78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.299427248901
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  N      -0.875663     -3.313009      4.950573
  H      -0.789812     -2.349798      5.275262
  H      -0.024762     -3.791051      4.653903
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.323397858076
  N      -3.625284     -3.670784      3.267185
  C      -3.332353     -4.350256      1.999943
  C      -2.677253     -5.697364      2.303971
  N      -3.454070     -6.409590      3.361170
  C      -4.700205     -6.998175      2.773989
  C      -5.878018     -6.608269      3.672038
  N      -5.691990     -5.226638      4.103011
  Mo     -3.859253     -4.845683      4.865524
  N      -2.446095     -5.991945      5.772066
  C      -1.660187     -6.914037      4.958033
  C      -2.633429     -7.503768      3.950462
  H      -1.252530     -7.723669      5.577405
  H      -0.818051     -6.402853      4.464124
  H      -3.311145     -8.176570      4.491487
  H      -2.115863     -8.069440      3.162123
  H      -6.837295     -6.759652      3.162583
  H      -5.878662     -7.237325      4.578162
  H      -4.849004     -6.602422      1.763446
  H      -4.612925     -8.088353      2.690749
  H      -2.644255     -3.744740      1.393168
  H      -4.261379     -4.487715      1.421885
  H      -1.661468     -5.521933      2.674876
  H      -2.614419     -6.312387      1.394248
  C      -4.061311     -2.378006      3.207903
  C      -4.417038     -1.762179      1.985025
  C      -4.856572     -0.455365      1.909274
  Cl     -5.319104      0.130907      0.357650
  C      -4.890912      0.384908      3.067460
  C      -5.377835      1.780157      3.039044
  O      -6.175742      2.223577      2.222522
  C      -4.851432      2.772215      4.082467
  O      -3.911478      2.595446      4.824067
  C      -4.508266     -0.195152      4.269578
  C      -4.155168     -1.552744      4.396006
  C      -3.995102     -2.049119      5.716448
  O      -3.961273     -3.290057      6.002143
  C      -6.614787     -4.248746      3.834555
  C      -6.812891     -3.253204      4.822514
  C      -7.631150     -2.156528      4.637173
  Cl     -7.704377     -1.009149      5.923903
  C      -8.352682     -1.983869      3.422181
  C      -9.175881     -0.800000      3.116598
  O      -9.575377      0.020465      3.936103
  C      -9.512561     -0.496665      1.654405
  O      -8.827999     -0.798606      0.703004
  C      -8.253993     -3.032244      2.497780
  C      -7.417712     -4.135791      2.654742
  C      -7.356321     -5.040499      1.487228
  O      -8.263763     -5.201964      0.693222
  C      -2.067666     -5.807711      7.066688
  C      -0.741489     -6.019614      7.497964
  C      -0.354187     -5.779001      8.805942
  Cl      1.316928     -5.978355      9.168875
  C      -1.288769     -5.337374      9.793022
  C      -0.903496     -5.034707     11.189080
  O       0.069090     -5.499524     11.768920
  C      -1.745824     -4.019422     11.969314
  O      -2.541399     -3.245731     11.486082
  C      -2.620304     -5.220715      9.390088
  C      -3.029121     -5.443868      8.071575
  C      -4.416473     -5.518495      7.743346
  O      -4.848822     -5.599310      6.566686
  H      -4.388576     -2.318266      1.053928
  H      -5.413583      3.733486      4.044060
  H      -4.545035      0.394171      5.180356
  H      -3.966724     -1.336456      6.549208
  H      -6.355535     -3.394491      5.796731
  H     -10.416909      0.147355      1.561086
  H      -8.831276     -2.991179      1.578623
  H      -6.379498     -5.546081      1.318337
  H       0.024508     -6.326225      6.791504
  H      -1.489324     -4.019894     13.053106
  H      -3.381090     -4.964718     10.121852
  H      -5.139466     -5.571652      8.572719
  N      -1.925422     -3.887387      4.854184
  N      -0.808814     -3.339201      4.850906
  H      -0.691496     -2.359319      5.155993
  H       0.044595     -3.836832      4.542378
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.334398041687
  N      -3.627796     -3.645645      3.229970
  C      -3.333111     -4.354662      1.976785
  C      -2.659264     -5.691437      2.291225
  N      -3.419266     -6.419605      3.358100
  C      -4.675477     -7.016128      2.780876
  C      -5.856885     -6.627794      3.674913
  N      -5.693076     -5.234047      4.103147
  Mo     -3.843176     -4.831617      4.859139
  N      -2.434494     -6.004368      5.799653
  C      -1.635778     -6.910441      4.976697
  C      -2.588397     -7.504499      3.959057
  H      -1.225252     -7.720852      5.596002
  H      -0.791409     -6.384695      4.496331
  H      -3.267921     -8.182945      4.492156
  H      -2.064441     -8.067741      3.170670
  H      -6.815585     -6.795457      3.165440
  H      -5.854283     -7.257124      4.581495
  H      -4.824234     -6.624006      1.767585
  H      -4.576575     -8.107452      2.702633
  H      -2.652691     -3.751211      1.355459
  H      -4.262437     -4.511496      1.400581
  H      -1.644436     -5.504907      2.661470
  H      -2.593984     -6.314139      1.384624
  C      -4.068075     -2.350169      3.168355
  C      -4.412680     -1.745774      1.936756
  C      -4.856931     -0.435636      1.851624
  Cl     -5.303273      0.133867      0.287613
  C      -4.908532      0.408714      3.003413
  C      -5.405721      1.802867      2.975864
  O      -6.198756      2.247739      2.153397
  C      -4.892919      2.817113      4.017997
  O      -3.947393      2.659042      4.763504
  C      -4.534772     -0.167392      4.215005
  C      -4.175394     -1.522710      4.354361
  C      -4.029272     -2.004437      5.686372
  O      -3.984935     -3.247401      5.995557
  C      -6.635448     -4.257490      3.845323
  C      -6.823281     -3.272217      4.845001
  C      -7.644073     -2.170977      4.671292
  Cl     -7.698733     -1.034294      5.972283
  C      -8.369515     -1.985284      3.461907
  C      -9.193931     -0.794778      3.163501
  O      -9.595615      0.019944      3.988832
  C      -9.521871     -0.448217      1.699627
  O      -8.820531     -0.723185      0.746795
  C      -8.275144     -3.024177      2.523391
  C      -7.440397     -4.135512      2.666626
  C      -7.372237     -5.030441      1.490647
  O      -8.277451     -5.177665      0.683839
  C      -2.070305     -5.832206      7.105560
  C      -0.747216     -6.063561      7.541212
  C      -0.366629     -5.831825      8.857006
  Cl      1.302500     -6.053879      9.222737
  C      -1.298787     -5.384819      9.843113
  C      -0.926309     -5.104459     11.250296
  O       0.033539     -5.589728     11.837258
  C      -1.748795     -4.074958     12.050667
  O      -2.521285     -3.267788     11.575097
  C      -2.626150     -5.242451      9.430866
  C      -3.031833     -5.453232      8.106365
  C      -4.413235     -5.502377      7.772133
  O      -4.842184     -5.572579      6.582119
  H      -4.371526     -2.314563      1.009332
  H      -5.467855      3.774015      3.965032
  H      -4.585286      0.429647      5.124951
  H      -4.016596     -1.284765      6.514682
  H      -6.344068     -3.418078      5.811175
  H     -10.421695      0.208834      1.618024
  H      -8.852276     -2.968041      1.601050
  H      -6.394264     -5.540473      1.322867
  H       0.019803     -6.376716      6.833719
  H      -1.489920     -4.098536     13.137042
  H      -3.390197     -4.978366     10.161906
  H      -5.148692     -5.551232      8.591891
  N      -1.880432     -3.875901      4.785817
  N      -0.767385     -3.339288      4.746094
  H      -0.628951     -2.346848      5.022066
  H       0.091843     -3.841385      4.434227
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.339955352739
  N      -3.642438     -3.616522      3.208064
  C      -3.358385     -4.346378      1.967328
  C      -2.667418     -5.670369      2.285448
  N      -3.406120     -6.409522      3.360195
  C      -4.669938     -7.006083      2.794776
  C      -5.845626     -6.625863      3.692517
  N      -5.698499     -5.231365      4.123870
  Mo     -3.835039     -4.807433      4.865615
  N      -2.434133     -6.006496      5.826825
  C      -1.624182     -6.886275      4.986497
  C      -2.563562     -7.484292      3.961129
  H      -1.200868     -7.698547      5.595372
  H      -0.786895     -6.339583      4.516595
  H      -3.240326     -8.172822      4.484941
  H      -2.034976     -8.038683      3.169413
  H      -6.804472     -6.802785      3.185395
  H      -5.838896     -7.258805      4.596535
  H      -4.822658     -6.610328      1.783073
  H      -4.563879     -8.096435      2.713626
  H      -2.688844     -3.747911      1.328381
  H      -4.291324     -4.516977      1.400408
  H      -1.652256     -5.475749      2.650642
  H      -2.604707     -6.297078      1.381131
  C      -4.073504     -2.320740      3.141515
  C      -4.408924     -1.725818      1.903153
  C      -4.843668     -0.411583      1.808846
  Cl     -5.273340      0.152287      0.237408
  C      -4.895784      0.436992      2.953313
  C      -5.388526      1.830815      2.925591
  O      -6.182331      2.280189      2.106425
  C      -4.871315      2.850794      3.964850
  O      -3.919408      2.696614      4.702616
  C      -4.527291     -0.133009      4.170588
  C      -4.174770     -1.488423      4.321858
  C      -4.036066     -1.954870      5.659430
  O      -3.993665     -3.192874      5.993454
  C      -6.659400     -4.267913      3.875689
  C      -6.872303     -3.300392      4.885826
  C      -7.706413     -2.208563      4.708366
  Cl     -7.794667     -1.083926      6.020161
  C      -8.409105     -2.018397      3.488955
  C      -9.238819     -0.834672      3.181083
  O      -9.676188     -0.034625      4.002075
  C      -9.522944     -0.461832      1.711337
  O      -8.781908     -0.709401      0.781572
  C      -8.285781     -3.041922      2.537747
  C      -7.444628     -4.148222      2.685931
  C      -7.331925     -5.033648      1.508081
  O      -8.210335     -5.180383      0.671218
  C      -2.076133     -5.850201      7.135408
  C      -0.755732     -6.103588      7.570809
  C      -0.376022     -5.884207      8.889444
  Cl      1.291451     -6.125240      9.254881
  C      -1.301772     -5.432972      9.876711
  C      -0.937662     -5.179599     11.289841
  O       0.004067     -5.693039     11.881630
  C      -1.745357     -4.144497     12.104151
  O      -2.494255     -3.311973     11.635575
  C      -2.623623     -5.258790      9.462444
  C      -3.031790     -5.453889      8.134950
  C      -4.410106     -5.470233      7.801581
  O      -4.841547     -5.526670      6.609330
  H      -4.367267     -2.306067      0.983183
  H      -5.448642      3.805585      3.909301
  H      -4.577583      0.473479      5.074779
  H      -4.029206     -1.227120      6.480230
  H      -6.395065     -3.446961      5.851650
  H     -10.424676      0.189252      1.613593
  H      -8.840748     -2.975314      1.602023
  H      -6.350799     -5.549305      1.376069
  H       0.007697     -6.420573      6.862093
  H      -1.493352     -4.194423     13.190792
  H      -3.383502     -4.983488     10.194262
  H      -5.153031     -5.508667      8.614227
  N      -1.854650     -3.864955      4.728120
  N      -0.746135     -3.333017      4.643658
  H      -0.589805     -2.331810      4.883418
  H       0.112663     -3.838193      4.328180
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.343592888549
  N      -3.651079     -3.608189      3.178914
  C      -3.364950     -4.352103      1.950517
  C      -2.651945     -5.658493      2.276374
  N      -3.374665     -6.406267      3.354371
  C      -4.638027     -7.010354      2.795190
  C      -5.816463     -6.639506      3.689486
  N      -5.686111     -5.246502      4.124188
  Mo     -3.823064     -4.797491      4.862019
  N      -2.433824     -6.009876      5.849128
  C      -1.601658     -6.857385      4.997822
  C      -2.519293     -7.465773      3.959609
  H      -1.161551     -7.668727      5.596048
  H      -0.775518     -6.283814      4.541813
  H      -3.190385     -8.169385      4.470583
  H      -1.975427     -8.007699      3.169710
  H      -6.772412     -6.827484      3.180393
  H      -5.809457     -7.274470      4.592429
  H      -4.789311     -6.615489      1.783497
  H      -4.522111     -8.099644      2.713708
  H      -2.706966     -3.755269      1.297434
  H      -4.297187     -4.541285      1.388108
  H      -1.639794     -5.449390      2.641404
  H      -2.581722     -6.288927      1.374999
  C      -4.084140     -2.317528      3.099317
  C      -4.409425     -1.736032      1.850885
  C      -4.845785     -0.424202      1.741198
  Cl     -5.247046      0.131550      0.158977
  C      -4.917061      0.431115      2.877600
  C      -5.419601      1.819452      2.838446
  O      -6.210625      2.259717      2.011999
  C      -4.910055      2.852932      3.869865
  O      -3.954099      2.715139      4.603640
  C      -4.558615     -0.125766      4.103723
  C      -4.198122     -1.477380      4.270619
  C      -4.065775     -1.925264      5.612507
  O      -4.012986     -3.153849      5.971666
  C      -6.656336     -4.286311      3.902394
  C      -6.846490     -3.332646      4.929268
  C      -7.671646     -2.231215      4.773967
  Cl     -7.730272     -1.117894      6.097967
  C      -8.386034     -2.019748      3.566702
  C      -9.210086     -0.827688      3.282231
  O      -9.645929     -0.041511      4.117035
  C      -9.487828     -0.420952      1.819515
  O      -8.741220     -0.647834      0.890391
  C      -8.279602     -3.025808      2.596076
  C      -7.448132     -4.142020      2.719144
  C      -7.343647     -5.004042      1.525991
  O      -8.212738     -5.105520      0.673599
  C      -2.088756     -5.865097      7.159504
  C      -0.773458     -6.132151      7.606963
  C      -0.405667     -5.921735      8.929258
  Cl      1.257566     -6.171519      9.310332
  C      -1.336039     -5.469878      9.910192
  C      -0.990335     -5.242229     11.330979
  O      -0.067816     -5.780009     11.930650
  C      -1.788936     -4.200271     12.147635
  O      -2.508623     -3.343935     11.679403
  C      -2.649570     -5.272898      9.483567
  C      -3.047634     -5.455931      8.150518
  C      -4.421876     -5.446565      7.807681
  O      -4.848203     -5.493612      6.614672
  H      -4.355499     -2.326826      0.939266
  H      -5.497803      3.800246      3.805424
  H      -4.621727      0.490308      5.000106
  H      -4.075523     -1.186466      6.423659
  H      -6.344282     -3.488949      5.880666
  H     -10.385060      0.237193      1.735062
  H      -8.836978     -2.933905      1.664301
  H      -6.368340     -5.524139      1.383395
  H      -0.005334     -6.448655      6.904526
  H      -1.551623     -4.271786     13.235894
  H      -3.412261     -4.990377     10.208903
  H      -5.175652     -5.474365      8.610575
  N      -1.841881     -3.860483      4.684896
  N      -0.743782     -3.315424      4.561697
  H      -0.589548     -2.305296      4.764797
  H       0.119823     -3.814717      4.250210
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.346724132553
  N      -3.662760     -3.597200      3.160630
  C      -3.380246     -4.349355      1.939842
  C      -2.649558     -5.640786      2.268556
  N      -3.357823     -6.392195      3.350660
  C      -4.622100     -6.999235      2.800024
  C      -5.796656     -6.639895      3.699305
  N      -5.676152     -5.252305      4.141057
  Mo     -3.812649     -4.782279      4.867674
  N      -2.439070     -6.011720      5.869685
  C      -1.591227     -6.829176      5.004583
  C      -2.492606     -7.441628      3.954822
  H      -1.134146     -7.642343      5.587195
  H      -0.777923     -6.230322      4.560495
  H      -3.157296     -8.159921      4.453524
  H      -1.935405     -7.970574      3.165569
  H      -6.752060     -6.833411      3.190854
  H      -5.787231     -7.280614      4.598711
  H      -4.778510     -6.601316      1.790647
  H      -4.500594     -8.087404      2.713231
  H      -2.734029     -3.755192      1.272304
  H      -4.314069     -4.551608      1.384730
  H      -1.638549     -5.420906      2.629690
  H      -2.575886     -6.273672      1.369063
  C      -4.088360     -2.308815      3.068002
  C      -4.405388     -1.736409      1.811059
  C      -4.833629     -0.424978      1.688109
  Cl     -5.212178      0.128527      0.099423
  C      -4.913255      0.438352      2.817273
  C      -5.418026      1.824005      2.765029
  O      -6.207035      2.256044      1.932802
  C      -4.909458      2.866372      3.787742
  O      -3.948816      2.739537      4.515150
  C      -4.563756     -0.107144      4.049749
  C      -4.204061     -1.457994      4.229721
  C      -4.077441     -1.890728      5.573775
  O      -4.020127     -3.109235      5.954942
  C      -6.655854     -4.299698      3.937902
  C      -6.862876     -3.364378      4.979009
  C      -7.693625     -2.267395      4.829844
  Cl     -7.778182     -1.169938      6.166219
  C      -8.393250     -2.041069      3.617866
  C      -9.220790     -0.851019      3.343416
  O      -9.682486     -0.088372      4.186142
  C      -9.460458     -0.408270      1.884758
  O      -8.685450     -0.602714      0.973299
  C      -8.269712     -3.028557      2.631456
  C      -7.436544     -4.143514      2.748757
  C      -7.307188     -4.986895      1.546554
  O      -8.160494     -5.084846      0.678959
  C      -2.098675     -5.880023      7.179136
  C      -0.788713     -6.166768      7.635256
  C      -0.427107     -5.967618      8.959105
  Cl      1.230521     -6.234610      9.353497
  C      -1.356873     -5.510663      9.937141
  C      -1.020539     -5.311397     11.363216
  O      -0.116528     -5.879044     11.962698
  C      -1.802433     -4.261861     12.186131
  O      -2.494596     -3.381892     11.723656
  C      -2.662189     -5.285723      9.503231
  C      -3.054702     -5.454363      8.166066
  C      -4.426745     -5.411345      7.819087
  O      -4.854494     -5.447487      6.629187
  H      -4.348876     -2.336420      0.906754
  H      -5.502594      3.809401      3.716773
  H      -4.632463      0.517678      4.938902
  H      -4.098367     -1.140809      6.375050
  H      -6.362946     -3.527387      5.929195
  H     -10.361626      0.242838      1.793255
  H      -8.812682     -2.921227      1.693648
  H      -6.342985     -5.534011      1.435465
  H      -0.019048     -6.486132      6.937236
  H      -1.578563     -4.358174     13.274930
  H      -3.423784     -4.992265     10.224336
  H      -5.185427     -5.422241      8.617997
  N      -1.840596     -3.858637      4.653320
  N      -0.759910     -3.288388      4.482793
  H      -0.621681     -2.269841      4.648014
  H       0.108571     -3.775700      4.172318
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.350032194302
  N      -3.671439     -3.592943      3.143478
  C      -3.389892     -4.350275      1.927946
  C      -2.642721     -5.628019      2.260059
  N      -3.339418     -6.379393      3.346612
  C      -4.603534     -6.990705      2.804434
  C      -5.774509     -6.642555      3.710076
  N      -5.660551     -5.260812      4.158988
  Mo     -3.799319     -4.770565      4.874083
  N      -2.445365     -6.016211      5.887842
  C      -1.583243     -6.808103      5.013059
  C      -2.467457     -7.421383      3.950764
  H      -1.112020     -7.623702      5.580474
  H      -0.781740     -6.185815      4.581870
  H      -3.126678     -8.153294      4.436739
  H      -1.895236     -7.938270      3.164339
  H      -6.729802     -6.840517      3.202808
  H      -5.761839     -7.289508      4.605640
  H      -4.766671     -6.591151      1.797030
  H      -4.477238     -8.077928      2.712850
  H      -2.755081     -3.758136      1.247574
  H      -4.324752     -4.564776      1.379395
  H      -1.632617     -5.397518      2.616583
  H      -2.564863     -6.264073      1.363043
  C      -4.090628     -2.307039      3.035331
  C      -4.401100     -1.743748      1.769543
  C      -4.823972     -0.434552      1.632303
  Cl     -5.182222      0.114573      0.037478
  C      -4.913607      0.439191      2.754266
  C      -5.422389      1.822272      2.686115
  O      -6.209495      2.243436      1.847079
  C      -4.918224      2.872810      3.701316
  O      -3.955723      2.755491      4.426413
  C      -4.572550     -0.093121      3.992715
  C      -4.211327     -1.442924      4.186327
  C      -4.090629     -1.860693      5.532670
  O      -4.024979     -3.068525      5.934677
  C      -6.648531     -4.314156      3.977375
  C      -6.871458     -3.396242      5.032158
  C      -7.705756     -2.302201      4.891548
  Cl     -7.811355     -1.221496      6.240465
  C      -8.393306     -2.058167      3.676105
  C      -9.222141     -0.868131      3.412792
  O      -9.709819     -0.129369      4.262442
  C      -9.426765     -0.394248      1.959675
  O      -8.625898     -0.559787      1.066060
  C      -8.254654     -3.026978      2.674530
  C      -7.420520     -4.141783      2.783743
  C      -7.272834     -4.963947      1.570280
  O      -8.094061     -5.016937      0.668983
  C      -2.107741     -5.896196      7.196059
  C      -0.804962     -6.205404      7.662708
  C      -0.449391     -6.017180      8.987818
  Cl      1.200975     -6.306103      9.396364
  C      -1.378458     -5.550468      9.962637
  C      -1.051499     -5.376485     11.393825
  O      -0.169288     -5.975829     11.994136
  C      -1.818160     -4.319253     12.219710
  O      -2.481263     -3.416857     11.760193
  C      -2.674050     -5.295827      9.520176
  C      -3.059574     -5.451183      8.178910
  C      -4.428951     -5.371559      7.827858
  O      -4.859637     -5.399584      6.641797
  H      -4.341833     -2.352254      0.871856
  H      -5.517953      3.811201      3.625379
  H      -4.647815      0.540153      4.874935
  H      -4.125293     -1.098496      6.322770
  H      -6.374288     -3.566508      5.981402
  H     -10.329981      0.252833      1.860344
  H      -8.784891     -2.903389      1.731772
  H      -6.303299     -5.501310      1.462125
  H      -0.033757     -6.531479      6.970334
  H      -1.608686     -4.435644     13.309347
  H      -3.434666     -4.988278     10.235910
  H      -5.189175     -5.361344      8.625931
  N      -1.850372     -3.862993      4.632735
  N      -0.801395     -3.246801      4.407553
  H      -0.703167     -2.219968      4.537189
  H       0.077464     -3.708170      4.097352
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.354436911864
  N      -3.677591     -3.591127      3.130051
  C      -3.393691     -4.348885      1.916077
  C      -2.629678     -5.614950      2.251012
  N      -3.316694     -6.365719      3.341163
  C      -4.578904     -6.983419      2.806054
  C      -5.747955     -6.648177      3.719772
  N      -5.637960     -5.272522      4.175991
  Mo     -3.783496     -4.761669      4.881502
  N      -2.452649     -6.023529      5.900584
  C      -1.576992     -6.794934      5.021215
  C      -2.441423     -7.403748      3.945205
  H      -1.095819     -7.614478      5.573846
  H      -0.785160     -6.150837      4.605318
  H      -3.096729     -8.148188      4.417331
  H      -1.852508     -7.909296      3.163736
  H      -6.703177     -6.849983      3.213476
  H      -5.730740     -7.302380      4.610843
  H      -4.750183     -6.582686      1.800897
  H      -4.447513     -8.069692      2.708928
  H      -2.769963     -3.756842      1.225519
  H      -4.328703     -4.574407      1.372822
  H      -1.620304     -5.373619      2.602299
  H      -2.546182     -6.253374      1.356089
  C      -4.091725     -2.308231      3.006701
  C      -4.397050     -1.749696      1.733176
  C      -4.815939     -0.444055      1.584386
  Cl     -5.156465      0.103387     -0.014539
  C      -4.916034      0.440341      2.701762
  C      -5.428765      1.822144      2.617782
  O      -6.212325      2.232795      1.770926
  C      -4.928340      2.877750      3.626986
  O      -3.964436      2.766024      4.350705
  C      -4.583626     -0.080710      3.944093
  C      -4.219734     -1.430299      4.148334
  C      -4.104945     -1.836488      5.496526
  O      -4.028335     -3.033735      5.916044
  C      -6.631058     -4.328758      4.015142
  C      -6.860313     -3.417755      5.076832
  C      -7.692794     -2.323268      4.943358
  Cl     -7.803796     -1.249688      6.297867
  C      -8.377716     -2.065853      3.727567
  C      -9.204438     -0.873693      3.472711
  O      -9.706506     -0.148091      4.325950
  C      -9.383224     -0.384275      2.023304
  O      -8.566571     -0.537729      1.142215
  C      -8.235025     -3.024842      2.718440
  C      -7.402894     -4.141977      2.820971
  C      -7.254199     -4.950117      1.598890
  O      -8.066739     -4.986148      0.688688
  C      -2.115991     -5.915561      7.207692
  C      -0.822516     -6.249305      7.687335
  C      -0.473113     -6.071693      9.013483
  Cl      1.167803     -6.387478      9.437406
  C      -1.401679     -5.590670      9.984998
  C      -1.083857     -5.438680     11.421565
  O      -0.223982     -6.068587     12.022192
  C      -1.833084     -4.369848     12.245516
  O      -2.467221     -3.447819     11.784884
  C      -2.685732     -5.305247      9.532266
  C      -3.062197     -5.448930      8.186720
  C      -4.428170     -5.330914      7.832007
  O      -4.863615     -5.353995      6.650598
  H      -4.335373     -2.363011      0.839216
  H      -5.530578      3.814505      3.546520
  H      -4.665342      0.558139      4.821639
  H      -4.155343     -1.061959      6.275216
  H      -6.361376     -3.589463      6.024378
  H     -10.286565      0.261856      1.914362
  H      -8.759734     -2.890813      1.773867
  H      -6.294882     -5.505875      1.498716
  H      -0.049377     -6.585696      7.002182
  H      -1.641237     -4.501511     13.336974
  H      -3.445961     -4.981183     10.241077
  H      -5.185515     -5.297428      8.633286
  N      -1.878621     -3.878567      4.627811
  N      -0.889609     -3.183492      4.333657
  H      -0.868073     -2.151730      4.437232
  H       0.006914     -3.593917      4.019859
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.359545194958
  N      -3.678632     -3.593529      3.128609
  C      -3.393498     -4.346542      1.910069
  C      -2.615905     -5.607619      2.247161
  N      -3.297976     -6.356163      3.339645
  C      -4.556334     -6.980761      2.807982
  C      -5.724962     -6.656494      3.731845
  N      -5.612308     -5.285336      4.192190
  Mo     -3.769310     -4.758235      4.892221
  N      -2.460524     -6.031982      5.902845
  C      -1.576649     -6.796480      5.026934
  C      -2.424247     -7.395926      3.943163
  H      -1.092847     -7.620845      5.569145
  H      -0.789316     -6.138278      4.623307
  H      -3.078579     -8.146993      4.406295
  H      -1.822225     -7.896075      3.168117
  H      -6.680761     -6.859988      3.226986
  H      -5.702263     -7.316799      4.619256
  H      -4.736192     -6.579622      1.804957
  H      -4.421970     -8.066514      2.705872
  H      -2.778221     -3.753619      1.213298
  H      -4.329281     -4.577583      1.371676
  H      -1.606297     -5.357978      2.592548
  H      -2.527487     -6.247317      1.353616
  C      -4.087968     -2.312944      2.992890
  C      -4.392012     -1.750493      1.715074
  C      -4.805153     -0.448195      1.561444
  Cl     -5.136002      0.103152     -0.037344
  C      -4.909556      0.446413      2.679463
  C      -5.422676      1.830587      2.582713
  O      -6.202573      2.233872      1.729724
  C      -4.920489      2.884814      3.588214
  O      -3.955100      2.769628      4.311233
  C      -4.582850     -0.068910      3.921129
  C      -4.218913     -1.421036      4.129055
  C      -4.106475     -1.823144      5.478426
  O      -4.023523     -3.013115      5.906857
  C      -6.605975     -4.340440      4.042588
  C      -6.842504     -3.424141      5.101370
  C      -7.672696     -2.329970      4.968900
  Cl     -7.786446     -1.254730      6.321986
  C      -8.360072     -2.067576      3.751515
  C      -9.186770     -0.875273      3.497952
  O      -9.696002     -0.151912      4.349984
  C      -9.350069     -0.391850      2.047694
  O      -8.525296     -0.547504      1.173352
  C      -8.214548     -3.027676      2.744957
  C      -7.382661     -4.145993      2.848200
  C      -7.242493     -4.947558      1.620097
  O      -8.055915     -4.977094      0.708817
  C      -2.119109     -5.934183      7.209041
  C      -0.834638     -6.288241      7.700449
  C      -0.487496     -6.117594      9.026382
  Cl      1.144121     -6.458730      9.461064
  C      -1.414874     -5.619548      9.997222
  C      -1.099838     -5.479830     11.438346
  O      -0.256060     -6.132525     12.036828
  C      -1.833137     -4.398625     12.255454
  O      -2.445451     -3.463761     11.788745
  C      -2.688776     -5.310218      9.535880
  C      -3.057288     -5.448234      8.187283
  C      -4.420583     -5.299699      7.832320
  O      -4.864213     -5.322716      6.656240
  H      -4.332542     -2.362192      0.819304
  H      -5.518938      3.824952      3.508529
  H      -4.665501      0.570460      4.798682
  H      -4.166793     -1.037708      6.247456
  H      -6.345136     -3.589467      6.051198
  H     -10.253961      0.252781      1.924452
  H      -8.737770     -2.894533      1.798615
  H      -6.292825     -5.519016      1.521530
  H      -0.059987     -6.636668      7.021898
  H      -1.655260     -4.533958     13.349638
  H      -3.449089     -4.970254     10.237934
  H      -5.167479     -5.246412      8.643885
  N      -1.932788     -3.917657      4.648970
  N      -1.045027     -3.111652      4.274340
  H      -1.141963     -2.087499      4.371101
  H      -0.128114     -3.441805      3.950390
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.363843919147
  N      -3.682037     -3.592381      3.121544
  C      -3.394659     -4.345901      1.903049
  C      -2.600997     -5.597199      2.242467
  N      -3.275791     -6.344972      3.338119
  C      -4.533347     -6.973604      2.810529
  C      -5.700639     -6.657547      3.741021
  N      -5.587132     -5.290020      4.205847
  Mo     -3.748540     -4.750026      4.903625
  N      -2.463602     -6.043059      5.913159
  C      -1.569076     -6.793534      5.036251
  C      -2.401693     -7.385473      3.940364
  H      -1.079811     -7.621509      5.567429
  H      -0.787486     -6.118494      4.647695
  H      -3.055113     -8.144739      4.391591
  H      -1.788349     -7.877394      3.168763
  H      -6.656558     -6.861377      3.236013
  H      -5.675358     -7.324058      4.624409
  H      -4.719373     -6.571063      1.809497
  H      -4.396346     -8.058793      2.703543
  H      -2.789795     -3.751598      1.198480
  H      -4.330372     -4.588255      1.369871
  H      -1.591869     -5.337681      2.582409
  H      -2.508280     -6.239064      1.350803
  C      -4.089651     -2.316029      2.973194
  C      -4.389341     -1.758174      1.688382
  C      -4.802645     -0.459962      1.523920
  Cl     -5.116742      0.086403     -0.079277
  C      -4.921022      0.445549      2.637497
  C      -5.441770      1.827667      2.525339
  O      -6.219160      2.218730      1.664882
  C      -4.949291      2.888326      3.527108
  O      -3.983641      2.780195      4.251987
  C      -4.601618     -0.059289      3.882359
  C      -4.231290     -1.410139      4.100138
  C      -4.121368     -1.800905      5.451277
  O      -4.024007     -2.982331      5.894203
  C      -6.580751     -4.343571      4.067818
  C      -6.814667     -3.424803      5.126558
  C      -7.639382     -2.327052      4.997773
  Cl     -7.744679     -1.250840      6.351278
  C      -8.331147     -2.058000      3.782268
  C      -9.155564     -0.863274      3.532708
  O      -9.670299     -0.143861      4.385241
  C      -9.309832     -0.378307      2.083137
  O      -8.480017     -0.533800      1.212596
  C      -8.190128     -3.018033      2.775498
  C      -7.362279     -4.140309      2.875726
  C      -7.232121     -4.938352      1.644199
  O      -8.046449     -4.959953      0.732287
  C      -2.121284     -5.955873      7.218866
  C      -0.845718     -6.332263      7.719066
  C      -0.501724     -6.171600      9.046022
  Cl      1.121021     -6.539381      9.488753
  C      -1.426403     -5.659798     10.016566
  C      -1.117757     -5.537936     11.462430
  O      -0.294263     -6.216453     12.059881
  C      -1.834606     -4.447338     12.279562
  O      -2.423624     -3.497350     11.811977
  C      -2.689533     -5.323775      9.548221
  C      -3.051442     -5.451604      8.196104
  C      -4.409601     -5.269213      7.839812
  O      -4.858602     -5.286375      6.665946
  H      -4.325072     -2.373596      0.795045
  H      -5.552551      3.825579      3.444037
  H      -4.692048      0.583781      4.756901
  H      -4.194809     -1.004531      6.209189
  H      -6.313946     -3.587570      6.075412
  H     -10.214471      0.264858      1.952493
  H      -8.714056     -2.882268      1.829413
  H      -6.296997     -5.534082      1.551562
  H      -0.070913     -6.691081      7.045456
  H      -1.673706     -4.594392     13.375329
  H      -3.448247     -4.968897     10.245208
  H      -5.150268     -5.195890      8.656448
  N      -1.961833     -3.944585      4.668090
  N      -1.172017     -3.055923      4.228279
  H      -1.373010     -2.048404      4.305985
  H      -0.238467     -3.312482      3.900573
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.368598560191
  N      -3.684546     -3.592284      3.119248
  C      -3.392242     -4.349477      1.901214
  C      -2.584847     -5.593642      2.245160
  N      -3.257964     -6.338567      3.343423
  C      -4.515500     -6.969416      2.815654
  C      -5.683605     -6.651676      3.746490
  N      -5.566788     -5.281388      4.210112
  Mo     -3.723295     -4.740387      4.918117
  N      -2.461573     -6.058332      5.920575
  C      -1.559140     -6.800733      5.046680
  C      -2.385682     -7.384938      3.943497
  H      -1.067112     -7.630266      5.572459
  H      -0.779737     -6.113969      4.668541
  H      -3.041507     -8.147113      4.386565
  H      -1.768405     -7.872272      3.171946
  H      -6.638982     -6.852586      3.238878
  H      -5.659833     -7.320459      4.628299
  H      -4.703908     -6.567812      1.814836
  H      -4.377669     -8.054642      2.707889
  H      -2.796071     -3.751610      1.192625
  H      -4.326495     -4.605628      1.372112
  H      -1.576543     -5.325294      2.582092
  H      -2.488295     -6.239185      1.356495
  C      -4.094516     -2.319767      2.961209
  C      -4.392459     -1.768945      1.670859
  C      -4.807868     -0.472710      1.494936
  Cl     -5.111414      0.059381     -0.113935
  C      -4.937430      0.445454      2.601370
  C      -5.464770      1.826067      2.473901
  O      -6.239086      2.205890      1.605562
  C      -4.981675      2.897438      3.469234
  O      -4.014472      2.798342      4.196429
  C      -4.621663     -0.049693      3.849710
  C      -4.244543     -1.397948      4.078156
  C      -4.130179     -1.775415      5.432005
  O      -4.018130     -2.953692      5.884775
  C      -6.561890     -4.334205      4.070400
  C      -6.792628     -3.412328      5.126401
  C      -7.614783     -2.311048      5.000646
  Cl     -7.706086     -1.235300      6.355952
  C      -8.314142     -2.040288      3.788671
  C      -9.140594     -0.844682      3.540620
  O      -9.656378     -0.126438      4.393204
  C      -9.297033     -0.359828      2.090414
  O      -8.466613     -0.516695      1.218121
  C      -8.178101     -3.004182      2.784161
  C      -7.350816     -4.127969      2.882130
  C      -7.234299     -4.926547      1.648362
  O      -8.056249     -4.944592      0.741056
  C      -2.118393     -5.977765      7.228952
  C      -0.849299     -6.373587      7.729658
  C      -0.503222     -6.223985      9.058546
  Cl      1.113458     -6.618938      9.496573
  C      -1.421281     -5.702254     10.033490
  C      -1.113544     -5.597586     11.483160
  O      -0.304676     -6.297315     12.076385
  C      -1.812127     -4.500594     12.307983
  O      -2.382041     -3.535183     11.843860
  C      -2.676941     -5.342985      9.563929
  C      -3.038493     -5.459676      8.209700
  C      -4.390443     -5.245708      7.855791
  O      -4.842984     -5.253085      6.678616
  H      -4.324856     -2.389145      0.779970
  H      -5.588186      3.832530      3.381129
  H      -4.716416      0.596928      4.722194
  H      -4.211116     -0.971233      6.181296
  H      -6.289719     -3.572007      6.075862
  H     -10.203150      0.281206      1.956103
  H      -8.706235     -2.871513      1.839019
  H      -6.314439     -5.546033      1.558333
  H      -0.077399     -6.740986      7.056003
  H      -1.659635     -4.656554     13.404146
  H      -3.431832     -4.976178     10.260090
  H      -5.123424     -5.152906      8.677524
  N      -1.972323     -3.970641      4.723708
  N      -1.281233     -3.001134      4.243624
  H      -1.595850     -2.025454      4.309616
  H      -0.327682     -3.173142      3.924684
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.374832106927
  N      -3.689981     -3.583158      3.111910
  C      -3.392823     -4.350369      1.900578
  C      -2.574059     -5.584510      2.247374
  N      -3.243683     -6.328003      3.349009
  C      -4.505658     -6.956868      2.823461
  C      -5.671328     -6.635962      3.751190
  N      -5.558657     -5.261331      4.214281
  Mo     -3.693655     -4.722485      4.931998
  N      -2.458200     -6.078424      5.937751
  C      -1.549797     -6.808360      5.060837
  C      -2.374388     -7.382332      3.944551
  H      -1.054836     -7.640468      5.579526
  H      -0.772073     -6.110345      4.694889
  H      -3.035066     -8.147835      4.374324
  H      -1.756243     -7.861837      3.168827
  H      -6.626033     -6.834207      3.241321
  H      -5.649117     -7.306684      4.631046
  H      -4.696636     -6.555060      1.822988
  H      -4.365503     -8.041533      2.714729
  H      -2.806510     -3.748855      1.186985
  H      -4.325069     -4.624214      1.376666
  H      -1.566364     -5.308791      2.581516
  H      -2.476841     -6.234436      1.361938
  C      -4.101459     -2.313642      2.947424
  C      -4.399212     -1.778725      1.651800
  C      -4.819428     -0.482557      1.461244
  Cl     -5.116192      0.025586     -0.155911
  C      -4.957631      0.446418      2.554231
  C      -5.490580      1.822697      2.414130
  O      -6.264634      2.193378      1.541082
  C      -5.018375      2.909675      3.401435
  O      -4.050125      2.825033      4.130137
  C      -4.642773     -0.036942      3.809026
  C      -4.258666     -1.379341      4.052532
  C      -4.141260     -1.738212      5.409292
  O      -4.011243     -2.914052      5.874537
  C      -6.562992     -4.322801      4.068528
  C      -6.794556     -3.407347      5.126212
  C      -7.619397     -2.304851      5.001450
  Cl     -7.706428     -1.234755      6.362289
  C      -8.317493     -2.034233      3.791877
  C      -9.146651     -0.839280      3.542782
  O      -9.670970     -0.128328      4.394807
  C      -9.299632     -0.340706      2.093588
  O      -8.461759     -0.488077      1.225720
  C      -8.180246     -2.996780      2.785098
  C      -7.351069     -4.119139      2.881488
  C      -7.231958     -4.919306      1.648775
  O      -8.047603     -4.926205      0.735069
  C      -2.118910     -6.001582      7.249979
  C      -0.856514     -6.423574      7.745081
  C      -0.506386     -6.286917      9.076610
  Cl      1.103963     -6.716910      9.504812
  C      -1.410619     -5.753786     10.055257
  C      -1.103888     -5.669918     11.506265
  O      -0.315169     -6.395198     12.096350
  C      -1.775428     -4.564812     12.346959
  O      -2.322323     -3.580567     11.893237
  C      -2.657973     -5.363067      9.589035
  C      -3.025642     -5.463668      8.233882
  C      -4.367708     -5.206724      7.884403
  O      -4.819792     -5.199184      6.700857
  H      -4.328988     -2.409599      0.768427
  H      -5.632853      3.838344      3.307172
  H      -4.742312      0.616712      4.676176
  H      -4.230939     -0.930536      6.152737
  H      -6.290742     -3.567778      6.075484
  H     -10.207140      0.296913      1.958096
  H      -8.707798     -2.864536      1.839419
  H      -6.319244     -5.550587      1.564941
  H      -0.092713     -6.801897      7.068648
  H      -1.631816     -4.737931     13.441277
  H      -3.402677     -4.980598     10.287997
  H      -5.098223     -5.086903      8.703606
  N      -1.937636     -3.969349      4.768257
  N      -1.301959     -2.957291      4.273274
  H      -1.692301     -2.009087      4.311914
  H      -0.332450     -3.067709      3.970706
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.380416644710
  N      -3.691080     -3.564448      3.120550
  C      -3.389476     -4.339550      1.916543
  C      -2.573478     -5.571773      2.264987
  N      -3.246501     -6.314876      3.365742
  C      -4.515782     -6.937087      2.843020
  C      -5.676194     -6.606216      3.767792
  N      -5.569013     -5.223024      4.220135
  Mo     -3.667980     -4.699646      4.951566
  N      -2.455479     -6.101810      5.952202
  C      -1.553377     -6.830457      5.070778
  C      -2.386474     -7.385273      3.949224
  H      -1.063493     -7.668487      5.583919
  H      -0.771216     -6.133052      4.709784
  H      -3.056742     -8.146809      4.369886
  H      -1.778428     -7.860353      3.163413
  H      -6.631543     -6.802117      3.259501
  H      -5.653392     -7.271857      4.650569
  H      -4.710002     -6.537556      1.841783
  H      -4.374319     -8.021217      2.737287
  H      -2.804633     -3.733949      1.205846
  H      -4.319429     -4.622044      1.394079
  H      -1.565808     -5.296385      2.601113
  H      -2.478668     -6.224019      1.381220
  C      -4.103596     -2.295130      2.955785
  C      -4.405961     -1.773061      1.659961
  C      -4.829714     -0.474449      1.461375
  Cl     -5.138379      0.009019     -0.160928
  C      -4.963112      0.459639      2.541907
  C      -5.491851      1.833529      2.397847
  O      -6.263746      2.205755      1.522766
  C      -5.021138      2.929409      3.379630
  O      -4.052652      2.851340      4.107915
  C      -4.643959     -0.017958      3.801158
  C      -4.259239     -1.355601      4.054755
  C      -4.133551     -1.701593      5.413418
  O      -3.990682     -2.879669      5.880970
  C      -6.585074     -4.301779      4.044779
  C      -6.824622     -3.381295      5.092110
  C      -7.662257     -2.286693      4.951312
  Cl     -7.756639     -1.204011      6.302213
  C      -8.357369     -2.041904      3.740573
  C      -9.196308     -0.857353      3.472999
  O      -9.726170     -0.142080      4.316298
  C      -9.354271     -0.367759      2.018016
  O      -8.511943     -0.513497      1.155349
  C      -8.210462     -3.014886      2.744200
  C      -7.369490     -4.126091      2.854513
  C      -7.238449     -4.943250      1.633753
  O      -8.045441     -4.952275      0.713728
  C      -2.115847     -6.023445      7.268605
  C      -0.856580     -6.469200      7.747772
  C      -0.494402     -6.345942      9.080353
  Cl      1.111513     -6.812728      9.488023
  C      -1.376892     -5.803467     10.065293
  C      -1.059699     -5.734829     11.512616
  O      -0.282929     -6.479321     12.095130
  C      -1.699494     -4.622688     12.372956
  O      -2.223673     -3.620211     11.933882
  C      -2.620166     -5.383804      9.611722
  C      -3.004806     -5.467991      8.259659
  C      -4.337442     -5.166895      7.921832
  O      -4.786103     -5.141094      6.733286
  H      -4.340696     -2.411701      0.782694
  H      -5.634107      3.857058      3.279188
  H      -4.740626      0.640959      4.664237
  H      -4.220245     -0.898533      6.159946
  H      -6.323638     -3.529336      6.044295
  H     -10.263480      0.263958      1.877915
  H      -8.737974     -2.900543      1.796652
  H      -6.318486     -5.564426      1.554764
  H      -0.106839     -6.858360      7.063875
  H      -1.543420     -4.804066     13.463007
  H      -3.348451     -4.987670     10.319608
  H      -5.065463     -5.017543      8.736080
  N      -1.884741     -3.962592      4.828445
  N      -1.274554     -2.927096      4.345610
  H      -1.722672     -2.004008      4.347719
  H      -0.290534     -2.987131      4.074693
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.384124708475
  N      -3.690116     -3.554470      3.122037
  C      -3.381068     -4.331471      1.924151
  C      -2.565232     -5.557939      2.276000
  N      -3.239531     -6.301773      3.374613
  C      -4.513888     -6.917092      2.856838
  C      -5.667804     -6.585488      3.786566
  N      -5.563868     -5.203269      4.233636
  Mo     -3.644171     -4.685284      4.964949
  N      -2.455126     -6.120462      5.967019
  C      -1.552037     -6.836337      5.077870
  C      -2.382731     -7.378953      3.948044
  H      -1.060432     -7.679912      5.579699
  H      -0.772748     -6.131869      4.726572
  H      -3.054567     -8.144437      4.358191
  H      -1.774675     -7.844570      3.156943
  H      -6.625231     -6.782783      3.283254
  H      -5.641054     -7.249438      4.670662
  H      -4.710708     -6.516588      1.856372
  H      -4.373463     -8.000791      2.749812
  H      -2.797127     -3.724645      1.213776
  H      -4.308228     -4.620061      1.400101
  H      -1.559304     -5.281082      2.616032
  H      -2.467389     -6.211184      1.393287
  C      -4.106268     -2.289468      2.945938
  C      -4.404618     -1.779730      1.644078
  C      -4.835391     -0.485993      1.433428
  Cl     -5.139206     -0.017078     -0.194511
  C      -4.982138      0.453357      2.504475
  C      -5.517375      1.820590      2.348506
  O      -6.282581      2.184261      1.463911
  C      -5.063327      2.923817      3.329464
  O      -4.102563      2.856844      4.066382
  C      -4.668564     -0.012296      3.769697
  C      -4.275755     -1.344759      4.035627
  C      -4.151239     -1.679802      5.394161
  O      -3.989613     -2.849542      5.870009
  C      -6.578883     -4.286887      4.050090
  C      -6.817034     -3.364070      5.096620
  C      -7.656940     -2.272176      4.952439
  Cl     -7.753514     -1.182485      6.297911
  C      -8.352187     -2.035112      3.742671
  C      -9.193098     -0.853895      3.473946
  O      -9.725197     -0.140342      4.317508
  C      -9.347197     -0.363081      2.019353
  O      -8.501281     -0.504797      1.161800
  C      -8.204725     -3.008231      2.746928
  C      -7.361937     -4.117193      2.858414
  C      -7.228472     -4.936444      1.639645
  O      -8.027291     -4.935035      0.714272
  C      -2.114116     -6.045451      7.281877
  C      -0.859215     -6.508142      7.758901
  C      -0.495870     -6.396863      9.091441
  Cl      1.103283     -6.888042      9.499005
  C      -1.369508     -5.848443     10.077186
  C      -1.054252     -5.794828     11.523554
  O      -0.290765     -6.555571     12.102174
  C      -1.676050     -4.677424     12.389856
  O      -2.186930     -3.666971     11.957672
  C      -2.604945     -5.405115      9.625772
  C      -2.992146     -5.476000      8.273944
  C      -4.315991     -5.135274      7.938643
  O      -4.761133     -5.093468      6.753353
  H      -4.332027     -2.424956      0.773448
  H      -5.684489      3.844516      3.220206
  H      -4.776279      0.652976      4.625760
  H      -4.247992     -0.876126      6.138734
  H      -6.315669     -3.510951      6.047882
  H     -10.256844      0.267140      1.878400
  H      -8.732991     -2.895533      1.800277
  H      -6.308431     -5.556612      1.560986
  H      -0.114637     -6.903798      7.074907
  H      -1.528698     -4.872071     13.478391
  H      -3.324508     -4.997997     10.335497
  H      -5.043195     -4.960959      8.748310
  N      -1.862348     -3.958418      4.852724
  N      -1.299983     -2.905020      4.361194
  H      -1.807662     -2.015224      4.305110
  H      -0.310751     -2.912230      4.112806
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.387286047870
  N      -3.680019     -3.548994      3.128651
  C      -3.355869     -4.326319      1.936131
  C      -2.550347     -5.553296      2.298079
  N      -3.237756     -6.294400      3.390003
  C      -4.515610     -6.900029      2.869215
  C      -5.667763     -6.560196      3.798929
  N      -5.568574     -5.174893      4.237367
  Mo     -3.626497     -4.673905      4.973858
  N      -2.452511     -6.135612      5.974172
  C      -1.550821     -6.846945      5.082309
  C      -2.385286     -7.380367      3.953203
  H      -1.061107     -7.693913      5.580720
  H      -0.769880     -6.143491      4.732833
  H      -3.059778     -8.144931      4.360160
  H      -1.783208     -7.840548      3.154739
  H      -6.626680     -6.759691      3.299217
  H      -5.638249     -7.218344      4.687008
  H      -4.707825     -6.500652      1.867381
  H      -4.379179     -7.984207      2.765548
  H      -2.762494     -3.718659      1.234388
  H      -4.277728     -4.614926      1.402395
  H      -1.548062     -5.279316      2.651086
  H      -2.445999     -6.208510      1.417559
  C      -4.106710     -2.286760      2.941535
  C      -4.403496     -1.788894      1.635931
  C      -4.846321     -0.500447      1.415980
  Cl     -5.154892     -0.049080     -0.216702
  C      -5.004379      0.442612      2.479453
  C      -5.545566      1.804484      2.313588
  O      -6.302996      2.161274      1.419072
  C      -5.110427      2.915054      3.294824
  O      -4.156981      2.862048      4.041072
  C      -4.694052     -0.013504      3.750107
  C      -4.291316     -1.340214      4.025537
  C      -4.163879     -1.668995      5.385432
  O      -3.986055     -2.835314      5.860622
  C      -6.579162     -4.261546      4.038706
  C      -6.808002     -3.331114      5.082166
  C      -7.649308     -2.241202      4.936862
  Cl     -7.735760     -1.140758      6.274253
  C      -8.353211     -2.016187      3.730570
  C      -9.196007     -0.837177      3.460728
  O      -9.721367     -0.118985      4.305132
  C      -9.361574     -0.354716      2.004966
  O      -8.523079     -0.501972      1.142013
  C      -8.214148     -2.995457      2.739671
  C      -7.369469     -4.102772      2.850568
  C      -7.247999     -4.929930      1.635065
  O      -8.053958     -4.926883      0.717005
  C      -2.107904     -6.058276      7.288568
  C      -0.852854     -6.526536      7.759239
  C      -0.486942     -6.427756      9.092260
  Cl      1.110520     -6.931613      9.493678
  C      -1.355925     -5.883744     10.081559
  C      -1.039131     -5.840461     11.526592
  O      -0.278916     -6.608474     12.100215
  C      -1.655781     -4.727051     12.401563
  O      -2.159214     -3.709569     11.979279
  C      -2.590451     -5.430835      9.634402
  C      -2.980419     -5.489617      8.283860
  C      -4.298866     -5.124115      7.949266
  O      -4.733956     -5.063533      6.765108
  H      -4.322692     -2.438595      0.769890
  H      -5.738007      3.829567      3.172171
  H      -4.812538      0.656417      4.600457
  H      -4.268286     -0.869239      6.132970
  H      -6.302393     -3.478187      6.031340
  H     -10.274079      0.272322      1.868514
  H      -8.751970     -2.889192      1.798106
  H      -6.330556     -5.552429      1.549785
  H      -0.111808     -6.921425      7.071604
  H      -1.500383     -4.928438     13.487629
  H      -3.305351     -5.023734     10.348321
  H      -5.028370     -4.934424      8.753199
  N      -1.836673     -3.949599      4.890593
  N      -1.282866     -2.892436      4.419160
  H      -1.819012     -2.025607      4.292902
  H      -0.284856     -2.871140      4.205865
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.390089660323
  N      -3.674007     -3.541808      3.132596
  C      -3.341023     -4.318839      1.940639
  C      -2.542132     -5.547088      2.308739
  N      -3.237903     -6.283618      3.399171
  C      -4.520458     -6.879419      2.881487
  C      -5.664973     -6.538478      3.819709
  N      -5.564935     -5.154854      4.257520
  Mo     -3.609797     -4.662681      4.983043
  N      -2.452382     -6.143398      5.982630
  C      -1.549512     -6.845758      5.085339
  C      -2.386259     -7.374680      3.955125
  H      -1.056550     -7.695773      5.575728
  H      -0.770583     -6.138395      4.739508
  H      -3.059914     -8.141894      4.358551
  H      -1.784780     -7.829455      3.153181
  H      -6.627559     -6.740226      3.327080
  H      -5.628172     -7.197024      4.707372
  H      -4.713751     -6.476966      1.881341
  H      -4.391423     -7.964404      2.775402
  H      -2.742275     -3.713488      1.241354
  H      -4.259978     -4.605611      1.400581
  H      -1.541460     -5.276029      2.668543
  H      -2.433622     -6.204430      1.430149
  C      -4.108690     -2.283030      2.932458
  C      -4.401318     -1.793717      1.621760
  C      -4.851335     -0.510047      1.392556
  Cl     -5.153779     -0.067927     -0.243820
  C      -5.022886      0.438822      2.450916
  C      -5.568263      1.798400      2.273099
  O      -6.313509      2.149600      1.366279
  C      -5.149445      2.914016      3.255181
  O      -4.204401      2.869447      4.012989
  C      -4.719808     -0.008744      3.725837
  C      -4.308565     -1.331510      4.008852
  C      -4.180748     -1.655705      5.369373
  O      -3.987447     -2.817234      5.847284
  C      -6.572819     -4.241575      4.053937
  C      -6.806576     -3.303457      5.091533
  C      -7.649934     -2.217591      4.938383
  Cl     -7.741572     -1.106666      6.266688
  C      -8.354417     -2.002330      3.728654
  C      -9.200167     -0.827592      3.449851
  O      -9.730882     -0.105873      4.288364
  C      -9.361065     -0.356369      1.990810
  O      -8.518410     -0.505718      1.132141
  C      -8.210828     -2.987080      2.744714
  C      -7.363089     -4.091677      2.864122
  C      -7.238323     -4.926530      1.654239
  O      -8.038067     -4.925648      0.730263
  C      -2.100736     -6.070475      7.295136
  C      -0.847173     -6.546716      7.763131
  C      -0.480789     -6.461777      9.096508
  Cl      1.113552     -6.977213      9.495593
  C      -1.347721     -5.922109     10.091590
  C      -1.032069     -5.896290     11.537679
  O      -0.276130     -6.674915     12.102743
  C      -1.640365     -4.786598     12.422516
  O      -2.141103     -3.763133     12.010907
  C      -2.578351     -5.456115      9.646636
  C      -2.966411     -5.501440      8.295492
  C      -4.278289     -5.110515      7.961354
  O      -4.710855     -5.031189      6.778986
  H      -4.311124     -2.447004      0.759224
  H      -5.781986      3.823949      3.121440
  H      -4.848824      0.664861      4.571805
  H      -4.298241     -0.855048      6.114627
  H      -6.302401     -3.445781      6.042116
  H     -10.273959      0.269243      1.848140
  H      -8.747967     -2.887635      1.801839
  H      -6.322749     -5.553273      1.578829
  H      -0.107403     -6.939784      7.072649
  H      -1.489682     -5.003101     13.506710
  H      -3.290493     -5.048196     10.362933
  H      -5.004757     -4.911005      8.766372
  N      -1.828542     -3.941758      4.904437
  N      -1.290156     -2.877950      4.433356
  H      -1.849131     -2.040883      4.227852
  H      -0.287388     -2.834396      4.245347
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.392720047214
  N      -3.661056     -3.539584      3.130582
  C      -3.314512     -4.316853      1.940215
  C      -2.527321     -5.548547      2.319449
  N      -3.236603     -6.276905      3.407874
  C      -4.522658     -6.861563      2.890225
  C      -5.661626     -6.517844      3.834389
  N      -5.562758     -5.134316      4.271649
  Mo     -3.595810     -4.653383      4.985522
  N      -2.453065     -6.147610      5.989429
  C      -1.549572     -6.847855      5.090044
  C      -2.388577     -7.373822      3.960204
  H      -1.057519     -7.700385      5.577482
  H      -0.768643     -6.142345      4.745443
  H      -3.063632     -8.140428      4.362363
  H      -1.788771     -7.826739      3.155997
  H      -6.627137     -6.724603      3.349287
  H      -5.616231     -7.175628      4.722275
  H      -4.713022     -6.456479      1.890771
  H      -4.402735     -7.947799      2.783814
  H      -2.704801     -3.714973      1.247308
  H      -4.228368     -4.598898      1.388822
  H      -1.529209     -5.282001      2.689482
  H      -2.412961     -6.210099      1.444773
  C      -4.106131     -2.284792      2.915734
  C      -4.394294     -1.806254      1.600169
  C      -4.856278     -0.528529      1.360914
  Cl     -5.158029     -0.099874     -0.278860
  C      -5.043457      0.426006      2.413183
  C      -5.596498      1.781926      2.222865
  O      -6.331995      2.125430      1.305364
  C      -5.201413      2.903522      3.207769
  O      -4.265379      2.871676      3.977872
  C      -4.746010     -0.011696      3.692681
  C      -4.323803     -1.328625      3.983937
  C      -4.197420     -1.647761      5.345895
  O      -3.990062     -2.805546      5.825140
  C      -6.567516     -4.219514      4.066107
  C      -6.809977     -3.285182      5.106539
  C      -7.657368     -2.203526      4.956111
  Cl     -7.759397     -1.097606      6.287603
  C      -8.359743     -1.985666      3.743728
  C      -9.208038     -0.812744      3.465183
  O      -9.745814     -0.095028      4.302767
  C      -9.358565     -0.336929      2.006912
  O      -8.510182     -0.483228      1.152419
  C      -8.209180     -2.966263      2.757794
  C      -7.356940     -4.067951      2.875235
  C      -7.227321     -4.895219      1.660872
  O      -8.023481     -4.889936      0.733070
  C      -2.094358     -6.076618      7.300316
  C      -0.840550     -6.555076      7.765745
  C      -0.475281     -6.483009      9.100029
  Cl      1.118081     -7.002911      9.496506
  C      -1.343439     -5.952240     10.100704
  C      -1.029158     -5.940722     11.547692
  O      -0.275367     -6.726435     12.105897
  C      -1.639578     -4.840953     12.442876
  O      -2.140234     -3.812736     12.042175
  C      -2.572439     -5.479552      9.657617
  C      -2.956878     -5.512506      8.305598
  C      -4.262495     -5.102443      7.969073
  O      -4.688792     -5.003636      6.786193
  H      -4.292537     -2.463346      0.741573
  H      -5.842062      3.806132      3.061868
  H      -4.888036      0.665120      4.534141
  H      -4.329766     -0.846520      6.088195
  H      -6.309922     -3.434047      6.058497
  H     -10.274099      0.283946      1.858894
  H      -8.744707     -2.865406      1.814050
  H      -6.311405     -5.520592      1.585600
  H      -0.100174     -6.942663      7.072379
  H      -1.486563     -5.068709     13.524688
  H      -3.284419     -5.074961     10.376185
  H      -4.988358     -4.899103      8.774056
  N      -1.822386     -3.927245      4.913861
  N      -1.273546     -2.866072      4.454711
  H      -1.826941     -2.049589      4.164964
  H      -0.264747     -2.822435      4.298713
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.395081699114
  N      -3.649101     -3.534872      3.128025
  C      -3.288791     -4.311902      1.939399
  C      -2.512744     -5.547601      2.328592
  N      -3.234679     -6.267940      3.415181
  C      -4.524010     -6.841715      2.896301
  C      -5.657972     -6.497817      3.846994
  N      -5.559156     -5.114830      4.287513
  Mo     -3.583864     -4.643119      4.988858
  N      -2.454820     -6.148554      5.996110
  C      -1.551984     -6.850526      5.095759
  C      -2.392864     -7.371931      3.966264
  H      -1.063220     -7.705890      5.581859
  H      -0.767107     -6.149084      4.751732
  H      -3.071606     -8.135796      4.367280
  H      -1.794882     -7.825534      3.161179
  H      -6.626389     -6.707229      3.368238
  H      -5.604151     -7.157665      4.733023
  H      -4.712324     -6.431347      1.898759
  H      -4.413000     -7.928800      2.786345
  H      -2.668099     -3.712295      1.254315
  H      -4.196667     -4.588923      1.375884
  H      -1.516680     -5.285499      2.707417
  H      -2.393577     -6.213281      1.457835
  C      -4.105482     -2.285262      2.900518
  C      -4.388031     -1.815425      1.580791
  C      -4.860322     -0.542592      1.332295
  Cl     -5.158788     -0.126869     -0.310816
  C      -5.062127      0.417072      2.378239
  C      -5.618440      1.770961      2.175981
  O      -6.338480      2.111469      1.245403
  C      -5.242657      2.896898      3.163728
  O      -4.316438      2.872529      3.946518
  C      -4.772090     -0.013200      3.662072
  C      -4.340516     -1.324674      3.960904
  C      -4.215724     -1.639032      5.324288
  O      -3.995120     -2.794034      5.804178
  C      -6.563549     -4.200036      4.079813
  C      -6.814012     -3.267972      5.120257
  C      -7.665295     -2.189705      4.969781
  Cl     -7.775090     -1.085335      6.301816
  C      -8.365743     -1.971993      3.755218
  C      -9.215399     -0.800607      3.472947
  O      -9.760781     -0.084520      4.306710
  C      -9.359684     -0.327350      2.012988
  O      -8.503640     -0.468061      1.164603
  C      -8.208991     -2.951871      2.769963
  C      -7.352550     -4.050478      2.888703
  C      -7.219166     -4.876889      1.674571
  O      -8.011447     -4.871498      0.742725
  C      -2.088977     -6.081199      7.305584
  C      -0.834663     -6.562355      7.766565
  C      -0.469424     -6.503276      9.101640
  Cl      1.123623     -7.027204      9.492479
  C      -1.337554     -5.982135     10.108890
  C      -1.022660     -5.986277     11.556206
  O      -0.268233     -6.777825     12.105347
  C      -1.631165     -4.895604     12.463649
  O      -2.135315     -3.864230     12.074463
  C      -2.565303     -5.502555      9.669789
  C      -2.948101     -5.522462      8.317098
  C      -4.247353     -5.094941      7.980551
  O      -4.668540     -4.976458      6.796390
  H      -4.274171     -2.474613      0.725112
  H      -5.886033      3.795750      3.006372
  H      -4.925293      0.665524      4.500241
  H      -4.362488     -0.837320      6.063364
  H      -6.315338     -3.418360      6.073208
  H     -10.272223      0.296912      1.860703
  H      -8.743099     -2.853346      1.824993
  H      -6.304414     -5.504314      1.603936
  H      -0.094190     -6.943859      7.069523
  H      -1.477604     -5.135229     13.542939
  H      -3.276532     -5.101907     10.391544
  H      -4.971487     -4.891298      8.786974
  N      -1.825403     -3.912311      4.925384
  N      -1.269515     -2.849393      4.476372
  H      -1.816363     -2.061222      4.105897
  H      -0.255969     -2.804170      4.354934
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.397209556202
  N      -3.638289     -3.531766      3.117810
  C      -3.264278     -4.310404      1.933888
  C      -2.497425     -5.547575      2.333313
  N      -3.229817     -6.259156      3.418987
  C      -4.522241     -6.822294      2.898690
  C      -5.651176     -6.480994      3.855524
  N      -5.553536     -5.099889      4.302832
  Mo     -3.572906     -4.633240      4.989776
  N      -2.457566     -6.148072      6.005146
  C      -1.554576     -6.850813      5.103835
  C      -2.395495     -7.368566      3.972352
  H      -1.069192     -7.708587      5.589246
  H      -0.765970     -6.153244      4.761082
  H      -3.079055     -8.129474      4.370792
  H      -1.797626     -7.823824      3.168242
  H      -6.622105     -6.692367      3.382646
  H      -5.589393     -7.144749      4.738295
  H      -4.708684     -6.404502      1.904047
  H      -4.418715     -7.909597      2.782397
  H      -2.633710     -3.713218      1.255485
  H      -4.165541     -4.584580      1.358482
  H      -1.503156     -5.288750      2.719116
  H      -2.374226     -6.218315      1.467140
  C      -4.106043     -2.288428      2.878125
  C      -4.381538     -1.828204      1.553746
  C      -4.864802     -0.560892      1.294903
  Cl     -5.157211     -0.158765     -0.352364
  C      -5.083559      0.402724      2.333035
  C      -5.643754      1.753009      2.118578
  O      -6.348868      2.090026      1.175529
  C      -5.291243      2.883073      3.110818
  O      -4.374955      2.868278      3.905215
  C      -4.802330     -0.019392      3.621933
  C      -4.360265     -1.324388      3.930122
  C      -4.240140     -1.631897      5.294983
  O      -4.006202     -2.781967      5.778856
  C      -6.559281     -4.185146      4.097747
  C      -6.820421     -3.265670      5.146206
  C      -7.675066     -2.189158      5.001432
  Cl     -7.799006     -1.098198      6.343334
  C      -8.367696     -1.961040      3.784758
  C      -9.216494     -0.788599      3.505655
  O      -9.770239     -0.079674      4.339503
  C      -9.340276     -0.298946      2.048598
  O      -8.477727     -0.441718      1.207176
  C      -8.201664     -2.930457      2.791019
  C      -7.342596     -4.027479      2.904236
  C      -7.198939     -4.840949      1.683234
  O      -7.982421     -4.825614      0.744027
  C      -2.087057     -6.084315      7.312803
  C      -0.832670     -6.568897      7.770688
  C      -0.469051     -6.521123      9.106561
  Cl      1.123699     -7.048150      9.494250
  C      -1.337492     -6.008514     10.117965
  C      -1.024197     -6.028084     11.565208
  O      -0.272797     -6.827434     12.107262
  C      -1.632326     -4.946757     12.484285
  O      -2.132859     -3.909642     12.106345
  C      -2.563077     -5.521222      9.681876
  C      -2.943902     -5.528558      8.328320
  C      -4.236292     -5.083518      7.991481
  O      -4.651696     -4.946299      6.806931
  H      -4.253816     -2.489648      0.701922
  H      -5.939243      3.776517      2.942447
  H      -4.968944      0.661325      4.455856
  H      -4.404062     -0.829630      6.029816
  H      -6.325783     -3.424820      6.099846
  H     -10.257336      0.315546      1.884497
  H      -8.729658     -2.824550      1.843387
  H      -6.284810     -5.468828      1.614719
  H      -0.091547     -6.944735      7.071392
  H      -1.475578     -5.196460     13.560748
  H      -3.273450     -5.123366     10.405909
  H      -4.960500     -4.879037      8.797464
  N      -1.829555     -3.893232      4.928056
  N      -1.261798     -2.832870      4.487773
  H      -1.793363     -2.075402      4.038293
  H      -0.244459     -2.791145      4.401571
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.399136532398
  N      -3.627274     -3.529003      3.107974
  C      -3.238084     -4.308574      1.930091
  C      -2.482062     -5.548284      2.340585
  N      -3.226282     -6.250683      3.424133
  C      -4.521356     -6.803719      2.900679
  C      -5.646437     -6.464493      3.863077
  N      -5.549015     -5.083971      4.316190
  Mo     -3.564896     -4.623954      4.992635
  N      -2.461075     -6.147871      6.013683
  C      -1.560805     -6.855935      5.112255
  C      -2.402997     -7.367384      3.980276
  H      -1.082434     -7.716709      5.599292
  H      -0.765666     -6.166143      4.768836
  H      -3.094190     -8.122167      4.377192
  H      -1.807684     -7.826944      3.176805
  H      -6.619723     -6.675855      3.395336
  H      -5.577942     -7.131275      4.743117
  H      -4.705766     -6.378153      1.909176
  H      -4.423845     -7.890881      2.777333
  H      -2.595569     -3.712747      1.261433
  H      -4.131384     -4.579113      1.340694
  H      -1.489568     -5.293387      2.733802
  H      -2.355281     -6.224097      1.479029
  C      -4.107591     -2.292271      2.858601
  C      -4.375983     -1.839940      1.530561
  C      -4.868374     -0.577068      1.262715
  Cl     -5.156937     -0.189059     -0.388559
  C      -5.101070      0.389718      2.293275
  C      -5.659633      1.738231      2.068113
  O      -6.345284      2.076605      1.111252
  C      -5.328312      2.869820      3.066737
  O      -4.424554      2.859635      3.875283
  C      -4.829546     -0.026641      3.586840
  C      -4.379608     -1.325961      3.903721
  C      -4.262759     -1.626510      5.270202
  O      -4.017016     -2.772394      5.757301
  C      -6.556716     -4.169883      4.108434
  C      -6.828239     -3.261615      5.163055
  C      -7.687968     -2.187703      5.021837
  Cl     -7.825667     -1.108186      6.371725
  C      -8.373719     -1.953426      3.803624
  C      -9.223797     -0.781291      3.526360
  O      -9.789309     -0.081911      4.360113
  C      -9.339871     -0.284024      2.070253
  O      -8.460505     -0.399817      1.242357
  C      -8.198550     -2.914783      2.803374
  C      -7.334727     -4.008210      2.912442
  C      -7.182518     -4.812290      1.686364
  O      -7.960808     -4.790992      0.743108
  C      -2.084835     -6.086259      7.319621
  C      -0.828504     -6.572118      7.771261
  C      -0.463594     -6.534567      9.107320
  Cl      1.130716     -7.063117      9.487532
  C      -1.330650     -6.031272     10.123786
  C      -1.015541     -6.063138     11.569836
  O      -0.262216     -6.865928     12.104386
  C      -1.622560     -4.990310     12.499970
  O      -2.130894     -3.953445     12.132179
  C      -2.556154     -5.538870      9.693395
  C      -2.938813     -5.534708      8.340172
  C      -4.225766     -5.074671      8.005886
  O      -4.635786     -4.918969      6.821604
  H      -4.235588     -2.502414      0.681617
  H      -5.977879      3.760222      2.889128
  H      -5.007295      0.655398      4.417306
  H      -4.439378     -0.824432      6.002126
  H      -6.337906     -3.426532      6.117999
  H     -10.246258      0.346707      1.910012
  H      -8.722454     -2.805645      1.853942
  H      -6.268667     -5.439884      1.618651
  H      -0.087887     -6.941658      7.068328
  H      -1.468227     -5.250963     13.574087
  H      -3.264579     -5.144643     10.421289
  H      -4.949920     -4.870199      8.811682
  N      -1.838434     -3.874660      4.939754
  N      -1.259385     -2.814299      4.512648
  H      -1.774718     -2.091530      3.992046
  H      -0.239466     -2.773083      4.466922
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.400893102034
  N      -3.618586     -3.523599      3.097668
  C      -3.214417     -4.303142      1.926011
  C      -2.467991     -5.545277      2.346766
  N      -3.223248     -6.239714      3.427764
  C      -4.521010     -6.783014      2.900780
  C      -5.641980     -6.448309      3.869959
  N      -5.543400     -5.069510      4.332086
  Mo     -3.558811     -4.614061      4.997935
  N      -2.465754     -6.147692      6.022299
  C      -1.568900     -6.860180      5.119945
  C      -2.412395     -7.363975      3.987079
  H      -1.097737     -7.724590      5.607590
  H      -0.767258     -6.177869      4.776371
  H      -3.111975     -8.112211      4.381679
  H      -1.819338     -7.828620      3.184839
  H      -6.617929     -6.656453      3.406179
  H      -5.568427     -7.120274      4.745646
  H      -4.704833     -6.347612      1.913772
  H      -4.427772     -7.869417      2.766840
  H      -2.560655     -3.707973      1.267281
  H      -4.099036     -4.570726      1.322328
  H      -1.476949     -5.294117      2.746411
  H      -2.338122     -6.225434      1.489132
  C      -4.111125     -2.293807      2.840778
  C      -4.372268     -1.847625      1.509305
  C      -4.870736     -0.588410      1.233312
  Cl     -5.155899     -0.213609     -0.421904
  C      -5.114513      0.381958      2.257126
  C      -5.665443      1.731325      2.021806
  O      -6.325679      2.075364      1.049084
  C      -5.351628      2.862492      3.027340
  O      -4.459222      2.853984      3.848621
  C      -4.855169     -0.030837      3.554961
  C      -4.400386     -1.326144      3.880049
  C      -4.287916     -1.620333      5.248256
  O      -4.031568     -2.761713      5.740549
  C      -6.555657     -4.157502      4.121925
  C      -6.836679     -3.258003      5.180641
  C      -7.700504     -2.185976      5.039959
  Cl     -7.849081     -1.113892      6.394667
  C      -8.379896     -1.948334      3.819880
  C      -9.230820     -0.776527      3.541350
  O      -9.802526     -0.080849      4.373603
  C      -9.334435     -0.271151      2.086303
  O      -8.455135     -0.397027      1.260141
  C      -8.195862     -2.903617      2.815037
  C      -7.327959     -3.993985      2.923054
  C      -7.167807     -4.793335      1.694628
  O      -7.938927     -4.765553      0.745700
  C      -2.084045     -6.089285      7.326769
  C      -0.825975     -6.577891      7.771610
  C      -0.458707     -6.550845      9.107440
  Cl      1.137147     -7.082281      9.479098
  C      -1.323202     -6.055712     10.129480
  C      -1.005877     -6.100933     11.574320
  O      -0.252447     -6.909348     12.100719
  C      -1.609807     -5.036171     12.516154
  O      -2.113555     -3.993037     12.159536
  C      -2.548314     -5.556920      9.705216
  C      -2.933813     -5.540967      8.352705
  C      -4.215851     -5.065467      8.023152
  O      -4.622770     -4.890846      6.840602
  H      -4.220756     -2.510911      0.662816
  H      -5.996765      3.753820      2.838374
  H      -5.042393      0.652391      4.382379
  H      -4.475862     -0.818130      5.977289
  H      -6.349065     -3.424043      6.136934
  H     -10.249670      0.343094      1.912693
  H      -8.715201     -2.792648      1.863181
  H      -6.254729     -5.422111      1.630195
  H      -0.086442     -6.941772      7.064633
  H      -1.446737     -5.303058     13.587473
  H      -3.254174     -5.165625     10.437234
  H      -4.938831     -4.860829      8.830005
  N      -1.851497     -3.856095      4.953820
  N      -1.268562     -2.791400      4.536540
  H      -1.771568     -2.109725      3.952328
  H      -0.248204     -2.742677      4.531974
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.402426243525
  N      -3.609561     -3.525711      3.076568
  C      -3.188414     -4.307136      1.913811
  C      -2.449488     -5.548360      2.347718
  N      -3.216089     -6.233095      3.426432
  C      -4.515645     -6.765689      2.894072
  C      -5.633836     -6.437594      3.867141
  N      -5.535639     -5.062687      4.342673
  Mo     -3.553420     -4.607999      4.996759
  N      -2.469887     -6.147708      6.031415
  C      -1.573848     -6.861423      5.128719
  C      -2.417215     -7.361870      3.992888
  H      -1.107898     -7.728329      5.617358
  H      -0.767375     -6.184936      4.785952
  H      -3.124315     -8.104608      4.384420
  H      -1.823659     -7.832106      3.194264
  H      -6.611268     -6.641938      3.404789
  H      -5.558492     -7.116499      4.737221
  H      -4.696555     -6.318613      1.912078
  H      -4.425643     -7.850741      2.747279
  H      -2.524498     -3.713702      1.263092
  H      -4.062846     -4.575843      1.295617
  H      -1.460597     -5.299406      2.753965
  H      -2.315391     -6.234330      1.495335
  C      -4.114549     -2.302959      2.810893
  C      -4.367686     -1.864761      1.475129
  C      -4.875314     -0.611217      1.189906
  Cl     -5.155160     -0.248104     -0.469270
  C      -5.134760      0.361351      2.206749
  C      -5.684574      1.708387      1.960944
  O      -6.323513      2.053133      0.974204
  C      -5.396960      2.840835      2.973300
  O      -4.516530      2.841487      3.807075
  C      -4.887170     -0.045586      3.508871
  C      -4.424112     -1.335247      3.843469
  C      -4.319704     -1.620720      5.213391
  O      -4.053319     -2.754229      5.716093
  C      -6.551019     -4.149775      4.141395
  C      -6.843758     -3.272177      5.214945
  C      -7.710135     -2.200242      5.084867
  Cl     -7.875511     -1.152226      6.456280
  C      -8.377683     -1.943354      3.862919
  C      -9.228193     -0.768846      3.595210
  O      -9.813704     -0.090807      4.432288
  C      -9.309243     -0.234436      2.148763
  O      -8.413126     -0.336051      1.337365
  C      -8.182034     -2.878715      2.842238
  C      -7.312471     -3.968382      2.938779
  C      -7.139858     -4.745772      1.698030
  O      -7.900405     -4.698131      0.741755
  C      -2.086235     -6.089513      7.334367
  C      -0.827515     -6.580078      7.777109
  C      -0.461259     -6.560150      9.112968
  Cl      1.135339     -7.092390      9.483316
  C      -1.326007     -6.071041     10.136821
  C      -1.011665     -6.127485     11.581169
  O      -0.260118     -6.940698     12.103118
  C      -1.614721     -5.068611     12.530367
  O      -2.120321     -4.023816     12.182213
  C      -2.549459     -5.566546      9.714115
  C      -2.933954     -5.541941      8.361605
  C      -4.211305     -5.052587      8.032999
  O      -4.614002     -4.861736      6.853256
  H      -4.202636     -2.529976      0.632903
  H      -6.048948      3.725212      2.775770
  H      -5.088464      0.639213      4.331406
  H      -4.523694     -0.817620      5.937253
  H      -6.361674     -3.451618      6.171317
  H     -10.221711      0.383561      1.974322
  H      -8.692844     -2.751843      1.887935
  H      -6.228691     -5.376224      1.632327
  H      -0.087453     -6.939658      7.068727
  H      -1.457472     -5.347163     13.599530
  H      -3.254398     -5.176662     10.447509
  H      -4.935574     -4.846257      8.838498
  N      -1.858111     -3.832351      4.953916
  N      -1.260632     -2.772250      4.547551
  H      -1.734612     -2.125880      3.901682
  H      -0.240828     -2.723319      4.587979
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.403769026913
  N      -3.599780     -3.524139      3.068039
  C      -3.160979     -4.303797      1.911254
  C      -2.434630     -5.548833      2.357544
  N      -3.216002     -6.224778      3.431475
  C      -4.517146     -6.746655      2.892865
  C      -5.632928     -6.423204      3.870707
  N      -5.532514     -5.049402      4.353635
  Mo     -3.551707     -4.601333      5.002780
  N      -2.476305     -6.149880      6.037558
  C      -1.586661     -6.872678      5.135210
  C      -2.433619     -7.363729      4.000414
  H      -1.131327     -7.744201      5.625959
  H      -0.771193     -6.207545      4.791163
  H      -3.151097     -8.096479      4.391757
  H      -1.845291     -7.842320      3.202782
  H      -6.611993     -6.622662      3.410000
  H      -5.556097     -7.106304      4.737156
  H      -4.696507     -6.289074      1.915662
  H      -4.430240     -7.830442      2.734530
  H      -2.483369     -3.710862      1.274027
  H      -4.023983     -4.569522      1.275715
  H      -1.447937     -5.304885      2.772237
  H      -2.297047     -6.239204      1.509266
  C      -4.116177     -2.307874      2.795374
  C      -4.364441     -1.875575      1.456849
  C      -4.874827     -0.624869      1.164305
  Cl     -5.160163     -0.275629     -0.497085
  C      -5.137434      0.353448      2.175820
  C      -5.672720      1.704721      1.921056
  O      -6.283885      2.058488      0.919884
  C      -5.403809      2.832827      2.942981
  O      -4.535934      2.832746      3.790295
  C      -4.900928     -0.050767      3.480826
  C      -4.438466     -1.338691      3.822684
  C      -4.337018     -1.617485      5.194229
  O      -4.065776     -2.746901      5.703938
  C      -6.550039     -4.137372      4.147591
  C      -6.857316     -3.270919      5.225825
  C      -7.730855     -2.204053      5.098061
  Cl     -7.914054     -1.169029      6.476570
  C      -8.392571     -1.943525      3.873585
  C      -9.250806     -0.773390      3.608367
  O      -9.845772     -0.105186      4.446551
  C      -9.332643     -0.234497      2.163892
  O      -8.432749     -0.323781      1.355012
  C      -8.182021     -2.868739      2.847012
  C      -7.303083     -3.951373      2.940651
  C      -7.118033     -4.716179      1.693172
  O      -7.873845     -4.663245      0.733278
  C      -2.085550     -6.090898      7.338842
  C      -0.824411     -6.582180      7.774129
  C      -0.453052     -6.570203      9.108748
  Cl      1.145184     -7.104988      9.469515
  C      -1.314072     -6.086930     10.138833
  C      -0.994575     -6.151081     11.581649
  O      -0.240871     -6.966992     12.096619
  C      -1.597912     -5.100633     12.539549
  O      -2.103206     -4.052332     12.200670
  C      -2.538564     -5.578798      9.722401
  C      -2.927247     -5.546278      8.371658
  C      -4.201668     -5.044495      8.048685
  O      -4.603316     -4.836811      6.872042
  H      -4.193134     -2.543340      0.617627
  H      -6.051008      3.718558      2.735738
  H      -5.106924      0.636782      4.300020
  H      -4.545749     -0.812272      5.914422
  H      -6.381274     -3.453737      6.184765
  H     -10.247523      0.380536      1.991306
  H      -8.687921     -2.739062      1.890386
  H      -6.203855     -5.341374      1.626742
  H      -0.086975     -6.938009      7.060924
  H      -1.430514     -5.382891     13.606276
  H      -3.240344     -5.191176     10.460171
  H      -4.923028     -4.838367      8.857054
  N      -1.871075     -3.816342      4.975570
  N      -1.273700     -2.750023      4.581620
  H      -1.726989     -2.139037      3.888109
  H      -0.258040     -2.685148      4.670670
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.404951639891
  N      -3.588994     -3.527212      3.052962
  C      -3.128822     -4.305383      1.903833
  C      -2.412965     -5.552026      2.363973
  N      -3.210902     -6.218933      3.431658
  C      -4.512561     -6.728926      2.883189
  C      -5.628709     -6.412836      3.862138
  N      -5.526224     -5.043120      4.359962
  Mo     -3.549173     -4.597763      5.003588
  N      -2.481307     -6.151737      6.042698
  C      -1.595128     -6.880735      5.141846
  C      -2.444429     -7.365830      4.006347
  H      -1.148102     -7.755683      5.634565
  H      -0.772568     -6.224424      4.797892
  H      -3.171510     -8.089571      4.396539
  H      -1.858669     -7.852948      3.211962
  H      -6.607835     -6.604620      3.397983
  H      -5.555597     -7.104253      4.722104
  H      -4.687988     -6.258038      1.911917
  H      -4.428640     -7.810838      2.710017
  H      -2.439074     -3.712215      1.279731
  H      -3.977981     -4.571779      1.250392
  H      -1.429873     -5.311636      2.789124
  H      -2.269252     -6.247191      1.520613
  C      -4.118006     -2.318404      2.771565
  C      -4.360155     -1.893478      1.429387
  C      -4.877395     -0.647838      1.127819
  Cl     -5.162690     -0.311352     -0.536071
  C      -5.150622      0.334791      2.133242
  C      -5.680607      1.686262      1.867870
  O      -6.262765      2.043861      0.850790
  C      -5.435562      2.814869      2.894924
  O      -4.579623      2.822145      3.754583
  C      -4.924886     -0.064559      3.441480
  C      -4.457858     -1.348502      3.792132
  C      -4.362248     -1.618844      5.165664
  O      -4.085492     -2.741945      5.686153
  C      -6.545711     -4.129382      4.162045
  C      -6.863660     -3.280938      5.251061
  C      -7.740377     -2.215120      5.133509
  Cl     -7.937381     -1.201999      6.525725
  C      -8.393976     -1.938332      3.907740
  C      -9.255655     -0.767849      3.653245
  O      -9.860877     -0.115582      4.496382
  C      -9.324746     -0.205090      2.217345
  O      -8.417729     -0.279775      1.414359
  C      -8.171862     -2.846295      2.868877
  C      -7.289673     -3.927117      2.953024
  C      -7.094952     -4.672825      1.695188
  O      -7.841612     -4.601982      0.729252
  C      -2.086972     -6.090782      7.343026
  C      -0.825501     -6.584352      7.775273
  C      -0.452534     -6.578497      9.109408
  Cl      1.145683     -7.116225      9.466340
  C      -1.312069     -6.098749     10.142816
  C      -0.992543     -6.171278     11.585131
  O      -0.237028     -6.988860     12.094968
  C      -1.592520     -5.124537     12.548842
  O      -2.106567     -4.078252     12.216451
  C      -2.535574     -5.585639      9.728709
  C      -2.924595     -5.546826      8.378582
  C      -4.195438     -5.033876      8.058145
  O      -4.595206     -4.811364      6.884102
  H      -4.178287     -2.564294      0.594680
  H      -6.088109      3.694779      2.679589
  H      -5.140898      0.625265      4.256132
  H      -4.581179     -0.810548      5.879526
  H      -6.391194     -3.474352      6.209866
  H     -10.243793      0.403472      2.043726
  H      -8.671369     -2.703915      1.910790
  H      -6.181738     -5.298895      1.627134
  H      -0.089443     -6.938398      7.059582
  H      -1.434279     -5.418185     13.613992
  H      -3.235677     -5.198656     10.468474
  H      -4.914836     -4.827726      8.868436
  N      -1.879532     -3.799295      4.988858
  N      -1.283064     -2.728574      4.603550
  H      -1.710207     -2.150295      3.866622
  H      -0.274137     -2.644465      4.742126
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.405954494720
  N      -3.578324     -3.531972      3.039004
  C      -3.096703     -4.307887      1.897565
  C      -2.391658     -5.555772      2.370538
  N      -3.206480     -6.213393      3.431393
  C      -4.508580     -6.709965      2.872177
  C      -5.625925     -6.402790      3.851219
  N      -5.520611     -5.039014      4.366287
  Mo     -3.548134     -4.595755      5.004171
  N      -2.487732     -6.154336      6.047918
  C      -1.604871     -6.889334      5.148530
  C      -2.456705     -7.368295      4.011386
  H      -1.166228     -7.767959      5.642613
  H      -0.775465     -6.241574      4.805661
  H      -3.193604     -8.082821      4.400044
  H      -1.873627     -7.864013      3.220355
  H      -6.604315     -6.585455      3.381503
  H      -5.558911     -7.104062      4.703542
  H      -4.679732     -6.223903      1.907826
  H      -4.428218     -7.789516      2.682427
  H      -2.395541     -3.714134      1.286611
  H      -3.931564     -4.575250      1.226564
  H      -1.412466     -5.319359      2.806453
  H      -2.241873     -6.255594      1.532097
  C      -4.118779     -2.330831      2.748078
  C      -4.353908     -1.913805      1.401943
  C      -4.877866     -0.673776      1.090441
  Cl     -5.162036     -0.349693     -0.575765
  C      -5.162541      0.312975      2.089312
  C      -5.688577      1.663613      1.812568
  O      -6.243168      2.023350      0.780881
  C      -5.476919      2.791372      2.847355
  O      -4.630418      2.811763      3.716058
  C      -4.948192     -0.080750      3.400910
  C      -4.476642     -1.360446      3.761129
  C      -4.388443     -1.621966      5.136482
  O      -4.107334     -2.737658      5.669260
  C      -6.540079     -4.121776      4.178154
  C      -6.871656     -3.293874      5.278573
  C      -7.751493     -2.229486      5.171345
  Cl     -7.968906     -1.242646      6.578666
  C      -8.393603     -1.933444      3.943436
  C      -9.259447     -0.763372      3.701150
  O      -9.879524     -0.131638      4.548946
  C      -9.317103     -0.175789      2.275014
  O      -8.398605     -0.223907      1.482946
  C      -8.155892     -2.820491      2.890704
  C      -7.270509     -3.899352      2.965419
  C      -7.058870     -4.621254      1.696490
  O      -7.792141     -4.532349      0.722019
  C      -2.089995     -6.091321      7.346712
  C      -0.829035     -6.588476      7.777240
  C      -0.455245     -6.588017      9.110836
  Cl      1.141951     -7.129802      9.465969
  C      -1.313321     -6.109915     10.146652
  C      -0.994113     -6.190536     11.588448
  O      -0.243260     -7.015011     12.094255
  C      -1.595512     -5.151012     12.558635
  O      -2.088398     -4.092192     12.234484
  C      -2.535135     -5.591142      9.734057
  C      -2.923522     -5.546406      8.384213
  C      -4.190417     -5.022213      8.065720
  O      -4.588542     -4.785956      6.894635
  H      -4.160690     -2.588253      0.572742
  H      -6.133410      3.664863      2.618402
  H      -5.174954      0.611798      4.210199
  H      -4.618102     -0.809529      5.842519
  H      -6.405180     -3.500406      6.237594
  H     -10.235340      0.435306      2.106424
  H      -8.645240     -2.662017      1.930041
  H      -6.146469     -5.248652      1.630634
  H      -0.094459     -6.942088      7.059811
  H      -1.415091     -5.441869     13.621008
  H      -3.233545     -5.204007     10.475159
  H      -4.907770     -4.816159      8.878019
  N      -1.887224     -3.781988      5.000639
  N      -1.295879     -2.706792      4.620998
  H      -1.696670     -2.157830      3.847868
  H      -0.296547     -2.599290      4.805887
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.406930596656
  N      -3.562378     -3.535597      3.033909
  C      -3.061084     -4.309120      1.899635
  C      -2.373207     -5.561397      2.384517
  N      -3.207471     -6.208013      3.437111
  C      -4.510146     -6.689001      2.866162
  C      -5.629741     -6.386019      3.844159
  N      -5.520415     -5.025951      4.371685
  Mo     -3.548152     -4.592523      5.007659
  N      -2.494441     -6.157315      6.051905
  C      -1.620506     -6.906418      5.154376
  C      -2.478410     -7.374855      4.019198
  H      -1.195496     -7.789630      5.652441
  H      -0.780620     -6.273570      4.809542
  H      -3.227769     -8.075369      4.409533
  H      -1.904167     -7.881522      3.228652
  H      -6.607059     -6.559294      3.368787
  H      -5.569536     -7.094084      4.691111
  H      -4.675308     -6.189506      1.907635
  H      -4.435334     -7.766666      2.663240
  H      -2.345545     -3.715518      1.305231
  H      -3.882354     -4.572812      1.210599
  H      -1.397926     -5.332123      2.832602
  H      -2.219367     -6.265996      1.550900
  C      -4.112429     -2.341046      2.732840
  C      -4.343688     -1.933951      1.383605
  C      -4.873096     -0.698732      1.061769
  Cl     -5.168148     -0.394443     -0.605937
  C      -5.160825      0.294765      2.052924
  C      -5.679555      1.645429      1.764733
  O      -6.205519      2.008608      0.719249
  C      -5.500057      2.772231      2.806183
  O      -4.670484      2.800350      3.690962
  C      -4.953859     -0.091930      3.368178
  C      -4.481987     -1.368270      3.738526
  C      -4.396870     -1.620665      5.116151
  O      -4.115480     -2.731936      5.657928
  C      -6.538565     -4.105712      4.183619
  C      -6.886590     -3.296447      5.292421
  C      -7.774913     -2.238234      5.193604
  Cl     -8.017764     -1.277762      6.614283
  C      -8.408915     -1.930015      3.964246
  C      -9.286133     -0.766037      3.732898
  O      -9.916783     -0.152319      4.585924
  C      -9.347098     -0.162046      2.313883
  O      -8.429707     -0.196436      1.520100
  C      -8.151759     -2.797443      2.899953
  C      -7.256576     -3.868923      2.966641
  C      -7.023940     -4.566208      1.687471
  O      -7.745956     -4.465228      0.705991
  C      -2.088998     -6.091042      7.348341
  C      -0.826636     -6.590135      7.772366
  C      -0.447736     -6.594756      9.104649
  Cl      1.149659     -7.140858      9.451780
  C      -1.301655     -6.119282     10.145150
  C      -0.977391     -6.204369     11.585254
  O      -0.221701     -7.027895     12.085576
  C      -1.576467     -5.169282     12.561459
  O      -2.088488     -4.117708     12.243410
  C      -2.524165     -5.596922      9.738308
  C      -2.916571     -5.546778      8.390146
  C      -4.180619     -5.013374      8.075757
  O      -4.576573     -4.764017      6.906955
  H      -4.144509     -2.613850      0.560181
  H      -6.166636      3.636374      2.570863
  H      -5.185374      0.605537      4.171929
  H      -4.628719     -0.803328      5.815844
  H      -6.427377     -3.514589      6.252559
  H     -10.273303      0.438000      2.149150
  H      -8.632812     -2.627987      1.936894
  H      -6.104544     -5.183036      1.620857
  H      -0.095977     -6.943249      7.050671
  H      -1.408710     -5.472500     13.622506
  H      -3.218876     -5.210633     10.483331
  H      -4.895434     -4.808123      8.890481
  N      -1.891142     -3.767904      5.023094
  N      -1.300709     -2.689969      4.655858
  H      -1.672843     -2.158183      3.856756
  H      -0.313600     -2.561739      4.888336
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.407815345078
  N      -3.544381     -3.543966      3.019923
  C      -3.023203     -4.317483      1.894236
  C      -2.348302     -5.572214      2.391939
  N      -3.201743     -6.206048      3.437108
  C      -4.503515     -6.671746      2.852662
  C      -5.627558     -6.372133      3.825695
  N      -5.511972     -5.018671      4.371727
  Mo     -3.543324     -4.590734      5.004768
  N      -2.499185     -6.158191      6.054952
  C      -1.631560     -6.920068      5.161761
  C      -2.493606     -7.381801      4.026734
  H      -1.218428     -7.806381      5.664363
  H      -0.782904     -6.299400      4.816450
  H      -3.255309     -8.068541      4.417708
  H      -1.924865     -7.900806      3.240304
  H      -6.602271     -6.532840      3.340519
  H      -5.579200     -7.090063      4.664903
  H      -4.659623     -6.159123      1.899910
  H      -4.434878     -7.747406      2.636450
  H      -2.296781     -3.724298      1.312737
  H      -3.831441     -4.580631      1.189931
  H      -1.377082     -5.347989      2.851106
  H      -2.189478     -6.282641      1.564310
  C      -4.104769     -2.356316      2.707467
  C      -4.331758     -1.958130      1.354584
  C      -4.871766     -0.729783      1.022772
  Cl     -5.173582     -0.442817     -0.646241
  C      -5.170683      0.268406      2.005789
  C      -5.694349      1.614312      1.705378
  O      -6.190436      1.975996      0.644771
  C      -5.551487      2.744096      2.749196
  O      -4.731248      2.790874      3.642140
  C      -4.969112     -0.109946      3.324076
  C      -4.490526     -1.380510      3.704469
  C      -4.409997     -1.621682      5.084238
  O      -4.126020     -2.726030      5.637122
  C      -6.529817     -4.092891      4.197819
  C      -6.894425     -3.313217      5.321566
  C      -7.791272     -2.259945      5.239093
  Cl     -8.060860     -1.339314      6.680681
  C      -8.413900     -1.926133      4.010185
  C      -9.301836     -0.766778      3.796744
  O      -9.949712     -0.181179      4.656347
  C      -9.348718     -0.126302      2.392579
  O      -8.419494     -0.129600      1.611081
  C      -8.135443     -2.762666      2.927245
  C      -7.233230     -3.828276      2.978484
  C      -6.975628     -4.487496      1.684379
  O      -7.681168     -4.363315      0.693659
  C      -2.090629     -6.090012      7.350321
  C      -0.830430     -6.595185      7.774031
  C      -0.451934     -6.603501      9.106437
  Cl      1.142970     -7.156886      9.452956
  C      -1.304461     -6.126413     10.147714
  C      -0.982441     -6.218291     11.587866
  O      -0.229289     -7.045674     12.085833
  C      -1.578255     -5.184628     12.567683
  O      -2.088323     -4.130868     12.253414
  C      -2.523685     -5.596349      9.741184
  C      -2.914738     -5.541480      8.392749
  C      -4.173855     -4.997448      8.078409
  O      -4.565929     -4.737987      6.910284
  H      -4.123342     -2.641543      0.536411
  H      -6.230095      3.595823      2.503327
  H      -5.209486      0.590580      4.122465
  H      -4.649788     -0.798884      5.774974
  H      -6.441532     -3.549718      6.280498
  H     -10.279339      0.467326      2.229629
  H      -8.604528     -2.571862      1.962311
  H      -6.051032     -5.095826      1.616796
  H      -0.101460     -6.950863      7.051813
  H      -1.415165     -5.493929     13.627699
  H      -3.216635     -5.207472     10.486514
  H      -4.887194     -4.790048      8.893892
  N      -1.893586     -3.760325      5.035604
  N      -1.308590     -2.677563      4.671064
  H      -1.659145     -2.163834      3.851098
  H      -0.337274     -2.521624      4.948402
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.408692948117
  N      -3.525637     -3.549021      3.011884
  C      -2.987051     -4.321349      1.893559
  C      -2.329100     -5.580903      2.400595
  N      -3.201210     -6.201872      3.438617
  C      -4.503630     -6.650531      2.842209
  C      -5.631201     -6.352664      3.811382
  N      -5.507165     -5.007096      4.376689
  Mo     -3.540550     -4.587721      5.004245
  N      -2.505484     -6.159149      6.058987
  C      -1.647453     -6.935780      5.168305
  C      -2.515736     -7.387880      4.034023
  H      -1.248234     -7.826155      5.675069
  H      -0.788997     -6.329731      4.821932
  H      -3.290636     -8.058882      4.426506
  H      -1.955463     -7.919884      3.250260
  H      -6.603464     -6.497758      3.316074
  H      -5.595855     -7.081001      4.642148
  H      -4.650816     -6.125338      1.895182
  H      -4.442766     -7.724191      2.613308
  H      -2.248617     -3.729120      1.326308
  H      -3.783444     -4.579182      1.174064
  H      -1.361049     -5.364816      2.869890
  H      -2.168319     -6.296193      1.577630
  C      -4.093230     -2.367496      2.688247
  C      -4.313755     -1.979048      1.331754
  C      -4.864020     -0.758124      0.988711
  Cl     -5.172606     -0.492480     -0.682515
  C      -5.173104      0.245311      1.962806
  C      -5.701143      1.586305      1.650362
  O      -6.166761      1.947597      0.575804
  C      -5.602921      2.716826      2.698511
  O      -4.797781      2.782387      3.604061
  C      -4.977512     -0.124112      3.284953
  C      -4.494180     -1.389156      3.676381
  C      -4.419953     -1.620431      5.058579
  O      -4.134359     -2.718741      5.621426
  C      -6.523661     -4.075794      4.211246
  C      -6.901994     -3.318134      5.344273
  C      -7.808639     -2.271788      5.271412
  Cl     -8.103740     -1.381483      6.726562
  C      -8.423596     -1.922499      4.042881
  C      -9.326921     -0.772058      3.843852
  O      -9.992525     -0.214827      4.708492
  C      -9.374913     -0.104342      2.451775
  O      -8.440942     -0.075228      1.676809
  C      -8.122619     -2.732893      2.945884
  C      -7.210358     -3.790073      2.988362
  C      -6.917689     -4.417051      1.686596
  O      -7.601519     -4.280439      0.682564
  C      -2.091838     -6.091152      7.352435
  C      -0.833539     -6.603745      7.773505
  C      -0.453661     -6.616215      9.105457
  Cl      1.139128     -7.177717      9.449018
  C      -1.302775     -6.137033     10.148580
  C      -0.980671     -6.235388     11.588091
  O      -0.230430     -7.067430     12.082929
  C      -1.571772     -5.203226     12.572707
  O      -2.074363     -4.144394     12.263621
  C      -2.519171     -5.598690      9.744630
  C      -2.910906     -5.538148      8.396575
  C      -4.165124     -4.983189      8.083564
  O      -4.553167     -4.713460      6.916533
  H      -4.095892     -2.666432      0.519370
  H      -6.299513      3.551443      2.444483
  H      -5.226092      0.580413      4.077176
  H      -4.666436     -0.792593      5.741118
  H      -6.452136     -3.565162      6.302160
  H     -10.314276      0.476840      2.294520
  H      -8.580373     -2.527114      1.978679
  H      -5.980619     -5.007522      1.628227
  H      -0.107602     -6.962041      7.049506
  H      -1.406080     -5.516322     13.631181
  H      -3.208934     -5.207177     10.491475
  H      -4.877594     -4.773762      8.899292
  N      -1.893515     -3.751314      5.048684
  N      -1.304275     -2.669597      4.691047
  H      -1.628728     -2.165130      3.854967
  H      -0.348362     -2.497051      5.009010
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.409501909879
  N      -3.503469     -3.554164      3.004758
  C      -2.948383     -4.326553      1.893960
  C      -2.309537     -5.592405      2.409421
  N      -3.200710     -6.199677      3.439644
  C      -4.503189     -6.630998      2.829717
  C      -5.636813     -6.330609      3.791459
  N      -5.501501     -4.994367      4.378406
  Mo     -3.536696     -4.584386      5.001769
  N      -2.512691     -6.159881      6.062400
  C      -1.666206     -6.954404      5.175205
  C      -2.540653     -7.395981      4.042377
  H      -1.282578     -7.848536      5.687340
  H      -0.797446     -6.364391      4.827426
  H      -3.329986     -8.048620      4.437207
  H      -1.990253     -7.943088      3.262047
  H      -6.604539     -6.455320      3.281726
  H      -5.620337     -7.069948      4.612965
  H      -4.637785     -6.095956      1.886606
  H      -4.450968     -7.703099      2.590961
  H      -2.197288     -3.736330      1.341523
  H      -3.733301     -4.576541      1.159474
  H      -1.344503     -5.385871      2.888728
  H      -2.147986     -6.312292      1.590758
  C      -4.075873     -2.377509      2.669760
  C      -4.292488     -1.999314      1.310023
  C      -4.857068     -0.787426      0.956317
  Cl     -5.178171     -0.546661     -0.716410
  C      -5.176463      0.221172      1.920792
  C      -5.716259      1.554146      1.596955
  O      -6.156704      1.911995      0.510541
  C      -5.671589      2.684909      2.648374
  O      -4.872111      2.781966      3.556286
  C      -4.981144     -0.137261      3.246472
  C      -4.489762     -1.395206      3.648743
  C      -4.419882     -1.615168      5.033383
  O      -4.134568     -2.707888      5.605554
  C      -6.518959     -4.058347      4.225037
  C      -6.913766     -3.328566      5.368911
  C      -7.832546     -2.290815      5.306345
  Cl     -8.153663     -1.433592      6.775472
  C      -8.438619     -1.923522      4.078876
  C      -9.358480     -0.783272      3.894922
  O     -10.044137     -0.258244      4.763680
  C      -9.401767     -0.081443      2.518644
  O      -8.460290     -0.016801      1.755387
  C      -8.111462     -2.701800      2.965939
  C      -7.186203     -3.747249      2.998888
  C      -6.844046     -4.331111      1.690800
  O      -7.500422     -4.186108      0.669974
  C      -2.094598     -6.093924      7.354144
  C      -0.840272     -6.618206      7.773216
  C      -0.458893     -6.632994      9.104724
  Cl      1.130112     -7.207005      9.446080
  C      -1.302530     -6.146314     10.148604
  C      -0.980742     -6.248852     11.587670
  O      -0.237190     -7.087413     12.081814
  C      -1.564165     -5.214055     12.574718
  O      -2.058363     -4.150622     12.267964
  C      -2.514247     -5.596445      9.746667
  C      -2.907061     -5.531551      8.398919
  C      -4.155007     -4.963767      8.086459
  O      -4.538116     -4.686502      6.919363
  H      -4.066674     -2.690143      0.502811
  H      -6.382650      3.501908      2.378151
  H      -5.236906      0.571403      4.032631
  H      -4.671473     -0.781793      5.707454
  H      -6.467255     -3.587256      6.325368
  H     -10.349327      0.487069      2.364766
  H      -8.554379     -2.476894      1.995989
  H      -5.886608     -4.889658      1.649113
  H      -0.118672     -6.982924      7.048086
  H      -1.403008     -5.531650     13.632511
  H      -3.199242     -5.198200     10.494340
  H      -4.866714     -4.748326      8.901203
  N      -1.888398     -3.748796      5.060270
  N      -1.291232     -2.670956      4.707103
  H      -1.593324     -2.171116      3.860462
  H      -0.350841     -2.484782      5.061054
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.410238483879
  N      -3.475035     -3.552945      2.998809
  C      -2.903278     -4.325860      1.895614
  C      -2.285801     -5.599513      2.418074
  N      -3.196616     -6.195808      3.437854
  C      -4.498533     -6.611355      2.814332
  C      -5.637733     -6.307791      3.769006
  N      -5.493410     -4.979330      4.373256
  Mo     -3.528639     -4.578756      4.996677
  N      -2.518648     -6.160909      6.063808
  C      -1.682132     -6.971098      5.180427
  C      -2.560364     -7.401700      4.046718
  H      -1.313962     -7.869113      5.697065
  H      -0.803272     -6.395860      4.833507
  H      -3.362947     -8.038042      4.441521
  H      -2.017998     -7.961267      3.269551
  H      -6.600862     -6.414717      3.246906
  H      -5.637588     -7.055952      4.582533
  H      -4.620318     -6.069835      1.873330
  H      -4.453635     -7.682335      2.569008
  H      -2.137821     -3.738632      1.359968
  H      -3.675397     -4.566386      1.144821
  H      -1.324540     -5.403974      2.909226
  H      -2.122652     -6.321673      1.601799
  C      -4.049147     -2.379660      2.653347
  C      -4.256480     -2.008207      1.290597
  C      -4.833588     -0.804612      0.927314
  Cl     -5.155368     -0.582050     -0.748034
  C      -5.169414      0.205568      1.883785
  C      -5.722552      1.530215      1.550675
  O      -6.133312      1.887812      0.452508
  C      -5.728789      2.658881      2.605036
  O      -4.957099      2.770086      3.535337
  C      -4.977124     -0.144198      3.212643
  C      -4.476947     -1.395117      3.624147
  C      -4.413697     -1.607128      5.010618
  O      -4.128692     -2.696050      5.589262
  C      -6.514823     -4.042274      4.231608
  C      -6.910559     -3.328878      5.384249
  C      -7.838246     -2.297517      5.333768
  Cl     -8.159882     -1.455875      6.811647
  C      -8.451384     -1.923267      4.112399
  C      -9.384523     -0.790960      3.943982
  O     -10.073679     -0.284404      4.820692
  C      -9.439361     -0.071234      2.576992
  O      -8.500813      0.014880      1.812540
  C      -8.120096     -2.684690      2.988871
  C      -7.184742     -3.721084      3.009721
  C      -6.830978     -4.286927      1.697713
  O      -7.486497     -4.146995      0.675745
  C      -2.099461     -6.097820      7.355108
  C      -0.850120     -6.633876      7.774606
  C      -0.469332     -6.650592      9.106227
  Cl      1.114871     -7.238102      9.448212
  C      -1.308600     -6.155293     10.149437
  C      -0.988863     -6.260091     11.588660
  O      -0.253969     -7.105494     12.084289
  C      -1.565778     -5.221354     12.575793
  O      -2.043309     -4.150179     12.269563
  C      -2.514859     -5.593963      9.747013
  C      -2.906540     -5.525626      8.399031
  C      -4.147380     -4.944295      8.084560
  O      -4.523181     -4.661249      6.916410
  H      -4.018497     -2.699319      0.487187
  H      -6.476394      3.444299      2.339940
  H      -5.243093      0.566559      3.993591
  H      -4.671016     -0.770696      5.678780
  H      -6.456885     -3.591622      6.336089
  H     -10.392890      0.490286      2.434770
  H      -8.566546     -2.452859      2.022044
  H      -5.863905     -4.828177      1.659285
  H      -0.131718     -7.005526      7.049833
  H      -1.402537     -5.538288     13.633464
  H      -3.196084     -5.188223     10.494119
  H      -4.859791     -4.720673      8.896406
  N      -1.878027     -3.748318      5.069854
  N      -1.269592     -2.676003      4.722340
  H      -1.554212     -2.174489      3.870774
  H      -0.344355     -2.478772      5.108839
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.410963400132
  N      -3.445326     -3.547548      2.997827
  C      -2.856712     -4.320274      1.902247
  C      -2.262366     -5.602625      2.430136
  N      -3.193360     -6.188994      3.437551
  C      -4.494993     -6.586526      2.800300
  C      -5.637820     -6.282924      3.750412
  N      -5.484427     -4.962208      4.370371
  Mo     -3.519056     -4.571647      4.994966
  N      -2.523361     -6.163481      6.066262
  C      -1.698506     -6.988661      5.185119
  C      -2.581225     -7.405501      4.049793
  H      -1.346933     -7.891798      5.704426
  H      -0.808875     -6.429429      4.839661
  H      -3.396771     -8.025749      4.443625
  H      -2.047687     -7.976095      3.274434
  H      -6.596984     -6.372794      3.218450
  H      -5.651710     -7.040061      4.555367
  H      -4.605191     -6.036645      1.862517
  H      -4.457176     -7.655798      2.546492
  H      -2.075910     -3.736404      1.385261
  H      -3.614921     -4.550680      1.134348
  H      -1.305100     -5.419980      2.933733
  H      -2.098094     -6.325376      1.614600
  C      -4.022400     -2.378913      2.641775
  C      -4.213341     -2.012042      1.275808
  C      -4.804320     -0.818442      0.901740
  Cl     -5.107878     -0.607680     -0.778901
  C      -5.169740      0.188421      1.850665
  C      -5.742559      1.501734      1.506668
  O      -6.124291      1.856505      0.396898
  C      -5.822822      2.622301      2.566047
  O      -5.064781      2.772560      3.502203
  C      -4.985039     -0.153938      3.183091
  C      -4.470036     -1.395303      3.604068
  C      -4.413204     -1.600401      4.992194
  O      -4.123455     -2.684724      5.576724
  C      -6.507780     -4.023871      4.236066
  C      -6.897400     -3.316946      5.394170
  C      -7.829524     -2.288984      5.353151
  Cl     -8.144433     -1.453800      6.836110
  C      -8.453054     -1.913462      4.138057
  C      -9.396400     -0.787157      3.983373
  O     -10.086741     -0.295004      4.867238
  C      -9.465289     -0.056281      2.623256
  O      -8.530705      0.047941      1.856306
  C      -8.126145     -2.667713      3.007993
  C      -7.186029     -3.700220      3.019028
  C      -6.840786     -4.265661      1.703965
  O      -7.506405     -4.131963      0.687829
  C      -2.102740     -6.104365      7.356996
  C      -0.858452     -6.652891      7.775937
  C      -0.477602     -6.673638      9.107308
  Cl      1.101048     -7.276812      9.448974
  C      -1.311595     -6.170634     10.151108
  C      -0.992691     -6.279008     11.590114
  O      -0.263646     -7.129858     12.085172
  C      -1.559095     -5.235071     12.577857
  O      -2.027672     -4.159621     12.272768
  C      -2.512328     -5.596991      9.749107
  C      -2.903209     -5.523759      8.401276
  C      -4.136615     -4.927228      8.085813
  O      -4.505732     -4.637307      6.917401
  H      -3.952940     -2.699395      0.476113
  H      -6.583346      3.385741      2.275200
  H      -5.268496      0.556055      3.958540
  H      -4.678126     -0.762519      5.655622
  H      -6.436031     -3.580609      6.341821
  H     -10.425267      0.496830      2.491503
  H      -8.582662     -2.435627      2.045904
  H      -5.871308     -4.802532      1.660442
  H      -0.143901     -7.031206      7.050826
  H      -1.401323     -5.555773     13.635276
  H      -3.189279     -5.184554     10.496417
  H      -4.848866     -4.695151      8.895398
  N      -1.867369     -3.746397      5.083173
  N      -1.245131     -2.680822      4.744486
  H      -1.514479     -2.173377      3.891239
  H      -0.335121     -2.475533      5.161985
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.411772771582
  N      -3.418803     -3.546833      2.995138
  C      -2.814641     -4.322162      1.909168
  C      -2.242321     -5.611843      2.444668
  N      -3.192991     -6.184856      3.440305
  C      -4.493490     -6.560421      2.787740
  C      -5.640129     -6.257230      3.732230
  N      -5.474709     -4.945621      4.369847
  Mo     -3.509785     -4.564654      4.994732
  N      -2.529800     -6.167033      6.070869
  C      -1.719731     -7.009995      5.192282
  C      -2.608050     -7.411952      4.056907
  H      -1.386266     -7.918498      5.714239
  H      -0.818783     -6.469340      4.846850
  H      -3.437298     -8.013466      4.451073
  H      -2.085044     -7.995854      3.284223
  H      -6.594470     -6.327879      3.189555
  H      -5.671630     -7.024362      4.527084
  H      -4.590128     -5.999011      1.854829
  H      -4.463749     -7.627301      2.522563
  H      -2.019335     -3.743455      1.408707
  H      -3.559715     -4.545008      1.126348
  H      -1.288508     -5.442142      2.958918
  H      -2.078531     -6.336504      1.630691
  C      -4.000875     -2.384407      2.626487
  C      -4.173429     -2.021709      1.256876
  C      -4.780662     -0.840110      0.870739
  Cl     -5.054148     -0.635609     -0.816069
  C      -5.186987      0.159124      1.811192
  C      -5.790250      1.455242      1.454253
  O      -6.134358      1.807725      0.331329
  C      -5.962381      2.562166      2.515869
  O      -5.238851      2.749587      3.472609
  C      -5.009014     -0.173848      3.146846
  C      -4.471177     -1.401515      3.578556
  C      -4.415230     -1.594619      4.968366
  O      -4.116140     -2.670621      5.561978
  C      -6.496389     -4.002964      4.245552
  C      -6.893384     -3.313982      5.411737
  C      -7.829221     -2.288925      5.380059
  Cl     -8.158413     -1.478387      6.873599
  C      -8.445873     -1.897325      4.166939
  C      -9.397603     -0.776441      4.024788
  O     -10.107490     -0.312434      4.908303
  C      -9.451451     -0.015697      2.681261
  O      -8.503335      0.117878      1.934875
  C      -8.105778     -2.628985      3.026013
  C      -7.163635     -3.659414      3.027431
  C      -6.803651     -4.199658      1.703959
  O      -7.465398     -4.055234      0.686987
  C      -2.106394     -6.111750      7.360293
  C      -0.869744     -6.678395      7.778527
  C      -0.487365     -6.703134      9.109048
  Cl      1.082620     -7.329294      9.450098
  C      -1.312276     -6.186662     10.153819
  C      -0.993232     -6.298759     11.592397
  O      -0.274360     -7.158571     12.086866
  C      -1.543358     -5.246286     12.579923
  O      -1.997695     -4.164623     12.275218
  C      -2.504809     -5.595428      9.752534
  C      -2.896001     -5.517765      8.405182
  C      -4.120072     -4.901589      8.090183
  O      -4.485262     -4.605949      6.922000
  H      -3.884208     -2.702494      0.461598
  H      -6.755881      3.283811      2.207343
  H      -5.313733      0.534323      3.915870
  H      -4.688230     -0.753658      5.624773
  H      -6.438494     -3.590391      6.358679
  H     -10.417037      0.526068      2.543345
  H      -8.555549     -2.381093      2.064570
  H      -5.829408     -4.729234      1.658037
  H      -0.161994     -7.068413      7.052919
  H      -1.393015     -5.570897     13.637291
  H      -3.174649     -5.172159     10.500160
  H      -4.828456     -4.656791      8.899420
  N      -1.857857     -3.747521      5.095539
  N      -1.223058     -2.689041      4.761453
  H      -1.481525     -2.178868      3.906635
  H      -0.326966     -2.476154      5.203980
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.412636913897
  N      -3.395074     -3.545056      2.991572
  C      -2.777086     -4.323816      1.915794
  C      -2.224244     -5.619700      2.458160
  N      -3.191392     -6.181417      3.442480
  C      -4.489413     -6.537093      2.775538
  C      -5.640554     -6.236387      3.714163
  N      -5.465969     -4.933380      4.368469
  Mo     -3.501396     -4.556964      4.993449
  N      -2.537428     -6.171350      6.075527
  C      -1.740323     -7.029620      5.199646
  C      -2.631363     -7.416955      4.062937
  H      -1.423757     -7.943556      5.722751
  H      -0.828954     -6.505893      4.855913
  H      -3.472784     -8.002070      4.455986
  H      -2.116606     -8.012218      3.293355
  H      -6.590330     -6.291332      3.162012
  H      -5.689067     -7.012745      4.499051
  H      -4.573281     -5.963696      1.848819
  H      -4.464974     -7.601357      2.498249
  H      -1.967871     -3.751517      1.430496
  H      -3.510232     -4.539684      1.120009
  H      -1.273433     -5.462102      2.981309
  H      -2.060926     -6.344905      1.644350
  C      -3.977981     -2.387037      2.610762
  C      -4.129724     -2.026048      1.237799
  C      -4.748732     -0.854450      0.840352
  Cl     -4.988287     -0.650458     -0.851783
  C      -5.199526      0.133545      1.772496
  C      -5.838383      1.408905      1.402010
  O      -6.136172      1.763307      0.266478
  C      -6.119345      2.491307      2.463668
  O      -5.447272      2.712476      3.450482
  C      -5.030833     -0.191605      3.110835
  C      -4.470015     -1.405280      3.552679
  C      -4.414716     -1.586877      4.943859
  O      -4.104890     -2.653835      5.547067
  C      -6.486802     -3.988662      4.255646
  C      -6.892243     -3.318900      5.430188
  C      -7.828913     -2.294629      5.409217
  Cl     -8.172850     -1.510873      6.913803
  C      -8.434455     -1.881713      4.198003
  C      -9.391715     -0.763957      4.069712
  O     -10.119884     -0.327946      4.952488
  C      -9.424624      0.030931      2.747009
  O      -8.460392      0.191300      2.026162
  C      -8.080900     -2.589637      3.046293
  C      -7.141224     -3.622297      3.036977
  C      -6.772540     -4.137415      1.703412
  O      -7.431021     -3.969675      0.688309
  C      -2.112587     -6.120176      7.363744
  C      -0.886183     -6.708962      7.783153
  C      -0.502448     -6.736667      9.112712
  Cl      1.056286     -7.390161      9.454630
  C      -1.316211     -6.201429     10.157469
  C      -0.998084     -6.315607     11.596001
  O      -0.294758     -7.187131     12.092324
  C      -1.529921     -5.251667     12.580576
  O      -1.965042     -4.162790     12.273581
  C      -2.497627     -5.588813      9.755270
  C      -2.888804     -5.508322      8.408180
  C      -4.101856     -4.870370      8.093580
  O      -4.465498     -4.571936      6.925600
  H      -3.812178     -2.699113      0.447110
  H      -6.946710      3.162840      2.132007
  H      -5.358047      0.513544      3.873293
  H      -4.697339     -0.743575      5.593438
  H      -6.445106     -3.610367      6.376380
  H     -10.391912      0.567432      2.601434
  H      -8.521228     -2.321275      2.085772
  H      -5.799094     -4.668948      1.648329
  H      -0.186683     -7.114561      7.058030
  H      -1.389334     -5.578560     13.638669
  H      -3.158585     -5.150783     10.502303
  H      -4.803754     -4.609390      8.903482
  N      -1.847698     -3.748674      5.102705
  N      -1.198200     -2.699415      4.769599
  H      -1.451239     -2.185630      3.915664
  H      -0.311305     -2.483457      5.228203
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.413454888658
  N      -3.371738     -3.542865      2.989946
  C      -2.738959     -4.323550      1.923806
  C      -2.205768     -5.625592      2.471778
  N      -3.190408     -6.176220      3.444001
  C      -4.485664     -6.511216      2.762448
  C      -5.640916     -6.213023      3.695521
  N      -5.458135     -4.919230      4.366888
  Mo     -3.493256     -4.549385      4.993009
  N      -2.545254     -6.176406      6.079673
  C      -1.761815     -7.049702      5.206316
  C      -2.655853     -7.420944      4.066833
  H      -1.463605     -7.969278      5.730333
  H      -0.839320     -6.543985      4.865364
  H      -3.509617     -7.989686      4.457483
  H      -2.149646     -8.026266      3.299397
  H      -6.586639     -6.252695      3.135079
  H      -5.705223     -6.998306      4.470230
  H      -4.557029     -5.924261      1.843377
  H      -4.467288     -7.572168      2.471432
  H      -1.916345     -3.756658      1.454894
  H      -3.459531     -4.532020      1.114871
  H      -1.258632     -5.479963      3.004723
  H      -2.042086     -6.350984      1.658004
  C      -3.956366     -2.389649      2.597534
  C      -4.091379     -2.032340      1.221766
  C      -4.721022     -0.870176      0.813193
  Cl     -4.935698     -0.671425     -0.882862
  C      -5.205981      0.110186      1.736288
  C      -5.871150      1.368331      1.352295
  O      -6.123116      1.729096      0.207655
  C      -6.251158      2.422549      2.409770
  O      -5.632194      2.669046      3.425199
  C      -5.046658     -0.207353      3.077395
  C      -4.468452     -1.408864      3.529454
  C      -4.414498     -1.579854      4.922040
  O      -4.093639     -2.638336      5.534028
  C      -6.476794     -3.971126      4.263192
  C      -6.890059     -3.319439      5.444829
  C      -7.830059     -2.298192      5.434732
  Cl     -8.188377     -1.541056      6.949477
  C      -8.428585     -1.867831      4.226121
  C      -9.396390     -0.757439      4.112067
  O     -10.140018     -0.350259      4.995548
  C      -9.423356      0.066076      2.808027
  O      -8.450313      0.255771      2.105760
  C      -8.061193     -2.553057      3.064958
  C      -7.119916     -3.584274      3.045252
  C      -6.741290     -4.075074      1.703872
  O      -7.396154     -3.888123      0.690020
  C      -2.118665     -6.129136      7.366939
  C      -0.901777     -6.737805      7.787414
  C      -0.516694     -6.768138      9.116210
  Cl      1.031106     -7.447036      9.458447
  C      -1.319743     -6.215764     10.160905
  C      -1.001611     -6.331236     11.599277
  O      -0.310600     -7.211910     12.096872
  C      -1.514469     -5.255987     12.581269
  O      -1.930265     -4.160185     12.271933
  C      -2.490817     -5.584185      9.758026
  C      -2.882201     -5.501149      8.411115
  C      -4.084412     -4.843570      8.096974
  O      -4.446238     -4.542197      6.928998
  H      -3.751029     -2.700274      0.436397
  H      -7.102048      3.049816      2.052346
  H      -5.392159      0.496340      3.832990
  H      -4.705461     -0.734208      5.564997
  H      -6.448118     -3.624204      6.389436
  H     -10.395535      0.592501      2.659605
  H      -8.494222     -2.267691      2.105917
  H      -5.767013     -4.604537      1.641394
  H      -0.210049     -7.157416      7.062838
  H      -1.378462     -5.582499     13.640109
  H      -3.143276     -5.132766     10.504533
  H      -4.779684     -4.568165      8.907823
  N      -1.836901     -3.750829      5.112886
  N      -1.171860     -2.711030      4.782159
  H      -1.418853     -2.191354      3.930285
  H      -0.293435     -2.494464      5.256088
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.414247339446
  N      -3.354348     -3.539341      2.988609
  C      -2.705520     -4.319927      1.931733
  C      -2.188510     -5.626823      2.484269
  N      -3.188906     -6.169662      3.444231
  C      -4.480341     -6.487327      2.749239
  C      -5.639654     -6.194685      3.677871
  N      -5.454060     -4.909492      4.365379
  Mo     -3.487989     -4.541165      4.991910
  N      -2.554110     -6.181197      6.082523
  C      -1.782421     -7.066774      5.211557
  C      -2.677401     -7.422469      4.068127
  H      -1.501210     -7.991811      5.735403
  H      -0.849691     -6.577252      4.874701
  H      -3.542194     -7.977367      4.454794
  H      -2.177657     -8.035404      3.302497
  H      -6.582497     -6.223562      3.111354
  H      -5.716224     -6.988464      4.442778
  H      -4.542588     -5.885212      1.839738
  H      -4.465298     -7.544197      2.442881
  H      -1.871027     -3.756865      1.479419
  H      -3.413163     -4.522031      1.110285
  H      -1.245679     -5.490849      3.027147
  H      -2.022212     -6.351391      1.670073
  C      -3.938256     -2.389315      2.586474
  C      -4.060655     -2.036050      1.208507
  C      -4.693350     -0.878685      0.790716
  Cl     -4.891660     -0.686797     -0.907969
  C      -5.195891      0.100239      1.706141
  C      -5.868692      1.351401      1.310777
  O      -6.072634      1.723977      0.160307
  C      -6.322735      2.381240      2.361588
  O      -5.752417      2.637835      3.402998
  C      -5.046915     -0.212053      3.049640
  C      -4.462882     -1.407398      3.510152
  C      -4.410890     -1.570443      4.903891
  O      -4.080418     -2.622017      5.523235
  C      -6.473909     -3.962144      4.269506
  C      -6.894121     -3.326141      5.456678
  C      -7.841376     -2.311774      5.457719
  Cl     -8.210284     -1.577125      6.980591
  C      -8.439504     -1.870811      4.252225
  C      -9.422315     -0.772203      4.151719
  O     -10.176298     -0.392190      5.038306
  C      -9.455007      0.074728      2.864240
  O      -8.478773      0.294364      2.175275
  C      -8.059524     -2.536637      3.083728
  C      -7.111608     -3.561914      3.054206
  C      -6.725552     -4.031837      1.707095
  O      -7.378766     -3.829378      0.695182
  C      -2.125892     -6.136981      7.368870
  C      -0.919241     -6.765818      7.791168
  C      -0.532201     -6.796931      9.119162
  Cl      1.003969     -7.501434      9.461592
  C      -1.323331     -6.225036     10.162993
  C      -1.004332     -6.339349     11.601179
  O      -0.328079     -7.229855     12.101729
  C      -1.498748     -5.252324     12.579409
  O      -1.894155     -4.150035     12.266164
  C      -2.483555     -5.574969      9.758970
  C      -2.876091     -5.491411      8.412167
  C      -4.067702     -4.815894      8.098924
  O      -4.430135     -4.514055      6.930925
  H      -3.706960     -2.702841      0.428223
  H      -7.182514      2.980246      1.979174
  H      -5.401570      0.493795      3.798897
  H      -4.708088     -0.722672      5.541211
  H      -6.450947     -3.638708      6.398499
  H     -10.433603      0.588309      2.715810
  H      -8.488734     -2.239007      2.126650
  H      -5.749279     -4.555500      1.636056
  H      -0.236044     -7.200998      7.067744
  H      -1.368335     -5.577113     13.639427
  H      -3.126599     -5.108759     10.504529
  H      -4.754127     -4.525524      8.912071
  N      -1.827296     -3.752746      5.120102
  N      -1.145943     -2.723521      4.789024
  H      -1.390112     -2.195287      3.941940
  H      -0.274261     -2.507485      5.275145
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.414950116879
  N      -3.329976     -3.532956      2.988312
  C      -2.657055     -4.310441      1.942849
  C      -2.163320     -5.624914      2.499413
  N      -3.185492     -6.158186      3.442802
  C      -4.473824     -6.454763      2.732304
  C      -5.637335     -6.167910      3.657487
  N      -5.447324     -4.894002      4.365018
  Mo     -3.480232     -4.531459      4.990492
  N      -2.562082     -6.183920      6.084618
  C      -1.805394     -7.084164      5.215430
  C      -2.702403     -7.421405      4.067968
  H      -1.544973     -8.014851      5.740161
  H      -0.861125     -6.614421      4.882564
  H      -3.580271     -7.958683      4.450183
  H      -2.211704     -8.043466      3.303733
  H      -6.576125     -6.181561      3.083785
  H      -5.726125     -6.972120      4.410278
  H      -4.525980     -5.836381      1.833016
  H      -4.464357     -7.506451      2.408528
  H      -1.808710     -3.748914      1.514939
  H      -3.344611     -4.503602      1.102774
  H      -1.227931     -5.501486      3.057743
  H      -1.992254     -6.349166      1.685937
  C      -3.917499     -2.388524      2.575097
  C      -4.022512     -2.038420      1.195258
  C      -4.667641     -0.892130      0.765332
  Cl     -4.841230     -0.710645     -0.937678
  C      -5.201007      0.079567      1.671400
  C      -5.888353      1.319345      1.265053
  O      -6.052999      1.702408      0.111376
  C      -6.423701      2.319077      2.306604
  O      -5.901513      2.591869      3.369128
  C      -5.061661     -0.225711      3.018300
  C      -4.463703     -1.409566      3.489381
  C      -4.414525     -1.563252      4.884693
  O      -4.071241     -2.606399      5.511297
  C      -6.469765     -3.946037      4.279169
  C      -6.887300     -3.320575      5.472048
  C      -7.838502     -2.309497      5.483185
  Cl     -8.203963     -1.586027      7.011744
  C      -8.441357     -1.861904      4.282365
  C      -9.430608     -0.768043      4.193180
  O     -10.187106     -0.402971      5.083843
  C      -9.469544      0.093195      2.915590
  O      -8.493439      0.329877      2.232335
  C      -8.061247     -2.515752      3.107174
  C      -7.110057     -3.537732      3.068491
  C      -6.722313     -4.000001      1.720118
  O      -7.373455     -3.794294      0.707208
  C      -2.131946     -6.144380      7.370062
  C      -0.935239     -6.792379      7.792720
  C      -0.547501     -6.826843      9.120336
  Cl      0.977304     -7.556128      9.462361
  C      -1.328030     -6.239686     10.163735
  C      -1.009378     -6.355921     11.601653
  O      -0.345729     -7.255167     12.103624
  C      -1.487492     -5.260468     12.578858
  O      -1.864074     -4.151919     12.264351
  C      -2.477964     -5.571991      9.759747
  C      -2.870861     -5.484625      8.413015
  C      -4.052125     -4.791697      8.100119
  O      -4.411640     -4.486857      6.931858
  H      -3.646010     -2.700093      0.421278
  H      -7.291483      2.886311      1.896198
  H      -5.433943      0.479138      3.760253
  H      -4.721016     -0.713917      5.515528
  H      -6.437417     -3.636999      6.409247
  H     -10.451953      0.599830      2.769502
  H      -8.492423     -2.210870      2.153131
  H      -5.745452     -4.522334      1.650593
  H      -0.259951     -7.240564      7.069802
  H      -1.361819     -5.585669     13.639296
  H      -3.112719     -5.094004     10.505016
  H      -4.732722     -4.488599      8.913498
  N      -1.816216     -3.753288      5.130612
  N      -1.115657     -2.737164      4.803094
  H      -1.350310     -2.198128      3.960041
  H      -0.252422     -2.524524      5.305644
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.415568485009
  N      -3.321474     -3.527992      2.982812
  C      -2.623713     -4.298032      1.947421
  C      -2.139960     -5.614585      2.507567
  N      -3.177294     -6.146142      3.437019
  C      -4.461142     -6.431867      2.715331
  C      -5.627451     -6.159356      3.641055
  N      -5.446681     -4.892730      4.363031
  Mo     -3.478312     -4.523246      4.985551
  N      -2.568926     -6.184917      6.083356
  C      -1.817673     -7.090839      5.216631
  C      -2.711127     -7.415835      4.061790
  H      -1.571577     -8.026049      5.740512
  H      -0.865057     -6.632693      4.891237
  H      -3.597211     -7.945774      4.435508
  H      -2.220879     -8.039972      3.298876
  H      -6.566211     -6.172714      3.066926
  H      -5.714742     -6.972256      4.385026
  H      -4.512921     -5.795305      1.828722
  H      -4.450415     -7.477227      2.372308
  H      -1.768602     -3.732100      1.539162
  H      -3.293158     -4.490075      1.093036
  H      -1.212586     -5.495156      3.079843
  H      -1.959421     -6.338340      1.695777
  C      -3.911006     -2.387381      2.562172
  C      -4.003326     -2.040419      1.181050
  C      -4.643765     -0.895165      0.741680
  Cl     -4.795946     -0.721065     -0.964685
  C      -5.180799      0.080756      1.641898
  C      -5.841996      1.332844      1.229102
  O      -5.966245      1.728104      0.074036
  C      -6.388990      2.332916      2.265585
  O      -5.888335      2.591918      3.341830
  C      -5.058371     -0.224205      2.991544
  C      -4.468982     -1.409274      3.470343
  C      -4.425677     -1.559439      4.866615
  O      -4.069489     -2.595741      5.498655
  C      -6.477187     -3.950924      4.287279
  C      -6.885994     -3.333166      5.486820
  C      -7.845470     -2.330308      5.514140
  Cl     -8.197556     -1.615380      7.048835
  C      -8.467465     -1.884454      4.321782
  C      -9.466213     -0.798562      4.247720
  O     -10.211706     -0.440722      5.150672
  C      -9.538176      0.058939      2.969230
  O      -8.577153      0.300899      2.267774
  C      -8.095624     -2.530647      3.140044
  C      -7.134879     -3.543396      3.086303
  C      -6.758547     -4.000585      1.735601
  O      -7.415524     -3.793144      0.726031
  C      -2.139573     -6.145937      7.368863
  C      -0.951364     -6.807487      7.795412
  C      -0.565472     -6.842203      9.123632
  Cl      0.949178     -7.590658      9.468878
  C      -1.339685     -6.241430     10.163884
  C      -1.023912     -6.357418     11.602272
  O      -0.369167     -7.261699     12.107077
  C      -1.487773     -5.252669     12.576286
  O      -1.846004     -4.139149     12.257908
  C      -2.480700     -5.561373      9.756711
  C      -2.872143     -5.473924      8.409055
  C      -4.046463     -4.770993      8.095098
  O      -4.406680     -4.468222      6.926575
  H      -3.617899     -2.704471      0.413397
  H      -7.231600      2.920655      1.834236
  H      -5.434340      0.485921      3.727130
  H      -4.740574     -0.709578      5.492502
  H      -6.418314     -3.648690      6.415512
  H     -10.525942      0.558570      2.837817
  H      -8.538787     -2.224820      2.191853
  H      -5.782993     -4.522230      1.658674
  H      -0.281020     -7.267394      7.075337
  H      -1.364412     -5.574679     13.637851
  H      -3.110460     -5.073395     10.499736
  H      -4.720677     -4.458018      8.910062
  N      -1.811238     -3.751003      5.130850
  N      -1.094098     -2.747539      4.801489
  H      -1.321934     -2.197213      3.963675
  H      -0.236039     -2.538445      5.314865
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.416132739809
  N      -3.299373     -3.526394      2.981027
  C      -2.578960     -4.293997      1.959081
  C      -2.115291     -5.615530      2.525039
  N      -3.172346     -6.135308      3.437842
  C      -4.450591     -6.397515      2.699272
  C      -5.620991     -6.134901      3.622048
  N      -5.439368     -4.876871      4.359819
  Mo     -3.470025     -4.514666      4.985319
  N      -2.576772     -6.187462      6.085268
  C      -1.839791     -7.107833      5.221506
  C      -2.733230     -7.414847      4.062235
  H      -1.614986     -8.047787      5.746740
  H      -0.876283     -6.669680      4.900761
  H      -3.630838     -7.928962      4.430346
  H      -2.250413     -8.045960      3.300345
  H      -6.556770     -6.140427      3.043471
  H      -5.713662     -6.956312      4.355838
  H      -4.491590     -5.742449      1.825232
  H      -4.444105     -7.436199      2.336092
  H      -1.713146     -3.728790      1.573251
  H      -3.229030     -4.482222      1.088969
  H      -1.195840     -5.506758      3.111755
  H      -1.930505     -6.340968      1.715740
  C      -3.893703     -2.392281      2.549152
  C      -3.968938     -2.046696      1.166544
  C      -4.618028     -0.910464      0.716573
  Cl     -4.742968     -0.735862     -0.992111
  C      -5.187093      0.055468      1.607476
  C      -5.860199      1.296318      1.181279
  O      -5.957372      1.693034      0.023971
  C      -6.465212      2.278781      2.202218
  O      -6.007178      2.546230      3.295219
  C      -5.077005     -0.244647      2.959039
  C      -4.473819     -1.418335      3.447882
  C      -4.430104     -1.557010      4.845098
  O      -4.059550     -2.582728      5.485122
  C      -6.469292     -3.933456      4.294142
  C      -6.879724     -3.331090      5.501475
  C      -7.844693     -2.334204      5.541844
  Cl     -8.202897     -1.642839      7.085716
  C      -8.470898     -1.878338      4.355706
  C      -9.480369     -0.801365      4.297260
  O     -10.224865     -0.459714      5.207407
  C      -9.559149      0.073349      3.031041
  O      -8.599047      0.335435      2.334491
  C      -8.095335     -2.506649      3.165623
  C      -7.128714     -3.512832      3.097579
  C      -6.751587     -3.947589      1.738727
  O      -7.409964     -3.724577      0.733470
  C      -2.145368     -6.150644      7.369743
  C      -0.966419     -6.828494      7.796400
  C      -0.579778     -6.866989      9.124152
  Cl      0.923631     -7.637961      9.469223
  C      -1.344069     -6.252855     10.164278
  C      -1.028477     -6.370147     11.602564
  O      -0.386413     -7.282527     12.109087
  C      -1.479749     -5.259122     12.574981
  O      -1.823029     -4.141201     12.255560
  C      -2.475629     -5.557140      9.756763
  C      -2.867145     -5.466490      8.409497
  C      -4.032691     -4.748318      8.095863
  O      -4.391564     -4.443918      6.927389
  H      -3.561190     -2.704501      0.405256
  H      -7.308203      2.846533      1.745066
  H      -5.472305      0.462186      3.687322
  H      -4.754446     -0.705604      5.464163
  H      -6.411569     -3.656953      6.426194
  H     -10.551022      0.566819      2.906925
  H      -8.542090     -2.192463      2.222018
  H      -5.773993     -4.464993      1.651451
  H      -0.304082     -7.300347      7.076578
  H      -1.364050     -5.582734     13.636975
  H      -3.097827     -5.059117     10.499483
  H      -4.701290     -4.424791      8.911393
  N      -1.801706     -3.752681      5.142686
  N      -1.072819     -2.757572      4.815983
  H      -1.294730     -2.201075      3.980825
  H      -0.221403     -2.549301      5.340441
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.416575227770
  N      -3.276380     -3.518233      2.984259
  C      -2.530303     -4.279627      1.976157
  C      -2.089392     -5.608961      2.543641
  N      -3.165816     -6.118988      3.438432
  C      -4.438794     -6.358694      2.683783
  C      -5.613504     -6.110800      3.604994
  N      -5.434565     -4.861376      4.358510
  Mo     -3.462847     -4.501774      4.986244
  N      -2.586985     -6.188323      6.086352
  C      -1.866645     -7.124653      5.225548
  C      -2.756999     -7.409239      4.060303
  H      -1.667136     -8.070054      5.751420
  H      -0.890832     -6.708822      4.912287
  H      -3.667505     -7.906315      4.420165
  H      -2.281816     -8.046639      3.298869
  H      -6.546793     -6.110886      3.022748
  H      -5.707601     -6.941265      4.328203
  H      -4.473582     -5.683229      1.825127
  H      -4.433806     -7.389286      2.297637
  H      -1.652965     -3.713959      1.618590
  H      -3.157965     -4.459388      1.088012
  H      -1.178150     -5.513524      3.144885
  H      -1.901221     -6.334213      1.734969
  C      -3.872903     -2.389479      2.542569
  C      -3.930737     -2.044894      1.159098
  C      -4.590785     -0.919468      0.697916
  Cl     -4.684888     -0.746062     -1.013359
  C      -5.192773      0.035206      1.579451
  C      -5.880828      1.263910      1.143025
  O      -5.957359      1.662858     -0.015242
  C      -6.524731      2.233581      2.152815
  O      -6.096759      2.503715      3.257215
  C      -5.092640     -0.259130      2.933188
  C      -4.474697     -1.420409      3.432404
  C      -4.429068     -1.547736      4.830748
  O      -4.041406     -2.563014      5.477135
  C      -6.469698     -3.922636      4.299761
  C      -6.874948     -3.324874      5.510976
  C      -7.844112     -2.332457      5.559843
  Cl     -8.193741     -1.646052      7.107814
  C      -8.480136     -1.876566      4.379416
  C      -9.496183     -0.804717      4.332373
  O     -10.238226     -0.473337      5.248219
  C      -9.589213      0.076231      3.071462
  O      -8.635245      0.350244      2.371387
  C      -8.109614     -2.500486      3.184992
  C      -7.138775     -3.502183      3.107732
  C      -6.767444     -3.930966      1.744895
  O      -7.428599     -3.700243      0.743319
  C      -2.153608     -6.156532      7.370118
  C      -0.988217     -6.857682      7.796560
  C      -0.599642     -6.900155      9.123640
  Cl      0.887650     -7.702305      9.467960
  C      -1.348639     -6.266696     10.163221
  C      -1.033210     -6.386325     11.601306
  O      -0.407334     -7.308991     12.109537
  C      -1.461200     -5.264121     12.571423
  O      -1.779176     -4.139360     12.249638
  C      -2.466552     -5.549249      9.755830
  C      -2.859811     -5.454931      8.409239
  C      -4.014793     -4.719440      8.097722
  O      -4.375236     -4.415913      6.929080
  H      -3.499375     -2.695410      0.404583
  H      -7.367817      2.787724      1.679266
  H      -5.508419      0.443894      3.653742
  H      -4.763311     -0.695695      5.443686
  H      -6.398229     -3.649284      6.431676
  H     -10.586639      0.559764      2.953389
  H      -8.564406     -2.187113      2.244957
  H      -5.790917     -4.450000      1.651077
  H      -0.337787     -7.346349      7.077145
  H      -1.353458     -5.587972     13.634184
  H      -3.077344     -5.036830     10.498253
  H      -4.674465     -4.381538      8.914632
  N      -1.788282     -3.755387      5.154618
  N      -1.042304     -2.773476      4.826957
  H      -1.266925     -2.199700      4.004635
  H      -0.194480     -2.570013      5.358838
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.416973339650
  N      -3.258380     -3.515969      2.977272
  C      -2.491409     -4.272434      1.981485
  C      -2.067318     -5.606912      2.551939
  N      -3.157058     -6.105455      3.436276
  C      -4.427212     -6.327850      2.671593
  C      -5.603010     -6.093321      3.593880
  N      -5.426428     -4.850109      4.358760
  Mo     -3.454637     -4.491476      4.983745
  N      -2.593364     -6.184033      6.086042
  C      -1.882521     -7.130928      5.228350
  C      -2.769994     -7.402204      4.057852
  H      -1.700249     -8.079176      5.755576
  H      -0.898925     -6.729380      4.921527
  H      -3.689141     -7.888143      4.410455
  H      -2.298726     -8.044427      3.298134
  H      -6.535424     -6.091936      3.011112
  H      -5.692534     -6.930292      4.309895
  H      -4.459284     -5.638267      1.824176
  H      -4.423406     -7.351897      2.267790
  H      -1.606920     -3.705387      1.644685
  H      -3.099870     -4.448533      1.079315
  H      -1.161425     -5.520977      3.162237
  H      -1.879184     -6.335201      1.746130
  C      -3.860267     -2.393994      2.526386
  C      -3.900794     -2.049303      1.142050
  C      -4.567193     -0.932425      0.670242
  Cl     -4.626808     -0.753651     -1.042408
  C      -5.195628      0.014069      1.542565
  C      -5.888216      1.236597      1.097091
  O      -5.972106      1.623880     -0.064645
  C      -6.522477      2.219591      2.101423
  O      -6.080664      2.505390      3.196002
  C      -5.108648     -0.277137      2.897758
  C      -4.482018     -1.429362      3.407230
  C      -4.438860     -1.545634      4.806333
  O      -4.037288     -2.549178      5.461084
  C      -6.467678     -3.916877      4.313990
  C      -6.869784     -3.331093      5.532447
  C      -7.846252     -2.346543      5.593495
  Cl     -8.192082     -1.674424      7.148993
  C      -8.493770     -1.887627      4.421381
  C      -9.518131     -0.823280      4.388225
  O     -10.258372     -0.503446      5.309548
  C      -9.624855      0.063011      3.131637
  O      -8.679294      0.343943      2.423162
  C      -8.125025     -2.497935      3.219525
  C      -7.146402     -3.490470      3.127823
  C      -6.774567     -3.896825      1.757184
  O      -7.438511     -3.655852      0.760242
  C      -2.159511     -6.154757      7.369548
  C      -1.004100     -6.871409      7.797268
  C      -0.617467     -6.918620      9.124576
  Cl      0.858104     -7.741134      9.471798
  C      -1.358693     -6.274919     10.163180
  C      -1.049116     -6.401246     11.601852
  O      -0.438190     -7.333488     12.110619
  C      -1.465772     -5.275565     12.572735
  O      -1.767398     -4.145937     12.252745
  C      -2.465522     -5.541196      9.754392
  C      -2.856493     -5.442041      8.407593
  C      -4.003179     -4.692957      8.096322
  O      -4.362399     -4.387674      6.927986
  H      -3.445675     -2.691748      0.394687
  H      -7.366971      2.771713      1.627531
  H      -5.542257      0.421946      3.611526
  H      -4.783301     -0.692004      5.411622
  H      -6.386223     -3.657782      6.448331
  H     -10.627109      0.539637      3.025263
  H      -8.587720     -2.181361      2.284409
  H      -5.794978     -4.409817      1.654706
  H      -0.360324     -7.370005      7.078801
  H      -1.373887     -5.606170     13.634922
  H      -3.069984     -5.020086     10.495890
  H      -4.658363     -4.345390      8.912769
  N      -1.779915     -3.750055      5.156291
  N      -1.030214     -2.772022      4.825343
  H      -1.253245     -2.198136      4.002706
  H      -0.189025     -2.561191      5.364797
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.417349005053
  N      -3.241553     -3.510598      2.979843
  C      -2.451925     -4.259129      1.995808
  C      -2.045955     -5.600743      2.563534
  N      -3.148825     -6.090703      3.435172
  C      -4.414690     -6.294382      2.658675
  C      -5.593612     -6.075418      3.580664
  N      -5.423881     -4.838336      4.357806
  Mo     -3.449543     -4.482171      4.984859
  N      -2.604032     -6.185063      6.086019
  C      -1.904593     -7.144619      5.232782
  C      -2.784063     -7.396190      4.052173
  H      -1.746384     -8.096875      5.760533
  H      -0.909863     -6.761897      4.937863
  H      -3.712515     -7.872999      4.392313
  H      -2.314179     -8.039320      3.292384
  H      -6.525746     -6.075737      2.997413
  H      -5.677784     -6.918571      4.289721
  H      -4.442549     -5.587561      1.826056
  H      -4.410823     -7.310291      2.234031
  H      -1.558465     -3.691100      1.685508
  H      -3.039642     -4.426821      1.078778
  H      -1.144526     -5.527245      3.182081
  H      -1.858865     -6.328249      1.756782
  C      -3.847418     -2.394481      2.520233
  C      -3.868808     -2.048361      1.135755
  C      -4.542837     -0.940637      0.653422
  Cl     -4.563442     -0.754214     -1.059434
  C      -5.200648     -0.004905      1.516192
  C      -5.907087      1.206998      1.062586
  O      -6.022030      1.570922     -0.103903
  C      -6.527751      2.202741      2.063748
  O      -6.068141      2.502946      3.146924
  C      -5.127660     -0.293915      2.872644
  C      -4.491599     -1.436718      3.391776
  C      -4.448743     -1.544207      4.791595
  O      -4.025465     -2.535467      5.452296
  C      -6.468563     -3.909868      4.319722
  C      -6.865315     -3.326377      5.540985
  C      -7.847524     -2.348178      5.610175
  Cl     -8.184359     -1.678903      7.169482
  C      -8.508046     -1.893283      4.444112
  C      -9.539259     -0.835151      4.420403
  O     -10.268243     -0.515476      5.350522
  C      -9.658571      0.053924      3.166462
  O      -8.721179      0.335936      2.448085
  C      -8.143508     -2.500981      3.239501
  C      -7.157822     -3.485797      3.138811
  C      -6.789476     -3.878776      1.762655
  O      -7.459887     -3.631364      0.771867
  C      -2.168997     -6.159811      7.369838
  C      -1.024844     -6.894340      7.798438
  C      -0.637312     -6.944799      9.125418
  Cl      0.824091     -7.791974      9.473043
  C      -1.365644     -6.285482     10.163321
  C      -1.056888     -6.413060     11.602175
  O      -0.458650     -7.352574     12.112672
  C      -1.453319     -5.277743     12.570305
  O      -1.728527     -4.142105     12.247568
  C      -2.460255     -5.534345      9.753801
  C      -2.852195     -5.432988      8.407278
  C      -3.989498     -4.670502      8.097880
  O      -4.351270     -4.367150      6.929502
  H      -3.386713     -2.680021      0.396080
  H      -7.385390      2.742552      1.599559
  H      -5.582140      0.398558      3.579747
  H      -4.803446     -0.690813      5.391269
  H      -6.374234     -3.650822      6.453741
  H     -10.660872      0.533858      3.075693
  H      -8.614212     -2.186918      2.307456
  H      -5.806369     -4.381976      1.648386
  H      -0.390378     -7.405892      7.080957
  H      -1.362771     -5.606142     13.633313
  H      -3.054799     -5.000694     10.494472
  H      -4.636301     -4.310637      8.915602
  N      -1.769787     -3.750648      5.164530
  N      -1.009855     -2.781213      4.830737
  H      -1.243922     -2.187990      4.024832
  H      -0.169147     -2.573019      5.372171
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.417733546984
  N      -3.223046     -3.505603      2.978253
  C      -2.416591     -4.249821      2.004510
  C      -2.027654     -5.598283      2.569825
  N      -3.140004     -6.077676      3.433119
  C      -4.403148     -6.264549      2.647138
  C      -5.585560     -6.054926      3.566637
  N      -5.417645     -4.825670      4.357867
  Mo     -3.442453     -4.472500      4.984466
  N      -2.613569     -6.181553      6.085640
  C      -1.922317     -7.151428      5.235910
  C      -2.794112     -7.389034      4.047347
  H      -1.782354     -8.106194      5.764114
  H      -0.919873     -6.782000      4.950735
  H      -3.729522     -7.859125      4.376796
  H      -2.324346     -8.033843      3.288910
  H      -6.515290     -6.049996      2.979863
  H      -5.671441     -6.904185      4.267889
  H      -4.423534     -5.545705      1.824848
  H      -4.400504     -7.274064      2.206896
  H      -1.514763     -3.683621      1.715617
  H      -2.986861     -4.409322      1.075607
  H      -1.127777     -5.537306      3.192243
  H      -1.845792     -6.325821      1.761998
  C      -3.830856     -2.393571      2.510441
  C      -3.830852     -2.042600      1.126525
  C      -4.516200     -0.946144      0.634403
  Cl     -4.494842     -0.744717     -1.076593
  C      -5.210513     -0.027242      1.486191
  C      -5.948441      1.162294      1.023794
  O      -6.111078      1.494570     -0.146129
  C      -6.527877      2.184806      2.023139
  O      -6.015829      2.517670      3.072506
  C      -5.147699     -0.312307      2.843673
  C      -4.497460     -1.442785      3.372458
  C      -4.457077     -1.541015      4.772707
  O      -4.016553     -2.519905      5.440027
  C      -6.468354     -3.904110      4.333663
  C      -6.862986     -3.328617      5.559048
  C      -7.851431     -2.356869      5.635759
  Cl     -8.183641     -1.694316      7.199864
  C      -8.520231     -1.901048      4.475338
  C      -9.555365     -0.846765      4.459350
  O     -10.292451     -0.541515      5.387639
  C      -9.677778      0.049492      3.209874
  O      -8.742653      0.340495      2.492519
  C      -8.157399     -2.501901      3.266751
  C      -7.165725     -3.479294      3.157856
  C      -6.795155     -3.855653      1.776656
  O      -7.469582     -3.604029      0.790029
  C      -2.178920     -6.162248      7.370351
  C      -1.046601     -6.914645      7.800479
  C      -0.659352     -6.968861      9.127265
  Cl      0.788830     -7.837920      9.476381
  C      -1.375992     -6.296090     10.164473
  C      -1.071102     -6.427716     11.603835
  O      -0.490124     -7.376974     12.116094
  C      -1.449250     -5.284975     12.570611
  O      -1.700201     -4.144087     12.246856
  C      -2.457798     -5.527499      9.753883
  C      -2.849028     -5.422476      8.407226
  C      -3.975665     -4.644615      8.098998
  O      -4.337003     -4.340275      6.930637
  H      -3.317679     -2.658307      0.394459
  H      -7.407318      2.710078      1.584198
  H      -5.626151      0.369418      3.545176
  H      -4.824389     -0.688433      5.366000
  H      -6.366080     -3.651174      6.469169
  H     -10.684222      0.521923      3.123160
  H      -8.633030     -2.186697      2.337508
  H      -5.806860     -4.346899      1.655371
  H      -0.420056     -7.437255      7.084171
  H      -1.370735     -5.616003     13.633797
  H      -3.042875     -4.981975     10.493486
  H      -4.615403     -4.271939      8.916486
  N      -1.758194     -3.748355      5.167151
  N      -0.993258     -2.784746      4.828100
  H      -1.233426     -2.185189      4.028601
  H      -0.152963     -2.575058      5.369558
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.418107369060
  N      -3.206486     -3.499149      2.981580
  C      -2.385461     -4.239273      2.016308
  C      -2.012779     -5.595015      2.577155
  N      -3.133897     -6.066206      3.432056
  C      -4.394050     -6.236847      2.636719
  C      -5.579961     -6.033881      3.552177
  N      -5.413056     -4.812845      4.357332
  Mo     -3.437040     -4.465044      4.987101
  N      -2.623613     -6.180378      6.085499
  C      -1.939770     -7.158854      5.238433
  C      -2.804118     -7.383403      4.041930
  H      -1.816310     -8.116018      5.766239
  H      -0.930485     -6.801608      4.961934
  H      -3.745301     -7.849406      4.360351
  H      -2.332782     -8.027922      3.284203
  H      -6.506958     -6.021387      2.961356
  H      -5.671596     -6.889189      4.245321
  H      -4.403839     -5.505985      1.824763
  H      -4.393487     -7.240096      2.182342
  H      -1.474960     -3.676402      1.748358
  H      -2.940655     -4.388104      1.076958
  H      -1.113801     -5.547084      3.202341
  H      -1.836019     -6.320142      1.766016
  C      -3.814840     -2.390414      2.505962
  C      -3.790704     -2.032474      1.123740
  C      -4.487992     -0.947527      0.622374
  Cl     -4.417146     -0.721166     -1.083818
  C      -5.221395     -0.049003      1.461889
  C      -5.996571      1.112152      0.988174
  O      -6.229656      1.393144     -0.182777
  C      -6.527983      2.167712      1.979615
  O      -5.957162      2.535979      2.985903
  C      -5.170222     -0.330312      2.820374
  C      -4.505769     -1.448378      3.358282
  C      -4.469387     -1.540469      4.758944
  O      -4.010735     -2.507743      5.431472
  C      -6.467380     -3.895924      4.343202
  C      -6.860384     -3.325820      5.571268
  C      -7.854662     -2.360300      5.653800
  Cl     -8.185069     -1.702886      7.220957
  C      -8.530898     -1.905376      4.497349
  C      -9.570169     -0.855481      4.487075
  O     -10.309781     -0.559292      5.416103
  C      -9.689913      0.051755      3.244494
  O      -8.753941      0.348790      2.530907
  C      -8.168839     -2.501296      3.286044
  C      -7.171793     -3.472370      3.171821
  C      -6.800999     -3.838717      1.787446
  O      -7.483039     -3.592154      0.804686
  C      -2.188801     -6.167499      7.371145
  C      -1.066236     -6.934743      7.801649
  C      -0.677424     -6.992006      9.127843
  Cl      0.759442     -7.880022      9.475816
  C      -1.382551     -6.307755     10.165462
  C      -1.077172     -6.440306     11.604749
  O      -0.509922     -7.396864     12.118703
  C      -1.438171     -5.290238     12.569467
  O      -1.670452     -4.146159     12.242994
  C      -2.454420     -5.525604      9.755221
  C      -2.846767     -5.417999      8.408803
  C      -3.963194     -4.625200      8.102572
  O      -4.323616     -4.318750      6.934396
  H      -3.243983     -2.629154      0.400242
  H      -7.433706      2.674106      1.574119
  H      -5.674268      0.337671      3.516957
  H      -4.851165     -0.690882      5.347393
  H      -6.358647     -3.646280      6.479538
  H     -10.696346      0.525306      3.162238
  H      -8.648996     -2.185986      2.359085
  H      -5.806845     -4.315965      1.659548
  H      -0.446897     -7.466782      7.086024
  H      -1.366859     -5.620811     13.633316
  H      -3.030541     -4.970055     10.494501
  H      -4.595134     -4.241034      8.920818
  N      -1.749361     -3.748502      5.175034
  N      -0.980325     -2.789386      4.833061
  H      -1.227417     -2.181646      4.041751
  H      -0.138407     -2.581942      5.372999
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.418446432554
  N      -3.191959     -3.492249      2.987090
  C      -2.355819     -4.228322      2.031024
  C      -1.999383     -5.590881      2.587263
  N      -3.130573     -6.056650      3.431240
  C      -4.386170     -6.211475      2.625085
  C      -5.576191     -6.014662      3.534968
  N      -5.410743     -4.802185      4.354136
  Mo     -3.434653     -4.459534      4.990588
  N      -2.634599     -6.181379      6.085694
  C      -1.958310     -7.167096      5.240323
  C      -2.816219     -7.379384      4.036711
  H      -1.849724     -8.126594      5.767070
  H      -0.943025     -6.822054      4.970229
  H      -3.763049     -7.841125      4.344786
  H      -2.342989     -8.023422      3.279698
  H      -6.500012     -5.993427      2.939494
  H      -5.676963     -6.876585      4.218863
  H      -4.383789     -5.467267      1.825152
  H      -4.387053     -7.208144      2.156779
  H      -1.436500     -3.669513      1.785045
  H      -2.895982     -4.364798      1.081344
  H      -1.103260     -5.555451      3.217359
  H      -1.824076     -6.311688      1.771818
  C      -3.799005     -2.386261      2.503491
  C      -3.749824     -2.021346      1.123700
  C      -4.459022     -0.948017      0.613437
  Cl     -4.339645     -0.691893     -1.085553
  C      -5.232358     -0.072551      1.439397
  C      -6.047203      1.054794      0.950190
  O      -6.344289      1.275875     -0.218562
  C      -6.530461      2.148278      1.924159
  O      -5.909066      2.541996      2.890047
  C      -5.192434     -0.347760      2.799090
  C      -4.514402     -1.453531      3.346074
  C      -4.483758     -1.541734      4.747074
  O      -4.008316     -2.498172      5.424342
  C      -6.467572     -3.888413      4.348941
  C      -6.861231     -3.328580      5.581412
  C      -7.860693     -2.369362      5.672805
  Cl     -8.193521     -1.724776      7.244440
  C      -8.540286     -1.909001      4.519914
  C      -9.581808     -0.861786      4.517473
  O     -10.327532     -0.580025      5.446147
  C      -9.698741      0.058786      3.284302
  O      -8.760107      0.363189      2.577147
  C      -8.176697     -2.494281      3.303864
  C      -7.175350     -3.459973      3.182102
  C      -6.802184     -3.811799      1.794684
  O      -7.491187     -3.570076      0.815172
  C      -2.199430     -6.174048      7.371885
  C      -1.084937     -6.953264      7.802483
  C      -0.693974     -7.012753      9.128033
  Cl      0.732912     -7.917333      9.474102
  C      -1.388829     -6.318572     10.166090
  C      -1.079839     -6.449638     11.604817
  O      -0.519415     -7.409740     12.119639
  C      -1.420507     -5.290235     12.565802
  O      -1.637033     -4.144519     12.234074
  C      -2.453294     -5.526384      9.756523
  C      -2.847361     -5.417358      8.410511
  C      -3.954186     -4.610545      8.106004
  O      -4.312712     -4.301123      6.938111
  H      -3.170341     -2.598788      0.410159
  H      -7.451328      2.647177      1.545335
  H      -5.722428      0.305883      3.490098
  H      -4.881054     -0.696573      5.331595
  H      -6.356124     -3.652589      6.486709
  H     -10.704698      0.533305      3.202683
  H      -8.658425     -2.172248      2.380014
  H      -5.800466     -4.270783      1.659607
  H      -0.472063     -7.493873      7.087675
  H      -1.347012     -5.615560     13.631085
  H      -3.022017     -4.963025     10.495682
  H      -4.578288     -4.216766      8.925719
  N      -1.744389     -3.749057      5.186902
  N      -0.969933     -2.795063      4.844578
  H      -1.220369     -2.178891      4.060725
  H      -0.125761     -2.593630      5.383512
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.418734407563
  N      -3.176434     -3.484903      2.989696
  C      -2.326246     -4.218575      2.043846
  C      -1.986529     -5.587175      2.597209
  N      -3.128306     -6.047318      3.429530
  C      -4.378752     -6.186766      2.612292
  C      -5.572659     -5.996307      3.517167
  N      -5.407098     -4.792585      4.349716
  Mo     -3.432066     -4.452491      4.992011
  N      -2.644306     -6.180124      6.085136
  C      -1.977203     -7.173204      5.240763
  C      -2.830842     -7.374453      4.032597
  H      -1.882006     -8.134570      5.766747
  H      -0.956933     -6.840705      4.973975
  H      -3.783769     -7.828717      4.332936
  H      -2.357921     -8.020580      3.277130
  H      -6.493025     -5.964959      2.916893
  H      -5.683322     -6.865185      4.190883
  H      -4.366289     -5.428777      1.825398
  H      -4.380404     -7.176710      2.130237
  H      -1.399071     -3.664088      1.818362
  H      -2.851624     -4.343394      1.084519
  H      -1.094983     -5.563148      3.233924
  H      -1.810789     -6.304636      1.778797
  C      -3.779748     -2.380273      2.498729
  C      -3.707741     -2.008853      1.121505
  C      -4.426971     -0.945789      0.603694
  Cl     -4.268018     -0.661227     -1.087596
  C      -5.233928     -0.090981      1.416961
  C      -6.082783      1.003840      0.910220
  O      -6.441305      1.155753     -0.251793
  C      -6.529353      2.133369      1.859664
  O      -5.873767      2.544132      2.795190
  C      -5.203310     -0.358539      2.777663
  C      -4.514455     -1.454005      3.332928
  C      -4.489886     -1.538468      4.733882
  O      -4.003347     -2.485963      5.415568
  C      -6.469213     -3.884248      4.356279
  C      -6.863192     -3.337205      5.594374
  C      -7.869123     -2.385768      5.696051
  Cl     -8.204986     -1.756202      7.272228
  C      -8.553550     -1.920685      4.547437
  C      -9.600042     -0.878815      4.554609
  O     -10.349328     -0.612386      5.485157
  C      -9.709149      0.062458      3.336715
  O      -8.764174      0.378947      2.642880
  C      -8.189137     -2.492961      3.325482
  C      -7.182310     -3.451324      3.194552
  C      -6.807090     -3.790144      1.804960
  O      -7.501424     -3.554769      0.827362
  C      -2.208657     -6.177549      7.371226
  C      -1.102997     -6.969035      7.801842
  C      -0.710279     -7.030745      9.126899
  Cl      0.706460     -7.951732      9.471368
  C      -1.395123     -6.326347     10.164742
  C      -1.082641     -6.455613     11.602859
  O      -0.535837     -7.422046     12.120430
  C      -1.410255     -5.289854     12.560612
  O      -1.615890     -4.143340     12.224575
  C      -2.451993     -5.524008      9.755594
  C      -2.847310     -5.413262      8.410051
  C      -3.944441     -4.592397      8.106740
  O      -4.300402     -4.279378      6.939131
  H      -3.100264     -2.569274      0.417849
  H      -7.459172      2.628297      1.498181
  H      -5.754749      0.283874      3.462682
  H      -4.900234     -0.696760      5.314451
  H      -6.351864     -3.664167      6.495097
  H     -10.713794      0.538836      3.252610
  H      -8.674808     -2.164883      2.405925
  H      -5.797349     -4.231033      1.665299
  H      -0.497256     -7.518927      7.088008
  H      -1.344159     -5.612520     13.627117
  H      -3.013792     -4.953413     10.494538
  H      -4.560848     -4.189839      8.927984
  N      -1.739951     -3.748972      5.197170
  N      -0.959909     -2.800116      4.853357
  H      -1.210261     -2.179511      4.073154
  H      -0.115355     -2.603108      5.393243
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.418944789764
  N      -3.158734     -3.477669      2.993366
  C      -2.292394     -4.208554      2.059955
  C      -1.971781     -5.582720      2.610466
  N      -3.126972     -6.036273      3.428175
  C      -4.370727     -6.157528      2.598471
  C      -5.568934     -5.975964      3.498546
  N      -5.403816     -4.781671      4.344773
  Mo     -3.430215     -4.445370      4.994193
  N      -2.654006     -6.181073      6.085598
  C      -1.998317     -7.181575      5.241682
  C      -2.849008     -7.368756      4.028527
  H      -1.918969     -8.145160      5.766505
  H      -0.972174     -6.864864      4.978579
  H      -3.809190     -7.812219      4.321555
  H      -2.378784     -8.017704      3.273747
  H      -6.486009     -5.935614      2.893849
  H      -5.687108     -6.852154      4.161325
  H      -4.349507     -5.383826      1.827428
  H      -4.372478     -7.139440      2.100260
  H      -1.358049     -3.657367      1.857107
  H      -2.799851     -4.322725      1.089757
  H      -1.087444     -5.570170      3.257116
  H      -1.793304     -6.297678      1.790332
  C      -3.761394     -2.377525      2.493468
  C      -3.666955     -2.002238      1.118552
  C      -4.397498     -0.952591      0.590222
  Cl     -4.202250     -0.646167     -1.094170
  C      -5.239443     -0.118900      1.388968
  C      -6.117828      0.943676      0.860745
  O      -6.506734      1.034857     -0.297438
  C      -6.546369      2.104648      1.780066
  O      -5.884349      2.521749      2.707869
  C      -5.220823     -0.378028      2.750918
  C      -4.518913     -1.460219      3.317286
  C      -4.500935     -1.538650      4.718571
  O      -4.002803     -2.475631      5.406950
  C      -6.468408     -3.875152      4.361088
  C      -6.864593     -3.346589      5.606589
  C      -7.875467     -2.402229      5.721875
  Cl     -8.216644     -1.796886      7.305452
  C      -8.561513     -1.925472      4.579053
  C      -9.612250     -0.887759      4.601138
  O     -10.365043     -0.640875      5.534416
  C      -9.723166      0.071684      3.398505
  O      -8.776599      0.400588      2.712178
  C      -8.194450     -2.478174      3.348794
  C      -7.182473     -3.429338      3.204601
  C      -6.801669     -3.745295      1.811595
  O      -7.498798     -3.509640      0.836097
  C      -2.217620     -6.182171      7.371035
  C      -1.119023     -6.983463      7.800915
  C      -0.725819     -7.048496      9.125788
  Cl      0.681776     -7.983806      9.469370
  C      -1.403344     -6.337152     10.163672
  C      -1.087799     -6.466292     11.601109
  O      -0.542843     -7.434179     12.117958
  C      -1.395059     -5.292169     12.555219
  O      -1.588386     -4.144828     12.214551
  C      -2.454025     -5.526290      9.755189
  C      -2.849602     -5.412762      8.410106
  C      -3.938163     -4.580102      8.107508
  O      -4.290112     -4.261500      6.940379
  H      -3.030521     -2.546149      0.427659
  H      -7.470102      2.605333      1.410724
  H      -5.795534      0.254332      3.426400
  H      -4.924323     -0.699477      5.293607
  H      -6.351150     -3.684857      6.501767
  H     -10.727575      0.548493      3.317097
  H      -8.681820     -2.138092      2.434479
  H      -5.784066     -4.167497      1.667300
  H      -0.519385     -7.540378      7.087361
  H      -1.320851     -5.608593     13.623014
  H      -3.010772     -4.951139     10.494400
  H      -4.549448     -4.172242      8.929922
  N      -1.737816     -3.745926      5.212805
  N      -0.949870     -2.802949      4.871777
  H      -1.195884     -2.175930      4.095230
  H      -0.106758     -2.611789      5.416159
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419072573805
  N      -3.138517     -3.471477      2.989103
  C      -2.258301     -4.201781      2.068717
  C      -1.955736     -5.580644      2.618730
  N      -3.122900     -6.025089      3.424071
  C      -4.360326     -6.129329      2.583427
  C      -5.563587     -5.956550      3.478770
  N      -5.397620     -4.772414      4.339178
  Mo     -3.425834     -4.435207      4.990976
  N      -2.662129     -6.178172      6.084120
  C      -2.017531     -7.186254      5.240907
  C      -2.865083     -7.361140      4.023925
  H      -1.952982     -8.151655      5.764615
  H      -0.986169     -6.883969      4.981708
  H      -3.832215     -7.792623      4.311254
  H      -2.398775     -8.015178      3.271078
  H      -6.476717     -5.906417      2.868895
  H      -5.688893     -6.839826      4.130469
  H      -4.333413     -5.340871      1.827930
  H      -4.361100     -7.102982      2.069009
  H      -1.318271     -3.653731      1.885030
  H      -2.748476     -4.308789      1.088989
  H      -1.077962     -5.578151      3.274239
  H      -1.776166     -6.295891      1.799098
  C      -3.739150     -2.374402      2.481039
  C      -3.627053     -1.996721      1.107435
  C      -4.365743     -0.958343      0.569260
  Cl     -4.146214     -0.640467     -1.110791
  C      -5.232781     -0.139045      1.355998
  C      -6.131538      0.899432      0.810559
  O      -6.544818      0.939087     -0.341655
  C      -6.560867      2.077588      1.707693
  O      -5.910839      2.496097      2.642772
  C      -5.223792     -0.390591      2.718561
  C      -4.513050     -1.462115      3.295448
  C      -4.501775     -1.532519      4.696694
  O      -3.997273     -2.459927      5.392580
  C      -6.469521     -3.873390      4.373151
  C      -6.867011     -3.366468      5.626797
  C      -7.884209     -2.430413      5.757131
  Cl     -8.227187     -1.849775      7.349191
  C      -8.573653     -1.941524      4.621967
  C      -9.628914     -0.908406      4.659885
  O     -10.387725     -0.683783      5.593813
  C      -9.735007      0.074702      3.476640
  O      -8.783595      0.419683      2.804738
  C      -8.205416     -2.473427      3.383049
  C      -7.187876     -3.415675      3.223876
  C      -6.802636     -3.707410      1.827030
  O      -7.499019     -3.462053      0.853797
  C      -2.226555     -6.182468      7.369377
  C      -1.138400     -6.996882      7.801050
  C      -0.746404     -7.064014      9.126164
  Cl      0.649698     -8.015557      9.472311
  C      -1.415500     -6.342124     10.162162
  C      -1.101516     -6.471717     11.599850
  O      -0.573084     -7.446843     12.120194
  C      -1.397668     -5.292612     12.551190
  O      -1.578658     -4.143995     12.208034
  C      -2.456243     -5.519493      9.751989
  C      -2.850146     -5.403331      8.406646
  C      -3.928545     -4.558153      8.103426
  O      -4.277138     -4.235223      6.936353
  H      -2.968417     -2.528469      0.428033
  H      -7.477577      2.580248      1.323286
  H      -5.815447      0.236562      3.384285
  H      -4.935379     -0.693595      5.264573
  H      -6.348095     -3.713362      6.515260
  H     -10.740014      0.549658      3.394329
  H      -8.695519     -2.121727      2.474536
  H      -5.780439     -4.118178      1.679293
  H      -0.545938     -7.563037      7.088873
  H      -1.333697     -5.608391     13.619808
  H      -3.006281     -4.936505     10.490062
  H      -4.534421     -4.142731      8.925985
  N      -1.731970     -3.741449      5.219338
  N      -0.936885     -2.804721      4.875849
  H      -1.179406     -2.175646      4.100090
  H      -0.096028     -2.614540      5.423956
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419108097019
  N      -3.119883     -3.466065      2.990699
  C      -2.230881     -4.196936      2.079139
  C      -1.945247     -5.580246      2.627138
  N      -3.121920     -6.015044      3.423813
  C      -4.354584     -6.104974      2.574904
  C      -5.562505     -5.935810      3.465372
  N      -5.393810     -4.759878      4.336611
  Mo     -3.422826     -4.426932      4.991269
  N      -2.667803     -6.176003      6.083494
  C      -2.034276     -7.191856      5.241119
  C      -2.880841     -7.355213      4.022267
  H      -1.983120     -8.157936      5.765247
  H      -0.998508     -6.902838      4.984555
  H      -3.853247     -7.775764      4.307348
  H      -2.420845     -8.013468      3.269195
  H      -6.471043     -5.875722      2.849893
  H      -5.694260     -6.823372      4.109564
  H      -4.321713     -5.307717      1.828813
  H      -4.356356     -7.073087      2.049993
  H      -1.286244     -3.652049      1.910923
  H      -2.707435     -4.297873      1.092031
  H      -1.071886     -5.587009      3.288572
  H      -1.767823     -6.296712      1.808242
  C      -3.722130     -2.373542      2.475415
  C      -3.599488     -1.996822      1.102070
  C      -4.346887     -0.970364      0.553761
  Cl     -4.114063     -0.653397     -1.125308
  C      -5.231431     -0.160059      1.330838
  C      -6.145965      0.858783      0.772629
  O      -6.567697      0.866835     -0.377017
  C      -6.570579      2.056643      1.646536
  O      -5.927103      2.486213      2.580722
  C      -5.227174     -0.404090      2.694650
  C      -4.508685     -1.465389      3.281145
  C      -4.502711     -1.528211      4.682789
  O      -3.995611     -2.449368      5.385316
  C      -6.469468     -3.864461      4.381009
  C      -6.871460     -3.374772      5.639408
  C      -7.895743     -2.446946      5.777805
  Cl     -8.245648     -1.887269      7.376255
  C      -8.587061     -1.951215      4.647572
  C      -9.649526     -0.925164      4.695895
  O     -10.409940     -0.715422      5.631725
  C      -9.752189      0.076933      3.528055
  O      -8.798631      0.434784      2.866023
  C      -8.213554     -2.466397      3.403081
  C      -7.188435     -3.398594      3.235550
  C      -6.793143     -3.669602      1.836988
  O      -7.485351     -3.418403      0.862725
  C      -2.230693     -6.183058      7.367960
  C      -1.147674     -7.005140      7.797811
  C      -0.755359     -7.075574      9.122602
  Cl      0.634743     -8.036423      9.467718
  C      -1.418974     -6.349895     10.159433
  C      -1.104696     -6.481743     11.596891
  O      -0.581426     -7.459920     12.116710
  C      -1.391338     -5.300432     12.548429
  O      -1.564954     -4.150512     12.205823
  C      -2.454870     -5.520320      9.750762
  C      -2.848878     -5.400189      8.405801
  C      -3.921446     -4.547569      8.103433
  O      -4.266692     -4.219443      6.936556
  H      -2.924885     -2.520087      0.431736
  H      -7.479009      2.561300      1.244600
  H      -5.831720      0.219309      3.352131
  H      -4.942166     -0.688067      5.244338
  H      -6.353233     -3.729499      6.524910
  H     -10.757542      0.552361      3.451332
  H      -8.705354     -2.109433      2.497469
  H      -5.765322     -4.068514      1.692768
  H      -0.560265     -7.574885      7.084272
  H      -1.325489     -5.616348     13.616934
  H      -3.000332     -4.934257     10.489803
  H      -4.525913     -4.129189      8.925477
  N      -1.728566     -3.735989      5.231258
  N      -0.929423     -2.801977      4.890981
  H      -1.168302     -2.170160      4.116262
  H      -0.094521     -2.608845      5.447158
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419129279559
  N      -3.115637     -3.464815      2.987749
  C      -2.226962     -4.197324      2.077257
  C      -1.942958     -5.581167      2.625465
  N      -3.120294     -6.014965      3.421615
  C      -4.352417     -6.105449      2.572489
  C      -5.561838     -5.935950      3.461120
  N      -5.392378     -4.761385      4.333760
  Mo     -3.422316     -4.425046      4.988233
  N      -2.668239     -6.175485      6.082511
  C      -2.034209     -7.191060      5.240724
  C      -2.879809     -7.354479      4.021036
  H      -1.983648     -8.157583      5.764123
  H      -0.998058     -6.901894      4.985742
  H      -3.852345     -7.775192      4.305581
  H      -2.419347     -8.013469      3.268896
  H      -6.469004     -5.874151      2.843776
  H      -5.695928     -6.823895      4.104315
  H      -4.320435     -5.307760      1.826779
  H      -4.353354     -7.073291      2.047036
  H      -1.281621     -3.653612      1.909597
  H      -2.702374     -4.298539      1.089706
  H      -1.069771     -5.588827      3.287251
  H      -1.766095     -6.298064      1.806832
  C      -3.716938     -2.372675      2.471131
  C      -3.593009     -1.997852      1.096942
  C      -4.338903     -0.972051      0.546029
  Cl     -4.105972     -0.660918     -1.134265
  C      -5.223450     -0.159740      1.321699
  C      -6.137824      0.858552      0.761863
  O      -6.554191      0.867336     -0.389703
  C      -6.584113      2.044567      1.641111
  O      -5.964169      2.468325      2.593515
  C      -5.221110     -0.402499      2.685699
  C      -4.504177     -1.463615      3.274734
  C      -4.502429     -1.525889      4.676417
  O      -3.997968     -2.446883      5.381182
  C      -6.469812     -3.867916      4.383290
  C      -6.872800     -3.385854      5.643872
  C      -7.896161     -2.457601      5.787234
  Cl     -8.246385     -1.907905      7.389411
  C      -8.585473     -1.953154      4.659941
  C      -9.644837     -0.923736      4.714442
  O     -10.409560     -0.722024      5.648285
  C      -9.750265      0.080922      3.548963
  O      -8.798931      0.438008      2.883882
  C      -8.211378     -2.461446      3.412700
  C      -7.187322     -3.394224      3.240292
  C      -6.790657     -3.656343      1.840232
  O      -7.479019     -3.391675      0.866914
  C      -2.233295     -6.182636      7.367529
  C      -1.153024     -7.007404      7.799942
  C      -0.762419     -7.076960      9.125086
  Cl      0.625126     -8.040244      9.473557
  C      -1.425449     -6.348337     10.160400
  C      -1.114242     -6.480432     11.598558
  O      -0.593694     -7.459500     12.119418
  C      -1.395178     -5.296374     12.548426
  O      -1.564468     -4.146221     12.204461
  C      -2.458568     -5.516604      9.749564
  C      -2.850788     -5.396974      8.403826
  C      -3.921745     -4.543480      8.100027
  O      -4.266949     -4.215606      6.932843
  H      -2.918326     -2.523372      0.428461
  H      -7.489949      2.545425      1.228236
  H      -5.826056      0.223504      3.340549
  H      -4.943935     -0.685438      5.235873
  H      -6.355603     -3.746081      6.527783
  H     -10.756357      0.555229      3.474703
  H      -8.700869     -2.097381      2.508563
  H      -5.766486     -4.063565      1.695041
  H      -0.566339     -7.579149      7.087413
  H      -1.329862     -5.611298     13.617273
  H      -3.003211     -4.928274     10.487391
  H      -4.526091     -4.123634      8.921417
  N      -1.727840     -3.734773      5.229263
  N      -0.927904     -2.801522      4.887101
  H      -1.168779     -2.168063      4.114318
  H      -0.092845     -2.607441      5.442769
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419145217274
  N      -3.118649     -3.465909      2.988191
  C      -2.232615     -4.199374      2.075739
  C      -1.946127     -5.582722      2.624071
  N      -3.121699     -6.017905      3.421918
  C      -4.354297     -6.111730      2.573973
  C      -5.563884     -5.940499      3.462100
  N      -5.394377     -4.764991      4.333638
  Mo     -3.424609     -4.427178      4.987912
  N      -2.666925     -6.176032      6.082208
  C      -2.031410     -7.190909      5.240577
  C      -2.877632     -7.356718      4.021627
  H      -1.978493     -8.157052      5.764353
  H      -0.996076     -6.899455      4.984728
  H      -3.848866     -7.779859      4.307322
  H      -2.416489     -8.014973      3.269252
  H      -6.470587     -5.878617      2.844035
  H      -5.698789     -6.827631      4.106375
  H      -4.322753     -5.316736      1.825178
  H      -4.355005     -7.081083      2.051406
  H      -1.287576     -3.655971      1.905265
  H      -2.710801     -4.301627      1.089714
  H      -1.071752     -5.589138      3.284387
  H      -1.769641     -6.299366      1.805132
  C      -3.719969     -2.373093      2.472509
  C      -3.598598     -1.999005      1.097821
  C      -4.342026     -0.970712      0.548080
  Cl     -4.113071     -0.662737     -1.133046
  C      -5.220869     -0.154127      1.325709
  C      -6.131708      0.868414      0.768955
  O      -6.545256      0.886281     -0.383592
  C      -6.574963      2.053369      1.651154
  O      -5.953044      2.477446      2.602135
  C      -5.217371     -0.398151      2.689607
  C      -4.503967     -1.462314      3.277119
  C      -4.503958     -1.527046      4.678718
  O      -4.003211     -2.450585      5.382917
  C      -6.471577     -3.871447      4.382358
  C      -6.876669     -3.389431      5.642130
  C      -7.899818     -2.460552      5.783638
  Cl     -8.252679     -1.911323      7.385624
  C      -8.586512     -1.954791      4.655156
  C      -9.645123     -0.924471      4.707993
  O     -10.410515     -0.722026      5.641049
  C      -9.746015      0.082302      3.543516
  O      -8.793465      0.437514      2.879371
  C      -8.210200     -2.463426      3.408703
  C      -7.186891     -3.397430      3.238496
  C      -6.789448     -3.662098      1.838999
  O      -7.474667     -3.392867      0.864651
  C      -2.231634     -6.182078      7.367283
  C      -1.148942     -7.003968      7.799635
  C      -0.757305     -7.071909      9.124471
  Cl      0.633109     -8.031207      9.472488
  C      -1.421494     -6.344479     10.159993
  C      -1.109055     -6.474674     11.598051
  O      -0.588871     -7.453352     12.120001
  C      -1.396184     -5.292221     12.548093
  O      -1.570936     -4.142805     12.204454
  C      -2.456989     -5.515688      9.749394
  C      -2.850277     -5.397683      8.403753
  C      -3.923556     -4.547213      8.100063
  O      -4.270127     -4.220796      6.932849
  H      -2.928007     -2.527538      0.427635
  H      -7.480788      2.555000      1.239048
  H      -5.818799      0.229780      3.345866
  H      -4.944297     -0.686546      5.238956
  H      -6.361939     -3.750108      6.527379
  H     -10.750780      0.559796      3.470575
  H      -8.697800     -2.099503      2.503525
  H      -5.767716     -4.075600      1.695398
  H      -0.561048     -7.574084      7.086825
  H      -1.331290     -5.607657     13.616830
  H      -3.002500     -4.928256     10.487332
  H      -4.528915     -4.128559      8.921328
  N      -1.730677     -3.734643      5.228152
  N      -0.932823     -2.799538      4.886396
  H      -1.174901     -2.166981      4.113102
  H      -0.095850     -2.606007      5.439455
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419154659987
  N      -3.120091     -3.468306      2.988598
  C      -2.234713     -4.203150      2.076335
  C      -1.947031     -5.585869      2.625691
  N      -3.122901     -6.022347      3.422185
  C      -4.353555     -6.118451      2.571817
  C      -5.565694     -5.945814      3.456188
  N      -5.398038     -4.770811      4.329236
  Mo     -3.429961     -4.430802      4.986456
  N      -2.668447     -6.177247      6.081851
  C      -2.031692     -7.192803      5.241618
  C      -2.877329     -7.360756      4.022552
  H      -1.977900     -8.158191      5.766656
  H      -0.996693     -6.900320      4.985490
  H      -3.848002     -7.785500      4.308185
  H      -2.415078     -8.018600      3.270474
  H      -6.470011     -5.882055      2.834782
  H      -5.703986     -6.833119      4.099661
  H      -4.319554     -5.325915      1.820297
  H      -4.353105     -7.089013      2.051585
  H      -1.289360     -3.660377      1.905242
  H      -2.713607     -4.306485      1.090859
  H      -1.073124     -5.591053      3.286620
  H      -1.768805     -6.302063      1.806700
  C      -3.721509     -2.375708      2.471968
  C      -3.601696     -2.003619      1.096644
  C      -4.343243     -0.974227      0.546160
  Cl     -4.117687     -0.671621     -1.136015
  C      -5.217566     -0.153137      1.324058
  C      -6.124920      0.872427      0.769057
  O      -6.539308      0.896556     -0.383198
  C      -6.564712      2.058046      1.652417
  O      -5.937242      2.488156      2.596988
  C      -5.214229     -0.397251      2.688197
  C      -4.504335     -1.463410      3.275836
  C      -4.509304     -1.530627      4.677444
  O      -4.014664     -2.456956      5.382442
  C      -6.475875     -3.878053      4.378978
  C      -6.889467     -3.407783      5.640299
  C      -7.913550     -2.480159      5.783467
  Cl     -8.277944     -1.947309      7.388562
  C      -8.591491     -1.961977      4.655097
  C      -9.649344     -0.930999      4.711006
  O     -10.420786     -0.738075      5.641016
  C      -9.733523      0.095175      3.561564
  O      -8.773770      0.455869      2.911181
  C      -8.206126     -2.458631      3.406525
  C      -7.182952     -3.392625      3.235000
  C      -6.776638     -3.645689      1.835792
  O      -7.452260     -3.360623      0.859098
  C      -2.232638     -6.180812      7.366831
  C      -1.147080     -6.998903      7.799657
  C      -0.753995     -7.063641      9.124117
  Cl      0.639523     -8.018358      9.472455
  C      -1.419341     -6.336611     10.159290
  C      -1.104907     -6.463434     11.597204
  O      -0.579674     -7.439138     12.119711
  C      -1.391026     -5.278995     12.545199
  O      -1.570248     -4.130944     12.199365
  C      -2.457978     -5.511923      9.748408
  C      -2.852875     -5.397368      8.402886
  C      -3.929939     -4.551777      8.098620
  O      -4.278290     -4.228655      6.931019
  H      -2.934509     -2.535508      0.425754
  H      -7.472577      2.557377      1.241703
  H      -5.813763      0.232035      3.344842
  H      -4.950231     -0.690315      5.237477
  H      -6.381705     -3.776867      6.526164
  H     -10.734630      0.580937      3.491167
  H      -8.686719     -2.085861      2.501265
  H      -5.757475     -4.066163      1.695517
  H      -0.558104     -7.568083      7.086955
  H      -1.318986     -5.591394     13.614397
  H      -3.004851     -4.925327     10.486010
  H      -4.537223     -4.134716      8.919306
  N      -1.737468     -3.734628      5.228893
  N      -0.942499     -2.796682      4.889167
  H      -1.186623     -2.163583      4.116803
  H      -0.102383     -2.605665      5.438353
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419153969141
  N      -3.118921     -3.468462      2.989510
  C      -2.232133     -4.204943      2.079781
  C      -1.947874     -5.588300      2.629355
  N      -3.126429     -6.024017      3.422250
  C      -4.354402     -6.118779      2.567997
  C      -5.569494     -5.947433      3.448496
  N      -5.403076     -4.775539      4.326051
  Mo     -3.436790     -4.432145      4.985263
  N      -2.672999     -6.177892      6.081405
  C      -2.038437     -7.195885      5.242341
  C      -2.883879     -7.362856      4.022987
  H      -1.986924     -8.160842      5.768472
  H      -1.002779     -6.905934      4.986061
  H      -3.855479     -7.785967      4.308071
  H      -2.422374     -8.021587      3.271205
  H      -6.470935     -5.879350      2.823236
  H      -5.711979     -6.836657      4.088414
  H      -4.317902     -5.325468      1.817306
  H      -4.352655     -7.088622      2.046400
  H      -1.285127     -3.663955      1.912132
  H      -2.708134     -4.307221      1.092850
  H      -1.075747     -5.594846      3.292529
  H      -1.768096     -6.304012      1.810233
  C      -3.716523     -2.374664      2.471091
  C      -3.591863     -2.003114      1.096029
  C      -4.327941     -0.971205      0.543077
  Cl     -4.098372     -0.671681     -1.139020
  C      -5.200078     -0.145745      1.318904
  C      -6.100708      0.884579      0.762978
  O      -6.513247      0.912981     -0.389910
  C      -6.531258      2.075413      1.644508
  O      -5.903264      2.502130      2.590111
  C      -5.202357     -0.390762      2.683047
  C      -4.499494     -1.460492      3.272528
  C      -4.514166     -1.531107      4.674046
  O      -4.027603     -2.460315      5.381015
  C      -6.483660     -3.885771      4.379355
  C      -6.902904     -3.426973      5.642734
  C      -7.929513     -2.502582      5.789496
  Cl     -8.301772     -1.984762      7.397780
  C      -8.604048     -1.976144      4.662916
  C      -9.663113     -0.946469      4.723945
  O     -10.441693     -0.766271      5.650387
  C      -9.746068      0.088210      3.581626
  O      -8.787939      0.448028      2.928841
  C      -8.213299     -2.462151      3.411746
  C      -7.188214     -3.393637      3.236953
  C      -6.778514     -3.640456      1.837595
  O      -7.447677     -3.342965      0.860101
  C      -2.235060     -6.179153      7.365463
  C      -1.148650     -6.996484      7.797838
  C      -0.752494     -7.057982      9.121428
  Cl      0.641906     -8.011772      9.469030
  C      -1.415450     -6.328416     10.156466
  C      -1.097367     -6.451545     11.593881
  O      -0.570151     -7.425732     12.117268
  C      -1.378045     -5.263528     12.539144
  O      -1.559056     -4.116643     12.190448
  C      -2.455594     -5.505331      9.746134
  C      -2.853720     -5.394182      8.401243
  C      -3.933630     -4.551851      8.097547
  O      -4.285146     -4.231996      6.929957
  H      -2.925248     -2.538014      0.426950
  H      -7.437472      2.577750      1.233375
  H      -5.801917      0.240389      3.337912
  H      -4.957153     -0.691003      5.232812
  H      -6.397710     -3.801591      6.527699
  H     -10.748140      0.572462      3.513111
  H      -8.691570     -2.083673      2.507553
  H      -5.764888     -4.074508      1.698772
  H      -0.561577     -7.567389      7.084868
  H      -1.298840     -5.572241     13.608935
  H      -3.001354     -4.917688     10.483725
  H      -4.540982     -4.135182      8.918409
  N      -1.745348     -3.733714      5.231233
  N      -0.952146     -2.794027      4.892863
  H      -1.195249     -2.163314      4.118168
  H      -0.111131     -2.603305      5.440745
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419142418258
  N      -3.117483     -3.465670      2.996576
  C      -2.223709     -4.199824      2.091771
  C      -1.945362     -5.585568      2.638788
  N      -3.129122     -6.021425      3.423995
  C      -4.352816     -6.109844      2.563079
  C      -5.572226     -5.945851      3.438983
  N      -5.407578     -4.781683      4.327053
  Mo     -3.444280     -4.433375      4.989037
  N      -2.677896     -6.181024      6.082472
  C      -2.048855     -7.201789      5.242619
  C      -2.893954     -7.362555      4.022244
  H      -2.002918     -8.167474      5.768082
  H      -1.011522     -6.917747      4.986822
  H      -3.867976     -7.781515      4.304945
  H      -2.434410     -8.021822      3.269703
  H      -6.469566     -5.869641      2.808607
  H      -5.720433     -6.840363      4.070023
  H      -4.313681     -5.309798      1.819736
  H      -4.348170     -7.075346      2.033353
  H      -1.274939     -3.659032      1.933941
  H      -2.691655     -4.298204      1.100659
  H      -1.076932     -5.595809      3.306569
  H      -1.762398     -6.299089      1.818402
  C      -3.716133     -2.373706      2.475735
  C      -3.585293     -1.999331      1.101852
  C      -4.327279     -0.973565      0.545609
  Cl     -4.092503     -0.669977     -1.135227
  C      -5.211370     -0.157062      1.317328
  C      -6.122716      0.861416      0.757164
  O      -6.541488      0.875138     -0.393676
  C      -6.557306      2.055869      1.632630
  O      -5.934134      2.485954      2.579565
  C      -5.217187     -0.400532      2.681480
  C      -4.508772     -1.464940      3.274059
  C      -4.531200     -1.536816      4.675351
  O      -4.045488     -2.464434      5.384631
  C      -6.489715     -3.892754      4.380453
  C      -6.917487     -3.442272      5.643545
  C      -7.939822     -2.512399      5.787996
  Cl     -8.323656     -2.004277      7.396489
  C      -8.599040     -1.971915      4.659115
  C      -9.647324     -0.930829      4.718172
  O     -10.439028     -0.755529      5.634218
  C      -9.703252      0.116553      3.585539
  O      -8.733426      0.468160      2.945842
  C      -8.201693     -2.451888      3.407778
  C      -7.182428     -3.390113      3.235732
  C      -6.762712     -3.635850      1.839330
  O      -7.412915     -3.315051      0.856493
  C      -2.235617     -6.181609      7.364658
  C      -1.149372     -7.000710      7.794051
  C      -0.747648     -7.060238      9.115998
  Cl      0.646741     -8.015691      9.459474
  C      -1.404730     -6.326984     10.152255
  C      -1.079819     -6.446328     11.588381
  O      -0.559183     -7.422897     12.113929
  C      -1.361206     -5.257718     12.532707
  O      -1.547496     -4.111996     12.183058
  C      -2.445848     -5.503594      9.744918
  C      -2.849651     -5.394417      8.401606
  C      -3.932077     -4.553840      8.101327
  O      -4.288619     -4.235683      6.934785
  H      -2.909870     -2.527877      0.436544
  H      -7.463363      2.554846      1.216510
  H      -5.826427      0.224937      3.332976
  H      -4.981858     -0.699400      5.232129
  H      -6.420727     -3.824758      6.529775
  H     -10.696424      0.618505      3.514614
  H      -8.669074     -2.063230      2.502098
  H      -5.756310     -4.089415      1.709179
  H      -0.566962     -7.574584      7.079608
  H      -1.283238     -5.565804     13.602786
  H      -2.988075     -4.914320     10.483850
  H      -4.537344     -4.137870      8.924079
  N      -1.754713     -3.731596      5.242132
  N      -0.963300     -2.789745      4.905937
  H      -1.203801     -2.162384      4.127753
  H      -0.123774     -2.597296      5.455418
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419161538483
  N      -3.119297     -3.469785      2.989965
  C      -2.226992     -4.204408      2.084226
  C      -1.945083     -5.588316      2.633677
  N      -3.127154     -6.024965      3.421193
  C      -4.352353     -6.117519      2.562398
  C      -5.570251     -5.951103      3.439839
  N      -5.405919     -4.783073      4.322508
  Mo     -3.442561     -4.435087      4.984701
  N      -2.677854     -6.180930      6.081091
  C      -2.045610     -7.200670      5.242781
  C      -2.889507     -7.364489      4.021853
  H      -1.997929     -8.165810      5.769060
  H      -1.008640     -6.914626      4.987767
  H      -3.863073     -7.784481      4.304333
  H      -2.428123     -8.024100      3.270772
  H      -6.469946     -5.880312      2.812319
  H      -5.714977     -6.843187      4.075005
  H      -4.314800     -5.320447      1.816032
  H      -4.347674     -7.085163      2.036545
  H      -1.279644     -3.662450      1.922100
  H      -2.697580     -4.305475      1.094519
  H      -1.076093     -5.595312      3.300786
  H      -1.761212     -6.303138      1.814619
  C      -3.714981     -2.375973      2.469885
  C      -3.582737     -2.001424      1.096413
  C      -4.319008     -0.970726      0.541644
  Cl     -4.081927     -0.665377     -1.138639
  C      -5.199764     -0.151272      1.313825
  C      -6.101982      0.876021      0.754352
  O      -6.510390      0.901002     -0.400013
  C      -6.545534      2.060389      1.638504
  O      -5.922263      2.485902      2.587626
  C      -5.208677     -0.397152      2.677472
  C      -4.504509     -1.464985      3.269166
  C      -4.525801     -1.536877      4.670467
  O      -4.040334     -2.465178      5.378975
  C      -6.488087     -3.894391      4.377975
  C      -6.910385     -3.445466      5.643772
  C      -7.933924     -2.518295      5.794957
  Cl     -8.311199     -2.012731      7.405546
  C      -8.601425     -1.979688      4.670186
  C      -9.654338     -0.943821      4.735988
  O     -10.438297     -0.769568      5.659015
  C      -9.725791      0.100429      3.601897
  O      -8.762034      0.458438      2.956396
  C      -8.208814     -2.456427      3.416218
  C      -7.186784     -3.390469      3.236776
  C      -6.772381     -3.627238      1.837414
  O      -7.429163     -3.304196      0.859644
  C      -2.237595     -6.179694      7.364020
  C      -1.151932     -6.997906      7.796212
  C      -0.752230     -7.055523      9.118972
  Cl      0.641821     -8.010232      9.465649
  C      -1.411117     -6.321039     10.153096
  C      -1.088529     -6.438747     11.589877
  O      -0.568633     -7.414620     12.117430
  C      -1.373074     -5.249577     12.532457
  O      -1.557990     -4.104132     12.181134
  C      -2.451703     -5.498325      9.742973
  C      -2.853481     -5.391103      8.398962
  C      -3.936223     -4.551720      8.096231
  O      -4.292066     -4.235992      6.928928
  H      -2.910236     -2.532773      0.430329
  H      -7.443094      2.569176      1.216509
  H      -5.814964      0.230507      3.329670
  H      -4.974230     -0.698648      5.227809
  H      -6.407963     -3.828525      6.526726
  H     -10.720464      0.600385      3.540398
  H      -8.681379     -2.066689      2.513720
  H      -5.760219     -4.064353      1.699007
  H      -0.568144     -7.572892      7.083844
  H      -1.298854     -5.556600     13.603080
  H      -2.995270     -4.908144     10.480187
  H      -4.541989     -4.134897      8.918166
  N      -1.752749     -3.734375      5.235712
  N      -0.960341     -2.793392      4.898590
  H      -1.202427     -2.163531      4.123018
  H      -0.123156     -2.599016      5.450939
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419124169768
  N      -3.123154     -3.473634      2.987386
  C      -2.232746     -4.208281      2.079731
  C      -1.946720     -5.590604      2.630734
  N      -3.126961     -6.028585      3.420103
  C      -4.352945     -6.124676      2.562493
  C      -5.570187     -5.955402      3.440330
  N      -5.406222     -4.784435      4.319161
  Mo     -3.443063     -4.438301      4.983068
  N      -2.678466     -6.182233      6.080613
  C      -2.043533     -7.201084      5.243230
  C      -2.886420     -7.367208      4.021933
  H      -1.994273     -8.165747      5.770144
  H      -1.006936     -6.913163      4.988692
  H      -3.859295     -7.788780      4.304334
  H      -2.423441     -8.026390      3.271462
  H      -6.471083     -5.887997      2.814305
  H      -5.713292     -6.845462      4.078701
  H      -4.315471     -5.330793      1.812737
  H      -4.348282     -7.094406      2.040571
  H      -1.286867     -3.665040      1.913304
  H      -2.706611     -4.311634      1.091746
  H      -1.077019     -5.594519      3.297053
  H      -1.762024     -6.306150      1.812527
  C      -3.717806     -2.378356      2.468718
  C      -3.586438     -2.003051      1.095590
  C      -4.319555     -0.968640      0.543161
  Cl     -4.082065     -0.660967     -1.136497
  C      -5.196671     -0.147071      1.316929
  C      -6.093750      0.886036      0.759615
  O      -6.493943      0.922279     -0.397306
  C      -6.538335      2.066131      1.648547
  O      -5.920639      2.479652      2.606839
  C      -5.206154     -0.395710      2.680094
  C      -4.504453     -1.466235      3.269720
  C      -4.523870     -1.539003      4.670929
  O      -4.038994     -2.468811      5.377834
  C      -6.486730     -3.893947      4.372917
  C      -6.909389     -3.445628      5.639070
  C      -7.933592     -2.519430      5.790924
  Cl     -8.311809     -2.015062      7.401534
  C      -8.601589     -1.980967      4.666243
  C      -9.657893     -0.948681      4.732447
  O     -10.434547     -0.770490      5.660996
  C      -9.722888      0.104475      3.606298
  O      -8.757913      0.460750      2.961218
  C      -8.207910     -2.456045      3.412100
  C      -7.184648     -3.388487      3.231676
  C      -6.768851     -3.619462      1.831786
  O      -7.434547     -3.312117      0.854891
  C      -2.239215     -6.179391      7.364186
  C      -1.152147     -6.994873      7.797818
  C      -0.753164     -7.050495      9.120987
  Cl      0.642190     -8.002592      9.469408
  C      -1.414188     -6.316649     10.154015
  C      -1.092121     -6.433016     11.591036
  O      -0.563914     -7.404853     12.117794
  C      -1.372027     -5.240903     12.531239
  O      -1.555412     -4.096014     12.177236
  C      -2.456232     -5.496432      9.742504
  C      -2.857338     -5.391242      8.398183
  C      -3.941879     -4.554643      8.094016
  O      -4.297621     -4.241120      6.926199
  H      -2.916976     -2.535918      0.427673
  H      -7.450669      2.562958      1.244785
  H      -5.809617      0.232519      3.334203
  H      -4.969864     -0.700437      5.229618
  H      -6.407588     -3.830388      6.521772
  H     -10.718895      0.600802      3.537843
  H      -8.680566     -2.065946      2.509995
  H      -5.759241     -4.061221      1.691198
  H      -0.566500     -7.569372      7.086682
  H      -1.291364     -5.544233     13.602425
  H      -3.001549     -4.906754     10.478789
  H      -4.548810     -4.138440      8.915391
  N      -1.753623     -3.737020      5.233877
  N      -0.961356     -2.795308      4.898243
  H      -1.206826     -2.160224      4.127965
  H      -0.124531     -2.601729      5.451487
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419183251563
  N      -3.123583     -3.471904      2.993588
  C      -2.230939     -4.206380      2.087882
  C      -1.948742     -5.590337      2.637056
  N      -3.131666     -6.028017      3.422399
  C      -4.355077     -6.120546      2.561037
  C      -5.574995     -5.954721      3.435845
  N      -5.411623     -4.788632      4.321349
  Mo     -3.449946     -4.439698      4.986496
  N      -2.682457     -6.184553      6.081864
  C      -2.051289     -7.205310      5.243781
  C      -2.894788     -7.368086      4.022533
  H      -2.004853     -8.170299      5.770454
  H      -1.013918     -6.920643      4.988761
  H      -3.868706     -7.787695      4.304414
  H      -2.433467     -8.027469      3.271186
  H      -6.472903     -5.881139      2.806046
  H      -5.722623     -6.847956      4.068782
  H      -4.315636     -5.323436      1.814642
  H      -4.349076     -7.088052      2.035019
  H      -1.283510     -3.664316      1.926423
  H      -2.701214     -4.307101      1.097979
  H      -1.080742     -5.596873      3.305516
  H      -1.763067     -6.304543      1.817880
  C      -3.716520     -2.375991      2.474301
  C      -3.581423     -1.999286      1.101784
  C      -4.313928     -0.965343      0.547817
  Cl     -4.072627     -0.657218     -1.131197
  C      -5.192849     -0.144141      1.320168
  C      -6.091288      0.886990      0.761755
  O      -6.499064      0.916649     -0.392746
  C      -6.530627      2.072335      1.646912
  O      -5.902569      2.499173      2.592352
  C      -5.205519     -0.393726      2.683214
  C      -4.505720     -1.464941      3.273781
  C      -4.532453     -1.540934      4.674707
  O      -4.052250     -2.472450      5.382564
  C      -6.493492     -3.899190      4.374379
  C      -6.923511     -3.455193      5.639201
  C      -7.947678     -2.528038      5.787357
  Cl     -8.334923     -2.028299      7.397345
  C      -8.607048     -1.984253      4.660052
  C      -9.660193     -0.948179      4.722934
  O     -10.450631     -0.778372      5.641216
  C      -9.718616      0.105362      3.596313
  O      -8.749664      0.463921      2.958842
  C      -8.207330     -2.457278      3.406981
  C      -7.185409     -3.391982      3.230880
  C      -6.764618     -3.628240      1.833336
  O      -7.417297     -3.305915      0.852500
  C      -2.239544     -6.180998      7.364008
  C      -1.151616     -6.996841      7.794999
  C      -0.747966     -7.050755      9.116728
  Cl      0.648037     -8.003209      9.461816
  C      -1.404870     -6.315013     10.151104
  C      -1.077361     -6.429229     11.587059
  O      -0.546192     -7.399954     12.112916
  C      -1.348826     -5.233788     12.525607
  O      -1.533745     -4.089735     12.169737
  C      -2.448487     -5.495432      9.742299
  C      -2.854393     -5.391987      8.399250
  C      -3.941429     -4.557541      8.097904
  O      -4.301438     -4.245575      6.930910
  H      -2.909725     -2.531315      0.435462
  H      -7.436121      2.575021      1.234640
  H      -5.811844      0.233091      3.335942
  H      -4.981731     -0.703669      5.232747
  H      -6.427297     -3.842396      6.523828
  H     -10.712538      0.606087      3.528504
  H      -8.674806     -2.065388      2.502917
  H      -5.759458     -4.082498      1.699221
  H      -0.569157     -7.572782      7.082355
  H      -1.260142     -5.534173     13.597014
  H      -2.991414     -4.905137     10.479847
  H      -4.547183     -4.142282      8.920649
  N      -1.761576     -3.736004      5.241390
  N      -0.971010     -2.792342      4.907609
  H      -1.213876     -2.160939      4.133434
  H      -0.133257     -2.599267      5.459619
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419152945718
  N      -3.121889     -3.473200      2.994196
  C      -2.226080     -4.207766      2.091645
  C      -1.947320     -5.592505      2.640811
  N      -3.133380     -6.029419      3.421946
  C      -4.353944     -6.119814      2.556373
  C      -5.577026     -5.955727      3.427221
  N      -5.414428     -4.793259      4.317665
  Mo     -3.455050     -4.441668      4.985507
  N      -2.686410     -6.186383      6.081268
  C      -2.057894     -7.209622      5.244314
  C      -2.900633     -7.370185      4.022252
  H      -2.014899     -8.174428      5.771755
  H      -1.019411     -6.928512      4.989939
  H      -3.875950     -7.787340      4.302953
  H      -2.440158     -8.030631      3.271308
  H      -6.472166     -5.877862      2.793990
  H      -5.728667     -6.851003      4.056255
  H      -4.312123     -5.320792      1.812166
  H      -4.346243     -7.086012      2.027926
  H      -1.277594     -3.666242      1.934732
  H      -2.692208     -4.307331      1.099646
  H      -1.081591     -5.600220      3.312133
  H      -1.759604     -6.306442      1.821841
  C      -3.713294     -2.377612      2.472789
  C      -3.573392     -2.000833      1.100709
  C      -4.305614     -0.968413      0.543709
  Cl     -4.059934     -0.661091     -1.134893
  C      -5.189091     -0.148895      1.312746
  C      -6.089077      0.879098      0.751305
  O      -6.491701      0.908154     -0.404999
  C      -6.529490      2.066558      1.633360
  O      -5.908133      2.490051      2.584597
  C      -5.205843     -0.397572      2.675870
  C      -4.506648     -1.467635      3.269304
  C      -4.540422     -1.544482      4.670093
  O      -4.063917     -2.476322      5.380055
  C      -6.498023     -3.905369      4.374827
  C      -6.933149     -3.474292      5.642081
  C      -7.956566     -2.546907      5.795163
  Cl     -8.350805     -2.063728      7.408482
  C      -8.609228     -1.989947      4.670565
  C      -9.658665     -0.950239      4.739344
  O     -10.457213     -0.790970      5.652299
  C      -9.710468      0.112061      3.620464
  O      -8.740075      0.467732      2.983821
  C      -8.204502     -2.450234      3.414419
  C      -7.183597     -3.385187      3.233361
  C      -6.755739     -3.607704      1.835711
  O      -7.390885     -3.250511      0.855451
  C      -2.241078     -6.180450      7.362317
  C      -1.153187     -6.996620      7.792732
  C      -0.746023     -7.047166      9.113473
  Cl      0.650403     -7.999571      9.457221
  C      -1.399381     -6.307571     10.147465
  C      -1.067653     -6.416600     11.582823
  O      -0.545471     -7.389706     12.113249
  C      -1.347390     -5.222035     12.520049
  O      -1.536228     -4.078960     12.163164
  C      -2.443962     -5.488893      9.739281
  C      -2.853468     -5.388851      8.397075
  C      -3.943059     -4.557249      8.096624
  O      -4.306863     -4.248820      6.929829
  H      -2.898460     -2.532206      0.437090
  H      -7.436709      2.566176      1.220880
  H      -5.816224      0.228228      3.325925
  H      -4.993609     -0.708021      5.226228
  H      -6.441104     -3.870913      6.524851
  H     -10.702713      0.616346      3.553697
  H      -8.666194     -2.047147      2.512163
  H      -5.747075     -4.054265      1.703111
  H      -0.573610     -7.575454      7.080001
  H      -1.262470     -5.522053     13.591883
  H      -2.984871     -4.896669     10.476830
  H      -4.548133     -4.141992      8.919890
  N      -1.768074     -3.735518      5.245546
  N      -0.978624     -2.790334      4.913688
  H      -1.216971     -2.164110      4.133938
  H      -0.142695     -2.595215      5.467697
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419195860370
  N      -3.122933     -3.473906      2.993342
  C      -2.226953     -4.207923      2.090552
  C      -1.947167     -5.592352      2.639895
  N      -3.133014     -6.029997      3.421006
  C      -4.353659     -6.121383      2.555500
  C      -5.576681     -5.957432      3.426447
  N      -5.414503     -4.794487      4.316218
  Mo     -3.455548     -4.442633      4.984815
  N      -2.686915     -6.186927      6.080765
  C      -2.057598     -7.209737      5.244001
  C      -2.899759     -7.370557      4.021554
  H      -2.014434     -8.174569      5.771388
  H      -1.019087     -6.928280      4.990122
  H      -3.875059     -7.787985      4.301826
  H      -2.438671     -8.030854      3.270863
  H      -6.472242     -5.880618      2.793707
  H      -5.727590     -6.852491      4.055935
  H      -4.312300     -5.322668      1.811026
  H      -4.345419     -7.087851      2.027549
  H      -1.278960     -3.665714      1.933070
  H      -2.693368     -4.307831      1.098675
  H      -1.081599     -5.599217      3.311446
  H      -1.758693     -6.306333      1.821141
  C      -3.713052     -2.377333      2.472582
  C      -3.571548     -1.999294      1.101068
  C      -4.302076     -0.965307      0.544710
  Cl     -4.053967     -0.655637     -1.133140
  C      -5.185954     -0.146218      1.313654
  C      -6.083944      0.883728      0.752267
  O      -6.483608      0.915512     -0.404979
  C      -6.531071      2.065753      1.637964
  O      -5.909342      2.490379      2.588524
  C      -5.204551     -0.396498      2.676406
  C      -4.506390     -1.467519      3.269418
  C      -4.540815     -1.545246      4.670111
  O      -4.064553     -2.477579      5.379546
  C      -6.498056     -3.906552      4.373447
  C      -6.931174     -3.474241      5.641035
  C      -7.954094     -2.546501      5.794954
  Cl     -8.345940     -2.061576      7.408222
  C      -8.608479     -1.990714      4.670804
  C      -9.658352     -0.951491      4.740299
  O     -10.452460     -0.789133      5.656614
  C      -9.709461      0.112221      3.622885
  O      -8.738538      0.468478      2.987249
  C      -8.205876     -2.452175      3.414447
  C      -7.185125     -3.387130      3.232424
  C      -6.759391     -3.610018      1.834217
  O      -7.404137     -3.269279      0.854344
  C      -2.241782     -6.180363      7.361906
  C      -1.153838     -6.996127      7.792805
  C      -0.746666     -7.045803      9.113622
  Cl      0.649829     -7.997891      9.457905
  C      -1.400185     -6.305764     10.147130
  C      -1.068468     -6.414055     11.582546
  O      -0.544676     -7.386185     12.113163
  C      -1.347159     -5.218501     12.518787
  O      -1.538156     -4.076115     12.160813
  C      -2.444981     -5.487582      9.738479
  C      -2.854541     -5.388414      8.396249
  C      -3.944953     -4.557936      8.095536
  O      -4.309399     -4.250638      6.928681
  H      -2.896517     -2.530547      0.437445
  H      -7.434636      2.568634      1.221688
  H      -5.815049      0.229062      3.326611
  H      -4.994160     -0.709131      5.226625
  H      -6.437551     -3.870301      6.523237
  H     -10.700109      0.619922      3.559014
  H      -8.668843     -2.049657      2.512628
  H      -5.756987     -4.069673      1.699275
  H      -0.574170     -7.575464      7.080582
  H      -1.264978     -5.517951     13.590985
  H      -2.986148     -4.895186     10.475695
  H      -4.550079     -4.142875      8.918858
  N      -1.769003     -3.735922      5.245558
  N      -0.979594     -2.790355      4.914428
  H      -1.219666     -2.161362      4.137483
  H      -0.144466     -2.595004      5.469551
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419188246904
  N      -3.127086     -3.475660      2.994957
  C      -2.231684     -4.209381      2.091306
  C      -1.950604     -5.593569      2.640535
  N      -3.136044     -6.032169      3.421584
  C      -4.356564     -6.124622      2.555995
  C      -5.579620     -5.960809      3.426862
  N      -5.417932     -4.797600      4.316285
  Mo     -3.459430     -4.445590      4.986023
  N      -2.689644     -6.189199      6.081429
  C      -2.060020     -7.211733      5.244497
  C      -2.901994     -7.372673      4.021979
  H      -2.016597     -8.176593      5.771771
  H      -1.021565     -6.930022      4.990634
  H      -3.877143     -7.790553      4.302099
  H      -2.440523     -8.032610      3.271207
  H      -6.475302     -5.884321      2.794226
  H      -5.730456     -6.855825      4.056473
  H      -4.315360     -5.326376      1.810952
  H      -4.347727     -7.091428      2.028725
  H      -1.284074     -3.666785      1.932811
  H      -2.699068     -4.309406      1.099887
  H      -1.085088     -5.599622      3.312208
  H      -1.761411     -6.307342      1.821780
  C      -3.714305     -2.376640      2.475814
  C      -3.570415     -1.996190      1.105245
  C      -4.296545     -0.958130      0.550583
  Cl     -4.044127     -0.644523     -1.125834
  C      -5.178160     -0.137447      1.320338
  C      -6.071064      0.897774      0.760374
  O      -6.468990      0.934914     -0.397312
  C      -6.519333      2.076140      1.650089
  O      -5.897037      2.497773      2.601729
  C      -5.199847     -0.391488      2.682353
  C      -4.505905     -1.466145      3.273698
  C      -4.542604     -1.546875      4.674084
  O      -4.068845     -2.481437      5.382192
  C      -6.501066     -3.909063      4.370555
  C      -6.936231     -3.474132      5.636592
  C      -7.959848     -2.546563      5.786918
  Cl     -8.353979     -2.057559      7.398316
  C      -8.613013     -1.993914      4.660369
  C      -9.664974     -0.956477      4.725967
  O     -10.458053     -0.791467      5.642751
  C      -9.712742      0.108101      3.609206
  O      -8.739432      0.467383      2.978783
  C      -8.209062     -2.458986      3.405785
  C      -7.187823     -3.394094      3.227500
  C      -6.762976     -3.623602      1.830122
  O      -7.407045     -3.284466      0.849221
  C      -2.243648     -6.181574      7.362422
  C      -1.154667     -6.996046      7.793129
  C      -0.746037     -7.043852      9.113600
  Cl      0.651029     -7.995089      9.457825
  C      -1.398990     -6.303365     10.146992
  C      -1.065525     -6.410875     11.582099
  O      -0.530464     -7.378424     12.109877
  C      -1.330076     -5.209656     12.515211
  O      -1.511652     -4.066831     12.153687
  C      -2.445092     -5.486673      9.738627
  C      -2.856232     -5.389408      8.396746
  C      -3.948676     -4.561405      8.096561
  O      -4.315200     -4.256097      6.929876
  H      -2.896508     -2.528096      0.441048
  H      -7.427676      2.575895      1.240684
  H      -5.808950      0.234341      3.333518
  H      -4.995448     -0.711294      5.231742
  H      -6.443675     -3.868193      6.520277
  H     -10.702786      0.616750      3.543963
  H      -8.672121     -2.060350      2.502430
  H      -5.760353     -4.083140      1.696374
  H      -0.575265     -7.575851      7.081150
  H      -1.228831     -5.502627     13.587544
  H      -2.986309     -4.894338     10.475776
  H      -4.553579     -4.146982      8.920365
  N      -1.773527     -3.737626      5.247813
  N      -0.984740     -2.790909      4.918269
  H      -1.228638     -2.156585      4.146850
  H      -0.149044     -2.596993      5.473077
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419202993597
  N      -3.127470     -3.477011      2.996055
  C      -2.230988     -4.210760      2.093432
  C      -1.951116     -5.595265      2.642566
  N      -3.137855     -6.033632      3.421757
  C      -4.356985     -6.125144      2.554162
  C      -5.581609     -5.961756      3.422976
  N      -5.420059     -4.800417      4.314936
  Mo     -3.462703     -4.447538      4.986138
  N      -2.691693     -6.190880      6.081277
  C      -2.063680     -7.214759      5.244771
  C      -2.905574     -7.374553      4.022076
  H      -2.021916     -8.179495      5.772462
  H      -1.024716     -6.934885      4.990963
  H      -3.881298     -7.791310      4.301896
  H      -2.444735     -8.034934      3.271297
  H      -6.475810     -5.882820      2.788570
  H      -5.734772     -6.857730      4.050650
  H      -4.314407     -5.326268      1.809817
  H      -4.347428     -7.091475      2.026039
  H      -1.282997     -3.668347      1.936628
  H      -2.696933     -4.310317      1.101278
  H      -1.086553     -5.601679      3.315457
  H      -1.760999     -6.308881      1.823886
  C      -3.713925     -2.377878      2.476319
  C      -3.568161     -1.997199      1.105979
  C      -4.293744     -0.959308      0.550317
  Cl     -4.039315     -0.645871     -1.125819
  C      -5.176544     -0.138800      1.318956
  C      -6.069485      0.895801      0.758065
  O      -6.464656      0.934008     -0.400551
  C      -6.516830      2.075660      1.646357
  O      -5.892731      2.500245      2.595481
  C      -5.200205     -0.393161      2.680902
  C      -4.507085     -1.467851      3.273121
  C      -4.547225     -1.549510      4.673384
  O      -4.075712     -2.484777      5.382108
  C      -6.503499     -3.911979      4.370568
  C      -6.943041     -3.484395      5.637454
  C      -7.966489     -2.556789      5.789406
  Cl     -8.366568     -2.077476      7.402266
  C      -8.614501     -1.996521      4.663681
  C      -9.664926     -0.957526      4.731353
  O     -10.463722     -0.798719      5.644166
  C      -9.708501      0.111758      3.618758
  O      -8.734547      0.468809      2.988162
  C      -8.205945     -2.454112      3.407875
  C      -7.184941     -3.389179      3.227948
  C      -6.753866     -3.609939      1.831014
  O      -7.391374     -3.260300      0.849506
  C      -2.243771     -6.181708      7.361531
  C      -1.154165     -6.995757      7.791472
  C      -0.742785     -7.041218      9.111153
  Cl      0.655076     -7.991796      9.454071
  C      -1.393561     -6.298782     10.144562
  C      -1.056949     -6.402986     11.579152
  O      -0.523409     -7.370321     12.108822
  C      -1.323622     -5.201151     12.510864
  O      -1.517063     -4.060694     12.148028
  C      -2.440805     -5.483166      9.737001
  C      -2.854758     -5.388249      8.395819
  C      -3.949289     -4.562572      8.096612
  O      -4.318746     -4.259719      6.930200
  H      -2.893291     -2.529024      0.442686
  H      -7.423865      2.576336      1.235088
  H      -5.810734      0.232185      3.331189
  H      -5.001696     -0.714416      5.230444
  H      -6.454307     -3.884248      6.520651
  H     -10.699144      0.618875      3.550060
  H      -8.664565     -2.049110      2.505046
  H      -5.752378     -4.072298      1.698919
  H      -0.576458     -7.576991      7.079260
  H      -1.233375     -5.494692     13.584043
  H      -2.980717     -4.889841     10.474354
  H      -4.553640     -4.148389      8.920952
  N      -1.777654     -3.737878      5.250655
  N      -0.989798     -2.789913      4.922667
  H      -1.230750     -2.158909      4.147579
  H      -0.154980     -2.594998      5.478458
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419168849761
  N      -3.126061     -3.478764      2.996313
  C      -2.225879     -4.212121      2.097058
  C      -1.949035     -5.597274      2.646284
  N      -3.139188     -6.035352      3.420559
  C      -4.354980     -6.124810      2.548065
  C      -5.583133     -5.963179      3.412327
  N      -5.422822     -4.805662      4.309538
  Mo     -3.468299     -4.450193      4.984595
  N      -2.696283     -6.193090      6.080146
  C      -2.070612     -7.219414      5.245009
  C      -2.911194     -7.376956      4.021099
  H      -2.032539     -8.183990      5.773437
  H      -1.030431     -6.943180      4.992297
  H      -3.888443     -7.791290      4.299194
  H      -2.450758     -8.038331      3.270934
  H      -6.474414     -5.879998      2.774358
  H      -5.740570     -6.861310      4.035784
  H      -4.309643     -5.323997      1.806035
  H      -4.343301     -7.089828      2.017541
  H      -1.277054     -3.669844      1.944979
  H      -2.687502     -4.310554      1.102727
  H      -1.087202     -5.604461      3.322577
  H      -1.756013     -6.310492      1.827907
  C      -3.710157     -2.379365      2.474815
  C      -3.558452     -1.997776      1.105327
  C      -4.283017     -0.960750      0.546871
  Cl     -4.022320     -0.646407     -1.128200
  C      -5.171186     -0.142545      1.311823
  C      -6.064886      0.889442      0.747499
  O      -6.453671      0.927747     -0.413278
  C      -6.516950      2.068933      1.633942
  O      -5.895723      2.495231      2.584131
  C      -5.200336     -0.397033      2.673574
  C      -4.508121     -1.470812      3.268578
  C      -4.556052     -1.553898      4.668553
  O      -4.088352     -2.489733      5.379041
  C      -6.507947     -3.918823      4.370119
  C      -6.951950     -3.505146      5.639839
  C      -7.974323     -2.577262      5.798088
  Cl     -8.380627     -2.115876      7.414513
  C      -8.615779     -2.002521      4.676039
  C      -9.662196     -0.959791      4.750923
  O     -10.469712     -0.812675      5.657874
  C      -9.701138      0.117402      3.645724
  O      -8.724863      0.477100      3.020422
  C      -8.202630     -2.446008      3.416758
  C      -7.182729     -3.381080      3.230417
  C      -6.744144     -3.585012      1.833255
  O      -7.375232     -3.221490      0.852620
  C      -2.245985     -6.180995      7.359289
  C      -1.156527     -6.995265      7.789016
  C      -0.741340     -7.036531      9.107628
  Cl      0.657003     -7.986912      9.449335
  C      -1.388222     -6.289361     10.140190
  C      -1.046932     -6.387039     11.574104
  O      -0.526970     -7.358159     12.110310
  C      -1.328281     -5.187838     12.504845
  O      -1.516529     -4.046734     12.141392
  C      -2.436621     -5.475045      9.732939
  C      -2.854476     -5.384416      8.392698
  C      -3.952267     -4.562494      8.094357
  O      -4.326440     -4.264467      6.928203
  H      -2.879971     -2.528653      0.444920
  H      -7.421734      2.569955      1.218051
  H      -5.815471      0.226771      3.321103
  H      -5.015079     -0.720077      5.223836
  H      -6.466893     -3.915325      6.520365
  H     -10.688982      0.630698      3.582597
  H      -8.655198     -2.028229      2.516580
  H      -5.747646     -4.057594      1.700612
  H      -0.581936     -7.580080      7.077135
  H      -1.233777     -5.479847     13.578075
  H      -2.974468     -4.879425     10.470024
  H      -4.555736     -4.148286      8.919355
  N      -1.785119     -3.737486      5.255352
  N      -0.998505     -2.787556      4.930241
  H      -1.232593     -2.163663      4.147372
  H      -0.166488     -2.590008      5.489246
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419212890376
  N      -3.127286     -3.478833      2.996746
  C      -2.227750     -4.212052      2.096718
  C      -1.950373     -5.597180      2.645654
  N      -3.139976     -6.035575      3.420585
  C      -4.356318     -6.125847      2.548892
  C      -5.583909     -5.964253      3.413957
  N      -5.423586     -4.806000      4.310073
  Mo     -3.468861     -4.450708      4.985043
  N      -2.696699     -6.193510      6.080273
  C      -2.070550     -7.219340      5.244906
  C      -2.911158     -7.377084      4.021057
  H      -2.032012     -8.183990      5.773141
  H      -1.030491     -6.942578      4.992244
  H      -3.888180     -7.791829      4.299296
  H      -2.450561     -8.038221      3.270786
  H      -6.475793     -5.882019      2.776683
  H      -5.740350     -6.862019      4.038191
  H      -4.311799     -5.325427      1.806390
  H      -4.344614     -7.091151      2.018905
  H      -1.279126     -3.669642      1.943885
  H      -2.690084     -4.310428      1.102694
  H      -1.088209     -5.604159      3.321563
  H      -1.757601     -6.310394      1.827231
  C      -3.709825     -2.378103      2.476280
  C      -3.556791     -1.995183      1.107326
  C      -4.279108     -0.956115      0.549728
  Cl     -4.016157     -0.639933     -1.124662
  C      -5.166395     -0.137335      1.315104
  C      -6.057574      0.897331      0.751513
  O      -6.445300      0.938244     -0.409522
  C      -6.513362      2.073007      1.640925
  O      -5.894879      2.496365      2.594275
  C      -5.196938     -0.393654      2.676487
  C      -4.506679     -1.469148      3.270661
  C      -4.555179     -1.553515      4.670522
  O      -4.088120     -2.490250      5.380250
  C      -6.508638     -3.919101      4.369050
  C      -6.950454     -3.499987      5.637776
  C      -7.973056     -2.571982      5.793760
  Cl     -8.376176     -2.102892      7.408756
  C      -8.617486     -2.003221      4.670360
  C      -9.665664     -0.962055      4.742760
  O     -10.466754     -0.808307      5.654338
  C      -9.703812      0.114712      3.637151
  O      -8.727265      0.473785      3.011811
  C      -8.207280     -2.453110      3.412350
  C      -7.187194     -3.388452      3.228351
  C      -6.753996     -3.601748      1.830915
  O      -7.387291     -3.241536      0.850500
  C      -2.246555     -6.181513      7.359542
  C      -1.156910     -6.995503      7.789298
  C      -0.741937     -7.036803      9.107993
  Cl      0.656182     -7.987324      9.450147
  C      -1.389234     -6.290177     10.140586
  C      -1.048429     -6.389031     11.574557
  O      -0.518586     -7.356501     12.107684
  C      -1.317603     -5.185635     12.503515
  O      -1.510072     -4.045868     12.138005
  C      -2.437690     -5.475936      9.733309
  C      -2.855401     -5.385257      8.393020
  C      -3.953460     -4.563719      8.094727
  O      -4.327765     -4.265721      6.928609
  H      -2.878743     -2.526310      0.446682
  H      -7.420402      2.572017      1.227631
  H      -5.811328      0.230423      3.324451
  H      -5.013660     -0.719838      5.226439
  H      -6.463299     -3.905849      6.519149
  H     -10.690953      0.629383      3.574470
  H      -8.663127     -2.041240      2.511181
  H      -5.755900     -4.070845      1.697709
  H      -0.582053     -7.580139      7.077516
  H      -1.224505     -5.476084     13.577291
  H      -2.975870     -4.880655     10.470377
  H      -4.556986     -4.149767      8.919808
  N      -1.785828     -3.737789      5.255782
  N      -0.999225     -2.787650      4.931184
  H      -1.238086     -2.157576      4.154739
  H      -0.166949     -2.590967      5.490120
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419206247452
  N      -3.130739     -3.480776      2.999237
  C      -2.230797     -4.213601      2.099232
  C      -1.953367     -5.598928      2.647746
  N      -3.143521     -6.037826      3.421415
  C      -4.358895     -6.127792      2.548464
  C      -5.587420     -5.966750      3.412284
  N      -5.427334     -4.809761      4.310088
  Mo     -3.473546     -4.453935      4.986571
  N      -2.699703     -6.196377      6.080843
  C      -2.074797     -7.222897      5.245335
  C      -2.915460     -7.379658      4.021444
  H      -2.037271     -8.187611      5.773520
  H      -1.034444     -6.947324      4.992580
  H      -3.892763     -7.793916      4.299452
  H      -2.455213     -8.040804      3.270961
  H      -6.478402     -5.882901      2.773969
  H      -5.745495     -6.865263      4.035070
  H      -4.313665     -5.326924      1.806390
  H      -4.346431     -7.092793      2.017986
  H      -1.282152     -3.671061      1.947003
  H      -2.692826     -4.311528      1.105034
  H      -1.091788     -5.605884      3.324431
  H      -1.759690     -6.311715      1.829171
  C      -3.711476     -2.378626      2.479604
  C      -3.556099     -1.993815      1.111385
  C      -4.275951     -0.952676      0.554426
  Cl     -4.009123     -0.633513     -1.118736
  C      -5.162885     -0.133526      1.319801
  C      -6.051704      0.903383      0.756639
  O      -6.437668      0.947274     -0.404898
  C      -6.508563      2.077186      1.647785
  O      -5.886474      2.503700      2.597428
  C      -5.196247     -0.392432      2.680615
  C      -4.508543     -1.469906      3.274121
  C      -4.560187     -1.556653      4.673667
  O      -4.095424     -2.494943      5.382792
  C      -6.511977     -3.922139      4.367598
  C      -6.959199     -3.506334      5.635463
  C      -7.981814     -2.577917      5.789365
  Cl     -8.391862     -2.112968      7.403789
  C      -8.620399     -2.005287      4.664504
  C      -9.668161     -0.963489      4.734737
  O     -10.473084     -0.811290      5.643153
  C      -9.699676      0.116789      3.632259
  O      -8.721939      0.470796      3.005829
  C      -8.204892     -2.452169      3.407198
  C      -7.184988     -3.388082      3.225366
  C      -6.746117     -3.598718      1.829247
  O      -7.374283     -3.234055      0.847168
  C      -2.247565     -6.182969      7.359479
  C      -1.157008     -6.996212      7.788420
  C      -0.738995     -7.034878      9.106234
  Cl      0.659841     -7.984774      9.447161
  C      -1.384006     -6.286428     10.138879
  C      -1.039722     -6.382642     11.572203
  O      -0.505300     -7.347788     12.104976
  C      -1.302566     -5.175869     12.498583
  O      -1.491574     -4.036405     12.130313
  C      -2.433887     -5.473559      9.732551
  C      -2.854732     -5.385519      8.393060
  C      -3.955292     -4.566824      8.096167
  O      -4.333303     -4.271659      6.930534
  H      -2.877773     -2.524768      0.450925
  H      -7.415026      2.577144      1.234437
  H      -5.810760      0.231333      3.328728
  H      -5.019651     -0.723828      5.229998
  H      -6.476521     -3.915259      6.517850
  H     -10.689085      0.625581      3.558108
  H      -8.656263     -2.037607      2.505055
  H      -5.748571     -4.069801      1.698901
  H      -0.583734     -7.582214      7.076545
  H      -1.199632     -5.462105     13.572579
  H      -2.970878     -4.877488     10.469823
  H      -4.557813     -4.153240      8.922169
  N      -1.791474     -3.739077      5.259623
  N      -1.005924     -2.787344      4.937003
  H      -1.246033     -2.155220      4.162575
  H      -0.173333     -2.591444      5.495789
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419217648907
  N      -3.132082     -3.482749      2.999902
  C      -2.231252     -4.215490      2.100679
  C      -1.954447     -5.600908      2.649274
  N      -3.145640     -6.039888      3.421292
  C      -4.359788     -6.129589      2.546602
  C      -5.589545     -5.968818      3.408721
  N      -5.429941     -4.812974      4.308087
  Mo     -3.477276     -4.456456      4.986400
  N      -2.702374     -6.198216      6.080592
  C      -2.078507     -7.225844      5.245659
  C      -2.918848     -7.381924      4.021479
  H      -2.042325     -8.190380      5.774304
  H      -1.037730     -6.951720      4.993098
  H      -3.896630     -7.795338      4.299068
  H      -2.458843     -8.043436      3.271164
  H      -6.479503     -5.883555      2.769170
  H      -5.749218     -6.867936      4.030221
  H      -4.313479     -5.328534      1.804773
  H      -4.346511     -7.094436      2.015874
  H      -1.282431     -3.672945      1.949588
  H      -2.692298     -4.313116      1.105968
  H      -1.093809     -5.607791      3.327148
  H      -1.759579     -6.313569      1.830870
  C      -3.710563     -2.379393      2.480337
  C      -3.551990     -1.993408      1.112821
  C      -4.269084     -0.950538      0.555536
  Cl     -3.998040     -0.629780     -1.116628
  C      -5.156465     -0.130952      1.319922
  C      -6.042457      0.908024      0.756252
  O      -6.423152      0.956349     -0.406866
  C      -6.499227      2.081402      1.647897
  O      -5.878261      2.505456      2.599432
  C      -5.193326     -0.391603      2.680327
  C      -4.508347     -1.470629      3.274132
  C      -4.563939     -1.559185      4.673424
  O      -4.101888     -2.498790      5.382597
  C      -6.514924     -3.925595      4.366231
  C      -6.965040     -3.514363      5.634508
  C      -7.988012     -2.586447      5.789326
  Cl     -8.401891     -2.127308      7.404393
  C      -8.623849     -2.009776      4.664962
  C      -9.671698     -0.968067      4.736401
  O     -10.480130     -0.820248      5.642419
  C      -9.702558      0.114266      3.635875
  O      -8.722583      0.475509      3.017135
  C      -8.205530     -2.452287      3.407051
  C      -7.185228     -3.387598      3.224289
  C      -6.743401     -3.593669      1.828387
  O      -7.369498     -3.225574      0.846249
  C      -2.248654     -6.183002      7.358633
  C      -1.157504     -6.995582      7.787257
  C      -0.737045     -7.031544      9.104378
  Cl      0.662375     -7.980829      9.444637
  C      -1.380165     -6.281008     10.136669
  C      -1.033085     -6.374035     11.569516
  O      -0.497095     -7.337714     12.103355
  C      -1.294385     -5.165205     12.493640
  O      -1.487168     -4.027102     12.123110
  C      -2.431193     -5.469414      9.730723
  C      -2.854585     -5.384137      8.391870
  C      -3.957493     -4.568216      8.095711
  O      -4.338618     -4.276171      6.930322
  H      -2.873140     -2.524676      0.453149
  H      -7.408188      2.579473      1.237804
  H      -5.808524      0.232068      3.327875
  H      -5.024674     -0.726958      5.229584
  H      -6.484395     -3.926503      6.516517
  H     -10.689984      0.627722      3.567785
  H      -8.654751     -2.034601      2.505292
  H      -5.746893     -4.066948      1.698334
  H      -0.585678     -7.583227      7.075572
  H      -1.192529     -5.449456     13.568267
  H      -2.967229     -4.872359     10.467901
  H      -4.559422     -4.154788      8.922233
  N      -1.796229     -3.739762      5.262139
  N      -1.011584     -2.786661      4.941482
  H      -1.250097     -2.155710      4.165599
  H      -0.179965     -2.590137      5.501501
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419219913388
  N      -3.129871     -3.483031      2.999977
  C      -2.226134     -4.215244      2.103252
  C      -1.952134     -5.601446      2.651376
  N      -3.145912     -6.040209      3.419720
  C      -4.357814     -6.128615      2.541696
  C      -5.590001     -5.969447      3.400788
  N      -5.431408     -4.816172      4.303530
  Mo     -3.480827     -4.457712      4.984889
  N      -2.705665     -6.199401      6.079215
  C      -2.083177     -7.228566      5.245325
  C      -2.922229     -7.382781      4.019997
  H      -2.049866     -8.193085      5.774323
  H      -1.041425     -6.957024      4.994070
  H      -3.901143     -7.794467      4.296103
  H      -2.462378     -8.044946      3.270155
  H      -6.478081     -5.881582      2.758930
  H      -5.752129     -6.870010      4.019467
  H      -4.310082     -5.326107      1.801642
  H      -4.342840     -7.092471      2.009161
  H      -1.276615     -3.672843      1.956224
  H      -2.683552     -4.311513      1.106673
  H      -1.093545     -5.609326      3.331781
  H      -1.755322     -6.313721      1.833087
  C      -3.705358     -2.378705      2.479558
  C      -3.540519     -1.991059      1.113209
  C      -4.255866     -0.948281      0.553677
  Cl     -3.978023     -0.626099     -1.117209
  C      -5.148424     -0.131073      1.314728
  C      -6.034356      0.906377      0.748109
  O      -6.409462      0.955016     -0.416812
  C      -6.502389      2.074675      1.640515
  O      -5.889213      2.498359      2.597237
  C      -5.190821     -0.392630      2.674755
  C      -4.507082     -1.471234      3.270824
  C      -4.569526     -1.561448      4.669771
  O      -4.110390     -2.501641      5.380101
  C      -6.518172     -3.930749      4.365651
  C      -6.966552     -3.524135      5.635839
  C      -7.988239     -2.595445      5.795118
  Cl     -8.399726     -2.141351      7.412167
  C      -8.624436     -2.013991      4.673598
  C      -9.669803     -0.970008      4.750088
  O     -10.475036     -0.822159      5.658869
  C      -9.697162      0.117912      3.654981
  O      -8.716340      0.477548      3.036720
  C      -8.208725     -2.452908      3.413555
  C      -7.189742     -3.388826      3.226297
  C      -6.750796     -3.592173      1.829079
  O      -7.376010     -3.216715      0.849197
  C      -2.250925     -6.182510      7.356654
  C      -1.160445     -6.995782      7.785480
  C      -0.738092     -7.029288      9.102051
  Cl      0.660852     -7.979336      9.442242
  C      -1.378840     -6.275590     10.133559
  C      -1.029709     -6.365253     11.566114
  O      -0.497690     -7.329548     12.102798
  C      -1.294220     -5.155926     12.488660
  O      -1.488638     -4.018578     12.116669
  C      -2.430055     -5.464277      9.727476
  C      -2.855463     -5.381507      8.389113
  C      -3.960419     -4.568020      8.093374
  O      -4.344620     -4.279176      6.928178
  H      -2.858249     -2.521354      0.456229
  H      -7.410687      2.570517      1.226212
  H      -5.810168      0.229656      3.319783
  H      -5.034128     -0.730444      5.224581
  H      -6.484444     -3.939215      6.515747
  H     -10.681446      0.638120      3.592805
  H      -8.658480     -2.031507      2.513739
  H      -5.756253     -4.068605      1.696172
  H      -0.590746     -7.586110      7.074233
  H      -1.195780     -5.439326     13.563836
  H      -2.964851     -4.865662     10.464318
  H      -4.561825     -4.154561      8.920280
  N      -1.801433     -3.738666      5.265964
  N      -1.017558     -2.784065      4.948050
  H      -1.253528     -2.154521      4.170306
  H      -0.188875     -2.585301      5.511574
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419224835328
  N      -3.132299     -3.485119      3.001809
  C      -2.227761     -4.217096      2.105636
  C      -1.954378     -5.603561      2.653477
  N      -3.149118     -6.042436      3.420176
  C      -4.359821     -6.130221      2.540530
  C      -5.593112     -5.971549      3.398098
  N      -5.434820     -4.819657      4.302662
  Mo     -3.485264     -4.460677      4.985735
  N      -2.708719     -6.201922      6.079395
  C      -2.087824     -7.232250      5.245709
  C      -2.926840     -7.385344      4.020250
  H      -2.056042     -8.196710      5.774927
  H      -1.045630     -6.962449      4.994442
  H      -3.906249     -7.796077      4.296039
  H      -2.467507     -8.047814      3.270352
  H      -6.480151     -5.881964      2.755051
  H      -5.757033     -6.872885      4.015199
  H      -4.311102     -5.327206      1.801017
  H      -4.344107     -7.093724      2.007404
  H      -1.278030     -3.674749      1.959810
  H      -2.684307     -4.312784      1.108599
  H      -1.096633     -5.611657      3.334951
  H      -1.756578     -6.315503      1.835137
  C      -3.705617     -2.379427      2.481844
  C      -3.537632     -1.990084      1.116321
  C      -4.250238     -0.945374      0.556888
  Cl     -3.967763     -0.620559     -1.112681
  C      -5.143081     -0.127878      1.317290
  C      -6.026297      0.911735      0.750509
  O      -6.397529      0.964161     -0.415512
  C      -6.494624      2.079085      1.643840
  O      -5.880160      2.503086      2.599649
  C      -5.188968     -0.391710      2.676761
  C      -4.508002     -1.472112      3.272703
  C      -4.574243     -1.564465      4.671315
  O      -4.117586     -2.506030      5.381393
  C      -6.521529     -3.933966      4.364312
  C      -6.974592     -3.531628      5.634146
  C      -7.996622     -2.603120      5.792658
  Cl     -8.414165     -2.154464      7.409639
  C      -8.628144     -2.017505      4.670607
  C      -9.673434     -0.973347      4.746418
  O     -10.482823     -0.828686      5.652005
  C      -9.697417      0.117062      3.653657
  O      -8.714809      0.478299      3.039143
  C      -8.207835     -2.452413      3.410709
  C      -7.188576     -3.388152      3.224257
  C      -6.744677     -3.587445      1.827966
  O      -7.366339     -3.208672      0.847095
  C      -2.251962     -6.183415      7.356123
  C      -1.160886     -6.996245      7.784286
  C      -0.735456     -7.026938      9.099937
  Cl      0.663926     -7.976736      9.439015
  C      -1.373616     -6.270867     10.131279
  C      -1.021018     -6.357423     11.563174
  O      -0.486023     -7.319843     12.100267
  C      -1.281098     -5.145163     12.483126
  O      -1.474974     -4.008589     12.108472
  C      -2.426013     -5.460691      9.725980
  C      -2.854598     -5.380780      8.388457
  C      -3.962007     -4.570092      8.094040
  O      -4.350072     -4.284496      6.929331
  H      -2.854675     -2.520295      0.460008
  H      -7.403673      2.574697      1.230960
  H      -5.808844      0.230367      3.321472
  H      -5.040200     -0.734273      5.226166
  H      -6.496096     -3.950017      6.514435
  H     -10.682230      0.635836      3.587962
  H      -8.653981     -2.027943      2.510570
  H      -5.750530     -4.065237      1.696898
  H      -0.593074     -7.588407      7.073090
  H      -1.178123     -5.425302     13.558724
  H      -2.959411     -4.860933     10.462894
  H      -4.562270     -4.156704      8.921820
  N      -1.806947     -3.739653      5.269530
  N      -1.024117     -2.783485      4.953766
  H      -1.261620     -2.151369      4.178561
  H      -0.195425     -2.585335      5.517519
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419228995576
  N      -3.134913     -3.488098      3.004483
  C      -2.228155     -4.219449      2.109966
  C      -1.956486     -5.606572      2.657157
  N      -3.153443     -6.045703      3.420184
  C      -4.361613     -6.132312      2.537049
  C      -5.597389     -5.974676      3.391230
  N      -5.440049     -4.825583      4.299512
  Mo     -3.492651     -4.465262      4.986291
  N      -2.714012     -6.205754      6.079026
  C      -2.095633     -7.238231      5.246100
  C      -2.934007     -7.389244      4.019978
  H      -2.066953     -8.202574      5.775758
  H      -1.052498     -6.971617      4.995397
  H      -3.914427     -7.798271      4.294734
  H      -2.475277     -8.052266      3.270183
  H      -6.482224     -5.881841      2.745606
  H      -5.764793     -6.877535      4.005169
  H      -4.310894     -5.328330      1.798644
  H      -4.344284     -7.095099      2.002704
  H      -1.277907     -3.677179      1.967374
  H      -2.682196     -4.313841      1.111647
  H      -1.100641     -5.615320      3.341008
  H      -1.756546     -6.317788      1.838699
  C      -3.704239     -2.380178      2.484935
  C      -3.529795     -1.987900      1.120985
  C      -4.237806     -0.940404      0.560966
  Cl     -3.946686     -0.611708     -1.106320
  C      -5.132555     -0.123081      1.319381
  C      -6.011541      0.919407      0.751577
  O      -6.374711      0.978347     -0.416718
  C      -6.485195      2.082867      1.646909
  O      -5.872187      2.507370      2.603513
  C      -5.185333     -0.390600      2.677881
  C      -4.508882     -1.473507      3.274345
  C      -4.582904     -1.569537      4.672309
  O      -4.130697     -2.513272      5.382373
  C      -6.527298     -3.940321      4.362076
  C      -6.985775     -3.545114      5.632070
  C      -8.007745     -2.616515      5.791190
  Cl     -8.432136     -2.176657      7.408775
  C      -8.633361     -2.023736      4.669559
  C      -9.677588     -0.978506      4.746277
  O     -10.490567     -0.837251      5.649158
  C      -9.696171      0.116929      3.658361
  O      -8.710963      0.480024      3.049101
  C      -8.208071     -2.452295      3.409146
  C      -7.188985     -3.388072      3.222142
  C      -6.739992     -3.581290      1.826524
  O      -7.357431     -3.196502      0.845326
  C      -2.254370     -6.184449      7.354671
  C      -1.162670     -6.996783      7.782186
  C      -0.732478     -7.022635      9.096385
  Cl      0.667348     -7.972239      9.434140
  C      -1.366436     -6.262228     10.127101
  C      -1.008565     -6.343287     11.558002
  O      -0.469975     -7.302909     12.096507
  C      -1.263424     -5.126655     12.473629
  O      -1.456974     -3.991460     12.094614
  C      -2.420542     -5.453832      9.722680
  C      -2.854075     -5.378854      8.386462
  C      -3.965684     -4.573086      8.093954
  O      -4.360223     -4.293333      6.930009
  H      -2.844915     -2.517832      0.466463
  H      -7.395438      2.576710      1.234589
  H      -5.807202      0.230801      3.321338
  H      -5.052165     -0.740969      5.226759
  H      -6.511540     -3.968853      6.512121
  H     -10.680670      0.635983      3.590170
  H      -8.649803     -2.022629      2.509329
  H      -5.746809     -4.061351      1.696575
  H      -0.598034     -7.592339      7.071325
  H      -1.155024     -5.401797     13.549975
  H      -2.951699     -4.851948     10.459475
  H      -4.564225     -4.159760      8.923029
  N      -1.816494     -3.740567      5.275788
  N      -1.035526     -2.781497      4.964245
  H      -1.269195     -2.152117      4.185626
  H      -0.208623     -2.582334      5.530311
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419230768724
  N      -3.135843     -3.490423      3.006884
  C      -2.226144     -4.221138      2.114755
  C      -1.957486     -5.609278      2.661037
  N      -3.157243     -6.048007      3.419867
  C      -4.362720     -6.132462      2.532953
  C      -5.601016     -5.976440      3.383794
  N      -5.444486     -4.830568      4.296223
  Mo     -3.499248     -4.468893      4.986576
  N      -2.719172     -6.209143      6.078350
  C      -2.104152     -7.244246      5.246230
  C      -2.941873     -7.392367      4.019331
  H      -2.079513     -8.208507      5.776326
  H      -1.059816     -6.981819      4.996221
  H      -3.923690     -7.798832      4.292860
  H      -2.484188     -8.056286      3.269673
  H      -6.483603     -5.880061      2.735603
  H      -5.771923     -6.881092      3.994094
  H      -4.310014     -5.326725      1.796580
  H      -4.343807     -7.094042      1.996476
  H      -1.275046     -3.679242      1.976625
  H      -2.676581     -4.313641      1.114605
  H      -1.103834     -5.619503      3.347568
  H      -1.755617     -6.319758      1.842399
  C      -3.701155     -2.380589      2.487263
  C      -3.519300     -1.985379      1.125045
  C      -4.223546     -0.936136      0.563661
  Cl     -3.922815     -0.603370     -1.101146
  C      -5.122198     -0.120254      1.319107
  C      -5.998343      0.923366      0.749109
  O      -6.354177      0.985973     -0.421284
  C      -6.478510      2.083451      1.645168
  O      -5.868657      2.508274      2.603686
  C      -5.182291     -0.390754      2.676684
  C      -4.509322     -1.475076      3.274503
  C      -4.591410     -1.574133      4.671815
  O      -4.142978     -2.519246      5.382418
  C      -6.532676     -3.946187      4.360622
  C      -6.995123     -3.557910      5.631158
  C      -8.016882     -2.629214      5.791840
  Cl     -8.446215     -2.197661      7.410294
  C      -8.637990     -2.029743      4.671301
  C      -9.680683     -0.983076      4.749874
  O     -10.495912     -0.844320      5.651094
  C      -9.695075      0.116629      3.666210
  O      -8.707689      0.481179      3.061328
  C      -8.209337     -2.452296      3.409974
  C      -7.190479     -3.387948      3.221433
  C      -6.737778     -3.575320      1.826126
  O      -7.352123     -3.185179      0.845132
  C      -2.256641     -6.185441      7.352795
  C      -1.165216     -6.998463      7.779633
  C      -0.730346     -7.020001      9.092362
  Cl      0.669019     -7.970787      9.428725
  C      -1.359371     -6.254593     10.122400
  C      -0.996393     -6.330366     11.552283
  O      -0.457109     -7.288407     12.092909
  C      -1.248194     -5.110300     12.464165
  O      -1.441411     -3.976293     12.081413
  C      -2.414363     -5.446899      9.718866
  C      -2.852752     -5.376336      8.383993
  C      -3.967877     -4.574515      8.093546
  O      -4.368853     -4.300276      6.930476
  H      -2.831089     -2.514253      0.473153
  H      -7.389177      2.575628      1.231804
  H      -5.807482      0.229481      3.318090
  H      -5.064825     -0.747286      5.225285
  H      -6.523829     -3.986489      6.510452
  H     -10.678876      0.636843      3.596914
  H      -8.647778     -2.017591      2.510967
  H      -5.744965     -4.056305      1.696595
  H      -0.604437     -7.598063      7.069113
  H      -1.137643     -5.381574     13.541266
  H      -2.942706     -4.842403     10.455552
  H      -4.564212     -4.160758      8.924015
  N      -1.825312     -3.740758      5.282357
  N      -1.045956     -2.779080      4.975017
  H      -1.283362     -2.143360      4.202735
  H      -0.220202     -2.580260      5.542869
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419230049093
  N      -3.135050     -3.489698      3.006533
  C      -2.225413     -4.220418      2.114363
  C      -1.956741     -5.608584      2.660583
  N      -3.156269     -6.047235      3.419806
  C      -4.362072     -6.131727      2.533342
  C      -5.600052     -5.975493      3.384582
  N      -5.443489     -4.829243      4.296539
  Mo     -3.497830     -4.467824      4.986430
  N      -2.718172     -6.208270      6.078286
  C      -2.102872     -7.243191      5.246138
  C      -2.940596     -7.391521      4.019266
  H      -2.077996     -8.207472      5.776169
  H      -1.058611     -6.980434      4.996160
  H      -3.922295     -7.798234      4.292854
  H      -2.482792     -8.055355      3.269606
  H      -6.482911     -5.879633      2.736679
  H      -5.770555     -6.879937      3.995308
  H      -4.309571     -5.326161      1.796772
  H      -4.343482     -7.093406      1.997023
  H      -1.274293     -3.678568      1.976218
  H      -2.675914     -4.312948      1.114259
  H      -1.102828     -5.618993      3.346788
  H      -1.755251     -6.319032      1.841819
  C      -3.701125     -2.380349      2.486711
  C      -3.520236     -1.985664      1.124216
  C      -4.225307     -0.937025      0.562740
  Cl     -3.926046     -0.605163     -1.102499
  C      -5.123824     -0.121158      1.318367
  C      -6.000581      0.921968      0.748464
  O      -6.357153      0.984006     -0.421734
  C      -6.480864      2.082158      1.644387
  O      -5.871651      2.506812      2.603369
  C      -5.182919     -0.391005      2.676126
  C      -4.509166     -1.474798      3.274018
  C      -4.590084     -1.573153      4.671451
  O      -4.140691     -2.517706      5.382213
  C      -6.531680     -3.945006      4.361092
  C      -6.992754     -3.555261      5.631706
  C      -8.014526     -2.626622      5.792476
  Cl     -8.442025     -2.193260      7.410956
  C      -8.637177     -2.028645      4.671995
  C      -9.679939     -0.982117      4.750549
  O     -10.493597     -0.841873      5.652983
  C      -9.695782      0.116415      3.665735
  O      -8.708944      0.480975      3.059964
  C      -8.209893     -2.452651      3.410665
  C      -7.191004     -3.388238      3.222038
  C      -6.739850     -3.576959      1.826411
  O      -7.355923     -3.189021      0.845634
  C      -2.256342     -6.185261      7.352997
  C      -1.165295     -6.998693      7.780064
  C      -0.731331     -7.021173      9.093071
  Cl      0.667644     -7.972406      9.429762
  C      -1.360919     -6.256307     10.123186
  C      -0.999001     -6.333100     11.553283
  O      -0.460281     -7.291598     12.093664
  C      -1.251508     -5.113751     12.465937
  O      -1.444170     -3.979391     12.083950
  C      -2.415377     -5.448047      9.719404
  C      -2.852822     -5.376542      8.384263
  C      -3.967105     -4.573709      8.093490
  O      -4.367098     -4.298485      6.930309
  H      -2.832224     -2.514573      0.472139
  H      -7.391191      2.574426      1.230358
  H      -5.807885      0.229368      3.317631
  H      -5.063213     -0.746099      5.224864
  H      -6.520412     -3.982648      6.511025
  H     -10.679791      0.636300      3.596935
  H      -8.649596     -2.019161      2.511683
  H      -5.746364     -4.056438      1.696366
  H      -0.604077     -7.597855      7.069511
  H      -1.142246     -5.385993     13.542926
  H      -2.943988     -4.843760     10.456069
  H      -4.563576     -4.159781      8.923774
  N      -1.823556     -3.740319      5.281366
  N      -1.043918     -2.779013      4.973535
  H      -1.279335     -2.145702      4.198668
  H      -0.218259     -2.579873      5.541413
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670598-A3sP/orca E -7753.419231466136
  N      -3.134123     -3.489282      3.006795
  C      -2.223782     -4.219835      2.115195
  C      -1.955966     -5.608353      2.661027
  N      -3.155912     -6.046705      3.419713
  C      -4.361488     -6.130484      2.532903
  C      -5.599635     -5.974350      3.383886
  N      -5.443204     -4.828435      4.296289
  Mo     -3.497410     -4.467254      4.986427
  N      -2.718098     -6.208010      6.078088
  C      -2.103423     -7.243418      5.246047
  C      -2.941000     -7.391160      4.019005
  H      -2.079382     -8.207716      5.776073
  H      -1.058929     -6.981413      4.996277
  H      -3.922930     -7.797483      4.292336
  H      -2.483362     -8.055104      3.269335
  H      -6.482307     -5.878270      2.735752
  H      -5.770485     -6.878975      3.994248
  H      -4.308666     -5.324642      1.796652
  H      -4.343050     -7.091944      1.996173
  H      -1.272382     -3.678182      1.978275
  H      -2.673388     -4.311858      1.114662
  H      -1.102226     -5.619534      3.347428
  H      -1.754617     -6.318536      1.841991
  C      -3.700448     -2.380236      2.486631
  C      -3.519258     -1.985596      1.124156
  C      -4.224761     -0.937487      0.562242
  Cl     -3.925294     -0.605831     -1.102986
  C      -5.123991     -0.121999      1.317456
  C      -6.001010      0.920659      0.747200
  O      -6.357496      0.982373     -0.423050
  C      -6.482237      2.080722      1.642861
  O      -5.873917      2.505689      2.602251
  C      -5.183360     -0.391649      2.675251
  C      -4.509211     -1.474972      3.273534
  C      -4.590250     -1.572985      4.670987
  O      -4.140263     -2.516992      5.382117
  C      -6.531534     -3.944511      4.361377
  C      -6.991906     -3.554484      5.632162
  C      -8.013719     -2.625952      5.793290
  Cl     -8.440233     -2.192247      7.411953
  C      -8.637245     -2.028411      4.673064
  C      -9.679787     -0.981781      4.751863
  O     -10.491994     -0.840085      5.655410
  C      -9.696879      0.115817      3.666149
  O      -8.710363      0.480754      3.060060
  C      -8.210761     -2.452870      3.411569
  C      -7.191792     -3.388253      3.222600
  C      -6.741394     -3.577152      1.826733
  O      -7.358941     -3.191142      0.846140
  C      -2.256469     -6.185437      7.352867
  C      -1.165989     -6.999608      7.780037
  C      -0.732062     -7.022336      9.093042
  Cl      0.666248     -7.974518      9.429775
  C      -1.361157     -6.256990     10.123126
  C      -0.999353     -6.333878     11.553236
  O      -0.460959     -7.292505     12.093722
  C      -1.251850     -5.114590     12.465979
  O      -1.443632     -3.980053     12.084069
  C      -2.415080     -5.448083      9.719270
  C      -2.852470     -5.376342      8.384112
  C      -3.966390     -4.572973      8.093447
  O      -4.366563     -4.297673      6.930340
  H      -2.830675     -2.514189      0.472420
  H      -7.392516      2.572494      1.228107
  H      -5.808837      0.228538      3.316443
  H      -5.063931     -0.746031      5.224081
  H      -6.519024     -3.981464      6.511398
  H     -10.681179      0.635156      3.597461
  H      -8.651243     -2.019775      2.512774
  H      -5.746893     -4.054499      1.696355
  H      -0.605129     -7.599140      7.069514
  H      -1.143568     -5.387122     13.542993
  H      -2.943318     -4.843416     10.455896
  H      -4.562452     -4.158660      8.923834
  N      -1.823164     -3.739929      5.281742
  N      -1.043494     -2.778521      4.974337
  H      -1.278049     -2.145795      4.198730
  H      -0.218022     -2.579394      5.542494
