.315023      1.945596      3.917538
  H       0.388635      0.125472      6.386622
  H       1.447311      1.544534      6.143865
  H      -2.262930      0.195070      8.851756
  H      -1.280941     -0.550445      7.585844
  H      -1.528763      2.426121      8.309704
  H      -0.067549      1.413532      8.459863
  C      -3.658861      3.909429      7.284709
  C      -4.286482      5.283377      7.048782
  O      -5.093176      5.290030      5.842398
  C      -4.614887      5.969635      4.770600
  O      -3.537802      6.536803      4.730529
  C      -5.616269      5.968324      3.643290
  N      -6.893645      6.042895      4.003940
  C      -7.803952      6.132125      3.003085
  N      -7.575287      6.111227      1.703199
  C      -6.271620      5.992044      1.317095
  C      -5.970368      5.909044     -0.063160
  C      -4.662882      5.775387     -0.477645
  C      -3.611771      5.726469      0.467960
  C      -3.870047      5.815775      1.819730
  C      -5.205401      5.940041      2.278575
  C      -1.474628     -0.831406      4.201782
  C      -1.847464     -1.239556      2.766086
  O      -2.607402     -0.270490      2.016943
  C      -3.627804      0.382926      2.630299
  O      -3.825948      0.254177      3.876474
  C      -4.451630      1.201390      1.768962
  N      -5.467927      1.828724      2.433879
  C      -6.368619      2.516236      1.729162
  N      -6.419084      2.682235      0.412449
  C      -5.366194      2.147491     -0.290011
  C      -5.325321      2.375418     -1.684109
  C      -4.276610      1.900128     -2.453618
  C      -3.233940      1.184397     -1.841549
  C      -3.251286      0.934817     -0.475084
  C      -4.313630      1.393538      0.339469
  C      -4.015762     -0.430355      7.011635
  C      -4.945270     -0.185533      8.200347
  O      -5.718775      1.030563      8.012251
  C      -6.967824      0.883092      7.512139
  O      -7.489466     -0.183501      7.241127
  C      -7.630160      2.222425      7.312440
  N      -7.428483      3.131701      8.259435
  C      -8.083830      4.312726      8.115074
  N      -8.887033      4.670538      7.131865
  C      -9.066175      3.760940      6.129890
  C      -9.881126      4.106557      5.025290
  C     -10.044302      3.218518      3.983424
  C      -9.408674      1.954167      4.008123
  C      -8.627445      1.576459      5.080174
  C      -8.442216      2.469075      6.167269
  H      -3.209268      3.959832      8.300633
  H      -4.445575      3.150065      7.351537
  H      -3.527288      6.072153      6.972814
  H      -4.985755      5.513047      7.864905
  H      -8.845044      6.231691      3.322208
  H      -6.801519      5.930742     -0.767990
  H      -4.433829      5.688868     -1.540747
  H      -2.583200      5.608314      0.123774
  H      -3.056197      5.789012      2.539371
  H      -2.257189     -1.169603      4.890194
  H      -0.553677     -1.389346      4.459814
  H      -2.403827     -2.192028      2.780017
  H      -0.945605     -1.371801      2.153186
  H      -7.162861      2.994080      2.314851
  H      -6.146183      2.945415     -2.122146
  H      -4.256483      2.085782     -3.529210
  H      -2.399422      0.817662     -2.442236
  H      -2.433533      0.381324     -0.023009
  H      -4.610757     -0.467966      6.087047
  H      -3.596024     -1.448555      7.150783
  H      -5.632282     -1.032012      8.328414
  H      -4.386507     -0.017680      9.129915
  H      -7.921482      5.042045      8.914697
  H     -10.350410      5.090901      5.026440
  H     -10.656715      3.493730      3.123259
  H      -9.534984      1.273674      3.165113
  H      -8.147888      0.599346      5.096738
  N      -4.799732      2.279198      5.124458
  H      -5.356473      1.712952      5.766006
  H      -5.124457      2.049236      4.145480
  H      -5.037539      3.257789      5.306105
  N      -1.688731      3.657669      2.886901
  N      -2.081425      3.012066      3.721327
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581201111046
  N      -2.641772      3.529402      6.318452
  Mo     -2.604665      1.760843      5.321823
  N      -2.942571      0.538140      6.847465
  C      -1.874149      0.356055      7.829201
  C      -0.982070      1.587117      7.866059
  N      -0.617177      1.981213      6.480076
  C      -0.199564      3.396689      6.375526
  C      -1.426889      4.312890      6.460486
  C       0.460226      1.117437      5.924726
  C       0.156870      0.990160      4.440338
  N      -1.233255      0.600717      4.360955
  H      -1.353197      5.102227      5.690770
  H      -1.440067      4.835333      7.433665
  H       0.300123      3.510985      5.405845
  H       0.539536      3.632372      7.161625
  H       0.819018      0.252360      3.957582
  H       0.327008      1.952159      3.927667
  H       0.390870      0.126219      6.392756
  H       1.450746      1.545582      6.157255
  H      -2.269172      0.190442      8.848311
  H      -1.282726     -0.552093      7.584183
  H      -1.533930      2.422895      8.313355
  H      -0.072858      1.410408      8.467235
  C      -3.657482      3.906028      7.288125
  C      -4.290505      5.277260      7.052185
  O      -5.096824      5.279574      5.845651
  C      -4.619237      5.958731      4.773427
  O      -3.543078      6.527781      4.733276
  C      -5.619656      5.953983      3.645225
  N      -6.897357      6.031262      4.004329
  C      -7.806389      6.119353      3.002233
  N      -7.576286      6.093146      1.702560
  C      -6.272228      5.971718      1.318283
  C      -5.969046      5.886024     -0.061486
  C      -4.660884      5.753392     -0.473979
  C      -3.610827      5.708520      0.473051
  C      -3.870954      5.800368      1.824250
  C      -5.207197      5.923173      2.281118
  C      -1.464203     -0.825123      4.196520
  C      -1.832099     -1.228427      2.758091
  O      -2.594382     -0.259905      2.010688
  C      -3.615588      0.391427      2.624887
  O      -3.813543      0.260851      3.870785
  C      -4.442089      1.208349      1.764935
  N      -5.456085      1.836593      2.432687
  C      -6.360159      2.521761      1.730107
  N      -6.417400      2.682776      0.412995
  C      -5.367235      2.146806     -0.292707
  C      -5.335166      2.366921     -1.688266
  C      -4.290370      1.889036     -2.461407
  C      -3.243214      1.177949     -1.851691
  C      -3.252527      0.934877     -0.484047
  C      -4.310581      1.396570      0.334319
  C      -4.016665     -0.429465      7.001756
  C      -4.949304     -0.184802      8.188224
  O      -5.720072      1.033036      7.999291
  C      -6.968063      0.888268      7.495897
  O      -7.493898     -0.177467      7.229801
  C      -7.631429      2.228530      7.306175
  N      -7.424747      3.133328      8.256368
  C      -8.080867      4.314996      8.121119
  N      -8.890006      4.677023      7.144447
  C      -9.074332      3.772293      6.139103
  C      -9.895978      4.122737      5.041078
  C     -10.064412      3.239777      3.995713
  C      -9.427778      1.975717      4.010419
  C      -8.640465      1.593135      5.076181
  C      -8.449730      2.480463      6.166710
  H      -3.208504      3.957665      8.304358
  H      -4.441331      3.143671      7.354240
  H      -3.534248      6.068902      6.975699
  H      -4.990818      5.504485      7.868141
  H      -8.847693      6.220499      3.319785
  H      -6.799248      5.905793     -0.767459
  H      -4.430121      5.665565     -1.536580
  H      -2.581535      5.592176      0.130317
  H      -3.057830      5.777955      2.544838
  H      -2.248860     -1.165920      4.881246
  H      -0.544087     -1.384115      4.455424
  H      -2.384270     -2.183447      2.766704
  H      -0.927994     -1.354589      2.147106
  H      -7.153886      2.997805      2.317617
  H      -6.159902      2.932683     -2.124533
  H      -4.277094      2.068716     -3.538060
  H      -2.412025      0.808789     -2.455298
  H      -2.432148      0.383537     -0.034154
  H      -4.609021     -0.464795      6.075368
  H      -3.598696     -1.448473      7.140733
  H      -5.638271     -1.030250      8.313501
  H      -4.392790     -0.018899      9.119587
  H      -7.914520      5.040056      8.923715
  H     -10.365988      5.106648      5.049961
  H     -10.681643      3.518913      3.140325
  H      -9.557970      1.299518      3.164320
  H      -8.159793      0.616411      5.085108
  N      -4.791971      2.284840      5.115708
  H      -5.351434      1.721053      5.757106
  H      -5.113922      2.052723      4.136389
  H      -5.028957      3.264309      5.293941
  N      -1.670477      3.666478      2.894898
  N      -2.067688      3.019030      3.725750
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581210911400
  N      -2.641825      3.530549      6.318207
  Mo     -2.607944      1.761297      5.322965
  N      -2.943668      0.539557      6.849794
  C      -1.873515      0.357349      7.829612
  C      -0.980522      1.587770      7.864243
  N      -0.617986      1.980873      6.477376
  C      -0.199631      3.395978      6.371168
  C      -1.426052      4.313098      6.458149
  C       0.457729      1.116052      5.920482
  C       0.151344      0.987844      4.436817
  N      -1.239170      0.599237      4.360544
  H      -1.353105      5.102133      5.688055
  H      -1.437288      4.835564      7.431335
  H       0.298200      3.509248      5.400414
  H       0.541252      3.631680      7.155610
  H       0.812009      0.249211      3.953299
  H       0.321171      1.949280      3.922991
  H       0.388686      0.125201      6.389326
  H       1.448974      1.543759      6.150742
  H      -2.266788      0.192437      8.849514
  H      -1.283117     -0.551260      7.583863
  H      -1.530751      2.424190      8.312319
  H      -0.070286      1.410611      8.463744
  C      -3.656654      3.909553      7.287839
  C      -4.286863      5.282042      7.051351
  O      -5.093523      5.285450      5.845012
  C      -4.614659      5.962396      4.771902
  O      -3.537889      6.530243      4.731497
  C      -5.616511      5.960679      3.645002
  N      -6.893600      6.040160      4.005781
  C      -7.803798      6.130237      3.004915
  N      -7.575484      6.104378      1.704974
  C      -6.272224      5.980302      1.318915
  C      -5.971261      5.893755     -0.061233
  C      -4.663995      5.757707     -0.475596
  C      -3.612762      5.710005      0.469946
  C      -3.870741      5.802488      1.821551
  C      -5.205942      5.929011      2.280310
  C      -1.471300     -0.826732      4.198927
  C      -1.842007     -1.232003      2.761852
  O      -2.602185     -0.262386      2.013655
  C      -3.622382      0.391002      2.627362
  O      -3.820692      0.261657      3.873390
  C      -4.446669      1.209368      1.766575
  N      -5.459901      1.840084      2.433062
  C      -6.361238      2.527782      1.729391
  N      -6.415876      2.689802      0.412300
  C      -5.366112      2.151332     -0.292043
  C      -5.330674      2.373034     -1.687299
  C      -4.285720      1.893061     -2.458948
  C      -3.241670      1.178407     -1.848004
  C      -3.254223      0.934035     -0.480597
  C      -4.312589      1.397765      0.336227
  C      -4.016944     -0.428647      7.005647
  C      -4.947491     -0.185873      8.194090
  O      -5.720614      1.030768      8.007765
  C      -6.969598      0.884203      7.507317
  O      -7.491192     -0.181914      7.234417
  C      -7.632228      2.223823      7.310655
  N      -7.431141      3.130961      8.259770
  C      -8.087838      4.311604      8.118587
  N      -8.892403      4.670690      7.137010
  C      -9.071142      3.763320      6.133025
  C      -9.887896      4.110285      5.030230
  C     -10.050679      3.224553      3.986323
  C      -9.413124      1.961053      4.007274
  C      -8.630424      1.581880      5.077702
  C      -8.445452      2.472201      6.166760
  H      -3.207395      3.960742      8.303953
  H      -4.442106      3.148871      7.354439
  H      -3.529107      6.072181      6.974413
  H      -4.986478      5.511097      7.867393
  H      -8.844465      6.233338      3.323939
  H      -6.802442      5.915427     -0.765998
  H      -4.435074      5.669149     -1.538547
  H      -2.584293      5.590667      0.125799
  H      -3.056767      5.777521      2.541077
  H      -2.255176     -1.165689      4.885460
  H      -0.551196     -1.385957      4.457322
  H      -2.397178     -2.185267      2.772984
  H      -0.939134     -1.361946      2.149860
  H      -7.154025      3.006595      2.315995
  H      -6.152876      2.941728     -2.124556
  H      -4.269763      2.073948     -3.535384
  H      -2.410273      0.807704     -2.450441
  H      -2.436039      0.380244     -0.029655
  H      -4.610953     -0.464059      6.080320
  H      -3.597885     -1.447381      7.143187
  H      -5.634842     -1.032466      8.320085
  H      -4.389408     -0.019873      9.124459
  H      -7.926221      5.038894      8.920141
  H     -10.358800      5.093816      5.034363
  H     -10.664240      3.500967      3.127395
  H      -9.538971      1.282467      3.162459
  H      -8.149226      0.605457      5.091421
  N      -4.795364      2.286461      5.120782
  H      -5.353926      1.721907      5.762249
  H      -5.119206      2.055946      4.141656
  H      -5.031756      3.265721      5.300948
  N      -1.677374      3.664385      2.892343
  N      -2.073184      3.017853      3.724568
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581210446925
  N      -2.644563      3.528231      6.316197
  Mo     -2.608956      1.757924      5.322904
  N      -2.942935      0.537320      6.850930
  C      -1.872475      0.357049      7.830751
  C      -0.980633      1.588336      7.864024
  N      -0.618863      1.980683      6.476754
  C      -0.202095      3.396111      6.369374
  C      -1.429488      4.311998      6.455600
  C       0.457690      1.116644      5.920323
  C       0.151079      0.986828      4.436847
  N      -1.238996      0.596621      4.361154
  H      -1.357297      5.100399      5.684810
  H      -1.441323      4.835295      7.428339
  H       0.295596      3.509096      5.398488
  H       0.538570      3.633273      7.153605
  H       0.812480      0.248573      3.953757
  H       0.319685      1.948042      3.922200
  H       0.389927      0.126105      6.390017
  H       1.448485      1.545691      6.149958
  H      -2.265465      0.192797      8.850864
  H      -1.281298     -0.551263      7.585788
  H      -1.531475      2.424624      8.311595
  H      -0.070064      1.412534      8.463423
  C      -3.659941      3.907559      7.285113
  C      -4.288757      5.280948      7.049239
  O      -5.094856      5.286794      5.842486
  C      -4.615962      5.965712      4.770563
  O      -3.538890      6.532961      4.730813
  C      -5.617443      5.964897      3.643319
  N      -6.894707      6.041338      4.004040
  C      -7.804966      6.131390      3.003217
  N      -7.576421      6.109063      1.703302
  C      -6.272922      5.988030      1.317165
  C      -5.971836      5.904118     -0.063078
  C      -4.664455      5.769648     -0.477593
  C      -3.613268      5.720803      0.467954
  C      -3.871363      5.810858      1.819700
  C      -5.206663      5.935874      2.278587
  C      -1.469709     -0.829634      4.200172
  C      -1.840453     -1.235694      2.763313
  O      -2.601371     -0.266658      2.015066
  C      -3.622724      0.384890      2.628795
  O      -3.820352      0.255581      3.874919
  C      -4.447942      1.202831      1.768477
  N      -5.462247      1.831472      2.435262
  C      -6.364027      2.519011      1.732009
  N      -6.417485      2.683682      0.415194
  C      -5.366599      2.147578     -0.289233
  C      -5.329275      2.373451     -1.683764
  C      -4.282852      1.896515     -2.455301
  C      -3.239082      1.180934     -1.844957
  C      -3.253138      0.933059     -0.478168
  C      -4.313007      1.393670      0.338518
  C      -4.015885     -0.430957      7.008326
  C      -4.946640     -0.186150      8.196098
  O      -5.718878      1.030699      8.007583
  C      -6.967865      0.884486      7.507003
  O      -7.491445     -0.181685      7.238145
  C      -7.629663      2.224449      7.309743
  N      -7.425305      3.132895      8.256937
  C      -8.079880      4.314584      8.114720
  N      -8.884858      4.673713      7.133459
  C      -9.066801      3.764991      6.131255
  C      -9.883783      4.112034      5.028615
  C     -10.049771      3.224888      3.986426
  C      -9.415236      1.959916      4.008968
  C      -8.632210      1.580780      5.079186
  C      -8.443949      2.472522      6.166502
  H      -3.211305      3.957870      8.301507
  H      -4.446022      3.147430      7.350829
  H      -3.530256      6.070460      6.973689
  H      -4.988624      5.509877      7.865067
  H      -8.845876      6.232458      3.322357
  H      -6.803017      5.926081     -0.767844
  H      -4.435486      5.682799     -1.540674
  H      -2.584746      5.602300      0.123704
  H      -3.057452      5.784476      2.539268
  H      -2.253093     -1.169138      4.887003
  H      -0.548976     -1.387809      4.458533
  H      -2.395184     -2.189173      2.774912
  H      -0.937715     -1.365342      2.151118
  H      -7.156977      2.997284      2.318980
  H      -6.151101      2.943050     -2.120504
  H      -4.265420      2.080598     -3.531202
  H      -2.406480      0.812665     -2.447345
  H      -2.434790      0.379240     -0.027568
  H      -4.609832     -0.467914      6.083029
  H      -3.596679     -1.449388      7.147580
  H      -5.634465     -1.032186      8.322982
  H      -4.388803     -0.019134      9.126401
  H      -7.915395      5.043113      8.914588
  H     -10.352293      5.096730      5.031464
  H     -10.663597      3.501260      3.127656
  H      -9.543740      1.280143      3.165639
  H      -8.153460      0.603224      5.094132
  N      -4.797175      2.279599      5.120851
  H      -5.354747      1.713775      5.762075
  H      -5.120623      2.048961      4.141658
  H      -5.035234      3.258324      5.301573
  N      -1.682307      3.659736      2.889568
  N      -2.076568      3.013498      3.722762
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581211984535
  N      -2.642145      3.529861      6.317817
  Mo     -2.607500      1.760266      5.323109
  N      -2.943076      0.538782      6.850141
  C      -1.873118      0.357162      7.830279
  C      -0.980548      1.587890      7.864809
  N      -0.617797      1.980805      6.477949
  C      -0.199867      3.396003      6.371611
  C      -1.426616      4.312773      6.457816
  C       0.458341      1.116253      5.921480
  C       0.152338      0.987673      4.437765
  N      -1.238005      0.598585      4.361163
  H      -1.353649      5.101478      5.687399
  H      -1.438312      4.835691      7.430758
  H       0.298375      3.509228      5.401046
  H       0.540601      3.632100      7.156338
  H       0.813406      0.249236      3.954497
  H       0.321926      1.949117      3.923870
  H       0.389566      0.125470      6.390509
  H       1.449373      1.544360      6.151866
  H      -2.266595      0.192354      8.850115
  H      -1.282350     -0.551299      7.584873
  H      -1.531166      2.424238      8.312552
  H      -0.070400      1.411182      8.464582
  C      -3.657219      3.908986      7.287125
  C      -4.286874      5.281841      7.050868
  O      -5.093334      5.286205      5.844376
  C      -4.614653      5.964131      4.771783
  O      -3.537907      6.531993      4.731623
  C      -5.616241      5.962215      3.644624
  N      -6.893469      6.039800      4.005252
  C      -7.803656      6.129199      3.004306
  N      -7.575116      6.104711      1.704404
  C      -6.271650      5.982626      1.318449
  C      -5.970453      5.897153     -0.061701
  C      -4.663022      5.762482     -0.475982
  C      -3.611865      5.715082      0.469673
  C      -3.870065      5.806612      1.821294
  C      -5.205438      5.931737      2.279959
  C      -1.469698     -0.827393      4.199159
  C      -1.840114     -1.232363      2.761921
  O      -2.600986     -0.262994      2.014066
  C      -3.621783      0.389224      2.628003
  O      -3.819274      0.260044      3.874179
  C      -4.447348      1.206730      1.767627
  N      -5.461101      1.836073      2.434627
  C      -6.363520      2.522864      1.731473
  N      -6.418561      2.685574      0.414486
  C      -5.368434      2.148516     -0.290368
  C      -5.333276      2.371502     -1.685417
  C      -4.288003      1.893062     -2.457576
  C      -3.243323      1.178707     -1.847366
  C      -3.255410      0.933381     -0.480113
  C      -4.314019      1.395643      0.337255
  C      -4.016268     -0.429495      7.006091
  C      -4.947619     -0.185847      8.193688
  O      -5.720372      1.030785      8.005770
  C      -6.969110      0.884177      7.504714
  O      -7.491792     -0.182096      7.234551
  C      -7.631931      2.223822      7.308727
  N      -7.429329      3.131143      8.257366
  C      -8.085356      4.312189      8.116469
  N      -8.890383      4.671611      7.135379
  C      -9.070547      3.764118      6.131756
  C      -9.887564      4.111579      5.029290
  C     -10.051740      3.225744      3.985696
  C      -9.415377      1.961652      4.006653
  C      -8.632382      1.582040      5.076710
  C      -8.445926      2.472464      6.165425
  H      -3.208256      3.959779      8.303377
  H      -4.442929      3.148550      7.353316
  H      -3.528825      6.071730      6.974453
  H      -4.986577      5.510866      7.866821
  H      -8.844509      6.231033      3.323277
  H      -6.801581      5.918331     -0.766549
  H      -4.433929      5.674581     -1.538950
  H      -2.583266      5.596657      0.125593
  H      -3.056169      5.781653      2.540918
  H      -2.253551     -1.166790      4.885507
  H      -0.549460     -1.386418      4.457494
  H      -2.394658     -2.185973      2.772685
  H      -0.937174     -1.361485      2.149887
  H      -7.156365      3.001073      2.318565
  H      -6.155926      2.939987     -2.122086
  H      -4.272256      2.074920     -3.533864
  H      -2.411694      0.809157     -2.450250
  H      -2.436583      0.380111     -0.029721
  H      -4.609736     -0.465600      6.080447
  H      -3.597193     -1.448084      7.144625
  H      -5.635183     -1.032242      8.319739
  H      -4.390204     -0.019275      9.124342
  H      -7.922426      5.039655      8.917612
  H     -10.357540      5.095558      5.033416
  H     -10.665509      3.502515      3.127025
  H      -9.542400      1.282971      3.162161
  H      -8.152150      0.605173      5.090439
  N      -4.795115      2.284412      5.120520
  H      -5.353456      1.719567      5.761937
  H      -5.118633      2.053658      4.141335
  H      -5.032059      3.263524      5.300667
  N      -1.677597      3.663038      2.891898
  N      -2.073107      3.016557      3.724312
101
Coordinates from ORCA-job /scratch/magstr/orcajob__6039404-FZQ1/orca E -6762.581212220852
  N      -2.643091      3.529531      6.318014
  Mo     -2.607632      1.760202      5.322802
  N      -2.943211      0.538235      6.849441
  C      -1.873416      0.356588      7.829751
  C      -0.981230      1.587575      7.864876
  N      -0.618270      1.981045      6.478235
  C      -0.200770      3.396407      6.372427
  C      -1.427825      4.312763      6.458604
  C       0.458304      1.117016      5.921804
  C       0.152712      0.988719      4.437983
  N      -1.237479      0.599185      4.360945
  H      -1.354889      5.101746      5.688463
  H      -1.439940      4.835349      7.431717
  H       0.297690      3.510083      5.402033
  H       0.539425      3.632501      7.157407
  H       0.814150      0.250636      3.954676
  H       0.322116      1.950360      3.924389
  H       0.389766      0.126085      6.390561
  H       1.449137      1.545412      6.152548
  H      -2.267088      0.191366      8.849446
  H      -1.282343     -0.551636      7.584196
  H      -1.532215      2.423613      8.312743
  H      -0.071174      1.410970      8.464819
  C      -3.658555      3.908068      7.287154
  C      -4.288379      5.280931      7.051358
  O      -5.094638      5.285706      5.844739
  C      -4.615687      5.963894      4.772428
  O      -3.538685      6.531297      4.732475
  C      -5.616994      5.962206      3.645016
  N      -6.894270      6.040642      4.005294
  C      -7.804137      6.130377      3.004086
  N      -7.575275      6.105233      1.704243
  C      -6.271775      5.982264      1.318663
  C      -5.970258      5.896147     -0.061379
  C      -4.662775      5.760779     -0.475267
  C      -3.611885      5.713331      0.470679
  C      -3.870400      5.805429      1.822203
  C      -5.205840      5.931214      2.280472
  C      -1.468672     -0.826820      4.198499
  C      -1.838585     -1.231503      2.761069
  O      -2.599687     -0.262208      2.013333
  C      -3.620879      0.389490      2.627163
  O      -3.818429      0.260291      3.873341
  C      -4.446637      1.206723      1.766747
  N      -5.460126      1.836434      2.433817
  C      -6.362541      2.523251      1.730690
  N      -6.417832      2.685638      0.413666
  C      -5.367956      2.148195     -0.291285
  C      -5.333075      2.370778     -1.686415
  C      -4.288064      1.891932     -2.458675
  C      -3.243386      1.177552     -1.848493
  C      -3.255228      0.932585     -0.481177
  C      -4.313559      1.395278      0.336300
  C      -4.016517     -0.429924      7.005263
  C      -4.947592     -0.186308      8.193080
  O      -5.719850      1.030717      8.005648
  C      -6.969007      0.884805      7.505455
  O      -7.492444     -0.181159      7.235544
  C      -7.630860      2.224871      7.309110
  N      -7.427066      3.132519      8.257159
  C      -8.082297      4.313975      8.116003
  N      -8.887638      4.673464      7.135198
  C      -9.069091      3.765552      6.132196
  C      -9.886658      4.112930      5.030117
  C     -10.052189      3.226599      3.987157
  C      -9.416699      1.962063      4.008397
  C      -8.633213      1.582535      5.078121
  C      -8.445367      2.473477      6.166177
  H      -3.209925      3.958476      8.303576
  H      -4.444186      3.147473      7.352757
  H      -3.530439      6.070979      6.975425
  H      -4.988266      5.509515      7.867287
  H      -8.844998      6.232897      3.322754
  H      -6.801190      5.917457     -0.766451
  H      -4.433445      5.672432     -1.538144
  H      -2.583243      5.594433      0.126911
  H      -3.056710      5.780478      2.542061
  H      -2.252594     -1.166653      4.884553
  H      -0.548326     -1.385640      4.456908
  H      -2.392740     -2.185363      2.771382
  H      -0.935438     -1.360047      2.149195
  H      -7.155256      3.001609      2.317804
  H      -6.155732      2.939265     -2.123066
  H      -4.272510      2.073494     -3.535014
  H      -2.411971      0.807681     -2.451452
  H      -2.436423      0.379244     -0.030827
  H      -4.610136     -0.465680      6.079696
  H      -3.597610     -1.448628      7.143507
  H      -5.635456     -1.032487      8.319009
  H      -4.389941     -0.020207      9.123687
  H      -7.918421      5.041738      8.916670
  H     -10.355984      5.097220      5.034021
  H     -10.666356      3.503304      3.128753
  H      -9.544770      1.282972      3.164364
  H      -8.153661      0.605325      5.092082
  N      -4.795393      2.283831      5.119921
  H      -5.353580      1.719017      5.761500
  H      -5.118869      2.052669      4.140823
  H      -5.032626      3.262924      5.299795
  N      -1.677454      3.663846      2.892377
  N      -2.073120      3.017049      3.724468
