92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.525826005241
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  H      -2.951245      2.045894      2.001055
  H      -1.729679      2.795771      2.844784
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.547208252759
  N      -2.746493      1.023466      5.704966
  Mo     -3.902316      2.540797      4.693479
  N      -5.290976      2.758382      6.370569
  C      -4.978059      3.656537      7.474650
  C      -4.017917      2.977647      8.480304
  N      -2.724248      2.704468      7.892258
  C      -2.133665      1.396912      8.041361
  C      -1.686606      0.841015      6.665937
  C      -1.796971      3.811616      7.829202
  C      -1.383897      4.126527      6.367170
  N      -2.523684      4.002587      5.489748
  H      -0.784972      1.363482      6.319046
  H      -1.450593     -0.229785      6.766041
  H      -1.257411      1.416386      8.713253
  H      -2.877718      0.711002      8.464024
  H      -0.979868      5.148856      6.316800
  H      -0.605114      3.430333      6.028224
  H      -2.275805      4.704510      8.251857
  H      -0.885226      3.602595      8.413096
  H      -5.895621      3.944985      8.011700
  H      -4.512172      4.569081      7.083459
  H      -4.478442      2.034583      8.799543
  H      -3.933527      3.632394      9.366077
  C      -4.165920     -4.163985      7.818506
  C      -5.584688     -3.728585      7.415722
  C      -5.652910     -3.394736      5.948131
  C      -5.873154     -4.391565      4.991803
  C      -5.906006     -4.085960      3.632134
  C      -5.693899     -2.781014      3.202986
  C      -5.443859     -1.775743      4.142486
  C      -5.216629     -0.383114      3.668932
  O      -5.759364      0.053419      2.646490
  N      -4.370334      0.419608      4.394261
  C      -3.400960      0.009254      5.208746
  C      -5.446980     -2.088929      5.508751
  C      -0.715225      8.296662      0.276635
  C      -0.811487      8.356468      1.810263
  C      -2.240972      8.226626      2.269357
  C      -3.074260      9.348055      2.344735
  C      -4.414417      9.223134      2.704765
  C      -4.947210      7.973232      3.001972
  C      -4.122905      6.844788      2.957574
  C      -4.716715      5.500449      3.237431
  O      -5.701807      5.108143      2.604868
  N      -4.139399      4.707110      4.196299
  C      -3.066930      5.045893      4.934262
  C      -2.778377      6.976844      2.585192
  C     -10.701239     -3.527743      6.668361
  C      -9.265727     -3.515588      6.117716
  C      -9.093673     -2.440776      5.075640
  C      -9.502477     -2.660956      3.753650
  C      -9.414937     -1.653137      2.796190
  C      -8.920926     -0.402867      3.146204
  C      -8.478916     -0.174974      4.454119
  C      -7.935554      1.163387      4.811566
  O      -8.399849      2.199912      4.281242
  N      -6.895509      1.192285      5.657183
  C      -6.488292      2.208493      6.394723
  C      -8.572880     -1.191282      5.409185
  H      -3.857685     -5.044757      7.243433
  H      -3.445556     -3.358225      7.625016
  H      -4.130350     -4.413942      8.885494
  H      -6.289570     -4.539492      7.640709
  H      -5.875591     -2.848074      8.004585
  H      -6.037586     -5.418157      5.319176
  H      -6.100527     -4.868437      2.900727
  H      -5.720486     -2.517500      2.147905
  H      -3.119825     -1.041134      5.365980
  H      -5.334881     -1.284809      6.235676
  H       0.328212      8.393460     -0.045814
  H      -1.107690      7.342793     -0.096335
  H      -1.297840      9.106457     -0.177499
  H      -0.210236      7.544327      2.241025
  H      -0.400265      9.312630      2.160141
  H      -2.667350     10.331143      2.108712
  H      -5.052507     10.104063      2.750140
  H      -5.995234      7.856631      3.272638
  H      -2.696848      6.073997      5.049201
  H      -2.152829      6.085404      2.509316
  H     -11.421227     -3.711054      5.862370
  H     -10.943037     -2.561557      7.127325
  H     -10.815380     -4.312847      7.425320
  H      -9.041411     -4.494213      5.671901
  H      -8.561192     -3.342535      6.942123
  H      -9.896578     -3.637904      3.472911
  H      -9.735707     -1.839632      1.772523
  H      -8.845126      0.400766      2.416431
  H      -7.205193      2.577196      7.155490
  H      -8.234077     -0.991223      6.426284
  N      -2.724935      2.415182      2.992585
  H      -3.013493      1.999568      2.102905
  H      -1.764651      2.756373      2.906244
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.559516166262
  N      -2.713236      1.030915      5.740886
  Mo     -3.861868      2.537828      4.717381
  N      -5.260689      2.773524      6.345929
  C      -4.964816      3.672801      7.464382
  C      -4.029567      2.992500      8.493559
  N      -2.720474      2.710168      7.939003
  C      -2.133659      1.399521      8.090325
  C      -1.664011      0.856656      6.717228
  C      -1.783136      3.809875      7.870513
  C      -1.348585      4.097321      6.409277
  N      -2.483061      3.983467      5.520361
  H      -0.755114      1.379549      6.387302
  H      -1.428798     -0.217956      6.807649
  H      -1.265740      1.412072      8.777804
  H      -2.885886      0.710698      8.499957
  H      -0.936002      5.117630      6.345244
  H      -0.568395      3.394011      6.085523
  H      -2.259878      4.715001      8.275818
  H      -0.879208      3.603714      8.472610
  H      -5.895742      3.966202      7.976218
  H      -4.488677      4.586380      7.085983
  H      -4.496031      2.048665      8.809498
  H      -3.966267      3.652525      9.380265
  C      -4.145058     -4.184932      7.794782
  C      -5.567604     -3.748521      7.399553
  C      -5.652266     -3.400703      5.933319
  C      -5.892212     -4.384513      4.961381
  C      -5.939511     -4.057354      3.601333
  C      -5.717581     -2.745184      3.183978
  C      -5.444904     -1.754054      4.137107
  C      -5.205180     -0.358816      3.666238
  O      -5.729041      0.098334      2.656766
  N      -4.333532      0.432783      4.417555
  C      -3.367043      0.009431      5.234107
  C      -5.440280     -2.087635      5.504384
  C      -0.726225      8.274926      0.251500
  C      -0.836074      8.348192      1.785814
  C      -2.264676      8.203763      2.251712
  C      -3.117764      9.317034      2.318005
  C      -4.461144      9.177035      2.683511
  C      -4.979547      7.919758      2.994311
  C      -4.136103      6.799471      2.957888
  C      -4.718538      5.450400      3.248379
  O      -5.697759      5.030581      2.644058
  N      -4.107626      4.675638      4.229772
  C      -3.030687      5.033475      4.959642
  C      -2.788393      6.947037      2.584536
  C     -10.659308     -3.522494      6.690675
  C      -9.237490     -3.490760      6.100958
  C      -9.090973     -2.415974      5.051605
  C      -9.524542     -2.637545      3.731834
  C      -9.462088     -1.624394      2.768530
  C      -8.969397     -0.366028      3.108946
  C      -8.500375     -0.138259      4.413452
  C      -7.952856      1.200924      4.764957
  O      -8.435659      2.233386      4.257592
  N      -6.881113      1.234371      5.599132
  C      -6.483382      2.231070      6.353568
  C      -8.568584     -1.159178      5.373340
  H      -3.832494     -5.065191      7.212200
  H      -3.421916     -3.374036      7.601479
  H      -4.097623     -4.443276      8.864052
  H      -6.276657     -4.560669      7.626970
  H      -5.858212     -2.870574      7.999495
  H      -6.063371     -5.418656      5.277177
  H      -6.151848     -4.831929      2.860073
  H      -5.756855     -2.467805      2.128806
  H      -3.093328     -1.042191      5.396735
  H      -5.314257     -1.296363      6.247931
  H       0.321022      8.384133     -0.070209
  H      -1.103450      7.309512     -0.120325
  H      -1.318616      9.074287     -0.219375
  H      -0.221675      7.549187      2.231883
  H      -0.436391      9.315025      2.131721
  H      -2.723014     10.307640      2.071027
  H      -5.111930     10.054369      2.721683
  H      -6.029810      7.793453      3.266793
  H      -2.665547      6.064871      5.070005
  H      -2.145192      6.062558      2.517168
  H     -11.403635     -3.716278      5.903017
  H     -10.906054     -2.556810      7.158715
  H     -10.748645     -4.311330      7.453990
  H      -9.007820     -4.470992      5.651772
  H      -8.511142     -3.312110      6.909669
  H      -9.919681     -3.621479      3.458260
  H      -9.802433     -1.816457      1.747909
  H      -8.912187      0.439366      2.375251
  H      -7.196050      2.613590      7.109653
  H      -8.209654     -0.959300      6.387680
  N      -2.757884      2.404204      3.067853
  H      -3.072450      1.979474      2.192430
  H      -1.800182      2.745128      2.967064
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.565488174602
  N      -2.679528      1.022899      5.784781
  Mo     -3.820721      2.517891      4.747270
  N      -5.232951      2.780021      6.331879
  C      -4.950529      3.677042      7.459171
  C      -4.037262      2.998855      8.507076
  N      -2.716320      2.711466      7.984957
  C      -2.135899      1.397729      8.140491
  C      -1.643071      0.857427      6.775487
  C      -1.775335      3.808599      7.903267
  C      -1.318193      4.068460      6.443042
  N      -2.444182      3.954973      5.544233
  H      -0.728909      1.378406      6.460579
  H      -1.406818     -0.217383      6.863848
  H      -1.279724      1.404784      8.842934
  H      -2.896574      0.710727      8.537203
  H      -0.898671      5.085328      6.363549
  H      -0.536946      3.359378      6.138586
  H      -2.253972      4.722458      8.285940
  H      -0.880439      3.613828      8.522772
  H      -5.890573      3.977877      7.949729
  H      -4.464767      4.589653      7.090645
  H      -4.507225      2.056386      8.821468
  H      -3.992459      3.663980      9.391404
  C      -4.105935     -4.210946      7.795859
  C      -5.524912     -3.752349      7.419499
  C      -5.628879     -3.397947      5.957005
  C      -5.909199     -4.370159      4.983890
  C      -5.982900     -4.032476      3.627971
  C      -5.746243     -2.722088      3.213500
  C      -5.430711     -1.743673      4.166873
  C      -5.179404     -0.352793      3.691745
  O      -5.692526      0.121919      2.690937
  N      -4.292491      0.427845      4.457047
  C      -3.330575     -0.002552      5.272414
  C      -5.400592     -2.086628      5.530659
  C      -0.777819      8.226374      0.226344
  C      -0.886998      8.314875      1.758263
  C      -2.309299      8.154219      2.235395
  C      -3.180008      9.254337      2.294432
  C      -4.519186      9.098036      2.668944
  C      -5.017340      7.836556      2.994824
  C      -4.155918      6.729363      2.965248
  C      -4.719858      5.376378      3.269319
  O      -5.699083      4.927111      2.695893
  N      -4.076586      4.626366      4.262563
  C      -2.996542      5.003394      4.976867
  C      -2.812331      6.893874      2.586672
  C     -10.567406     -3.527056      6.639474
  C      -9.171781     -3.449729      5.998160
  C      -9.077358     -2.347281      4.972335
  C      -9.546203     -2.542125      3.661461
  C      -9.527550     -1.504024      2.722674
  C      -9.046550     -0.245247      3.079246
  C      -8.541320     -0.043442      4.373390
  C      -7.998374      1.292460      4.743173
  O      -8.492490      2.333095      4.279087
  N      -6.885686      1.307079      5.538793
  C      -6.478479      2.265676      6.321754
  C      -8.563638     -1.089688      5.307743
  H      -3.811370     -5.094624      7.209126
  H      -3.372119     -3.412092      7.594312
  H      -4.045299     -4.472207      8.863454
  H      -6.246362     -4.550499      7.657219
  H      -5.795789     -2.872709      8.026235
  H      -6.095378     -5.402217      5.296499
  H      -6.230641     -4.797689      2.888614
  H      -5.814252     -2.436713      2.162417
  H      -3.063802     -1.054388      5.443591
  H      -5.246298     -1.305799      6.279507
  H       0.266127      8.348860     -0.100143
  H      -1.139883      7.251984     -0.136857
  H      -1.382842      9.010300     -0.254257
  H      -0.257374      7.533341      2.214164
  H      -0.499674      9.290200      2.094381
  H      -2.802034     10.247918      2.035314
  H      -5.181407      9.966431      2.701663
  H      -6.064391      7.698461      3.271984
  H      -2.637792      6.037360      5.079251
  H      -2.153677      6.020845      2.526346
  H     -11.339000     -3.715903      5.877271
  H     -10.817679     -2.580373      7.143001
  H     -10.614487     -4.336822      7.384175
  H      -8.936582     -4.413773      5.517591
  H      -8.417397     -3.281295      6.783530
  H      -9.932470     -3.525447      3.374786
  H      -9.893956     -1.678893      1.708345
  H      -9.023534      0.577889      2.364036
  H      -7.183282      2.671249      7.072957
  H      -8.174416     -0.912044      6.314687
  N      -2.781451      2.369936      3.116885
  H      -3.123483      1.930990      2.257742
  H      -1.827099      2.713870      2.987896
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.569626290914
  N      -2.644211      1.019757      5.807600
  Mo     -3.770209      2.509082      4.756289
  N      -5.211985      2.784634      6.291397
  C      -4.955500      3.678619      7.428093
  C      -4.067527      3.002138      8.496775
  N      -2.731543      2.712143      8.016569
  C      -2.160400      1.394358      8.174489
  C      -1.631511      0.857323      6.822016
  C      -1.788569      3.807365      7.935079
  C      -1.296007      4.049295      6.482849
  N      -2.404379      3.937161      5.564204
  H      -0.709307      1.377215      6.532532
  H      -1.394917     -0.217297      6.910824
  H      -1.323960      1.392625      8.900106
  H      -2.934038      0.709252      8.547387
  H      -0.869026      5.062839      6.400135
  H      -0.511051      3.336239      6.201594
  H      -2.274517      4.726167      8.294561
  H      -0.908589      3.622802      8.578296
  H      -5.906927      3.981417      7.894755
  H      -4.462374      4.593583      7.074240
  H      -4.542582      2.060127      8.803287
  H      -4.047368      3.668945      9.380751
  C      -4.122465     -4.233425      7.738704
  C      -5.535572     -3.780141      7.341732
  C      -5.617136     -3.403025      5.884246
  C      -5.888025     -4.357741      4.892607
  C      -5.951928     -3.997048      3.543929
  C      -5.708305     -2.681829      3.154073
  C      -5.392134     -1.721812      4.125347
  C      -5.123087     -0.330541      3.666428
  O      -5.604040      0.163687      2.659815
  N      -4.237360      0.433481      4.458165
  C      -3.285547     -0.004882      5.277256
  C      -5.379926     -2.085797      5.482278
  C      -0.802962      8.221041      0.240010
  C      -0.920730      8.320098      1.768758
  C      -2.339931      8.137429      2.244041
  C      -3.230860      9.220507      2.291594
  C      -4.566969      9.042677      2.662727
  C      -5.042830      7.775418      2.995187
  C      -4.160780      6.685144      2.977076
  C      -4.701644      5.325819      3.287050
  O      -5.676184      4.848029      2.730359
  N      -4.035431      4.595743      4.284927
  C      -2.959067      4.984823      4.994889
  C      -2.820117      6.871863      2.604616
  C     -10.581134     -3.417735      6.742528
  C      -9.188574     -3.379861      6.095617
  C      -9.080465     -2.319419      5.029141
  C      -9.550045     -2.557893      3.728173
  C      -9.525389     -1.554471      2.754730
  C      -9.043102     -0.285130      3.067214
  C      -8.532175     -0.041222      4.349346
  C      -7.987296      1.306521      4.672874
  O      -8.486132      2.337435      4.202743
  N      -6.851968      1.338337      5.446471
  C      -6.468046      2.283865      6.246893
  C      -8.553039     -1.055582      5.316442
  H      -3.808076     -5.105782      7.146585
  H      -3.390957     -3.427777      7.562731
  H      -4.078966     -4.509151      8.802602
  H      -6.257548     -4.583564      7.556527
  H      -5.825384     -2.912767      7.956595
  H      -6.081269     -5.393201      5.185801
  H      -6.198664     -4.748369      2.791321
  H      -5.774997     -2.378250      2.108836
  H      -3.024334     -1.057421      5.451218
  H      -5.233798     -1.320504      6.247615
  H       0.238921      8.360711     -0.083264
  H      -1.144590      7.238171     -0.118150
  H      -1.419618      8.988575     -0.250635
  H      -0.277318      7.556995      2.235593
  H      -0.551335      9.303601      2.099795
  H      -2.870799     10.218251      2.026734
  H      -5.243660      9.899056      2.687246
  H      -6.087954      7.620584      3.267801
  H      -2.608846      6.020926      5.100813
  H      -2.143896      6.012740      2.554318
  H     -11.357791     -3.626438      5.991657
  H     -10.820920     -2.451307      7.211053
  H     -10.636013     -4.197785      7.516720
  H      -8.963055     -4.363931      5.654051
  H      -8.429529     -3.194249      6.871091
  H      -9.943141     -3.547271      3.477062
  H      -9.893833     -1.764148      1.748462
  H      -9.021484      0.512841      2.324400
  H      -7.184212      2.703765      6.979331
  H      -8.160123     -0.846969      6.315326
  N      -2.766789      2.357933      3.119094
  H      -3.125747      1.906308      2.272397
  H      -1.819722      2.713954      2.962942
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.573238797614
  N      -2.620678      1.007620      5.850296
  Mo     -3.738291      2.491283      4.791673
  N      -5.192277      2.794221      6.293422
  C      -4.942437      3.684283      7.432872
  C      -4.068303      3.008794      8.511193
  N      -2.725463      2.713517      8.057075
  C      -2.165107      1.392438      8.216887
  C      -1.619649      0.848193      6.874875
  C      -1.780730      3.804548      7.962133
  C      -1.268771      4.024647      6.512580
  N      -2.368934      3.911203      5.586684
  H      -0.692312      1.362527      6.595195
  H      -1.384058     -0.225632      6.970140
  H      -1.339871      1.384264      8.954494
  H      -2.948527      0.713845      8.578945
  H      -0.832534      5.033249      6.421250
  H      -0.485680      3.304546      6.248905
  H      -2.268637      4.729241      8.300933
  H      -0.908939      3.630635      8.618583
  H      -5.896418      3.995363      7.888632
  H      -4.441787      4.598106      7.085245
  H      -4.547704      2.069608      8.817328
  H      -4.059130      3.678977      9.392411
  C      -4.111482     -4.254990      7.731693
  C      -5.525087     -3.794587      7.352333
  C      -5.620001     -3.400822      5.901031
  C      -5.913850     -4.342046      4.905182
  C      -5.988327     -3.969149      3.562403
  C      -5.730904     -2.655450      3.182531
  C      -5.392815     -1.708134      4.158502
  C      -5.104464     -0.321595      3.705086
  O      -5.567463      0.186694      2.694983
  N      -4.212789      0.427291      4.503686
  C      -3.263492     -0.015421      5.318036
  C      -5.372755     -2.083058      5.509824
  C      -0.862350      8.165844      0.222491
  C      -0.975742      8.289047      1.747836
  C      -2.389068      8.092363      2.231505
  C      -3.296129      9.160523      2.264121
  C      -4.626352      8.968048      2.642048
  C      -5.080520      7.699954      2.995201
  C      -4.181601      6.624832      2.992383
  C      -4.698131      5.264141      3.325543
  O      -5.673790      4.756924      2.794471
  N      -4.006838      4.558788      4.322150
  C      -2.927010      4.956437      5.016360
  C      -2.846790      6.826683      2.614401
  C     -10.484792     -3.400739      6.691192
  C      -9.111358     -3.336885      6.011233
  C      -9.040327     -2.257083      4.962908
  C      -9.542505     -2.475449      3.673114
  C      -9.557808     -1.453255      2.722334
  C      -9.083117     -0.185331      3.047693
  C      -8.538496      0.039253      4.316749
  C      -8.006355      1.388998      4.653221
  O      -8.521139      2.425997      4.223370
  N      -6.836763      1.411801      5.381430
  C      -6.460389      2.323001      6.217485
  C      -8.517131     -0.994563      5.260041
  H      -3.803599     -5.120515      7.128549
  H      -3.380051     -3.450923      7.558544
  H      -4.059529     -4.541872      8.790815
  H      -6.246208     -4.597349      7.566481
  H      -5.808843     -2.935185      7.979723
  H      -6.115212     -5.376543      5.190835
  H      -6.251654     -4.710106      2.807053
  H      -5.803573     -2.342699      2.141493
  H      -3.009648     -1.068794      5.497661
  H      -5.210187     -1.328798      6.281468
  H       0.174726      8.316626     -0.106532
  H      -1.189172      7.173067     -0.118123
  H      -1.491982      8.914004     -0.278738
  H      -0.318017      7.546759      2.226242
  H      -0.619415      9.282016      2.061718
  H      -2.953333     10.158213      1.982530
  H      -5.314948      9.813428      2.655559
  H      -6.121436      7.532954      3.272134
  H      -2.578743      5.993447      5.117139
  H      -2.156846      5.979508      2.576725
  H     -11.277563     -3.603951      5.957696
  H     -10.722978     -2.446734      7.182647
  H     -10.512511     -4.194128      7.451202
  H      -8.885191     -4.310191      5.548459
  H      -8.335313     -3.159275      6.770148
  H      -9.931128     -3.462673      3.413010
  H      -9.951943     -1.647344      1.723914
  H      -9.095621      0.628050      2.322388
  H      -7.181439      2.757520      6.936223
  H      -8.097715     -0.803266      6.250516
  N      -2.779916      2.323456      3.116080
  H      -3.167078      1.858595      2.288580
  H      -1.842097      2.684851      2.917024
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.576235889086
  N      -2.593221      0.998601      5.870562
  Mo     -3.698657      2.479985      4.803048
  N      -5.174331      2.796558      6.267301
  C      -4.942558      3.683578      7.410418
  C      -4.087953      3.007889      8.503333
  N      -2.735765      2.709426      8.081924
  C      -2.184791      1.385747      8.243644
  C      -1.612928      0.838670      6.913983
  C      -1.790367      3.797908      7.989896
  C      -1.251033      4.007855      6.548747
  N      -2.335379      3.893883      5.605652
  H      -0.678784      1.349989      6.652501
  H      -1.378780     -0.234814      7.016648
  H      -1.375876      1.370238      8.999207
  H      -2.979509      0.710625      8.586936
  H      -0.807956      5.013800      6.461343
  H      -0.465917      3.284019      6.303218
  H      -2.284973      4.725271      8.311142
  H      -0.930385      3.631701      8.663965
  H      -5.902924      3.997489      7.850733
  H      -4.435694      4.598617      7.073070
  H      -4.573884      2.069986      8.802909
  H      -4.096033      3.679366      9.383784
  C      -4.128425     -4.282486      7.681998
  C      -5.536329     -3.817260      7.289039
  C      -5.612148     -3.406654      5.841427
  C      -5.905948     -4.334698      4.833799
  C      -5.969942     -3.946690      3.494873
  C      -5.699198     -2.631436      3.131674
  C      -5.356745     -1.697858      4.119954
  C      -5.045723     -0.313219      3.682124
  O      -5.476971      0.206679      2.662346
  N      -4.168600      0.422491      4.504980
  C      -3.228768     -0.023150      5.325409
  C      -5.350080     -2.086731      5.466958
  C      -0.878740      8.171464      0.244022
  C      -1.008714      8.310573      1.766238
  C      -2.421989      8.088155      2.238748
  C      -3.352867      9.135715      2.249653
  C      -4.682059      8.917818      2.616319
  C      -5.111165      7.643944      2.979044
  C      -4.188235      6.589599      2.998840
  C      -4.675088      5.223031      3.344637
  O      -5.642340      4.687406      2.822782
  N      -3.970176      4.537996      4.341855
  C      -2.895365      4.940212      5.037394
  C      -2.854635      6.817041      2.631787
  C     -10.498823     -3.292979      6.778601
  C      -9.124464     -3.272184      6.098712
  C      -9.038561     -2.229123      5.015173
  C      -9.542875     -2.484454      3.733356
  C      -9.551775     -1.492366      2.751846
  C      -9.072280     -0.217334      3.039751
  C      -8.522021      0.042336      4.299270
  C      -7.990246      1.401952      4.595325
  O      -8.517059      2.429848      4.163063
  N      -6.796566      1.441972      5.291493
  C      -6.447150      2.341081      6.149774
  C      -8.501475     -0.963571      5.271683
  H      -3.812540     -5.141298      7.073605
  H      -3.394011     -3.477360      7.528002
  H      -4.091487     -4.581014      8.738405
  H      -6.261061     -4.621280      7.485189
  H      -5.828902     -2.965481      7.922924
  H      -6.118299     -5.370196      5.107310
  H      -6.236211     -4.676766      2.730109
  H      -5.766027     -2.305569      2.094244
  H      -2.978291     -1.077512      5.505796
  H      -5.187166     -1.343063      6.248832
  H       0.157716      8.341584     -0.077174
  H      -1.180212      7.167777     -0.087531
  H      -1.520043      8.899158     -0.272095
  H      -0.338593      7.590061      2.260467
  H      -0.676395      9.314437      2.071759
  H      -3.029770     10.137559      1.959846
  H      -5.389157      9.747822      2.613588
  H      -6.150885      7.456147      3.246903
  H      -2.551944      5.978362      5.144345
  H      -2.145378      5.985561      2.610883
  H     -11.294092     -3.508904      6.051624
  H     -10.723603     -2.319837      7.237562
  H     -10.538545     -4.060046      7.564501
  H      -8.911296     -4.263787      5.670101
  H      -8.345804     -3.082117      6.851953
  H      -9.939556     -3.476001      3.504127
  H      -9.948448     -1.714171      1.760271
  H      -9.085697      0.575111      2.291453
  H      -7.184673      2.782919      6.845957
  H      -8.078849     -0.746381      6.255330
  N      -2.764491      2.311461      3.097415
  H      -3.166044      1.834691      2.284383
  H      -1.841334      2.690307      2.867491
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.578925991826
  N      -2.574096      0.984558      5.895982
  Mo     -3.673379      2.464275      4.825012
  N      -5.154831      2.802793      6.265905
  C      -4.929194      3.685960      7.411292
  C      -4.085962      3.008415      8.511758
  N      -2.729436      2.704918      8.108335
  C      -2.187134      1.378563      8.271390
  C      -1.604913      0.824416      6.949281
  C      -1.781827      3.790043      8.009896
  C      -1.227668      3.986375      6.571934
  N      -2.303308      3.872499      5.619099
  H      -0.666007      1.330616      6.694161
  H      -1.374082     -0.249105      7.060972
  H      -1.386269      1.356952      9.035843
  H      -2.989877      0.708444      8.606627
  H      -0.775896      4.988459      6.483877
  H      -0.444955      3.255553      6.339348
  H      -2.278284      4.721658      8.316753
  H      -0.927614      3.631103      8.693586
  H      -5.891484      4.004271      7.844667
  H      -4.417109      4.600797      7.079862
  H      -4.577864      2.072567      8.808759
  H      -4.101861      3.681421      9.391339
  C      -4.146365     -4.301588      7.672817
  C      -5.554807     -3.839506      7.276466
  C      -5.625763     -3.418220      5.831377
  C      -5.924830     -4.337945      4.817353
  C      -5.983225     -3.940838      3.479859
  C      -5.699373     -2.625591      3.125485
  C      -5.350786     -1.700434      4.120477
  C      -5.017684     -0.318481      3.691144
  O      -5.422172      0.204020      2.661328
  N      -4.148570      0.409051      4.527611
  C      -3.210065     -0.037295      5.348574
  C      -5.353236     -2.097514      5.465890
  C      -0.905087      8.162246      0.249952
  C      -1.049116      8.322104      1.769282
  C      -2.461611      8.078043      2.234692
  C      -3.414107      9.106589      2.222700
  C      -4.742169      8.866728      2.582330
  C      -5.148117      7.589356      2.960506
  C      -4.203639      6.554313      3.003987
  C      -4.663120      5.184543      3.369436
  O      -5.625972      4.625197      2.862070
  N      -3.941828      4.518649      4.364157
  C      -2.864875      4.921650      5.053452
  C      -2.871340      6.803719      2.643148
  C     -10.448426     -3.244083      6.784496
  C      -9.080195     -3.225108      6.091282
  C      -9.007661     -2.186015      5.002501
  C      -9.529164     -2.446124      3.727616
  C      -9.557228     -1.455119      2.744306
  C      -9.080877     -0.176740      3.024699
  C      -8.511775      0.086871      4.276001
  C      -7.986983      1.450738      4.564385
  O      -8.536637      2.475444      4.157280
  N      -6.766061      1.497216      5.221183
  C      -6.434486      2.373105      6.109446
  C      -8.469466     -0.918671      5.248888
  H      -3.823700     -5.154602      7.059161
  H      -3.414138     -3.491836      7.528997
  H      -4.113914     -4.608142      8.727519
  H      -6.276895     -4.648624      7.463009
  H      -5.854532     -2.994203      7.916256
  H      -6.144959     -5.373966      5.084422
  H      -6.253410     -4.664193      2.709548
  H      -5.758740     -2.292489      2.089570
  H      -2.962758     -1.092389      5.529988
  H      -5.186594     -1.360652      6.253678
  H       0.130516      8.348552     -0.066504
  H      -1.183886      7.147332     -0.068127
  H      -1.557338      8.869060     -0.282005
  H      -0.367932      7.623141      2.279701
  H      -0.738818      9.337184      2.061789
  H      -3.109280     10.110920      1.920275
  H      -5.466205      9.682298      2.562171
  H      -6.186120      7.383375      3.223091
  H      -2.520659      5.959677      5.161437
  H      -2.145117      5.986395      2.639491
  H     -11.250501     -3.463998      6.065695
  H     -10.669793     -2.268698      7.241187
  H     -10.479771     -4.008013      7.574388
  H      -8.869579     -4.218754      5.665254
  H      -8.294426     -3.030874      6.836556
  H      -9.925516     -3.439896      3.505636
  H      -9.967269     -1.679885      1.758481
  H      -9.112422      0.615902      2.276684
  H      -7.184005      2.821450      6.787225
  H      -8.031927     -0.699608      6.225972
  N      -2.781220      2.289563      3.091220
  H      -3.204598      1.798809      2.298370
  H      -1.876966      2.686985      2.823493
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.581477289124
  N      -2.551025      0.964540      5.913457
  Mo     -3.647779      2.442366      4.841071
  N      -5.133225      2.799068      6.265917
  C      -4.914466      3.677751      7.414086
  C      -4.079485      2.998247      8.519513
  N      -2.719547      2.692724      8.127705
  C      -2.182146      1.364720      8.291821
  C      -1.591505      0.805484      6.975697
  C      -1.771414      3.777035      8.024730
  C      -1.205598      3.964218      6.589599
  N      -2.272631      3.849890      5.626900
  H      -0.649614      1.308894      6.725233
  H      -1.362803     -0.267668      7.096297
  H      -1.387394      1.338802      9.062884
  H      -2.990157      0.697418      8.620833
  H      -0.747661      4.963641      6.503141
  H      -0.424527      3.228186      6.367358
  H      -2.270672      4.711005      8.320689
  H      -0.921203      3.625134      8.715431
  H      -5.878998      3.996879      7.842491
  H      -4.399530      4.593592      7.088540
  H      -4.575414      2.063223      8.812916
  H      -4.101788      3.671193      9.399299
  C      -4.155141     -4.322733      7.684376
  C      -5.559446     -3.849816      7.283373
  C      -5.623791     -3.432094      5.836888
  C      -5.939442     -4.349812      4.825521
  C      -5.995468     -3.954301      3.486392
  C      -5.693623     -2.643512      3.128577
  C      -5.329174     -1.721244      4.120990
  C      -4.976571     -0.344191      3.691210
  O      -5.361370      0.173383      2.651182
  N      -4.123010      0.383651      4.541110
  C      -3.184724     -0.059346      5.364622
  C      -5.332104     -2.116517      5.467748
  C      -0.935720      8.175544      0.259671
  C      -1.095073      8.350958      1.776507
  C      -2.505624      8.080081      2.234122
  C      -3.481804      9.086430      2.202085
  C      -4.807741      8.819815      2.553612
  C      -5.187339      7.537529      2.943597
  C      -4.219451      6.524805      3.007917
  C      -4.649522      5.150134      3.388226
  O      -5.608119      4.571249      2.892025
  N      -3.914233      4.500349      4.379183
  C      -2.836242      4.902524      5.065044
  C      -2.889378      6.801002      2.654334
  C     -10.425544     -3.177335      6.782440
  C      -9.062601     -3.171973      6.076831
  C      -8.994063     -2.137464      4.982667
  C      -9.529599     -2.400278      3.713189
  C      -9.564293     -1.412285      2.725797
  C      -9.082243     -0.133756      2.997712
  C      -8.498154      0.131691      4.242932
  C      -7.971421      1.496099      4.524425
  O      -8.541166      2.519097      4.143665
  N      -6.728837      1.544319      5.148431
  C      -6.416226      2.394262      6.069167
  C      -8.446996     -0.871707      5.218871
  H      -3.838768     -5.180242      7.073176
  H      -3.415444     -3.519122      7.540534
  H      -4.128443     -4.626925      8.740319
  H      -6.289395     -4.652340      7.469170
  H      -5.853659     -3.000527      7.920888
  H      -6.174346     -5.382106      5.095867
  H      -6.278847     -4.674980      2.717887
  H      -5.751595     -2.310254      2.092366
  H      -2.936958     -1.114653      5.545435
  H      -5.152982     -1.380368      6.253887
  H       0.098150      8.381520     -0.051527
  H      -1.189095      7.150252     -0.047213
  H      -1.600115      8.860990     -0.285681
  H      -0.402075      7.673626      2.300404
  H      -0.810210      9.376709      2.058226
  H      -3.197805     10.094282      1.889970
  H      -5.550574      9.618190      2.517990
  H      -6.222545      7.309560      3.200140
  H      -2.491879      5.940325      5.176407
  H      -2.144924      6.000083      2.665038
  H     -11.235459     -3.393955      6.071025
  H     -10.634882     -2.197861      7.236739
  H     -10.455490     -3.938021      7.575989
  H      -8.863521     -4.169116      5.653000
  H      -8.268387     -2.980428      6.814441
  H      -9.931587     -3.393762      3.498631
  H      -9.984645     -1.638722      1.744457
  H      -9.121635      0.657462      2.248335
  H      -7.179815      2.843923      6.728944
  H      -7.997251     -0.651798      6.190427
  N      -2.797829      2.268749      3.085041
  H      -3.240774      1.764111      2.311766
  H      -1.915717      2.690179      2.783360
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.583934827709
  N      -2.530282      0.941024      5.921693
  Mo     -3.630596      2.418325      4.856218
  N      -5.108269      2.795154      6.279304
  C      -4.889882      3.668164      7.430325
  C      -4.055194      2.984749      8.532908
  N      -2.695679      2.676569      8.138535
  C      -2.161722      1.346824      8.300957
  C      -1.572767      0.782952      6.986259
  C      -1.746409      3.759478      8.026168
  C      -1.179250      3.938198      6.590167
  N      -2.243983      3.825952      5.624039
  H      -0.629697      1.283403      6.733644
  H      -1.346822     -0.290147      7.113556
  H      -1.366855      1.316876      9.072096
  H      -2.972151      0.682352      8.630468
  H      -0.715164      4.934728      6.503103
  H      -0.402195      3.196488      6.372022
  H      -2.245157      4.695726      8.316473
  H      -0.895202      3.612542      8.717087
  H      -5.854198      3.986544      7.860315
  H      -4.374331      4.585463      7.108201
  H      -4.553062      2.050187      8.824865
  H      -4.075645      3.655878      9.414371
  C      -4.189317     -4.325201      7.731235
  C      -5.589642     -3.857901      7.307811
  C      -5.636118     -3.451820      5.857244
  C      -5.949811     -4.374212      4.848955
  C      -5.992817     -3.986240      3.506418
  C      -5.679667     -2.679390      3.142569
  C      -5.315899     -1.753481      4.131796
  C      -4.949389     -0.380297      3.698176
  O      -5.313950      0.124569      2.644866
  N      -4.109170      0.353269      4.556144
  C      -3.164957     -0.085219      5.376434
  C      -5.331562     -2.141188      5.481553
  C      -0.977725      8.192362      0.267898
  C      -1.149027      8.380937      1.782619
  C      -2.556260      8.085396      2.236043
  C      -3.553461      9.070839      2.188187
  C      -4.876066      8.779684      2.535114
  C      -5.230939      7.493583      2.936317
  C      -4.242359      6.501733      3.016936
  C      -4.646518      5.123271      3.411040
  O      -5.604222      4.530405      2.927333
  N      -3.894315      4.484959      4.393438
  C      -2.810909      4.883395      5.070116
  C      -2.915708      6.802614      2.667343
  C     -10.403627     -3.111994      6.753971
  C      -9.042422     -3.119820      6.043201
  C      -8.969784     -2.086396      4.947711
  C      -9.511842     -2.346744      3.679846
  C      -9.545686     -1.358665      2.691582
  C      -9.058171     -0.081461      2.961673
  C      -8.467270      0.181061      4.205242
  C      -7.941074      1.545087      4.489931
  O      -8.529602      2.566076      4.135647
  N      -6.682693      1.594566      5.089923
  C      -6.391985      2.415231      6.045423
  C      -8.414261     -0.823524      5.181063
  H      -3.864040     -5.187174      7.130593
  H      -3.449188     -3.520780      7.590893
  H      -4.176431     -4.620993      8.790172
  H      -6.321692     -4.659860      7.489128
  H      -5.893154     -3.003929      7.934967
  H      -6.194160     -5.403389      5.124123
  H      -6.275416     -4.709669      2.739795
  H      -5.727045     -2.351262      2.103951
  H      -2.914643     -1.140630      5.553651
  H      -5.154282     -1.401092      6.264597
  H       0.053627      8.416324     -0.040343
  H      -1.208332      7.158321     -0.028404
  H      -1.653611      8.858238     -0.288047
  H      -0.444979      7.723119      2.316874
  H      -0.887392      9.415770      2.054032
  H      -3.289005     10.081515      1.867017
  H      -5.635711      9.561843      2.487213
  H      -6.262559      7.245395      3.189648
  H      -2.463867      5.920158      5.183968
  H      -2.155029      6.017074      2.689110
  H     -11.217816     -3.321443      6.044883
  H     -10.601646     -2.129833      7.208199
  H     -10.437543     -3.872169      7.548286
  H      -8.854547     -4.119037      5.618920
  H      -8.243397     -2.934735      6.777673
  H      -9.919550     -3.338658      3.467213
  H      -9.970646     -1.583092      1.711497
  H      -9.099822      0.710717      2.213239
  H      -7.170203      2.859347      6.690704
  H      -7.958456     -0.605994      6.150556
  N      -2.838625      2.249323      3.078981
  H      -3.306318      1.731432      2.328953
  H      -1.984119      2.697935      2.739870
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.586316520632
  N      -2.510799      0.916026      5.921535
  Mo     -3.618227      2.390906      4.864425
  N      -5.087134      2.785910      6.290249
  C      -4.870572      3.652452      7.444962
  C      -4.033551      2.965301      8.541674
  N      -2.675509      2.657260      8.139627
  C      -2.141335      1.327353      8.301024
  C      -1.553560      0.761107      6.987325
  C      -1.727365      3.740515      8.019029
  C      -1.160612      3.913273      6.582172
  N      -2.223635      3.802100      5.613495
  H      -0.610848      1.260911      6.732602
  H      -1.328071     -0.311504      7.119336
  H      -1.345457      1.296069      9.071189
  H      -2.951827      0.663768      8.632109
  H      -0.693112      4.908107      6.494395
  H      -0.385945      3.168501      6.366604
  H      -2.227019      4.677400      8.305522
  H      -0.874535      3.598899      8.709158
  H      -5.835226      3.967504      7.876939
  H      -4.356322      4.572266      7.126361
  H      -4.530498      2.029747      8.831727
  H      -4.050381      3.632785      9.426038
  C      -4.210841     -4.326121      7.783010
  C      -5.603913     -3.853424      7.341616
  C      -5.636080     -3.466990      5.885520
  C      -5.958168     -4.396900      4.886654
  C      -5.991826     -4.023637      3.539732
  C      -5.663895     -2.724444      3.162085
  C      -5.293605     -1.791900      4.142092
  C      -4.916907     -0.425003      3.697875
  O      -5.268302      0.066874      2.634028
  N      -4.094074      0.318807      4.563459
  C      -3.144214     -0.113553      5.380630
  C      -5.313682     -2.165315      5.495625
  C      -1.016483      8.214675      0.287407
  C      -1.200222      8.408810      1.800191
  C      -2.604401      8.090353      2.247358
  C      -3.618896      9.057260      2.188284
  C      -4.938055      8.743846      2.528647
  C      -5.271979      7.453832      2.934540
  C      -4.266313      6.480303      3.026790
  C      -4.649824      5.097889      3.427311
  O      -5.607450      4.496209      2.952815
  N      -3.882868      4.466730      4.400754
  C      -2.795484      4.862904      5.068347
  C      -2.943324      6.803694      2.683261
  C     -10.393943     -3.032612      6.727282
  C      -9.034773     -3.062403      6.012703
  C      -8.951899     -2.034429      4.912494
  C      -9.498254     -2.295206      3.646779
  C      -9.524964     -1.311492      2.654070
  C      -9.027459     -0.036808      2.917560
  C      -8.432382      0.226074      4.159032
  C      -7.903942      1.589831      4.443444
  O      -8.508358      2.608938      4.114758
  N      -6.636125      1.641064      5.030042
  C      -6.368425      2.430776      6.019790
  C      -8.384363     -0.775422      5.138831
  H      -3.888416     -5.198858      7.196721
  H      -3.463485     -3.529371      7.637534
  H      -4.208990     -4.607206      8.845944
  H      -6.345211     -4.645837      7.526691
  H      -5.905319     -2.988380      7.954319
  H      -6.216009     -5.419785      5.172508
  H      -6.280246     -4.752278      2.780313
  H      -5.704968     -2.406650      2.120027
  H      -2.888936     -1.168605      5.553919
  H      -5.129266     -1.418372      6.270554
  H       0.012444      8.455267     -0.016066
  H      -1.226811      7.174888     -0.003664
  H      -1.701018      8.865148     -0.276016
  H      -0.487737      7.766347      2.341741
  H      -0.959370      9.449825      2.066686
  H      -3.370888     10.070794      1.863258
  H      -5.711544      9.511641      2.472005
  H      -6.300175      7.187510      3.183086
  H      -2.447691      5.899065      5.185482
  H      -2.168946      6.032059      2.712356
  H     -11.212642     -3.233041      6.020909
  H     -10.576323     -2.045982      7.178233
  H     -10.436133     -3.789330      7.524394
  H      -8.862712     -4.065567      5.591454
  H      -8.230718     -2.886227      6.743918
  H      -9.914973     -3.284397      3.439341
  H      -9.953049     -1.536559      1.675553
  H      -9.066340      0.752875      2.166429
  H      -7.161143      2.864564      6.653522
  H      -7.925114     -0.557372      6.106475
  N      -2.885401      2.230432      3.068845
  H      -3.374912      1.698836      2.341850
  H      -2.063068      2.710381      2.694848
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.588732564696
  N      -2.496320      0.888378      5.912564
  Mo     -3.616327      2.360771      4.869599
  N      -5.066268      2.777228      6.309907
  C      -4.846726      3.636650      7.468013
  C      -4.001257      2.944508      8.552254
  N      -2.648357      2.635697      8.130612
  C      -2.112809      1.305843      8.289997
  C      -1.533210      0.737123      6.974404
  C      -1.701273      3.718637      7.997489
  C      -1.143384      3.885337      6.556785
  N      -2.210335      3.776310      5.591484
  H      -0.592256      1.236206      6.712858
  H      -1.307859     -0.335218      7.108808
  H      -1.311496      1.274319      9.054623
  H      -2.921208      0.643311      8.627925
  H      -0.672931      4.878434      6.465263
  H      -0.372308      3.137828      6.338913
  H      -2.199431      4.656259      8.283704
  H      -0.843069      3.581128      8.681848
  H      -5.809845      3.947677      7.906294
  H      -4.335426      4.559140      7.150451
  H      -4.495358      2.007686      8.842647
  H      -4.006785      3.606752      9.440740
  C      -4.255304     -4.308783      7.857669
  C      -5.639985     -3.845579      7.381864
  C      -5.645858     -3.484728      5.919174
  C      -5.957804     -4.427949      4.929674
  C      -5.970958     -4.074583      3.577493
  C      -5.635348     -2.781991      3.185299
  C      -5.276284     -1.836835      4.156801
  C      -4.896813     -0.474995      3.700984
  O      -5.234193      0.001193      2.625396
  N      -4.089773      0.281734      4.570584
  C      -3.130385     -0.144590      5.379664
  C      -5.312119     -2.191056      5.514459
  C      -1.067138      8.238670      0.304107
  C      -1.252586      8.430341      1.816912
  C      -2.652523      8.095549      2.264980
  C      -3.677764      9.050674      2.206925
  C      -4.992759      8.721818      2.547218
  C      -5.311610      7.428111      2.952314
  C      -4.295123      6.465971      3.044214
  C      -4.666326      5.079942      3.445146
  O      -5.629458      4.479086      2.980871
  N      -3.883641      4.447684      4.405131
  C      -2.788932      4.840258      5.058365
  C      -2.976629      6.805135      2.700145
  C     -10.390157     -2.947057      6.687846
  C      -9.026915     -3.001546      5.982820
  C      -8.922720     -1.982835      4.875559
  C      -9.461759     -2.247789      3.608119
  C      -9.472174     -1.271871      2.608042
  C      -8.966402      0.000653      2.865055
  C      -8.378862      0.267856      4.108646
  C      -7.853089      1.632856      4.395616
  O      -8.469202      2.648323      4.081722
  N      -6.582931      1.688670      4.981879
  C      -6.341954      2.446307      6.005657
  C      -8.345270     -0.727108      5.095873
  H      -3.921719     -5.191283      7.293014
  H      -3.506624     -3.513522      7.711651
  H      -4.272819     -4.570734      8.925121
  H      -6.385659     -4.633903      7.565914
  H      -5.953309     -2.969833      7.972755
  H      -6.223820     -5.445414      5.226525
  H      -6.250552     -4.813601      2.825017
  H      -5.660401     -2.479349      2.138379
  H      -2.868495     -1.199076      5.547320
  H      -5.134579     -1.433400      6.280403
  H      -0.041323      8.491038      0.000409
  H      -1.265614      7.196635      0.013267
  H      -1.759323      8.881218     -0.258753
  H      -0.532596      7.795705      2.357512
  H      -1.024311      9.474007      2.083339
  H      -3.441433     10.066979      1.882430
  H      -5.775066      9.480463      2.491130
  H      -6.336318      7.149325      3.200960
  H      -2.439129      5.875401      5.177971
  H      -2.193364      6.042687      2.726627
  H     -11.206657     -3.140064      5.977142
  H     -10.560873     -1.955018      7.131079
  H     -10.448703     -3.697734      7.489367
  H      -8.867230     -4.009665      5.569123
  H      -8.224989     -2.833195      6.718228
  H      -9.886157     -3.234489      3.405302
  H      -9.894812     -1.500760      1.628175
  H      -8.995573      0.785136      2.108184
  H      -7.150208      2.863532      6.630183
  H      -7.892108     -0.505005      6.065306
  N      -2.954795      2.210163      3.054798
  H      -3.468439      1.665086      2.353797
  H      -2.170346      2.722810      2.644403
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.591278664538
  N      -2.489706      0.857977      5.893926
  Mo     -3.628032      2.325421      4.867533
  N      -5.050819      2.766953      6.331889
  C      -4.825916      3.619074      7.492761
  C      -3.967790      2.921886      8.559701
  N      -2.623024      2.613029      8.109352
  C      -2.083392      1.284249      8.267007
  C      -1.516041      0.713043      6.948034
  C      -1.678797      3.696388      7.960013
  C      -1.136798      3.857071      6.513204
  N      -2.211652      3.748560      5.555793
  H      -0.578770      1.212780      6.676283
  H      -1.288522     -0.358672      7.083317
  H      -1.273581      1.255069      9.022797
  H      -2.887060      0.622045      8.615966
  H      -0.665426      4.849078      6.414796
  H      -0.368932      3.108438      6.289673
  H      -2.174984      4.634199      8.248117
  H      -0.812341      3.563681      8.634853
  H      -5.786476      3.925647      7.939441
  H      -4.318944      4.544249      7.173965
  H      -4.456574      1.983145      8.852148
  H      -3.956512      3.577567      9.452964
  C      -4.298097     -4.280185      7.946089
  C      -5.673497     -3.829309      7.434794
  C      -5.653514     -3.501920      5.964819
  C      -5.953548     -4.463628      4.989950
  C      -5.946207     -4.137640      3.631683
  C      -5.606067     -2.853265      3.218651
  C      -5.261186     -1.890091      4.176937
  C      -4.885474     -0.534393      3.703932
  O      -5.213945     -0.075365      2.617690
  N      -4.094773      0.239481      4.573923
  C      -3.123862     -0.179480      5.372330
  C      -5.311032     -2.217954      5.539351
  C      -1.115746      8.263912      0.330494
  C      -1.297246      8.442719      1.844842
  C      -2.694221      8.099390      2.294779
  C      -3.722213      9.051305      2.247787
  C      -5.034345      8.715145      2.588770
  C      -5.347420      7.417460      2.983798
  C      -4.327955      6.457894      3.065367
  C      -4.698937      5.068196      3.456905
  O      -5.671205      4.479512      2.998554
  N      -3.902800      4.424278      4.400244
  C      -2.799464      4.813751      5.035888
  C      -3.012765      6.804758      2.720031
  C     -10.381021     -2.856997      6.641686
  C      -9.013601     -2.937461      5.948612
  C      -8.886352     -1.930227      4.833237
  C      -9.415977     -2.201704      3.564168
  C      -9.408131     -1.235970      2.555361
  C      -8.893707      0.034313      2.803954
  C      -8.315995      0.308389      4.049489
  C      -7.794547      1.675492      4.338754
  O      -8.422257      2.686520      4.038883
  N      -6.528491      1.737658      4.936722
  C      -6.317281      2.459705      5.995443
  C      -8.299332     -0.677552      5.045890
  H      -3.954363     -5.174901      7.408165
  H      -3.548031     -3.487674      7.794535
  H      -4.334048     -4.517114      9.018467
  H      -6.423992     -4.611789      7.622288
  H      -5.997971     -2.940090      7.998417
  H      -6.225799     -5.474330      5.302454
  H      -6.214676     -4.891655      2.890569
  H      -5.615223     -2.571891      2.165855
  H      -2.853002     -1.232707      5.534440
  H      -5.141538     -1.445436      6.291781
  H      -0.092104      8.522259      0.025961
  H      -1.311328      7.223813      0.032037
  H      -1.811715      8.908123     -0.225097
  H      -0.573457      7.806331      2.377778
  H      -1.072606      9.484849      2.119034
  H      -3.490035     10.070631      1.931127
  H      -5.819231      9.471229      2.541024
  H      -6.370133      7.133006      3.232852
  H      -2.448131      5.848093      5.156929
  H      -2.226413      6.045638      2.735793
  H     -11.194303     -3.043275      5.926052
  H     -10.540598     -1.859471      7.075886
  H     -10.457392     -3.600153      7.448186
  H      -8.865978     -3.950710      5.543914
  H      -8.215151     -2.776852      6.689389
  H      -9.848039     -3.185844      3.367138
  H      -9.823941     -1.470775      1.574282
  H      -8.911625      0.811568      2.039568
  H      -7.142425      2.854835      6.611721
  H      -7.854375     -0.449051      6.017337
  N      -3.042936      2.184794      3.034314
  H      -3.579038      1.625974      2.360095
  H      -2.300432      2.730643      2.589855
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.593969646776
  N      -2.495166      0.823575      5.858232
  Mo     -3.659371      2.282379      4.851876
  N      -5.041091      2.756654      6.353899
  C      -4.806591      3.603235      7.514783
  C      -3.930720      2.901414      8.558052
  N      -2.598773      2.591862      8.067301
  C      -2.052457      1.264871      8.223097
  C      -1.504273      0.689423      6.898916
  C      -1.659483      3.675513      7.894461
  C      -1.144653      3.827957      6.437953
  N      -2.233520      3.717341      5.495558
  H      -0.573247      1.190749      6.611657
  H      -1.271990     -0.381212      7.033194
  H      -1.229338      1.241190      8.964553
  H      -2.847812      0.603168      8.590158
  H      -0.674740      4.819308      6.326448
  H      -0.380237      3.079803      6.204206
  H      -2.151952      4.613400      8.186926
  H      -0.780365      3.548760      8.553734
  H      -5.762596      3.906826      7.972381
  H      -4.305036      4.530016      7.189745
  H      -4.410960      1.960506      8.856352
  H      -3.894591      3.549860      9.455787
  C      -4.347928     -4.227504      8.057838
  C      -5.712437     -3.800248      7.503112
  C      -5.661975     -3.517481      6.025325
  C      -5.940700     -4.505644      5.071946
  C      -5.909679     -4.217530      3.707091
  C      -5.572124     -2.943053      3.265339
  C      -5.251174     -1.953592      4.204393
  C      -4.889716     -0.605838      3.705940
  O      -5.212463     -0.167239      2.608586
  N      -4.114398      0.191103      4.570174
  C      -3.129494     -0.219578      5.353487
  C      -5.316383     -2.244864      5.571802
  C      -1.159535      8.295312      0.376223
  C      -1.328704      8.442974      1.894013
  C      -2.724869      8.102471      2.346778
  C      -3.743115      9.064098      2.327671
  C      -5.054477      8.732703      2.669878
  C      -5.376389      7.430356      3.038626
  C      -4.366176      6.459950      3.093065
  C      -4.756293      5.066472      3.458339
  O      -5.744514      4.509148      3.001862
  N      -3.948684      4.393264      4.378507
  C      -2.833944      4.780507      4.990092
  C      -3.052420      6.802618      2.746015
  C     -10.367659     -2.765665      6.588605
  C      -8.994832     -2.873897      5.913483
  C      -8.840088     -1.882215      4.788077
  C      -9.354883     -2.164706      3.517151
  C      -9.323917     -1.213664      2.497161
  C      -8.800636      0.054329      2.734271
  C      -8.238882      0.340374      3.982027
  C      -7.725260      1.711380      4.273082
  O      -8.361885      2.716445      3.979748
  N      -6.472014      1.784282      4.897443
  C      -6.293411      2.469530      5.989918
  C      -8.244516     -0.631989      4.990619
  H      -3.988143     -5.135846      7.555973
  H      -3.599606     -3.436097      7.897206
  H      -4.404902     -4.431080      9.135282
  H      -6.465506     -4.577866      7.696965
  H      -6.054231     -2.895618      8.029818
  H      -6.214503     -5.508272      5.405755
  H      -6.159363     -4.993573      2.983279
  H      -5.562956     -2.691898      2.205466
  H      -2.847075     -1.270609      5.510682
  H      -5.162566     -1.451332      6.304622
  H      -0.136486      8.551108      0.070326
  H      -1.366147      7.264322      0.056629
  H      -1.853069      8.956586     -0.160773
  H      -0.607018      7.789498      2.407921
  H      -1.093742      9.476465      2.189469
  H      -3.503239     10.087032      2.031599
  H      -5.832173      9.496302      2.643590
  H      -6.399600      7.150522      3.288141
  H      -2.481547      5.814329      5.110274
  H      -2.271897      6.038183      2.737277
  H     -11.175096     -2.946868      5.866089
  H     -10.518059     -1.762346      7.011028
  H     -10.465285     -3.498656      7.401115
  H      -8.857624     -3.892815      5.520967
  H      -8.203162     -2.720119      6.662515
  H      -9.794180     -3.146312      3.327618
  H      -9.729109     -1.458434      1.514691
  H      -8.803942      0.820661      1.959187
  H      -7.136863      2.837119      6.598315
  H      -7.812598     -0.392864      5.964845
  N      -3.156449      2.149472      3.001724
  H      -3.712281      1.576486      2.354071
  H      -2.459376      2.728989      2.526862
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.596692214242
  N      -2.498733      0.787395      5.828571
  Mo     -3.687071      2.238237      4.841684
  N      -5.028232      2.745022      6.377178
  C      -4.786405      3.584954      7.538872
  C      -3.896096      2.877409      8.560495
  N      -2.576940      2.566767      8.033263
  C      -2.024650      1.241414      8.186123
  C      -1.493238      0.662634      6.857481
  C      -1.643092      3.650855      7.838944
  C      -1.153255      3.796619      6.374183
  N      -2.254259      3.683701      5.445130
  H      -0.567780      1.165495      6.557128
  H      -1.256588     -0.407124      6.990691
  H      -1.189893      1.222150      8.914656
  H      -2.812397      0.580130      8.568887
  H      -0.685242      4.787607      6.251468
  H      -0.391641      3.049373      6.130862
  H      -2.132626      4.588589      8.135459
  H      -0.752542      3.530086      8.483783
  H      -5.738619      3.886406      8.005200
  H      -4.288814      4.513214      7.209862
  H      -4.369329      1.934744      8.863349
  H      -3.836696      3.518526      9.462168
  C      -4.402284     -4.173777      8.158146
  C      -5.754678     -3.771590      7.560071
  C      -5.671744     -3.531550      6.076877
  C      -5.928148     -4.544153      5.144147
  C      -5.871422     -4.291615      3.774232
  C      -5.534978     -3.026934      3.306453
  C      -5.238663     -2.013267      4.227347
  C      -4.888395     -0.673645      3.706829
  O      -5.203543     -0.252528      2.599476
  N      -4.129515      0.143222      4.568121
  C      -3.132090     -0.260637      5.337566
  C      -5.321863     -2.270230      5.598260
  C      -1.222343      8.320318      0.404674
  C      -1.369371      8.439121      1.926105
  C      -2.761616      8.101146      2.391318
  C      -3.770611      9.071176      2.405382
  C      -5.078961      8.743832      2.757585
  C      -5.406697      7.437482      3.103830
  C      -4.404970      6.457607      3.126458
  C      -4.811624      5.061211      3.469562
  O      -5.815963      4.532970      3.020092
  N      -3.992104      4.359866      4.365035
  C      -2.867330      4.745125      4.954591
  C      -3.094980      6.796767      2.768432
  C     -10.356571     -2.656837      6.537991
  C      -8.977643     -2.799309      5.884952
  C      -8.789954     -1.828034      4.746936
  C      -9.287439     -2.125041      3.473876
  C      -9.228266     -1.192641      2.439781
  C      -8.693378      0.072344      2.662772
  C      -8.150097      0.373589      3.913124
  C      -7.641822      1.748239      4.201483
  O      -8.283132      2.747949      3.907725
  N      -6.404320      1.830853      4.857729
  C      -6.265161      2.479603      5.981416
  C      -8.183048     -0.581330      4.936883
  H      -4.025850     -5.093993      7.692725
  H      -3.655491     -3.383034      7.990074
  H      -4.481689     -4.345084      9.239063
  H      -6.510443     -4.544749      7.758213
  H      -6.113843     -2.853594      8.049987
  H      -6.204314     -5.538814      5.497235
  H      -6.101659     -5.087963      3.067028
  H      -5.505508     -2.804329      2.241056
  H      -2.838742     -1.309542      5.489216
  H      -5.184159     -1.457724      6.312477
  H      -0.202007      8.573634      0.090056
  H      -1.441814      7.298218      0.067407
  H      -1.917029      8.997078     -0.109970
  H      -0.646372      7.770187      2.417028
  H      -1.122387      9.464114      2.239331
  H      -3.525448     10.097125      2.126874
  H      -5.850014      9.513820      2.756586
  H      -6.428684      7.161780      3.360540
  H      -2.514848      5.778508      5.075917
  H      -2.320175      6.028149      2.730651
  H     -11.156901     -2.833201      5.807243
  H     -10.495477     -1.646000      6.944822
  H     -10.479583     -3.376095      7.358479
  H      -8.853296     -3.825439      5.508522
  H      -8.194303     -2.651946      6.643766
  H      -9.736054     -3.103531      3.293846
  H      -9.620867     -1.449929      1.455931
  H      -8.678010      0.824749      1.874672
  H      -7.129048      2.823911      6.574394
  H      -7.766128     -0.329269      5.913906
  N      -3.260389      2.113089      2.977060
  H      -3.832135      1.526807      2.354357
  H      -2.610805      2.725240      2.476296
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.599604664488
  N      -2.521945      0.754405      5.797027
  Mo     -3.737324      2.193465      4.824530
  N      -5.024557      2.746358      6.399860
  C      -4.776101      3.582140      7.558780
  C      -3.872611      2.868756      8.559541
  N      -2.569517      2.552822      7.994114
  C      -2.012352      1.229298      8.145481
  C      -1.500872      0.642436      6.813272
  C      -1.642792      3.635814      7.772574
  C      -1.184283      3.770257      6.298040
  N      -2.299572      3.649328      5.385680
  H      -0.580890      1.145650      6.498132
  H      -1.259145     -0.426036      6.946460
  H      -1.164326      1.216592      8.859038
  H      -2.791761      0.570525      8.548139
  H      -0.720101      4.761015      6.158458
  H      -0.424847      3.024672      6.044541
  H      -2.128678      4.574423      8.071415
  H      -0.739031      3.523735      8.400616
  H      -5.724189      3.885692      8.031742
  H      -4.281168      4.510140      7.223326
  H      -4.339286      1.925898      8.871071
  H      -3.785971      3.504518      9.462800
  C      -4.454708     -4.124872      8.240783
  C      -5.796090     -3.758902      7.600426
  C      -5.680345     -3.553191      6.114665
  C      -5.902593     -4.588307      5.199718
  C      -5.819471     -4.366054      3.826622
  C      -5.494988     -3.106708      3.338219
  C      -5.235068     -2.069218      4.244612
  C      -4.905387     -0.735079      3.705978
  O      -5.211378     -0.326188      2.589881
  N      -4.162778      0.101629      4.564358
  C      -3.154679     -0.298182      5.321014
  C      -5.337159     -2.297320      5.617125
  C      -1.267650      8.334342      0.444356
  C      -1.388922      8.414897      1.968898
  C      -2.780635      8.092213      2.445705
  C      -3.768220      9.081300      2.501250
  C      -5.076687      8.770174      2.862826
  C      -5.424967      7.461571      3.177496
  C      -4.443801      6.461197      3.160035
  C      -4.886434      5.065172      3.471929
  O      -5.908884      4.579275      3.025848
  N      -4.063088      4.319422      4.340236
  C      -2.927783      4.704864      4.907216
  C      -3.134630      6.784859      2.791706
  C     -10.323231     -2.547183      6.512454
  C      -8.941526     -2.723837      5.877866
  C      -8.727123     -1.778744      4.722839
  C      -9.210998     -2.097845      3.451021
  C      -9.128115     -1.189360      2.398880
  C      -8.581612      0.073532      2.600701
  C      -8.053624      0.397316      3.849942
  C      -7.553125      1.777680      4.126986
  O      -8.196944      2.770380      3.825953
  N      -6.336271      1.879319      4.823731
  C      -6.243155      2.498104      5.972638
  C      -8.110326     -0.534162      4.892834
  H      -4.051519     -5.050452      7.810609
  H      -3.715944     -3.327861      8.069640
  H      -4.556721     -4.269066      9.323124
  H      -6.548030     -4.534923      7.799054
  H      -6.181208     -2.834275      8.056412
  H      -6.172154     -5.578662      5.567959
  H      -6.020647     -5.182349      3.134257
  H      -5.443695     -2.910215      2.268897
  H      -2.850366     -1.344062      5.470920
  H      -5.224141     -1.468561      6.315895
  H      -0.247705      8.575470      0.120806
  H      -1.512832      7.327136      0.082541
  H      -1.955343      9.037680     -0.042292
  H      -0.672358      7.719655      2.431308
  H      -1.116608      9.425185      2.307048
  H      -3.505705     10.108778      2.247426
  H      -5.831633      9.554680      2.893686
  H      -6.448731      7.200807      3.440560
  H      -2.576539      5.738438      5.027379
  H      -2.373816      6.005598      2.718245
  H     -11.119393     -2.723697      5.777877
  H     -10.451831     -1.527934      6.900052
  H     -10.467424     -3.248589      7.344175
  H      -8.829036     -3.758291      5.522006
  H      -8.164590     -2.578371      6.643451
  H      -9.668199     -3.074359      3.286081
  H      -9.511083     -1.464920      1.416703
  H      -8.550817      0.807310      1.795930
  H      -7.128839      2.823080      6.544009
  H      -7.706482     -0.264064      5.870106
  N      -3.370930      2.064884      2.941568
  H      -3.946510      1.464950      2.335576
  H      -2.767786      2.708687      2.423090
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.603017083788
  N      -2.534291      0.726905      5.784068
  Mo     -3.773080      2.156295      4.821658
  N      -5.014639      2.748380      6.427793
  C      -4.763593      3.577792      7.586596
  C      -3.850679      2.857826      8.572388
  N      -2.561566      2.537640      7.977086
  C      -2.000559      1.216094      8.127513
  C      -1.503556      0.623634      6.792630
  C      -1.641860      3.621338      7.735513
  C      -1.205848      3.747669      6.254398
  N      -2.329839      3.618883      5.352338
  H      -0.587483      1.127698      6.466486
  H      -1.258031     -0.443923      6.928387
  H      -1.143361      1.207689      8.830878
  H      -2.774234      0.558439      8.543393
  H      -0.744837      4.738580      6.104213
  H      -0.447480      3.002753      5.994454
  H      -2.127045      4.560423      8.034882
  H      -0.728201      3.518118      8.351423
  H      -5.709305      3.880538      8.065199
  H      -4.271156      4.507468      7.250418
  H      -4.314670      1.914925      8.888276
  H      -3.743366      3.488265      9.477461
  C      -4.496626     -4.102170      8.290956
  C      -5.828926     -3.757171      7.621005
  C      -5.687762     -3.576629      6.133992
  C      -5.889534     -4.626550      5.231434
  C      -5.783189     -4.425116      3.855400
  C      -5.460024     -3.170235      3.353120
  C      -5.224170     -2.116914      4.249309
  C      -4.903713     -0.785574      3.701699
  O      -5.199806     -0.386331      2.578877
  N      -4.182330      0.064926      4.565764
  C      -3.164450     -0.329950      5.316263
  C      -5.343730     -2.325783      5.623618
  C      -1.315835      8.343979      0.457303
  C      -1.416951      8.404296      1.984176
  C      -2.806353      8.087807      2.473264
  C      -3.784032      9.085371      2.554805
  C      -5.091547      8.779887      2.926599
  C      -5.447317      7.469176      3.226035
  C      -4.475498      6.459534      3.184321
  C      -4.935941      5.063664      3.481554
  O      -5.969979      4.603884      3.039460
  N      -4.112864      4.288282      4.331172
  C      -2.970629      4.672124      4.884494
  C      -3.167970      6.777905      2.804465
  C     -10.307398     -2.440210      6.490312
  C      -8.921557     -2.652243      5.875794
  C      -8.676884     -1.729810      4.708037
  C      -9.147553     -2.065583      3.434777
  C      -9.039087     -1.176447      2.367559
  C      -8.479726      0.083179      2.555257
  C      -7.965181      0.423005      3.806545
  C      -7.471736      1.807170      4.074454
  O      -8.123186      2.791277      3.768935
  N      -6.263975      1.928719      4.795546
  C      -6.219256      2.520113      5.965378
  C      -8.046901     -0.489695      4.865055
  H      -4.078582     -5.032997      7.886080
  H      -3.759489     -3.303200      8.117285
  H      -4.615952     -4.226742      9.374291
  H      -6.581891     -4.532222      7.819804
  H      -6.227553     -2.826346      8.052769
  H      -6.159427     -5.613147      5.610319
  H      -5.965471     -5.254391      3.172927
  H      -5.389737     -2.991216      2.281529
  H      -2.849475     -1.372941      5.463339
  H      -5.245134     -1.486630      6.312189
  H      -0.297473      8.579801      0.123757
  H      -1.575507      7.344259      0.084284
  H      -2.002708      9.060599     -0.011444
  H      -0.701249      7.696000      2.428262
  H      -1.130627      9.407104      2.333666
  H      -3.514857     10.114294      2.312744
  H      -5.839595      9.570348      2.977075
  H      -6.470914      7.214241      3.496306
  H      -2.620249      5.705725      5.006062
  H      -2.413421      5.994808      2.707959
  H     -11.098547     -2.612970      5.749018
  H     -10.422648     -1.412990      6.861525
  H     -10.475182     -3.126192      7.330841
  H      -8.823873     -3.694064      5.536724
  H      -8.151566     -2.511689      6.649608
  H      -9.615238     -3.039115      3.280386
  H      -9.412391     -1.464899      1.385174
  H      -8.431834      0.802297      1.737970
  H      -7.125921      2.828820      6.511619
  H      -7.655268     -0.207116      5.843992
  N      -3.459457      2.024986      2.923062
  H      -4.037224      1.412419      2.332848
  H      -2.903577      2.697530      2.389327
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.606847843223
  N      -2.568588      0.725619      5.818815
  Mo     -3.826297      2.142651      4.833814
  N      -5.014318      2.790665      6.470725
  C      -4.770078      3.617684      7.625035
  C      -3.853381      2.891169      8.612518
  N      -2.577451      2.558079      8.000710
  C      -2.021393      1.238285      8.161581
  C      -1.537302      0.628717      6.828583
  C      -1.662006      3.640420      7.739589
  C      -1.242977      3.749416      6.251791
  N      -2.370631      3.599582      5.355249
  H      -0.619509      1.128422      6.492163
  H      -1.292541     -0.437991      6.978868
  H      -1.159341      1.234948      8.861574
  H      -2.796332      0.586200      8.588369
  H      -0.784514      4.739856      6.087512
  H      -0.483486      3.001059      5.994661
  H      -2.147408      4.584273      8.029919
  H      -0.740677      3.549811      8.348989
  H      -5.715467      3.922746      8.105390
  H      -4.278136      4.548390      7.291009
  H      -4.324015      1.951967      8.934250
  H      -3.732539      3.522704      9.516319
  C      -4.506895     -4.170511      8.262580
  C      -5.845549     -3.835277      7.593300
  C      -5.699381     -3.631093      6.106974
  C      -5.881390     -4.674529      5.190131
  C      -5.764276     -4.454735      3.809914
  C      -5.451365     -3.185983      3.324837
  C      -5.237839     -2.135267      4.235407
  C      -4.926943     -0.789173      3.708808
  O      -5.220823     -0.385044      2.588016
  N      -4.222361      0.061113      4.587484
  C      -3.199768     -0.333888      5.351031
  C      -5.368972     -2.365130      5.613553
  C      -1.323323      8.329770      0.419280
  C      -1.401721      8.385495      1.950839
  C      -2.793085      8.089164      2.455419
  C      -3.757521      9.103510      2.553961
  C      -5.070294      8.812309      2.940118
  C      -5.440593      7.500953      3.236761
  C      -4.482145      6.474778      3.180384
  C      -4.963918      5.082225      3.474074
  O      -6.005884      4.648377      3.024234
  N      -4.168466      4.268959      4.318908
  C      -3.020684      4.649329      4.877564
  C      -3.169416      6.778199      2.784538
  C     -10.250482     -2.403510      6.521979
  C      -8.871717     -2.632511      5.888270
  C      -8.632138     -1.711599      4.716916
  C      -9.119009     -2.047129      3.442762
  C      -9.013054     -1.155618      2.368814
  C      -8.441620      0.101380      2.556216
  C      -7.911475      0.437601      3.810361
  C      -7.425468      1.820700      4.069497
  O      -8.094642      2.793637      3.771506
  N      -6.204131      1.975214      4.797963
  C      -6.217551      2.568110      5.972043
  C      -7.990461     -0.475888      4.873328
  H      -4.071055     -5.091875      7.847198
  H      -3.776644     -3.357908      8.102277
  H      -4.628519     -4.311450      9.346794
  H      -6.589760     -4.624044      7.780985
  H      -6.256727     -2.914418      8.039465
  H      -6.141410     -5.670999      5.558256
  H      -5.928140     -5.280550      3.114919
  H      -5.371411     -2.994529      2.253850
  H      -2.878368     -1.372864      5.508118
  H      -5.284307     -1.534610      6.316711
  H      -0.303406      8.549856      0.069967
  H      -1.606275      7.334113      0.045460
  H      -2.005798      9.061782     -0.037887
  H      -0.691080      7.662742      2.383898
  H      -1.091792      9.383307      2.300950
  H      -3.476310     10.132690      2.313907
  H      -5.809301      9.613751      3.003342
  H      -6.467277      7.259540      3.516740
  H      -2.670680      5.683988      4.995075
  H      -2.424702      5.984776      2.673007
  H     -11.055673     -2.566971      5.789975
  H     -10.349540     -1.372909      6.895677
  H     -10.415624     -3.089378      7.366757
  H      -8.790465     -3.677283      5.547249
  H      -8.089269     -2.501565      6.652803
  H      -9.596317     -3.019412      3.291841
  H      -9.397145     -1.440481      1.387372
  H      -8.395797      0.821762      1.738198
  H      -7.144078      2.868499      6.486675
  H      -7.589405     -0.200000      5.852594
  N      -3.493555      1.974423      2.904453
  H      -4.040569      1.353438      2.300290
  H      -2.959191      2.663653      2.373364
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.610011516010
  N      -2.579644      0.707116      5.819639
  Mo     -3.858098      2.121237      4.850617
  N      -5.000053      2.784615      6.525571
  C      -4.744564      3.602196      7.685953
  C      -3.812403      2.871339      8.653031
  N      -2.555289      2.537876      8.003008
  C      -1.994996      1.218419      8.158017
  C      -1.535131      0.610772      6.816866
  C      -1.644886      3.623024      7.720689
  C      -1.255306      3.735267      6.224856
  N      -2.396021      3.586123      5.344391
  H      -0.623945      1.110632      6.463928
  H      -1.288434     -0.455706      6.966852
  H      -1.121027      1.212847      8.843113
  H      -2.762475      0.565492      8.596780
  H      -0.801060      4.726572      6.055520
  H      -0.499455      2.988190      5.954089
  H      -2.125202      4.565966      8.021094
  H      -0.710474      3.534496      8.310134
  H      -5.685089      3.897762      8.181256
  H      -4.258803      4.538382      7.355079
  H      -4.282740      1.932398      8.975749
  H      -3.668826      3.495884      9.558310
  C      -4.522417     -4.167183      8.321301
  C      -5.851887     -3.830644      7.632250
  C      -5.690570     -3.658028      6.144307
  C      -5.871583     -4.714797      5.241279
  C      -5.745132     -4.513717      3.859159
  C      -5.430116     -3.251711      3.357844
  C      -5.220139     -2.190892      4.253575
  C      -4.922803     -0.842774      3.719768
  O      -5.227041     -0.460465      2.595703
  N      -4.240257      0.021749      4.601541
  C      -3.204987     -0.357432      5.357910
  C      -5.353446     -2.403732      5.633540
  C      -1.393891      8.306429      0.387894
  C      -1.449456      8.361572      1.921696
  C      -2.833850      8.073541      2.448933
  C      -3.790208      9.093631      2.564228
  C      -5.098425      8.810120      2.971498
  C      -5.472287      7.501520      3.273334
  C      -4.521328      6.470187      3.200787
  C      -5.003986      5.080515      3.498906
  O      -6.054534      4.659483      3.049674
  N      -4.206205      4.264933      4.331089
  C      -3.054882      4.639359      4.883141
  C      -3.213213      6.765275      2.783278
  C     -10.255317     -2.332718      6.435097
  C      -8.870588     -2.580134      5.818749
  C      -8.596560     -1.650949      4.660629
  C      -9.061712     -1.971603      3.375408
  C      -8.924608     -1.074916      2.309247
  C      -8.345867      0.175303      2.515149
  C      -7.834724      0.496837      3.781567
  C      -7.353033      1.877313      4.060499
  O      -8.030300      2.845105      3.766674
  N      -6.137169      2.030227      4.809386
  C      -6.195911      2.591014      6.001902
  C      -7.943134     -0.423303      4.837851
  H      -4.095433     -5.101756      7.927246
  H      -3.782448     -3.365426      8.150329
  H      -4.655574     -4.284276      9.407032
  H      -6.608339     -4.605702      7.826047
  H      -6.255629     -2.896494      8.056638
  H      -6.138388     -5.704865      5.621637
  H      -5.907673     -5.347871      3.173772
  H      -5.350543     -3.070615      2.285181
  H      -2.871822     -1.394239      5.506816
  H      -5.270407     -1.562155      6.323928
  H      -0.378089      8.520317      0.023266
  H      -1.688657      7.312198      0.019118
  H      -2.079085      9.043410     -0.057088
  H      -0.736987      7.633431      2.342239
  H      -1.128773      9.357785      2.266048
  H      -3.506927     10.121373      2.320599
  H      -5.831864      9.615583      3.047301
  H      -6.495434      7.264456      3.569639
  H      -2.703172      5.673710      5.001641
  H      -2.476959      5.965450      2.659950
  H     -11.051032     -2.472860      5.688129
  H     -10.338990     -1.304509      6.819113
  H     -10.444866     -3.025590      7.268973
  H      -8.805584     -3.621953      5.465966
  H      -8.096298     -2.473932      6.595914
  H      -9.546491     -2.937716      3.209286
  H      -9.292053     -1.348683      1.318261
  H      -8.276880      0.900891      1.703574
  H      -7.138671      2.877263      6.492493
  H      -7.557673     -0.157917      5.826251
  N      -3.567111      1.964924      2.935080
  H      -4.122196      1.331374      2.347787
  H      -3.076795      2.680061      2.393982
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.612588709355
  N      -2.618581      0.754752      5.878062
  Mo     -3.878855      2.165877      4.869168
  N      -5.042391      2.831167      6.542530
  C      -4.800531      3.648930      7.712214
  C      -3.879295      2.926598      8.694224
  N      -2.620267      2.587512      8.056957
  C      -2.067190      1.267473      8.229780
  C      -1.595347      0.655157      6.897256
  C      -1.703882      3.671669      7.774866
  C      -1.297362      3.783594      6.282833
  N      -2.424629      3.630958      5.387909
  H      -0.677010      1.147602      6.553970
  H      -1.355158     -0.410348      7.058113
  H      -1.203722      1.257939      8.927285
  H      -2.843892      0.618768      8.657488
  H      -0.843127      4.775051      6.117530
  H      -0.536601      3.037440      6.025470
  H      -2.186086      4.615669      8.066033
  H      -0.775910      3.585199      8.373718
  H      -5.748324      3.932722      8.199830
  H      -4.317503      4.591882      7.395046
  H      -4.362503      1.993089      9.012775
  H      -3.744412      3.555927      9.597045
  C      -4.451153     -4.336616      8.172223
  C      -5.782051     -3.959474      7.505646
  C      -5.633687     -3.726198      6.025479
  C      -5.824232     -4.746466      5.082466
  C      -5.710282     -4.488294      3.711601
  C      -5.397565     -3.208646      3.259895
  C      -5.176374     -2.186317      4.190352
  C      -4.885195     -0.814248      3.702153
  O      -5.187981     -0.424671      2.582077
  N      -4.241712      0.047585      4.612743
  C      -3.225316     -0.313200      5.400987
  C      -5.301945     -2.455347      5.560614
  C      -1.321927      8.216908      0.325566
  C      -1.387841      8.299168      1.858765
  C      -2.777338      8.040219      2.384190
  C      -3.719131      9.074497      2.477721
  C      -5.032355      8.817581      2.882903
  C      -5.427530      7.521894      3.205162
  C      -4.491031      6.478809      3.154993
  C      -4.979199      5.098902      3.465545
  O      -6.021301      4.672311      2.987571
  N      -4.207106      4.309721      4.326608
  C      -3.075655      4.684630      4.913821
  C      -3.177139      6.745518      2.739279
  C     -10.235633     -2.364599      6.551205
  C      -8.858569     -2.585592      5.906285
  C      -8.620480     -1.646480      4.748700
  C      -9.093290     -1.972760      3.470570
  C      -8.989213     -1.071290      2.406502
  C      -8.442070      0.192074      2.609325
  C      -7.915571      0.517967      3.867566
  C      -7.455176      1.906763      4.133343
  O      -8.161750      2.857226      3.856474
  N      -6.204454      2.085925      4.829034
  C      -6.249243      2.664582      6.014868
  C      -7.987948     -0.407226      4.921846
  H      -4.038513     -5.257564      7.735088
  H      -3.706709     -3.536078      8.030145
  H      -4.579984     -4.497162      9.252364
  H      -6.541750     -4.736839      7.672699
  H      -6.173563     -3.041879      7.974125
  H      -6.090181     -5.749967      5.424578
  H      -5.883082     -5.291012      2.992662
  H      -5.340565     -2.976542      2.196292
  H      -2.890820     -1.348285      5.561143
  H      -5.211982     -1.641188      6.282212
  H      -0.301343      8.409970     -0.035262
  H      -1.628364      7.220560     -0.026631
  H      -1.993724      8.956435     -0.134179
  H      -0.688473      7.568411      2.295315
  H      -1.054628      9.296607      2.185689
  H      -3.421120     10.093558      2.218443
  H      -5.754250      9.634160      2.941110
  H      -6.454662      7.302050      3.499438
  H      -2.728418      5.720928      5.033351
  H      -2.456800      5.928690      2.637038
  H     -11.040991     -2.515421      5.817652
  H     -10.325949     -1.339365      6.940359
  H     -10.395484     -3.064377      7.384779
  H      -8.784865     -3.624396      5.547679
  H      -8.070150     -2.468876      6.667209
  H      -9.557848     -2.948867      3.308464
  H      -9.362060     -1.348978      1.418979
  H      -8.396491      0.922393      1.800875
  H      -7.185419      2.965508      6.506558
  H      -7.590822     -0.138816      5.904468
  N      -3.511114      2.003764      2.990745
  H      -4.036263      1.352323      2.390916
  H      -3.034921      2.736451      2.456997
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.615023898761
  N      -2.714444      0.773983      5.896983
  Mo     -3.980953      2.177307      4.874115
  N      -5.086611      2.896037      6.581862
  C      -4.842638      3.721143      7.742630
  C      -3.914169      2.999431      8.714789
  N      -2.673139      2.638230      8.055903
  C      -2.130219      1.315544      8.238241
  C      -1.681928      0.682260      6.908964
  C      -1.754605      3.708376      7.743306
  C      -1.376561      3.798070      6.244157
  N      -2.516121      3.640425      5.365268
  H      -0.763197      1.162829      6.550387
  H      -1.446354     -0.382470      7.076216
  H      -1.257770      1.305343      8.924267
  H      -2.907412      0.681225      8.684490
  H      -0.920142      4.784677      6.057309
  H      -0.623159      3.046226      5.982799
  H      -2.224306      4.659177      8.030677
  H      -0.816880      3.623708      8.326465
  H      -5.788469      4.004882      8.233718
  H      -4.365678      4.664873      7.418442
  H      -4.401040      2.073734      9.048900
  H      -3.755449      3.633136      9.610109
  C      -4.435380     -4.425883      8.121416
  C      -5.769194     -4.067294      7.456005
  C      -5.620271     -3.791289      5.983494
  C      -5.768002     -4.795587      5.018117
  C      -5.650178     -4.506003      3.657179
  C      -5.376610     -3.209106      3.235601
  C      -5.200921     -2.198514      4.188417
  C      -4.951968     -0.811007      3.722437
  O      -5.246676     -0.411011      2.600935
  N      -4.332129      0.059846      4.639044
  C      -3.319310     -0.295152      5.429349
  C      -5.329831     -2.499080      5.549415
  C      -1.285266      8.133308      0.312615
  C      -1.328547      8.195073      1.845343
  C      -2.721367      7.992957      2.383766
  C      -3.610969      9.067271      2.504798
  C      -4.927215      8.866106      2.922563
  C      -5.378272      7.586460      3.230457
  C      -4.493301      6.502557      3.152470
  C      -5.044207      5.139861      3.444483
  O      -6.094579      4.759976      2.952455
  N      -4.299086      4.315885      4.302229
  C      -3.164838      4.687129      4.889069
  C      -3.176470      6.714206      2.724557
  C     -10.105802     -2.382523      6.603415
  C      -8.745568     -2.582058      5.922461
  C      -8.547673     -1.632646      4.767397
  C      -9.038225     -1.959075      3.498831
  C      -8.967272     -1.051888      2.440383
  C      -8.434569      0.216594      2.639429
  C      -7.892048      0.544217      3.886782
  C      -7.456894      1.940983      4.152362
  O      -8.179181      2.881734      3.896270
  N      -6.216262      2.146688      4.862358
  C      -6.280366      2.738924      6.045695
  C      -7.932239     -0.385075      4.935455
  H      -3.994874     -5.323809      7.666439
  H      -3.712692     -3.604426      8.004463
  H      -4.566361     -4.615989      9.195079
  H      -6.507402     -4.868767      7.600263
  H      -6.188599     -3.173756      7.944690
  H      -6.001306     -5.813831      5.335516
  H      -5.786669     -5.299066      2.921566
  H      -5.314760     -2.956658      2.177594
  H      -2.982131     -1.327584      5.598790
  H      -5.274184     -1.699043      6.288696
  H      -0.262222      8.284347     -0.057323
  H      -1.641392      7.159054     -0.051050
  H      -1.926469      8.909196     -0.127868
  H      -0.658652      7.427337      2.262686
  H      -0.944869      9.169843      2.183054
  H      -3.268830     10.074072      2.257475
  H      -5.608170      9.714017      3.002152
  H      -6.410377      7.411737      3.533645
  H      -2.812528      5.722110      4.999887
  H      -2.495705      5.867873      2.602823
  H     -10.927703     -2.537584      5.891056
  H     -10.199265     -1.362652      7.002752
  H     -10.235640     -3.089367      7.434526
  H      -8.667830     -3.616532      5.554524
  H      -7.940242     -2.462209      6.663627
  H      -9.490038     -2.940282      3.339884
  H      -9.353603     -1.330623      1.459425
  H      -8.413655      0.950567      1.833994
  H      -7.223379      3.053120      6.515877
  H      -7.521050     -0.116280      5.911267
  N      -3.587381      1.986915      2.997869
  H      -4.084242      1.315626      2.395122
  H      -3.138179      2.733591      2.459932
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.617090976916
  N      -2.724270      0.784163      5.959030
  Mo     -3.995658      2.191417      4.938911
  N      -5.075899      2.924135      6.659657
  C      -4.820920      3.749106      7.815823
  C      -3.875239      3.027259      8.776646
  N      -2.641685      2.655538      8.107056
  C      -2.107643      1.329898      8.288525
  C      -1.680128      0.685819      6.957933
  C      -1.718471      3.715145      7.776745
  C      -1.356058      3.792236      6.271847
  N      -2.507169      3.641440      5.406518
  H      -0.761000      1.155781      6.583098
  H      -1.452087     -0.380845      7.129140
  H      -1.228919      1.312463      8.966686
  H      -2.887576      0.704867      8.743963
  H      -0.891851      4.773403      6.075606
  H      -0.613817      3.029468      6.006513
  H      -2.176546      4.672182      8.064486
  H      -0.773854      3.625959      8.348479
  H      -5.762623      4.023984      8.321007
  H      -4.355243      4.697654      7.491019
  H      -4.363026      2.105646      9.121698
  H      -3.705024      3.665541      9.666593
  C      -4.408918     -4.503275      8.104710
  C      -5.749727     -4.130183      7.460519
  C      -5.613105     -3.822155      5.992648
  C      -5.758477     -4.809066      5.007977
  C      -5.646452     -4.491994      3.651492
  C      -5.378926     -3.185181      3.253579
  C      -5.208954     -2.189709      4.225068
  C      -4.965644     -0.792176      3.782238
  O      -5.253676     -0.377788      2.662140
  N      -4.355492      0.067903      4.709361
  C      -3.333828     -0.283218      5.494747
  C      -5.334709     -2.518749      5.581782
  C      -1.350527      8.033921      0.227664
  C      -1.375002      8.141875      1.758738
  C      -2.761121      7.952289      2.319514
  C      -3.652792      9.028176      2.420059
  C      -4.962954      8.837447      2.864022
  C      -5.407206      7.566152      3.218028
  C      -4.520620      6.481720      3.157386
  C      -5.053442      5.121572      3.495347
  O      -6.105110      4.713971      3.025333
  N      -4.294583      4.324359      4.357088
  C      -3.151541      4.692062      4.934255
  C      -3.208772      6.683003      2.705353
  C     -10.099383     -2.404207      6.489899
  C      -8.739725     -2.586755      5.801697
  C      -8.534905     -1.593366      4.686251
  C      -9.018407     -1.869038      3.401419
  C      -8.942704     -0.919339      2.380400
  C      -8.411755      0.340651      2.635430
  C      -7.879384      0.618226      3.900893
  C      -7.452291      2.005569      4.220388
  O      -8.166793      2.960257      3.991338
  N      -6.210527      2.189137      4.936695
  C      -6.272841      2.794288      6.118492
  C      -7.922476     -0.353068      4.910442
  H      -3.973228     -5.391490      7.625820
  H      -3.686765     -3.678208      7.999385
  H      -4.531232     -4.716783      9.175273
  H      -6.484367     -4.937020      7.595701
  H      -6.163628     -3.248077      7.974272
  H      -5.982963     -5.835196      5.307047
  H      -5.778694     -5.271440      2.900220
  H      -5.315919     -2.912557      2.200095
  H      -2.996236     -1.315649      5.661899
  H      -5.285305     -1.733417      6.337686
  H      -0.332077      8.177039     -0.158617
  H      -1.707648      7.047825     -0.102127
  H      -1.999872      8.794755     -0.227488
  H      -0.697557      7.388531      2.190490
  H      -0.990156      9.128003      2.061050
  H      -3.316829     10.028354      2.138088
  H      -5.644441      9.686657      2.928846
  H      -6.434414      7.398369      3.542337
  H      -2.791360      5.725162      5.035468
  H      -2.527814      5.833200      2.607775
  H     -10.921549     -2.526154      5.771069
  H     -10.185419     -1.399569      6.928082
  H     -10.233685     -3.142213      7.293010
  H      -8.669204     -3.606452      5.392959
  H      -7.934074     -2.499872      6.546282
  H      -9.468217     -2.843784      3.200392
  H      -9.322246     -1.157575      1.385958
  H      -8.386269      1.108378      1.861999
  H      -7.209483      3.150055      6.571586
  H      -7.518095     -0.124003      5.899450
  N      -3.620157      1.982746      3.055618
  H      -4.108074      1.288082      2.472381
  H      -3.207876      2.732417      2.494107
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.618934605664
  N      -2.755241      0.803796      6.001963
  Mo     -4.025141      2.213155      4.972461
  N      -5.091091      2.957953      6.708876
  C      -4.831615      3.784451      7.863353
  C      -3.876440      3.064898      8.819009
  N      -2.650159      2.682125      8.142406
  C      -2.124342      1.353689      8.326981
  C      -1.706980      0.702050      6.997056
  C      -1.719761      3.731682      7.801917
  C      -1.365120      3.798360      6.294579
  N      -2.522616      3.655476      5.436070
  H      -0.786259      1.163862      6.614567
  H      -1.484478     -0.365850      7.170034
  H      -1.243741      1.331318      9.002871
  H      -2.908000      0.735822      8.786569
  H      -0.894002      4.775013      6.091948
  H      -0.631302      3.027870      6.027285
  H      -2.167212      4.694640      8.088471
  H      -0.771648      3.636719      8.367518
  H      -5.772552      4.048482      8.376112
  H      -4.376512      4.738173      7.538687
  H      -4.366079      2.147985      9.174505
  H      -3.695874      3.708537      9.703149
  C      -4.374444     -4.583732      8.042672
  C      -5.714766     -4.197250      7.403793
  C      -5.574658     -3.857182      5.943615
  C      -5.703743     -4.826292      4.938184
  C      -5.589737     -4.480478      3.588037
  C      -5.336080     -3.162190      3.217385
  C      -5.184058     -2.183812      4.210200
  C      -4.958673     -0.776367      3.792758
  O      -5.244820     -0.350746      2.674936
  N      -4.377256      0.079757      4.738886
  C      -3.355865     -0.264136      5.530247
  C      -5.311762     -2.541753      5.559865
  C      -1.359264      7.962869      0.168797
  C      -1.370308      8.091594      1.698935
  C      -2.753605      7.921613      2.273667
  C      -3.635089      9.007401      2.367670
  C      -4.943202      8.835483      2.827067
  C      -5.397106      7.572892      3.202790
  C      -4.520975      6.479541      3.147666
  C      -5.056347      5.123714      3.503231
  O      -6.104185      4.706765      3.032091
  N      -4.302400      4.341544      4.378781
  C      -3.159472      4.707961      4.963425
  C      -3.210392      6.661841      2.681221
  C     -10.134078     -2.392804      6.483160
  C      -8.768727     -2.581596      5.806919
  C      -8.546555     -1.582343      4.699713
  C      -9.013092     -1.849453      3.405530
  C      -8.929117     -0.890872      2.392779
  C      -8.407198      0.370040      2.665805
  C      -7.889305      0.637321      3.940513
  C      -7.473621      2.022635      4.277837
  O      -8.194221      2.979056      4.067368
  N      -6.236303      2.203344      4.998171
  C      -6.287653      2.844570      6.165498
  C      -7.939202     -0.342591      4.941510
  H      -3.937066     -5.461407      7.545477
  H      -3.652252     -3.755397      7.957721
  H      -4.500075     -4.820790      9.108310
  H      -6.446992     -5.009323      7.520098
  H      -6.131125     -3.327250      7.936510
  H      -5.917597     -5.861139      5.215932
  H      -5.709340     -5.245899      2.819797
  H      -5.271637     -2.866405      2.169943
  H      -3.014207     -1.295561      5.696003
  H      -5.278239     -1.770892      6.332229
  H      -0.342281      8.092648     -0.227114
  H      -1.727051      6.975197     -0.145137
  H      -2.006268      8.723223     -0.291295
  H      -0.695480      7.338159      2.135222
  H      -0.975053      9.078823      1.984429
  H      -3.292365     10.000876      2.068931
  H      -5.615781      9.692623      2.887126
  H      -6.423247      7.419539      3.538868
  H      -2.795846      5.740349      5.061099
  H      -2.539013      5.802862      2.594077
  H     -10.950138     -2.504974      5.755268
  H     -10.216849     -1.389552      6.925908
  H     -10.281350     -3.134413      7.281193
  H      -8.701920     -3.599372      5.392092
  H      -7.970376     -2.504396      6.560471
  H      -9.458567     -2.824008      3.191911
  H      -9.296647     -1.121594      1.391713
  H      -8.376082      1.145984      1.900496
  H      -7.219528      3.230476      6.603623
  H      -7.549187     -0.118475      5.937820
  N      -3.634856      1.997317      3.095935
  H      -4.099964      1.278091      2.521390
  H      -3.252514      2.753811      2.522329
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.620522883072
  N      -2.797573      0.815787      6.054407
  Mo     -4.065329      2.229277      5.021677
  N      -5.103044      3.002102      6.774335
  C      -4.820890      3.834217      7.920922
  C      -3.853113      3.116652      8.865366
  N      -2.642517      2.713660      8.174091
  C      -2.129186      1.381046      8.365196
  C      -1.736209      0.711790      7.036800
  C      -1.702820      3.746675      7.811116
  C      -1.364421      3.791051      6.299738
  N      -2.534322      3.658995      5.456199
  H      -0.815463      1.157670      6.636178
  H      -1.523606     -0.356898      7.216361
  H      -1.241157      1.354465      9.031342
  H      -2.914686      0.776588      8.839559
  H      -0.881403      4.758591      6.081657
  H      -0.646144      3.007104      6.031039
  H      -2.133253      4.719099      8.092476
  H      -0.748486      3.644771      8.365467
  H      -5.753387      4.096403      8.449744
  H      -4.372631      4.787743      7.585547
  H      -4.345009      2.208964      9.240884
  H      -3.650784      3.769250      9.738232
  C      -4.355921     -4.656761      8.020611
  C      -5.703528     -4.271223      7.395143
  C      -5.571654     -3.897196      5.942792
  C      -5.683992     -4.848933      4.918322
  C      -5.577784     -4.475300      3.574864
  C      -5.344403     -3.146383      3.229612
  C      -5.205066     -2.185140      4.241894
  C      -4.993750     -0.770700      3.845201
  O      -5.277185     -0.339800      2.727691
  N      -4.427559      0.083814      4.800661
  C      -3.399198     -0.253075      5.588338
  C      -5.329980     -2.569947      5.584581
  C      -1.370893      7.868629      0.118558
  C      -1.377761      8.028143      1.646219
  C      -2.760311      7.874944      2.227800
  C      -3.637201      8.966572      2.302308
  C      -4.944693      8.810666      2.769741
  C      -5.404359      7.557982      3.172421
  C      -4.533426      6.460046      3.135507
  C      -5.066927      5.110319      3.516945
  O      -6.112859      4.678935      3.054173
  N      -4.309826      4.351501      4.406588
  C      -3.159649      4.714823      4.980515
  C      -3.222526      6.626119      2.662481
  C     -10.047986     -2.464523      6.398734
  C      -8.687699     -2.594227      5.697871
  C      -8.502586     -1.542785      4.632732
  C      -8.971386     -1.763913      3.329885
  C      -8.923874     -0.757587      2.361392
  C      -8.438258      0.505668      2.689084
  C      -7.915787      0.727163      3.970821
  C      -7.527538      2.102188      4.372569
  O      -8.276595      3.052820      4.238816
  N      -6.284214      2.262641      5.076783
  C      -6.303931      2.912228      6.243405
  C      -7.928461     -0.298652      4.926035
  H      -3.910401     -5.517590      7.501490
  H      -3.643955     -3.817994      7.953126
  H      -4.475695     -4.920150      9.080989
  H      -6.423002     -5.097462      7.495287
  H      -6.129130     -3.418849      7.948884
  H      -5.881327     -5.892410      5.176135
  H      -5.687146     -5.227009      2.791382
  H      -5.285910     -2.828733      2.188269
  H      -3.057816     -1.284954      5.753794
  H      -5.306771     -1.813753      6.372217
  H      -0.354055      7.987269     -0.281822
  H      -1.742729      6.875968     -0.174674
  H      -2.016668      8.621827     -0.355298
  H      -0.704535      7.280935      2.095709
  H      -0.979341      9.019910      1.910856
  H      -3.290682      9.952257      1.982117
  H      -5.612504      9.672673      2.815076
  H      -6.430329      7.416810      3.515101
  H      -2.785210      5.744918      5.062941
  H      -2.556120      5.761298      2.594844
  H     -10.871213     -2.564831      5.676857
  H     -10.146699     -1.482317      6.883863
  H     -10.168087     -3.241781      7.167201
  H      -8.603744     -3.591468      5.238726
  H      -7.881045     -2.528531      6.444270
  H      -9.390292     -2.740673      3.075159
  H      -9.292849     -0.952882      1.353169
  H      -8.435751      1.317254      1.960845
  H      -7.222704      3.329323      6.680359
  H      -7.536049     -0.107296      5.928207
  N      -3.703608      1.996946      3.148894
  H      -4.167871      1.252962      2.602428
  H      -3.354899      2.749951      2.549654
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.622097624821
  N      -2.820129      0.816960      6.081626
  Mo     -4.095150      2.225947      5.046749
  N      -5.095716      3.030895      6.817508
  C      -4.792533      3.871553      7.952534
  C      -3.816129      3.157953      8.889571
  N      -2.621578      2.737144      8.183167
  C      -2.115066      1.402398      8.378490
  C      -1.745256      0.718037      7.051180
  C      -1.680238      3.759145      7.796366
  C      -1.364169      3.783768      6.280700
  N      -2.546995      3.652592      5.454425
  H      -0.827345      1.153251      6.633621
  H      -1.536358     -0.350045      7.236410
  H      -1.217881      1.376517      9.032566
  H      -2.897581      0.807574      8.869556
  H      -0.877125      4.745250      6.044757
  H      -0.655980      2.992599      6.008390
  H      -2.099600      4.737716      8.072482
  H      -0.718244      3.657118      8.337933
  H      -5.716643      4.139563      8.492783
  H      -4.346797      4.820848      7.602085
  H      -4.307377      2.259559      9.287562
  H      -3.592828      3.821003      9.749464
  C      -4.339532     -4.705487      8.025067
  C      -5.686246     -4.318186      7.398500
  C      -5.549125     -3.931122      5.950142
  C      -5.644092     -4.876784      4.919006
  C      -5.535719     -4.493327      3.578334
  C      -5.317972     -3.159460      3.243610
  C      -5.195687     -2.203250      4.263781
  C      -4.999961     -0.786122      3.873499
  O      -5.277622     -0.356479      2.753461
  N      -4.452341      0.074078      4.836410
  C      -3.416417     -0.255411      5.618403
  C      -5.321462     -2.597694      5.603095
  C      -1.395232      7.834140      0.105953
  C      -1.397182      7.997679      1.633002
  C      -2.778519      7.848122      2.218576
  C      -3.653231      8.941608      2.292476
  C      -4.959751      8.789351      2.763311
  C      -5.421022      7.538295      3.169432
  C      -4.552435      6.438914      3.132826
  C      -5.087673      5.090950      3.518369
  O      -6.130787      4.654402      3.056276
  N      -4.327678      4.338763      4.414906
  C      -3.171225      4.705793      4.974817
  C      -3.242165      6.601251      2.657245
  C     -10.083240     -2.453490      6.318732
  C      -8.711181     -2.578659      5.640807
  C      -8.502972     -1.510393      4.596941
  C      -8.944030     -1.708544      3.280809
  C      -8.881307     -0.683618      2.333192
  C      -8.407157      0.575274      2.694647
  C      -7.908210      0.772381      3.989004
  C      -7.531834      2.136388      4.434886
  O      -8.289089      3.084887      4.330349
  N      -6.290326      2.285467      5.136193
  C      -6.295578      2.955306      6.292722
  C      -7.937396     -0.271207      4.924097
  H      -3.889400     -5.560068      7.499759
  H      -3.629517     -3.864636      7.967940
  H      -4.461802     -4.979248      9.082593
  H      -6.402785     -5.148191      7.488288
  H      -6.117558     -3.472291      7.957655
  H      -5.830347     -5.924168      5.168903
  H      -5.632392     -5.241188      2.789600
  H      -5.258886     -2.834091      2.204757
  H      -3.069153     -1.285553      5.782485
  H      -5.310761     -1.846995      6.395998
  H      -0.379425      7.950271     -0.297852
  H      -1.769575      6.841384     -0.183641
  H      -2.041309      8.586652     -0.368634
  H      -0.723814      7.250822      2.082792
  H      -0.997144      8.989521      1.894859
  H      -3.305359      9.925621      1.968788
  H      -5.625418      9.652944      2.808501
  H      -6.446629      7.401214      3.514743
  H      -2.793814      5.735822      5.042988
  H      -2.576648      5.735714      2.590315
  H     -10.894301     -2.538193      5.581186
  H     -10.186816     -1.478707      6.817719
  H     -10.221251     -3.242052      7.072610
  H      -8.622863     -3.568593      5.166809
  H      -7.918755     -2.528769      6.403320
  H      -9.354988     -2.681336      2.999474
  H      -9.230621     -0.861072      1.314780
  H      -8.395330      1.400956      1.982457
  H      -7.207305      3.397470      6.719609
  H      -7.566455     -0.095968      5.937172
  N      -3.760058      1.981061      3.169939
  H      -4.211612      1.211908      2.645498
  H      -3.448132      2.734283      2.551269
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.623570595709
  N      -2.829602      0.806312      6.116061
  Mo     -4.109933      2.216711      5.084750
  N      -5.065202      3.051204      6.879524
  C      -4.729590      3.897593      8.002692
  C      -3.742560      3.184755      8.927745
  N      -2.569036      2.743357      8.200282
  C      -2.072730      1.404670      8.395630
  C      -1.736831      0.707075      7.066618
  C      -1.624336      3.753255      7.788224
  C      -1.337714      3.761677      6.267444
  N      -2.537663      3.635083      5.465174
  H      -0.823115      1.129040      6.627518
  H      -1.534391     -0.361276      7.255736
  H      -1.162875      1.375725      9.031925
  H      -2.850718      0.820900      8.906538
  H      -0.846253      4.716188      6.012486
  H      -0.642614      2.962246      5.986586
  H      -2.028745      4.738210      8.062478
  H      -0.653320      3.647005      8.313026
  H      -5.640446      4.176049      8.559833
  H      -4.283817      4.839520      7.634152
  H      -4.233660      2.298022      9.351333
  H      -3.492653      3.857773      9.772603
  C      -4.359371     -4.719292      8.097266
  C      -5.700076     -4.328253      7.459579
  C      -5.549818     -3.947774      6.010936
  C      -5.631630     -4.899076      4.984715
  C      -5.518508     -4.522085      3.642368
  C      -5.310386     -3.188455      3.303040
  C      -5.198374     -2.227116      4.319404
  C      -5.011468     -0.811171      3.922674
  O      -5.294405     -0.392770      2.800131
  N      -4.470997      0.057454      4.886330
  C      -3.424296     -0.267731      5.654985
  C      -5.325870     -2.614907      5.659643
  C      -1.499616      7.818674      0.041618
  C      -1.461780      7.979321      1.568414
  C      -2.826941      7.824445      2.189403
  C      -3.702508      8.915190      2.287920
  C      -4.996546      8.757640      2.789727
  C      -5.443771      7.504139      3.203132
  C      -4.572887      6.408118      3.144062
  C      -5.097159      5.059790      3.539523
  O      -6.142090      4.614145      3.090094
  N      -4.327135      4.317911      4.440554
  C      -3.160718      4.687129      4.981667
  C      -3.275460      6.575183      2.636228
  C     -10.115212     -2.480328      6.124278
  C      -8.724361     -2.577685      5.481095
  C      -8.489022     -1.467034      4.488150
  C      -8.888054     -1.610837      3.152100
  C      -8.802597     -0.545973      2.252041
  C      -8.346107      0.699034      2.679970
  C      -7.885266      0.841813      3.994176
  C      -7.521096      2.180364      4.520922
  O      -8.287732      3.127421      4.465620
  N      -6.287459      2.295147      5.227831
  C      -6.270043      2.988130      6.372370
  C      -7.939396     -0.240899      4.883349
  H      -3.909567     -5.577207      7.577340
  H      -3.644830     -3.882543      8.042720
  H      -4.489702     -4.989731      9.154647
  H      -6.420365     -5.155219      7.545644
  H      -6.133074     -3.478851      8.011794
  H      -5.813719     -5.945960      5.239157
  H      -5.607148     -5.274568      2.857293
  H      -5.251792     -2.866391      2.263282
  H      -3.073634     -1.297458      5.814297
  H      -5.322289     -1.859900      6.448252
  H      -0.495464      7.938381     -0.389131
  H      -1.878966      6.825414     -0.239420
  H      -2.160204      8.569772     -0.414758
  H      -0.774836      7.233682      1.999047
  H      -1.058508      8.971770      1.822682
  H      -3.365528      9.900637      1.957621
  H      -5.663494      9.618908      2.853169
  H      -6.460430      7.364403      3.572595
  H      -2.779106      5.716220      5.033407
  H      -2.608793      5.712688      2.547411
  H     -10.905636     -2.535407      5.361994
  H     -10.234229     -1.526369      6.658750
  H     -10.273744     -3.298224      6.841950
  H      -8.620580     -3.547539      4.970224
  H      -7.954299     -2.557692      6.267401
  H      -9.284400     -2.572398      2.816867
  H      -9.120788     -0.681925      1.217287
  H      -8.318503      1.553765      2.003307
  H      -7.171628      3.453263      6.796409
  H      -7.598868     -0.105688      5.912946
  N      -3.810380      1.965709      3.205320
  H      -4.256520      1.175429      2.703790
  H      -3.535344      2.717957      2.568517
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.624897715439
  N      -2.823055      0.792204      6.138213
  Mo     -4.109219      2.201288      5.113435
  N      -5.028787      3.063255      6.919695
  C      -4.664052      3.914083      8.030630
  C      -3.666217      3.203541      8.945419
  N      -2.509549      2.745005      8.201891
  C      -2.020957      1.404365      8.398851
  C      -1.714109      0.694367      7.070193
  C      -1.564479      3.745614      7.767004
  C      -1.301586      3.738507      6.242712
  N      -2.515438      3.612218      5.462150
  H      -0.805117      1.105976      6.611263
  H      -1.515549     -0.373640      7.265852
  H      -1.100117      1.373750      9.019146
  H      -2.794305      0.830467      8.927759
  H      -0.807394      4.686767      5.969990
  H      -0.616653      2.931412      5.957463
  H      -1.959094      4.735547      8.037183
  H      -0.586724      3.638781      8.279148
  H      -5.562557      4.204820      8.601859
  H      -4.217988      4.848164      7.644255
  H      -4.155519      2.327057      9.392058
  H      -3.395027      3.885877      9.776282
  C      -4.386996     -4.719876      8.174858
  C      -5.722123     -4.329380      7.525556
  C      -5.560994     -3.959315      6.075030
  C      -5.636730     -4.918511      5.056448
  C      -5.519791     -4.551810      3.711051
  C      -5.313731     -3.220375      3.363087
  C      -5.203766     -2.251440      4.372439
  C      -5.015452     -0.837356      3.966301
  O      -5.285934     -0.431509      2.836698
  N      -4.479002      0.038954      4.928332
  C      -3.420060     -0.283674      5.682720
  C      -5.334548     -2.628833      5.715456
  C      -1.564974      7.819930      0.030310
  C      -1.523563      7.989882      1.555869
  C      -2.883728      7.813924      2.182486
  C      -3.778557      8.889182      2.278169
  C      -5.068015      8.710387      2.784788
  C      -5.490327      7.450830      3.205532
  C      -4.599936      6.370246      3.148793
  C      -5.101104      5.018678      3.556747
  O      -6.140233      4.550636      3.115299
  N      -4.316793      4.291159      4.459107
  C      -3.141270      4.663194      4.975633
  C      -3.307244      6.558506      2.636455
  C     -10.139660     -2.499099      5.947177
  C      -8.732070     -2.567526      5.337638
  C      -8.477980     -1.420732      4.391454
  C      -8.842480     -1.515981      3.041213
  C      -8.740010     -0.417303      2.185109
  C      -8.299604      0.813091      2.669980
  C      -7.870329      0.907457      3.998048
  C      -7.512316      2.220016      4.592923
  O      -8.295847      3.156073      4.604569
  N      -6.274910      2.306915      5.286799
  C      -6.239300      3.012224      6.426028
  C      -7.943271     -0.208593      4.844871
  H      -3.936318     -5.581953      7.662464
  H      -3.669546     -3.885800      8.119954
  H      -4.524525     -4.984014      9.232876
  H      -6.445083     -5.154042      7.610537
  H      -6.157340     -3.475360      8.068719
  H      -5.818915     -5.963457      5.318643
  H      -5.605641     -5.310720      2.931951
  H      -5.256255     -2.904305      2.321275
  H      -3.066827     -1.313252      5.836928
  H      -5.331257     -1.867501      6.497900
  H      -0.565213      7.954311     -0.406167
  H      -1.928569      6.818560     -0.242651
  H      -2.240514      8.556585     -0.427696
  H      -0.821954      7.258896      1.987916
  H      -1.137048      8.990627      1.803739
  H      -3.460439      9.878847      1.941884
  H      -5.750589      9.559444      2.846253
  H      -6.503067      7.295083      3.579254
  H      -2.755539      5.691303      5.009220
  H      -2.623668      5.709341      2.548186
  H     -10.910248     -2.530995      5.163575
  H     -10.277387     -1.564831      6.511076
  H     -10.312475     -3.342040      6.631754
  H      -8.608980     -3.518634      4.796356
  H      -7.983091     -2.570200      6.144055
  H      -9.225257     -2.465567      2.659490
  H      -9.031968     -0.515792      1.138430
  H      -8.259483      1.691687      2.024994
  H      -7.131538      3.492772      6.851770
  H      -7.625333     -0.111149      5.886102
  N      -3.875197      1.942718      3.223088
  H      -4.323665      1.134161      2.751781
  H      -3.643264      2.691560      2.566405
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.626141238266
  N      -2.813827      0.778860      6.155312
  Mo     -4.112539      2.186395      5.143191
  N      -4.975063      3.072672      6.975292
  C      -4.573517      3.928110      8.070398
  C      -3.554992      3.220705      8.964095
  N      -2.423174      2.745909      8.193342
  C      -1.942682      1.402476      8.388098
  C      -1.680845      0.680568      7.057470
  C      -1.481999      3.736465      7.726168
  C      -1.261646      3.717461      6.195478
  N      -2.497722      3.589410      5.452097
  H      -0.781270      1.081489      6.570543
  H      -1.484983     -0.387588      7.256707
  H      -1.004720      1.367194      8.981821
  H      -2.706398      0.840524      8.943140
  H      -0.771106      4.660462      5.899133
  H      -0.588563      2.904434      5.897372
  H      -1.863131      4.731014      7.998769
  H      -0.492646      3.627054      8.214472
  H      -5.454331      4.230219      8.663137
  H      -4.132963      4.855372      7.662497
  H      -4.037225      2.353826      9.436459
  H      -3.256046      3.911517      9.778102
  C      -4.437669     -4.678131      8.301232
  C      -5.765770     -4.287570      7.639281
  C      -5.597665     -3.944471      6.182702
  C      -5.673549     -4.921828      5.181641
  C      -5.552712     -4.579957      3.830179
  C      -5.342016     -3.255703      3.459304
  C      -5.228417     -2.270343      4.450905
  C      -5.032080     -0.862766      4.023147
  O      -5.304427     -0.471940      2.889492
  N      -4.489636      0.024226      4.974430
  C      -3.416326     -0.297641      5.707640
  C      -5.364152     -2.622298      5.800008
  C      -1.674109      7.813448     -0.001644
  C      -1.604501      7.980736      1.522832
  C      -2.951073      7.793965      2.174966
  C      -3.851362      8.862202      2.290635
  C      -5.129057      8.672620      2.821935
  C      -5.532982      7.409118      3.247764
  C      -4.635786      6.335202      3.169969
  C      -5.120275      4.982581      3.587284
  O      -6.161272      4.502584      3.160985
  N      -4.319748      4.262102      4.481638
  C      -3.131285      4.636351      4.967114
  C      -3.355543      6.534023      2.633193
  C     -10.159826     -2.576720      5.659979
  C      -8.727693     -2.590916      5.107245
  C      -8.450368     -1.385472      4.244410
  C      -8.760509     -1.400294      2.877827
  C      -8.634184     -0.250868      2.096424
  C      -8.221885      0.950751      2.670817
  C      -7.846626      0.967140      4.016584
  C      -7.510419      2.239576      4.708901
  O      -8.307443      3.162877      4.785360
  N      -6.270055      2.296234      5.390266
  C      -6.200594      3.020854      6.520947
  C      -7.945573     -0.199338      4.791210
  H      -3.992567     -5.552901      7.805674
  H      -3.712625     -3.851601      8.234542
  H      -4.581300     -4.922660      9.362903
  H      -6.496699     -5.103827      7.734229
  H      -6.195858     -3.420679      8.165383
  H      -5.859452     -5.961208      5.462326
  H      -5.639537     -5.352979      3.065349
  H      -5.284723     -2.956039      2.412366
  H      -3.059400     -1.326931      5.854884
  H      -5.356240     -1.845927      6.567690
  H      -0.684350      7.954664     -0.457843
  H      -2.036801      6.810287     -0.268847
  H      -2.362943      8.546570     -0.445031
  H      -0.889758      7.253840      1.939866
  H      -1.219505      8.983273      1.765610
  H      -3.547128      9.854973      1.951027
  H      -5.816832      9.516074      2.898989
  H      -6.536803      7.245155      3.641315
  H      -2.741952      5.663596      4.978202
  H      -2.666350      5.691246      2.529167
  H     -10.897224     -2.569465      4.844626
  H     -10.333425     -1.680594      6.273395
  H     -10.348755     -3.461897      6.284093
  H      -8.568910     -3.506076      4.515428
  H      -8.012813     -2.633909      5.943156
  H      -9.119175     -2.326786      2.423232
  H      -8.883967     -0.287199      1.034899
  H      -8.161726      1.865571      2.079942
  H      -7.078236      3.509485      6.965732
  H      -7.667711     -0.164753      5.848069
  N      -3.934543      1.920321      3.248827
  H      -4.374750      1.093904      2.798965
  H      -3.742298      2.667271      2.577631
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.627340175054
  N      -2.789482      0.762235      6.165203
  Mo     -4.094371      2.167137      5.160089
  N      -4.925792      3.067699      7.005598
  C      -4.505832      3.924784      8.092087
  C      -3.473980      3.220482      8.972209
  N      -2.356305      2.738439      8.185511
  C      -1.879444      1.393717      8.380039
  C      -1.642920      0.664494      7.049383
  C      -1.419495      3.724309      7.700001
  C      -1.222199      3.698446      6.166033
  N      -2.469510      3.567072      5.442651
  H      -0.749808      1.060857      6.546560
  H      -1.447329     -0.403302      7.251972
  H      -0.931853      1.354838      8.958050
  H      -2.637257      0.839329      8.950519
  H      -0.734916      4.638642      5.856290
  H      -0.554787      2.882071      5.863220
  H      -1.795572      4.720747      7.973550
  H      -0.424178      3.615416      8.175686
  H      -5.377290      4.231899      8.696034
  H      -4.070261      4.849530      7.672594
  H      -3.950841      2.357743      9.457335
  H      -3.160627      3.915394      9.777029
  C      -4.497517     -4.637442      8.401839
  C      -5.816278     -4.249729      7.721244
  C      -5.633899     -3.930931      6.260487
  C      -5.708926     -4.924698      5.274936
  C      -5.570792     -4.607403      3.919614
  C      -5.341580     -3.292149      3.527882
  C      -5.227726     -2.291451      4.502960
  C      -5.010622     -0.892596      4.054619
  O      -5.259755     -0.518535      2.909765
  N      -4.474510      0.004068      5.000020
  C      -3.393070     -0.315015      5.720307
  C      -5.383520     -2.617954      5.856994
  C      -1.771480      7.840248     -0.028207
  C      -1.679470      8.003446      1.495461
  C      -3.012352      7.795620      2.168832
  C      -3.925398      8.850276      2.303551
  C      -5.191465      8.640380      2.854515
  C      -5.570110      7.369756      3.281726
  C      -4.658573      6.308820      3.185329
  C      -5.118194      4.949608      3.606747
  O      -6.161662      4.459194      3.195444
  N      -4.304690      4.237258      4.493033
  C      -3.107561      4.611167      4.959524
  C      -3.390848      6.527995      2.628179
  C     -10.207399     -2.601189      5.452007
  C      -8.753310     -2.591088      4.959875
  C      -8.444532     -1.356771      4.152076
  C      -8.704195     -1.322539      2.775249
  C      -8.541315     -0.148490      2.039930
  C      -8.140340      1.029660      2.669282
  C      -7.818975      0.997569      4.027724
  C      -7.490215      2.241819      4.776035
  O      -8.298701      3.149546      4.907570
  N      -6.244893      2.279384      5.446249
  C      -6.157789      3.017182      6.572641
  C      -7.956841     -0.193103      4.758411
  H      -4.053119     -5.522661      7.924505
  H      -3.767400     -3.815827      8.328331
  H      -4.652526     -4.863956      9.465711
  H      -6.552952     -5.060541      7.821282
  H      -6.245653     -3.372058      8.229313
  H      -5.906291     -5.957583      5.571155
  H      -5.656463     -5.393161      3.167788
  H      -5.269924     -3.009466      2.476808
  H      -3.032020     -1.343913      5.860747
  H      -5.372179     -1.827463      6.610244
  H      -0.791416      7.995952     -0.500088
  H      -2.125031      6.833151     -0.292635
  H      -2.477037      8.565726     -0.457457
  H      -0.948097      7.284977      1.897990
  H      -1.303892      9.010251      1.735062
  H      -3.641141      9.848646      1.963215
  H      -5.890282      9.473212      2.945907
  H      -6.564651      7.188885      3.690999
  H      -2.715034      5.637277      4.958294
  H      -2.692143      5.695462      2.507904
  H     -10.909709     -2.568713      4.606943
  H     -10.410559     -1.727492      6.088009
  H     -10.417424     -3.508147      6.036724
  H      -8.566420     -3.484948      4.344193
  H      -8.074356     -2.660190      5.824060
  H      -9.050117     -2.230321      2.275308
  H      -8.750374     -0.146249      0.968949
  H      -8.048246      1.962272      2.111323
  H      -7.027626      3.507577      7.029026
  H      -7.718657     -0.198291      5.825604
  N      -3.969393      1.900693      3.264406
  H      -4.397517      1.058025      2.830925
  H      -3.822133      2.650663      2.585447
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.628387160706
  N      -2.779079      0.752460      6.175910
  Mo     -4.092809      2.153060      5.176915
  N      -4.885938      3.066679      7.038590
  C      -4.453565      3.925887      8.118255
  C      -3.405834      3.225258      8.982453
  N      -2.303294      2.739822      8.177070
  C      -1.826538      1.394519      8.370521
  C      -1.616895      0.657092      7.039819
  C      -1.373670      3.721230      7.670238
  C      -1.203946      3.688574      6.132346
  N      -2.463834      3.553164      5.430820
  H      -0.732554      1.050313      6.519354
  H      -1.419035     -0.409595      7.244390
  H      -0.868257      1.354136      8.930742
  H      -2.575427      0.846606      8.958688
  H      -0.722597      4.627131      5.809162
  H      -0.542125      2.870193      5.823160
  H      -1.743538      4.719387      7.946754
  H      -0.370092      3.612799      8.128375
  H      -5.317025      4.232384      8.733556
  H      -4.026872      4.851547      7.690503
  H      -3.874737      2.363547      9.476935
  H      -3.078949      3.922406      9.779921
  C      -4.537657     -4.608411      8.484322
  C      -5.852790     -4.222300      7.795990
  C      -5.665585     -3.919379      6.332421
  C      -5.743802     -4.925364      5.358312
  C      -5.596893     -4.627233      4.000197
  C      -5.354731     -3.319197      3.591467
  C      -5.238765     -2.306402      4.553885
  C      -5.007005     -0.916983      4.086999
  O      -5.241305     -0.558869      2.932908
  N      -4.474381     -0.010270      5.023482
  C      -3.384124     -0.325363      5.735217
  C      -5.403891     -2.613190      5.912434
  C      -1.849029      7.832456     -0.053612
  C      -1.734946      7.994802      1.468933
  C      -3.057173      7.784841      2.162253
  C      -3.969307      8.838194      2.312369
  C      -5.226595      8.626599      2.883088
  C      -5.597628      7.355329      3.315201
  C      -4.686272      6.295299      3.203148
  C      -5.136563      4.934525      3.632092
  O      -6.185172      4.443470      3.232650
  N      -4.311802      4.223061      4.504615
  C      -3.106193      4.594057      4.950307
  C      -3.427527      6.516161      2.626309
  C     -10.217573     -2.635261      5.260138
  C      -8.750554     -2.596395      4.808603
  C      -8.426283     -1.330695      4.058765
  C      -8.651962     -1.240451      2.677790
  C      -8.465029     -0.039200      1.993981
  C      -8.073278      1.110924      2.679794
  C      -7.793047      1.023358      4.045297
  C      -7.479393      2.237434      4.848022
  O      -8.304969      3.117960      5.042308
  N      -6.224097      2.269387      5.501843
  C      -6.123059      3.007019      6.631205
  C      -7.954672     -0.193522      4.724352
  H      -4.095093     -5.500742      8.018598
  H      -3.804398     -3.790311      8.404271
  H      -4.697509     -4.822517      9.550106
  H      -6.591935     -5.030386      7.902376
  H      -6.279936     -3.337579      8.293748
  H      -5.949577     -5.953113      5.666595
  H      -5.684572     -5.422387      3.258406
  H      -5.273740     -3.050983      2.537440
  H      -3.018057     -1.353425      5.870480
  H      -5.386620     -1.812475      6.654781
  H      -0.875745      7.989235     -0.539200
  H      -2.205357      6.825222     -0.313954
  H      -2.561207      8.557970     -0.471872
  H      -0.996764      7.276846      1.859887
  H      -1.356752      9.001953      1.702930
  H      -3.691795      9.837420      1.968806
  H      -5.924879      9.458572      2.986184
  H      -6.584986      7.171759      3.740448
  H      -2.710223      5.618981      4.937034
  H      -2.731130      5.683369      2.494786
  H     -10.896561     -2.575059      4.397608
  H     -10.444758     -1.788482      5.923904
  H     -10.435660     -3.565966      5.803272
  H      -8.541644     -3.464174      4.163749
  H      -8.095054     -2.694455      5.688477
  H      -8.987353     -2.126389      2.133254
  H      -8.646102      0.007571      0.918867
  H      -7.961220      2.064390      2.162168
  H      -6.988306      3.489639      7.103605
  H      -7.749283     -0.243160      5.797056
  N      -4.004049      1.884800      3.283117
  H      -4.405438      1.024950      2.855072
  H      -3.896969      2.639615      2.601923
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.629221426961
  N      -2.750833      0.742384      6.182207
  Mo     -4.070186      2.135789      5.182805
  N      -4.844030      3.054984      7.050851
  C      -4.405684      3.917740      8.125734
  C      -3.347370      3.223814      8.982838
  N      -2.250961      2.739780      8.168824
  C      -1.769574      1.395540      8.360857
  C      -1.576729      0.652090      7.030485
  C      -1.330061      3.720359      7.646774
  C      -1.178260      3.682774      6.106280
  N      -2.446250      3.540901      5.418945
  H      -0.700115      1.045478      6.497725
  H      -1.374272     -0.413273      7.235462
  H      -0.803494      1.358126      8.907926
  H      -2.509141      0.849878      8.962570
  H      -0.704422      4.621990      5.774254
  H      -0.517499      2.865472      5.793353
  H      -1.698320      4.718661      7.925043
  H      -0.320142      3.615419      8.091950
  H      -5.265313      4.224475      8.745812
  H      -3.985212      4.843325      7.691319
  H      -3.808110      2.361457      9.483604
  H      -3.015902      3.925042      9.774986
  C      -4.590210     -4.563609      8.557947
  C      -5.898641     -4.186087      7.851739
  C      -5.694851     -3.900210      6.387213
  C      -5.766857     -4.919774      5.425962
  C      -5.597568     -4.644239      4.066308
  C      -5.338107     -3.344757      3.640963
  C      -5.228075     -2.318386      4.590767
  C      -4.972430     -0.942546      4.104401
  O      -5.178148     -0.600383      2.939043
  N      -4.447557     -0.025742      5.035069
  C      -3.353834     -0.336845      5.742514
  C      -5.415976     -2.601901      5.951946
  C      -1.916942      7.844289     -0.063762
  C      -1.788975      8.001072      1.458383
  C      -3.102435      7.779449      2.164378
  C      -4.019751      8.826198      2.329352
  C      -5.269434      8.604688      2.913294
  C      -5.628311      7.329587      3.344478
  C      -4.711711      6.275764      3.216948
  C      -5.146486      4.909900      3.649020
  O      -6.198870      4.413594      3.265002
  N      -4.305598      4.203548      4.507962
  C      -3.093846      4.577079      4.938821
  C      -3.460511      6.506483      2.627127
  C     -10.266136     -2.647698      5.111201
  C      -8.788756     -2.597465      4.695750
  C      -8.442633     -1.313123      3.988857
  C      -8.627394     -1.182368      2.604756
  C      -8.401682      0.033836      1.959737
  C      -8.011881      1.159088      2.688423
  C      -7.781986      1.030823      4.060793
  C      -7.474259      2.217768      4.905396
  O      -8.303085      3.084958      5.138880
  N      -6.210331      2.242814      5.544414
  C      -6.086333      2.987275      6.667486
  C      -7.981830     -0.199923      4.700203
  H      -4.141940     -5.461643      8.108997
  H      -3.856312     -3.746387      8.476046
  H      -4.762029     -4.764460      9.624589
  H      -6.637177     -4.994718      7.960396
  H      -6.331330     -3.295720      8.334647
  H      -5.984862     -5.941314      5.746276
  H      -5.681514     -5.449790      3.335285
  H      -5.237909     -3.093796      2.584540
  H      -2.982021     -1.363495      5.874575
  H      -5.398576     -1.790561      6.682513
  H      -0.948897      8.009152     -0.557333
  H      -2.269365      6.836108     -0.325811
  H      -2.637338      8.567282     -0.472336
  H      -1.042033      7.286564      1.838950
  H      -1.415042      9.009783      1.692599
  H      -3.752530      9.828795      1.987353
  H      -5.971278      9.432167      3.027866
  H      -6.609007      7.137268      3.781092
  H      -2.698400      5.602241      4.916274
  H      -2.761611      5.677518      2.484875
  H     -10.924302     -2.564697      4.234421
  H     -10.510088     -1.819090      5.791913
  H     -10.496288     -3.592675      5.623995
  H      -8.565025     -3.447759      4.033359
  H      -8.153843     -2.717430      5.587895
  H      -8.956521     -2.049018      2.026382
  H      -8.549022      0.113028      0.881393
  H      -7.869351      2.124446      2.201105
  H      -6.943312      3.468706      7.156055
  H      -7.814308     -0.283051      5.777241
  N      -4.007283      1.867801      3.289155
  H      -4.381678      0.996077      2.859701
  H      -3.938832      2.628982      2.610101
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.629969528777
  N      -2.740786      0.722729      6.187975
  Mo     -4.064568      2.116880      5.197111
  N      -4.799835      3.050463      7.074723
  C      -4.343482      3.913425      8.142474
  C      -3.273644      3.218617      8.984770
  N      -2.192360      2.727622      8.154627
  C      -1.712354      1.382317      8.342716
  C      -1.549443      0.632242      7.012227
  C      -1.277389      3.702109      7.611361
  C      -1.152379      3.656898      6.068686
  N      -2.432779      3.517578      5.403336
  H      -0.682836      1.020519      6.459678
  H      -1.346011     -0.432796      7.217260
  H      -0.735437      1.344265      8.870161
  H      -2.440887      0.841888      8.962352
  H      -0.681256      4.593196      5.724693
  H      -0.500315      2.835753      5.747768
  H      -1.635693      4.703285      7.891807
  H      -0.259361      3.594837      8.037402
  H      -5.193251      4.223723      8.774264
  H      -3.926990      4.836256      7.699082
  H      -3.728383      2.359416      9.496274
  H      -2.926966      3.921691      9.768822
  C      -4.663101     -4.502112      8.658714
  C      -5.964220     -4.136766      7.932046
  C      -5.743647     -3.878084      6.465452
  C      -5.809027     -4.916074      5.523985
  C      -5.620031     -4.669624      4.161388
  C      -5.349712     -3.380113      3.713820
  C      -5.248914     -2.334958      4.645099
  C      -4.978423     -0.970721      4.137387
  O      -5.171022     -0.646443      2.964803
  N      -4.450864     -0.044663      5.060051
  C      -3.350354     -0.356035      5.755623
  C      -5.452752     -2.590087      6.009002
  C      -2.021953      7.856821     -0.087088
  C      -1.863711      8.004528      1.433088
  C      -3.161436      7.772971      2.164327
  C      -4.078994      8.815185      2.355550
  C      -5.315461      8.585346      2.963739
  C      -5.660619      7.306313      3.394223
  C      -4.743122      6.257016      3.240872
  C      -5.163694      4.887988      3.676610
  O      -6.225494      4.391590      3.318870
  N      -4.304088      4.183301      4.518724
  C      -3.082769      4.554223      4.927372
  C      -3.505345      6.495804      2.626096
  C     -10.252505     -2.657976      4.914032
  C      -8.764706     -2.595199      4.539945
  C      -8.398379     -1.286612      3.887428
  C      -8.543946     -1.103538      2.504826
  C      -8.295791      0.135333      1.912272
  C      -7.920797      1.231010      2.692549
  C      -7.733730      1.050998      4.065580
  C      -7.451729      2.202058      4.967376
  O      -8.304058      3.029370      5.255354
  N      -6.180811      2.234263      5.588762
  C      -6.047179      2.974507      6.713328
  C      -7.955989     -0.201658      4.652315
  H      -4.210746     -5.408212      8.230662
  H      -3.927520     -3.687251      8.570873
  H      -4.846763     -4.684208      9.726798
  H      -6.702362     -4.944455      8.046347
  H      -6.402757     -3.238596      8.394654
  H      -6.035722     -5.929867      5.862361
  H      -5.697098     -5.489505      3.445744
  H      -5.230716     -3.152830      2.654392
  H      -2.978215     -1.383212      5.883191
  H      -5.437252     -1.764723      6.723628
  H      -1.064575      8.028539     -0.598747
  H      -2.375777      6.849014     -0.348583
  H      -2.753063      8.579493     -0.476690
  H      -1.106237      7.290859      1.793805
  H      -1.489595      9.013384      1.666290
  H      -3.822621      9.820999      2.014773
  H      -6.017511      9.409618      3.098214
  H      -6.630937      7.107497      3.850586
  H      -2.683320      5.577397      4.892769
  H      -2.807015      5.670257      2.462946
  H     -10.887101     -2.544130      4.023474
  H     -10.514648     -1.853023      5.616035
  H     -10.496434     -3.619677      5.387797
  H      -8.523293     -3.422712      3.855330
  H      -8.153329     -2.743964      5.444169
  H      -8.861039     -1.946250      1.885951
  H      -8.413626      0.255683      0.834142
  H      -7.761579      2.213168      2.245723
  H      -6.900827      3.448530      7.214776
  H      -7.822779     -0.325189      5.730440
  N      -4.048200      1.848815      3.303865
  H      -4.407683      0.967041      2.881998
  H      -4.017215      2.612313      2.624674
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.630674362676
  N      -2.718707      0.709992      6.195690
  Mo     -4.047449      2.100607      5.207895
  N      -4.756253      3.039190      7.092802
  C      -4.289034      3.903728      8.154827
  C      -3.207760      3.213329      8.986000
  N      -2.135876      2.721685      8.144304
  C      -1.652194      1.377624      8.329679
  C      -1.513477      0.622226      7.000058
  C      -1.230521      3.695462      7.583331
  C      -1.127682      3.646643      6.038788
  N      -2.417319      3.505473      5.391279
  H      -0.656686      1.007627      6.430200
  H      -1.306829     -0.442078      7.205864
  H      -0.666236      1.343013      8.840145
  H      -2.368835      0.839136      8.964791
  H      -0.662350      4.582889      5.686853
  H      -0.479881      2.825081      5.710152
  H      -1.584283      4.697396      7.866563
  H      -0.205300      3.589913      7.992319
  H      -5.132387      4.213092      8.795639
  H      -3.878717      4.825826      7.704680
  H      -3.654457      2.354835      9.505661
  H      -2.853178      3.919624      9.763592
  C      -4.739198     -4.441714      8.736766
  C      -6.031276     -4.093679      7.985010
  C      -5.787459     -3.858845      6.517889
  C      -5.840205     -4.912806      5.593885
  C      -5.620040     -4.692489      4.231392
  C      -5.333202     -3.412710      3.767059
  C      -5.248291     -2.350907      4.681237
  C      -4.959199     -0.996636      4.156537
  O      -5.135839     -0.687804      2.977885
  N      -4.435116     -0.061608      5.074987
  C      -3.329363     -0.369762      5.767325
  C      -5.480582     -2.580465      6.045007
  C      -2.122497      7.860499     -0.107635
  C      -1.934399      8.004596      1.409513
  C      -3.216270      7.766612      2.166028
  C      -4.132706      8.805720      2.379203
  C      -5.356119      8.570728      3.010917
  C      -5.689232      7.289450      3.443870
  C      -4.772199      6.243496      3.269045
  C      -5.179647      4.873359      3.711761
  O      -6.247981      4.374332      3.376179
  N      -4.299370      4.169182      4.531633
  C      -3.073582      4.541073      4.918853
  C      -3.547396      6.487223      2.630437
  C     -10.283632     -2.643162      4.750174
  C      -8.784517     -2.589973      4.423302
  C      -8.382824     -1.270444      3.813557
  C      -8.476604     -1.051714      2.432403
  C      -8.188529      0.197391      1.880023
  C      -7.822940      1.267557      2.699039
  C      -7.692688      1.052320      4.073544
  C      -7.426070      2.173500      5.017638
  O      -8.295723      2.967289      5.346268
  N      -6.151214      2.211016      5.628448
  C      -6.009224      2.951828      6.751176
  C      -7.956088     -0.209895      4.620811
  H      -4.278483     -5.353532      8.330416
  H      -4.004596     -3.626392      8.646225
  H      -4.938159     -4.606517      9.804938
  H      -6.766152     -4.903945      8.101897
  H      -6.480573     -3.190488      8.426705
  H      -6.078592     -5.919150      5.946206
  H      -5.684821     -5.524755      3.529024
  H      -5.186371     -3.207232      2.706794
  H      -2.953900     -1.396140      5.892311
  H      -5.471328     -1.742830      6.745144
  H      -1.175933      8.036670     -0.637466
  H      -2.478208      6.852268     -0.364806
  H      -2.863462      8.581820     -0.480634
  H      -1.167406      7.292624      1.752907
  H      -1.559594      9.014245      1.638022
  H      -3.885967      9.813307      2.036597
  H      -6.057406      9.392804      3.161716
  H      -6.649639      7.086381      3.918924
  H      -2.675294      5.564259      4.874708
  H      -2.850883      5.663815      2.449612
  H     -10.888717     -2.500402      3.843470
  H     -10.558051     -1.851642      5.462599
  H     -10.553365     -3.612558      5.193170
  H      -8.531357     -3.404569      3.727624
  H      -8.202234     -2.764104      5.342011
  H      -8.784333     -1.874059      1.782293
  H      -8.265515      0.345619      0.801665
  H      -7.628812      2.256523      2.282764
  H      -6.860182      3.418663      7.263632
  H      -7.866215     -0.360829      5.700053
  N      -4.064773      1.834998      3.314004
  H      -4.400900      0.944149      2.892730
  H      -4.064480      2.601810      2.637949
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.631338540018
  N      -2.695828      0.696737      6.207075
  Mo     -4.028895      2.086340      5.223607
  N      -4.710710      3.027213      7.116573
  C      -4.231187      3.892496      8.172063
  C      -3.137984      3.205377      8.990263
  N      -2.075372      2.713181      8.137539
  C      -1.588876      1.369829      8.318744
  C      -1.476574      0.609404      6.990165
  C      -1.180261      3.685796      7.559061
  C      -1.101428      3.635042      6.012899
  N      -2.400695      3.494362      5.384567
  H      -0.629792      0.990084      6.402063
  H      -1.268638     -0.454945      7.195812
  H      -0.593877      1.337819      8.811347
  H      -2.293129      0.833604      8.969569
  H      -0.641127      4.571243      5.654198
  H      -0.459094      2.812973      5.674622
  H      -1.528385      4.688521      7.846532
  H      -0.147816      3.580635      7.949600
  H      -5.067059      4.200309      8.823315
  H      -3.827484      4.814208      7.715380
  H      -3.576395      2.347377      9.517646
  H      -2.775499      3.914467      9.761677
  C      -4.823185     -4.373805      8.813258
  C      -6.105377     -4.040456      8.037580
  C      -5.838199     -3.832479      6.570257
  C      -5.883287     -4.901814      5.664023
  C      -5.631368     -4.708094      4.302713
  C      -5.321795     -3.439558      3.822788
  C      -5.247974     -2.362245      4.719548
  C      -4.937420     -1.018423      4.180092
  O      -5.092085     -0.722851      2.995932
  N      -4.416795     -0.076581      5.096336
  C      -3.308708     -0.383508      5.781686
  C      -5.510304     -2.565369      6.081651
  C      -2.250185      7.848232     -0.145438
  C      -2.017305      7.992149      1.365432
  C      -3.276227      7.754013      2.159457
  C      -4.185234      8.793851      2.400135
  C      -5.390222      8.559506      3.065917
  C      -5.712193      7.277879      3.506219
  C      -4.801385      6.231564      3.304604
  C      -5.197643      4.862068      3.757317
  O      -6.275240      4.363250      3.451207
  N      -4.295340      4.156245      4.550885
  C      -3.062926      4.529409      4.919549
  C      -3.594812      6.474633      2.631928
  C     -10.303315     -2.632605      4.558181
  C      -8.792710     -2.586358      4.289492
  C      -8.355946     -1.253483      3.734095
  C      -8.388131     -0.994235      2.357984
  C      -8.059581      0.265819      1.855044
  C      -7.711871      1.306315      2.718284
  C      -7.649922      1.052232      4.090624
  C      -7.404861      2.138850      5.081592
  O      -8.294091      2.891432      5.453002
  N      -6.125499      2.189102      5.678195
  C      -5.970378      2.928897      6.799210
  C      -7.956595     -0.220058      4.589932
  H      -4.358607     -5.293469      8.429700
  H      -4.086399     -3.560865      8.717377
  H      -5.036599     -4.518526      9.881539
  H      -6.840280     -4.849922      8.159509
  H      -6.561270     -3.130170      8.457107
  H      -6.138218     -5.899310      6.029669
  H      -5.687743     -5.552012      3.613740
  H      -5.146259     -3.256833      2.762620
  H      -2.931297     -1.409654      5.903431
  H      -5.504591     -1.715698      6.767066
  H      -1.319585      8.024340     -0.702748
  H      -2.613422      6.840058     -0.392016
  H      -3.001793      8.569565     -0.496331
  H      -1.240348      7.280348      1.685904
  H      -1.636494      9.001930      1.583052
  H      -3.947451      9.801462      2.051341
  H      -6.086073      9.382236      3.236912
  H      -6.659356      7.075219      4.007366
  H      -2.665665      5.552556      4.867457
  H      -2.905137      5.650629      2.428800
  H     -10.871867     -2.456400      3.633920
  H     -10.596784     -1.859255      5.282758
  H     -10.599653     -3.611464      4.961570
  H      -8.521038     -3.383194      3.580392
  H      -8.246455     -2.792173      5.224081
  H      -8.678252     -1.793333      1.671789
  H      -8.087234      0.445078      0.778953
  H      -7.479450      2.301942      2.340166
  H      -6.815894      3.388951      7.326379
  H      -7.918491     -0.401043      5.667622
  N      -4.081563      1.824333      3.328564
  H      -4.404062      0.929655      2.906869
  H      -4.110790      2.595106      2.657899
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.631923909504
  N      -2.679950      0.696935      6.227014
  Mo     -4.011380      2.084981      5.239295
  N      -4.684868      3.024698      7.131639
  C      -4.202618      3.892389      8.182831
  C      -3.101938      3.211113      8.995546
  N      -2.040587      2.720364      8.140762
  C      -1.550119      1.378939      8.323213
  C      -1.452812      0.611747      6.998164
  C      -1.152958      3.692050      7.550830
  C      -1.085297      3.637180      6.003815
  N      -2.388667      3.497468      5.384248
  H      -0.612271      0.986845      6.397091
  H      -1.243989     -0.451643      7.206578
  H      -0.550266      1.351937      8.805857
  H      -2.246139      0.844836      8.984631
  H      -0.625559      4.572301      5.641511
  H      -0.446328      2.813506      5.662775
  H      -1.499203      4.695545      7.838423
  H      -0.116846      3.588701      7.931846
  H      -5.035924      4.196435      8.839010
  H      -3.804419      4.815002      7.722762
  H      -3.534585      2.352673      9.526830
  H      -2.739432      3.923582      9.763919
  C      -4.864753     -4.356179      8.851561
  C      -6.142413     -4.029027      8.065758
  C      -5.864059     -3.826317      6.598583
  C      -5.905644     -4.898418      5.695565
  C      -5.632428     -4.711653      4.337226
  C      -5.306283     -3.447579      3.857013
  C      -5.241055     -2.366037      4.748554
  C      -4.919212     -1.025408      4.204352
  O      -5.058425     -0.735994      3.017752
  N      -4.400483     -0.079243      5.119434
  C      -3.294188     -0.384427      5.803973
  C      -5.523683     -2.561953      6.108328
  C      -2.343636      7.807466     -0.190725
  C      -2.065571      7.958247      1.311676
  C      -3.303397      7.737171      2.143087
  C      -4.193616      8.788374      2.404433
  C      -5.381670      8.570669      3.104809
  C      -5.705416      7.294286      3.559392
  C      -4.812310      6.236960      3.337099
  C      -5.210159      4.873004      3.803790
  O      -6.304739      4.388220      3.537478
  N      -4.291135      4.158722      4.568778
  C      -3.054185      4.532125      4.923863
  C      -3.622393      6.463687      2.630199
  C     -10.317622     -2.636430      4.424252
  C      -8.802594     -2.590578      4.183034
  C      -8.351033     -1.244479      3.675634
  C      -8.352431     -0.948866      2.307428
  C      -8.004980      0.321163      1.846033
  C      -7.662362      1.333549      2.742770
  C      -7.637399      1.046032      4.109692
  C      -7.402065      2.106418      5.134012
  O      -8.307050      2.813804      5.553374
  N      -6.113468      2.183566      5.705477
  C      -5.948882      2.916145      6.829663
  C      -7.970816     -0.234741      4.569173
  H      -4.398206     -5.277327      8.474196
  H      -4.128185     -3.543703      8.756511
  H      -5.084745     -4.496102      9.919047
  H      -6.874173     -4.841339      8.188835
  H      -6.603591     -3.118656      8.479097
  H      -6.171649     -5.892616      6.062089
  H      -5.682352     -5.558017      3.650887
  H      -5.108476     -3.274129      2.798848
  H      -2.917399     -1.410541      5.928471
  H      -5.521783     -1.709058      6.789763
  H      -1.428027      7.971135     -0.775814
  H      -2.723446      6.801372     -0.420087
  H      -3.098343      8.533834     -0.523894
  H      -1.286371      7.241051      1.614066
  H      -1.669517      8.965695      1.511868
  H      -3.954273      9.791492      2.044071
  H      -6.063097      9.402063      3.291028
  H      -6.641083      7.104818      4.086616
  H      -2.657549      5.555266      4.867043
  H      -2.947944      5.631188      2.411053
  H     -10.868826     -2.429496      3.495838
  H     -10.619690     -1.883388      5.166300
  H     -10.626318     -3.625141      4.792724
  H      -8.522417     -3.366797      3.454629
  H      -8.273564     -2.828475      5.119684
  H      -8.633034     -1.727111      1.593790
  H      -8.009611      0.529021      0.774682
  H      -7.410913      2.336087      2.397413
  H      -6.790808      3.367444      7.369891
  H      -7.961221     -0.442268      5.642504
  N      -4.083934      1.822493      3.344075
  H      -4.385234      0.921796      2.921760
  H      -4.138840      2.595229      2.677389
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.632497754324
  N      -2.672689      0.697515      6.242450
  Mo     -4.008781      2.082585      5.255888
  N      -4.657623      3.023821      7.155426
  C      -4.165300      3.895160      8.198917
  C      -3.051035      3.221200      8.999429
  N      -1.999432      2.729506      8.133595
  C      -1.504950      1.389236      8.314806
  C      -1.432423      0.614785      6.992847
  C      -1.121804      3.699344      7.526298
  C      -1.076868      3.639479      5.978245
  N      -2.389347      3.499765      5.378540
  H      -0.602124      0.984582      6.373985
  H      -1.221069     -0.447821      7.202944
  H      -0.496544      1.366054      8.779419
  H      -2.188305      0.858533      8.992030
  H      -0.620716      4.572871      5.607015
  H      -0.443917      2.813689      5.630754
  H      -1.463570      4.703985      7.815744
  H      -0.079928      3.597019      7.891674
  H      -4.991294      4.196699      8.865345
  H      -3.776913      4.818202      7.731260
  H      -3.474267      2.364006      9.540299
  H      -2.681171      3.938563      9.759963
  C      -4.922371     -4.320769      8.897414
  C      -6.191791     -3.997812      8.096212
  C      -5.898096     -3.808676      6.630225
  C      -5.936015     -4.888221      5.735512
  C      -5.643740     -4.714870      4.379132
  C      -5.303137     -3.457002      3.892508
  C      -5.243212     -2.368354      4.775227
  C      -4.910654     -1.033757      4.223189
  O      -5.036699     -0.753964      3.033241
  N      -4.396414     -0.082737      5.137590
  C      -3.287248     -0.385313      5.822484
  C      -5.543884     -2.550469      6.133387
  C      -2.435067      7.751772     -0.225894
  C      -2.115878      7.909637      1.267700
  C      -3.334971      7.712026      2.132369
  C      -4.201650      8.778477      2.411291
  C      -5.373545      8.583069      3.145199
  C      -5.704403      7.314070      3.615757
  C      -4.834414      6.241515      3.374492
  C      -5.238398      4.885638      3.858828
  O      -6.348847      4.417258      3.629771
  N      -4.303447      4.158830      4.591310
  C      -3.062867      4.532875      4.924890
  C      -3.660420      6.446059      2.634794
  C     -10.308545     -2.653529      4.265115
  C      -8.788405     -2.597923      4.058823
  C      -8.327236     -1.234755      3.610823
  C      -8.288898     -0.892958      2.253819
  C      -7.922255      0.390041      1.846597
  C      -7.593929      1.367519      2.786714
  C      -7.613403      1.034674      4.143717
  C      -7.394471      2.054922      5.213119
  O      -8.317152      2.704167      5.686147
  N      -6.097849      2.164362      5.754998
  C      -5.924589      2.901105      6.876370
  C      -7.974013     -0.256867      4.549444
  H      -4.455384     -5.246648      8.531954
  H      -4.182582     -3.511143      8.802223
  H      -5.152984     -4.450769      9.963998
  H      -6.925020     -4.808803      8.219912
  H      -6.655888     -3.083371      8.497328
  H      -6.214024     -5.877313      6.107182
  H      -5.690463     -5.566786      3.699282
  H      -5.090367     -3.294933      2.835264
  H      -2.907979     -1.410633      5.947132
  H      -5.543675     -1.690955      6.806794
  H      -1.532879      7.898199     -0.836117
  H      -2.834658      6.749308     -0.437473
  H      -3.188245      8.486316     -0.544651
  H      -1.339013      7.183814      1.555473
  H      -1.700857      8.912947      1.449850
  H      -3.956088      9.775898      2.039116
  H      -6.036550      9.426141      3.345465
  H      -6.628309      7.142514      4.169344
  H      -2.668493      5.556463      4.859705
  H      -3.003582      5.602380      2.404375
  H     -10.839768     -2.414230      3.332624
  H     -10.627773     -1.927506      5.026792
  H     -10.623897     -3.655031      4.591359
  H      -8.491160     -3.346936      3.308892
  H      -8.279743     -2.869975      4.997685
  H      -8.551972     -1.644757      1.505771
  H      -7.897748      0.634955      0.783198
  H      -7.325695      2.379464      2.483132
  H      -6.762934      3.338850      7.432724
  H      -7.998586     -0.500179      5.614935
  N      -4.107787      1.822671      3.361988
  H      -4.402738      0.919412      2.940580
  H      -4.187509      2.597501      2.700457
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.633139302608
  N      -2.667076      0.706167      6.254269
  Mo     -4.007951      2.090581      5.271250
  N      -4.644922      3.023131      7.176566
  C      -4.146152      3.897056      8.214879
  C      -3.020636      3.229676      9.005867
  N      -1.973753      2.741992      8.132640
  C      -1.472673      1.403113      8.309475
  C      -1.417029      0.625495      6.988494
  C      -1.105749      3.714078      7.515987
  C      -1.075727      3.652594      5.967623
  N      -2.393863      3.513332      5.381313
  H      -0.595197      0.992922      6.356690
  H      -1.201843     -0.436616      7.198118
  H      -0.457784      1.384537      8.759871
  H      -2.144959      0.872038      8.997407
  H      -0.621249      4.585007      5.591776
  H      -0.446426      2.825820      5.615706
  H      -1.447891      4.718095      7.807672
  H      -0.060290      3.614786      7.872122
  H      -4.966596      4.194068      8.890149
  H      -3.767665      4.822182      7.743169
  H      -3.435388      2.371589      9.552043
  H      -2.648329      3.950498      9.762191
  C      -4.957570     -4.295396      8.922082
  C      -6.218715     -3.980403      8.104266
  C      -5.908862     -3.797259      6.641180
  C      -5.938210     -4.879603      5.748839
  C      -5.631672     -4.709955      4.394816
  C      -5.286613     -3.453168      3.907832
  C      -5.234933     -2.362371      4.788166
  C      -4.900350     -1.029023      4.235184
  O      -5.027721     -0.749943      3.045227
  N      -4.389206     -0.078336      5.152037
  C      -3.279418     -0.378432      5.833757
  C      -5.548027     -2.540784      6.144520
  C      -2.495916      7.662305     -0.259989
  C      -2.142881      7.838632      1.224134
  C      -3.347991      7.679480      2.116274
  C      -4.185653      8.768155      2.398562
  C      -5.344837      8.607859      3.161786
  C      -5.691534      7.352631      3.657949
  C      -4.850510      6.257992      3.411946
  C      -5.269159      4.916006      3.922745
  O      -6.397903      4.472459      3.736624
  N      -4.321232      4.169656      4.618609
  C      -3.076395      4.545462      4.939146
  C      -3.689150      6.427510      2.643415
  C     -10.304735     -2.678411      4.148384
  C      -8.783112     -2.609018      3.953180
  C      -8.323468     -1.228967      3.560790
  C      -8.264071     -0.840316      2.216285
  C      -7.888399      0.455371      1.859917
  C      -7.565428      1.396114      2.839284
  C      -7.610098      1.016731      4.184169
  C      -7.397067      1.995161      5.293619
  O      -8.333059      2.574003      5.829620
  N      -6.089708      2.154433      5.790273
  C      -5.912991      2.888410      6.914044
  C      -7.988334     -0.284853      4.538577
  H      -4.483681     -5.221542      8.565657
  H      -4.219126     -3.483518      8.831801
  H      -5.200315     -4.421460      9.986560
  H      -6.950073     -4.793960      8.224015
  H      -6.691418     -3.065776      8.495252
  H      -6.222186     -5.867275      6.120152
  H      -5.672756     -5.563860      3.716831
  H      -5.064748     -3.294225      2.851946
  H      -2.898030     -1.403040      5.958110
  H      -5.553917     -1.678390      6.814606
  H      -1.604230      7.781472     -0.891586
  H      -2.918434      6.664065     -0.446602
  H      -3.241902      8.405944     -0.575186
  H      -1.374421      7.102495      1.508736
  H      -1.704385      8.836448      1.380525
  H      -3.926703      9.754919      2.007112
  H      -5.984942      9.467743      3.365735
  H      -6.605940      7.209517      4.235001
  H      -2.685647      5.570381      4.872742
  H      -3.053321      5.567483      2.413911
  H     -10.831772     -2.405728      3.222496
  H     -10.630788     -1.982991      4.935569
  H     -10.618152     -3.692879      4.434492
  H      -8.478368     -3.327648      3.176688
  H      -8.279000     -2.916058      4.883451
  H      -8.515530     -1.564883      1.437847
  H      -7.850058      0.738162      0.806202
  H      -7.288594      2.417234      2.575160
  H      -6.748996      3.309253      7.486205
  H      -8.032369     -0.564333      5.594303
  N      -4.125225      1.838522      3.377786
  H      -4.407852      0.930571      2.956666
  H      -4.225377      2.614762      2.720774
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.633856268088
  N      -2.664460      0.718445      6.278663
  Mo     -4.006468      2.102533      5.295010
  N      -4.635976      3.028519      7.204593
  C      -4.130392      3.909535      8.234175
  C      -2.995698      3.250643      9.019244
  N      -1.952867      2.762830      8.142306
  C      -1.449020      1.424490      8.319116
  C      -1.407544      0.639545      7.001578
  C      -1.090979      3.734176      7.516073
  C      -1.072254      3.666276      5.967991
  N      -2.394893      3.527465      5.393129
  H      -0.590950      1.001043      6.359749
  H      -1.191644     -0.421832      7.214272
  H      -0.429073      1.409246      8.757815
  H      -2.113503      0.896779      9.016984
  H      -0.617657      4.595657      5.584690
  H      -0.447070      2.836753      5.615827
  H      -1.433178      4.738666      7.805973
  H      -0.043307      3.637833      7.866625
  H      -4.945178      4.205464      8.916777
  H      -3.761576      4.834839      7.755491
  H      -3.403203      2.394392      9.573737
  H      -2.621424      3.977614      9.768709
  C      -4.987813     -4.297593      8.927824
  C      -6.239548     -3.983218      8.095295
  C      -5.913291     -3.794575      6.637202
  C      -5.931606     -4.873183      5.739645
  C      -5.613365     -4.696878      4.389350
  C      -5.268911     -3.436737      3.910463
  C      -5.227051     -2.349989      4.796762
  C      -4.894011     -1.013825      4.251684
  O      -5.023817     -0.727938      3.062959
  N      -4.384307     -0.068579      5.173656
  C      -3.274814     -0.367460      5.857787
  C      -5.549358     -2.535541      6.149976
  C      -2.577681      7.552929     -0.312762
  C      -2.179613      7.749850      1.157347
  C      -3.362755      7.635440      2.084897
  C      -4.166227      8.748137      2.371937
  C      -5.306306      8.627857      3.171193
  C      -5.667414      7.389798      3.698963
  C      -4.859897      6.271482      3.448031
  C      -5.292514      4.945729      3.990241
  O      -6.440472      4.533042      3.860304
  N      -4.333215      4.180531      4.651649
  C      -3.086213      4.558200      4.959544
  C      -3.717813      6.400919      2.643368
  C     -10.304022     -2.690094      4.030322
  C      -8.780683     -2.609673      3.851619
  C      -8.318477     -1.215178      3.517455
  C      -8.233049     -0.777923      2.188346
  C      -7.846895      0.528792      1.886483
  C      -7.533667      1.429900      2.906340
  C      -7.607350      1.001652      4.235467
  C      -7.398812      1.932337      5.384564
  O      -8.343263      2.431272      5.984271
  N      -6.085105      2.148550      5.834171
  C      -5.904679      2.881176      6.959194
  C      -8.002909     -0.308271      4.534278
  H      -4.506653     -5.221152      8.574461
  H      -4.250656     -3.483220      8.849143
  H      -5.243449     -4.427684      9.988766
  H      -6.970390     -4.798945      8.203466
  H      -6.720257     -3.071046      8.482386
  H      -6.217137     -5.863108      6.103590
  H      -5.647193     -5.548155      3.707650
  H      -5.041210     -3.271406      2.857110
  H      -2.893582     -1.391739      5.985009
  H      -5.563297     -1.675564      6.823035
  H      -1.702055      7.640999     -0.971397
  H      -3.025914      6.560614     -0.468761
  H      -3.316401      8.306496     -0.621559
  H      -1.420067      7.002209      1.435886
  H      -1.714018      8.740003      1.281205
  H      -3.895618      9.721682      1.956161
  H      -5.919799      9.505869      3.379480
  H      -6.567286      7.278957      4.305052
  H      -2.699308      5.584348      4.891577
  H      -3.107784      5.522683      2.413432
  H     -10.823520     -2.382604      3.111185
  H     -10.638345     -2.026479      4.841234
  H     -10.617508     -3.715481      4.274134
  H      -8.467031     -3.297560      3.050948
  H      -8.284370     -2.951746      4.773463
  H      -8.470461     -1.472723      1.379199
  H      -7.790841      0.850600      0.844910
  H      -7.246467      2.458397      2.684347
  H      -6.737241      3.290427      7.544136
  H      -8.070556     -0.624757      5.578023
  N      -4.130965      1.854235      3.401661
  H      -4.407471      0.941411      2.984827
  H      -4.240249      2.628270      2.743380
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.634601224301
  N      -2.658295      0.730695      6.302828
  Mo     -4.000695      2.114909      5.318596
  N      -4.626540      3.033108      7.233733
  C      -4.116148      3.922232      8.254714
  C      -2.973699      3.271552      9.035367
  N      -1.934078      2.783031      8.155728
  C      -1.428719      1.445070      8.333193
  C      -1.397151      0.653436      7.018871
  C      -1.076443      3.754118      7.522795
  C      -1.065715      3.680575      5.975419
  N      -2.391477      3.540638      5.409549
  H      -0.583517      1.010301      6.370935
  H      -1.181414     -0.407274      7.235193
  H      -0.404949      1.431829      8.762704
  H      -2.087709      0.920988      9.038759
  H      -0.611941      4.607510      5.585149
  H      -0.443106      2.849053      5.623993
  H      -1.420103      4.758579      7.810760
  H      -0.027427      3.661370      7.870247
  H      -4.926573      4.217793      8.942823
  H      -3.756930      4.847549      7.769282
  H      -3.375036      2.417331      9.597347
  H      -2.597974      4.004216      9.778394
  C      -5.019098     -4.297494      8.925547
  C      -6.260440     -3.981011      8.078528
  C      -5.917055     -3.787103      6.625913
  C      -5.924838     -4.862039      5.723575
  C      -5.593726     -4.680366      4.377602
  C      -5.247491     -3.417736      3.906492
  C      -5.214660     -2.334850      4.799111
  C      -4.880086     -0.996024      4.264412
  O      -5.009390     -0.701552      3.076511
  N      -4.372753     -0.058604      5.192377
  C      -3.264390     -0.356118      5.879555
  C      -5.548103     -2.526564      6.148265
  C      -2.662908      7.442879     -0.364628
  C      -2.221751      7.662687      1.089809
  C      -3.380997      7.591021      2.050682
  C      -4.154548      8.724256      2.337936
  C      -5.274331      8.641347      3.170271
  C      -5.644765      7.421294      3.731427
  C      -4.866379      6.282833      3.480885
  C      -5.309136      4.973677      4.056152
  O      -6.471728      4.590857      3.980598
  N      -4.340398      4.190942      4.685904
  C      -3.091417      4.569866      4.985462
  C      -3.744516      6.374866      2.643073
  C     -10.315153     -2.689790      3.919825
  C      -8.790358     -2.607683      3.756344
  C      -8.317635     -1.203436      3.478678
  C      -8.205988     -0.717795      2.167560
  C      -7.804089      0.596184      1.920536
  C      -7.497081      1.455032      2.978828
  C      -7.600330      0.978362      4.289279
  C      -7.392104      1.858475      5.474450
  O      -8.337503      2.265543      6.140267
  N      -6.076087      2.140312      5.874843
  C      -5.895057      2.870208      7.002991
  C      -8.015727     -0.336367      4.531897
  H      -4.531751     -5.219219      8.576344
  H      -4.282087     -3.481831      8.858179
  H      -5.287976     -4.430780      9.982738
  H      -6.993454     -4.796372      8.173326
  H      -6.746629     -3.070116      8.461590
  H      -6.212133     -5.854036      6.080193
  H      -5.620220     -5.529481      3.692979
  H      -5.012542     -3.245704      2.856280
  H      -2.882829     -1.379924      6.009004
  H      -5.568647     -1.669235      6.824273
  H      -1.804177      7.501257     -1.048193
  H      -3.132847      6.456203     -0.488687
  H      -3.395695      8.203729     -0.669510
  H      -1.469493      6.906377      1.364479
  H      -1.733068      8.645415      1.179110
  H      -3.877193      9.684185      1.896104
  H      -5.864771      9.534851      3.378898
  H      -6.529115      7.339787      4.364214
  H      -2.708226      5.597423      4.919392
  H      -3.157938      5.480363      2.415883
  H     -10.825981     -2.345737      3.009085
  H     -10.653608     -2.056355      4.752841
  H     -10.633458     -3.722480      4.122344
  H      -8.472680     -3.266958      2.933405
  H      -8.302204     -2.985042      4.668821
  H      -8.434034     -1.380371      1.329538
  H      -7.729912      0.956684      0.893091
  H      -7.195729      2.487644      2.798906
  H      -6.725944      3.265716      7.599117
  H      -8.108428     -0.689273      5.561948
  N      -4.125639      1.873349      3.425418
  H      -4.397387      0.956068      3.012374
  H      -4.238879      2.644827      2.764661
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.635339986141
  N      -2.656204      0.743806      6.332657
  Mo     -3.996137      2.128640      5.345235
  N      -4.617152      3.047170      7.266218
  C      -4.100327      3.947097      8.274756
  C      -2.952636      3.303438      9.053087
  N      -1.917678      2.808058      8.171912
  C      -1.415438      1.469816      8.354384
  C      -1.392811      0.668064      7.045610
  C      -1.060717      3.775037      7.530712
  C      -1.056461      3.691473      5.984469
  N      -2.385059      3.549778      5.426852
  H      -0.579997      1.018209      6.393238
  H      -1.179977     -0.391545      7.268796
  H      -0.388641      1.456168      8.776394
  H      -2.071603      0.953165      9.067826
  H      -0.603207      4.614374      5.584066
  H      -0.437321      2.856248      5.636118
  H      -1.404198      4.780827      7.813763
  H      -0.010836      3.685074      7.875977
  H      -4.906259      4.247681      8.966216
  H      -3.748031      4.869281      7.778959
  H      -3.350215      2.454216      9.624963
  H      -2.572794      4.042480      9.787326
  C      -5.037282     -4.328367      8.908390
  C      -6.272639     -3.999376      8.058260
  C      -5.921038     -3.788865      6.610245
  C      -5.924438     -4.854286      5.697192
  C      -5.586611     -4.660536      4.355414
  C      -5.238033     -3.393893      3.897795
  C      -5.209539     -2.319285      4.802591
  C      -4.873715     -0.975058      4.284087
  O      -5.003079     -0.668729      3.097506
  N      -4.365708     -0.047082      5.216649
  C      -3.258589     -0.343349      5.908339
  C      -5.548882     -2.524202      6.147521
  C      -2.734009      7.326589     -0.410360
  C      -2.263224      7.578370      1.029259
  C      -3.403722      7.543136      2.013503
  C      -4.160665      8.690172      2.288167
  C      -5.264647      8.638665      3.143243
  C      -5.636676      7.436991      3.740314
  C      -4.874554      6.285349      3.503216
  C      -5.320871      4.993238      4.114194
  O      -6.491771      4.632627      4.087980
  N      -4.342081      4.199477      4.718197
  C      -3.091071      4.577777      5.009467
  C      -3.767793      6.346072      2.642863
  C     -10.318598     -2.676836      3.814490
  C      -8.793152     -2.592906      3.666398
  C      -8.312175     -1.179842      3.445693
  C      -8.180164     -0.642814      2.156557
  C      -7.768904      0.678163      1.966397
  C      -7.467328      1.491820      3.061298
  C      -7.594250      0.964736      4.349684
  C      -7.383904      1.791347      5.567730
  O      -8.319541      2.098924      6.299563
  N      -6.070763      2.143296      5.918728
  C      -5.885759      2.870265      7.049118
  C      -8.023875     -0.354172      4.534487
  H      -4.547887     -5.246426      8.553380
  H      -4.299314     -3.513105      8.853990
  H      -5.312613     -4.472642      9.962319
  H      -7.009263     -4.812878      8.136432
  H      -6.758945     -3.091846      8.448524
  H      -6.211867     -5.850204      6.042175
  H      -5.608937     -5.503749      3.663656
  H      -4.997479     -3.210103      2.851341
  H      -2.878024     -1.366950      6.041563
  H      -5.571745     -1.674092      6.832039
  H      -1.887852      7.359288     -1.110732
  H      -3.215788      6.342343     -0.501541
  H      -3.464571      8.086955     -0.721097
  H      -1.513679      6.821512      1.309195
  H      -1.762469      8.557376      1.083699
  H      -3.883578      9.636439      1.818126
  H      -5.842131      9.542697      3.341751
  H      -6.509203      7.378812      4.391612
  H      -2.709799      5.606178      4.944598
  H      -3.195266      5.439764      2.428098
  H     -10.820666     -2.297314      2.913382
  H     -10.662360     -2.074442      4.667877
  H     -10.640394     -3.715373      3.975811
  H      -8.470845     -3.222586      2.822463
  H      -8.312418     -3.003089      4.569309
  H      -8.400720     -1.270885      1.290688
  H      -7.681430      1.079351      0.955531
  H      -7.156833      2.527904      2.924145
  H      -6.714726      3.257116      7.653342
  H      -8.136067     -0.745183      5.548778
  N      -4.111515      1.890406      3.452184
  H      -4.379521      0.968095      3.044746
  H      -4.221678      2.656347      2.784395
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.636121187998
  N      -2.651340      0.754351      6.355430
  Mo     -3.988244      2.138548      5.362168
  N      -4.604369      3.056313      7.286827
  C      -4.086282      3.965295      8.285853
  C      -2.932720      3.330162      9.062761
  N      -1.900952      2.829941      8.180427
  C      -1.399141      1.492140      8.367627
  C      -1.385107      0.681398      7.064113
  C      -1.046189      3.793845      7.531485
  C      -1.048182      3.702352      5.985829
  N      -2.379524      3.559276      5.435592
  H      -0.574662      1.025907      6.405533
  H      -1.173076     -0.377072      7.293386
  H      -0.369429      1.480190      8.782534
  H      -2.051013      0.980843      9.088825
  H      -0.595239      4.622193      5.578056
  H      -0.431910      2.864069      5.639427
  H      -1.389412      4.800826      7.810861
  H       0.004872      3.706071      7.873693
  H      -4.889835      4.267585      8.979439
  H      -3.740658      4.885544      7.781845
  H      -3.325937      2.484614      9.643036
  H      -2.550693      4.075327      9.789659
  C      -5.070817     -4.331643      8.905832
  C      -6.297427     -3.997535      8.045418
  C      -5.931381     -3.782471      6.601174
  C      -5.928946     -4.844807      5.684563
  C      -5.577465     -4.648064      4.346577
  C      -5.221448     -3.381062      3.895809
  C      -5.199148     -2.309140      4.804220
  C      -4.857718     -0.963390      4.292990
  O      -4.980548     -0.653401      3.106181
  N      -4.353692     -0.039388      5.229747
  C      -3.249696     -0.333956      5.928117
  C      -5.551083     -2.517312      6.145657
  C      -2.802443      7.242734     -0.442785
  C      -2.301987      7.515773      0.982875
  C      -3.423837      7.510360      1.988877
  C      -4.162780      8.670296      2.258637
  C      -5.250286      8.645761      3.135823
  C      -5.624024      7.458591      3.760159
  C      -4.879680      6.294304      3.527693
  C      -5.329536      5.016884      4.166352
  O      -6.507847      4.682074      4.189717
  N      -4.343815      4.208993      4.741644
  C      -3.091248      4.586690      5.025071
  C      -3.788973      6.328349      2.645476
  C     -10.333451     -2.668036      3.720482
  C      -8.806775     -2.588832      3.583972
  C      -8.315084     -1.172543      3.414529
  C      -8.161754     -0.594098      2.145880
  C      -7.732214      0.727303      2.004773
  C      -7.426652      1.497503      3.129358
  C      -7.579158      0.930360      4.398309
  C      -7.358104      1.708072      5.644782
  O      -8.274214      1.924878      6.433060
  N      -6.055335      2.132288      5.950732
  C      -5.871779      2.860716      7.081143
  C      -8.034974     -0.385685      4.533584
  H      -4.579264     -5.249349      8.552712
  H      -4.331238     -3.517290      8.860600
  H      -5.356112     -4.478683      9.956768
  H      -7.036702     -4.809717      8.113174
  H      -6.785590     -3.090324      8.434253
  H      -6.222418     -5.841182      6.023314
  H      -5.595373     -5.489431      3.652363
  H      -4.970655     -3.194296      2.852232
  H      -2.869223     -1.357226      6.064455
  H      -5.577179     -1.668981      6.832427
  H      -1.969398      7.254274     -1.159446
  H      -3.295534      6.261921     -0.507094
  H      -3.531279      8.004754     -0.753709
  H      -1.555000      6.756337      1.262808
  H      -1.790320      8.490269      1.009704
  H      -3.884571      9.605624      1.767659
  H      -5.813409      9.559672      3.330648
  H      -6.484109      7.420792      4.429313
  H      -2.711964      5.616017      4.961100
  H      -3.230139      5.412094      2.436754
  H     -10.827848     -2.255447      2.829614
  H     -10.678664     -2.092414      4.591604
  H     -10.662308     -3.709423      3.845227
  H      -8.482987     -3.191891      2.721281
  H      -8.333328     -3.030742      4.475531
  H      -8.379218     -1.190373      1.256890
  H      -7.630125      1.161753      1.009049
  H      -7.097928      2.532171      3.029409
  H      -6.701316      3.231163      7.694744
  H      -8.165637     -0.807566      5.532945
  N      -4.098768      1.904579      3.468200
  H      -4.360037      0.979653      3.061500
  H      -4.210333      2.668657      2.798620
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.636974606197
  N      -2.648655      0.756654      6.354507
  Mo     -3.978023      2.139432      5.350959
  N      -4.584648      3.074211      7.281846
  C      -4.072179      3.993607      8.269140
  C      -2.918039      3.363618      9.050278
  N      -1.891530      2.848480      8.167078
  C      -1.397267      1.510830      8.366086
  C      -1.385643      0.689325      7.070040
  C      -1.033146      3.804796      7.511615
  C      -1.035950      3.701751      5.966492
  N      -2.369047      3.552401      5.418548
  H      -0.574121      1.031039      6.409903
  H      -1.176516     -0.367322      7.310294
  H      -0.366822      1.495948      8.779994
  H      -2.049665      1.008159      9.093343
  H      -0.585497      4.618701      5.549926
  H      -0.421571      2.859220      5.624024
  H      -1.375100      4.814397      7.784313
  H       0.018520      3.718459      7.851935
  H      -4.878169      4.304903      8.956035
  H      -3.724693      4.906902      7.752898
  H      -3.312523      2.524299      9.638636
  H      -2.528688      4.112257      9.769725
  C      -5.107011     -4.313737      8.913204
  C      -6.331501     -3.975267      8.052967
  C      -5.959215     -3.766818      6.605102
  C      -5.961735     -4.834946      5.696501
  C      -5.596919     -4.652361      4.358612
  C      -5.221230     -3.393878      3.900962
  C      -5.197359     -2.313911      4.798813
  C      -4.838560     -0.970932      4.282778
  O      -4.939364     -0.672804      3.091546
  N      -4.339861     -0.041372      5.214726
  C      -3.241753     -0.332275      5.923279
  C      -5.564915     -2.507332      6.139719
  C      -2.787925      7.273691     -0.435978
  C      -2.297603      7.553405      0.991818
  C      -3.423351      7.533402      1.993788
  C      -4.178710      8.685042      2.258385
  C      -5.270044      8.649777      3.129117
  C      -5.633172      7.458525      3.752901
  C      -4.872881      6.302097      3.525444
  C      -5.320622      5.026939      4.165676
  O      -6.501014      4.703210      4.212699
  N      -4.332334      4.214246      4.728538
  C      -3.078483      4.582765      5.011479
  C      -3.777167      6.348179      2.650137
  C     -10.367138     -2.688837      3.669953
  C      -8.839647     -2.623239      3.543225
  C      -8.337739     -1.208490      3.409631
  C      -8.174924     -0.597934      2.160548
  C      -7.728177      0.720699      2.055102
  C      -7.406883      1.453756      3.196553
  C      -7.574337      0.858434      4.452231
  C      -7.327474      1.599650      5.714791
  O      -8.200801      1.737837      6.567243
  N      -6.036493      2.111830      5.956956
  C      -5.850616      2.851232      7.079206
  C      -8.056053     -0.452335      4.553183
  H      -4.620621     -5.235717      8.562943
  H      -4.363323     -3.503545      8.864480
  H      -5.392020     -4.455598      9.965194
  H      -7.076372     -4.782837      8.122053
  H      -6.811291     -3.063515      8.441972
  H      -6.267070     -5.826359      6.040537
  H      -5.616121     -5.498951      3.670496
  H      -4.954217     -3.220670      2.857853
  H      -2.860137     -1.355218      6.061262
  H      -5.584792     -1.653818      6.821215
  H      -1.950590      7.295863     -1.147694
  H      -3.268488      6.286510     -0.500771
  H      -3.525376      8.025723     -0.751364
  H      -1.542302      6.803099      1.274528
  H      -1.800884      8.535360      1.021822
  H      -3.910365      9.624260      1.768299
  H      -5.844661      9.558016      3.318644
  H      -6.496649      7.407169      4.417356
  H      -2.695296      5.611809      4.953106
  H      -3.207284      5.437526      2.444090
  H     -10.852669     -2.253448      2.784239
  H     -10.712876     -2.127820      4.550238
  H     -10.706467     -3.729754      3.771300
  H      -8.515794     -3.209491      2.669334
  H      -8.373281     -3.082939      4.429286
  H      -8.399735     -1.168857      1.255624
  H      -7.618185      1.180177      1.070802
  H      -7.055740      2.482461      3.123290
  H      -6.686136      3.198718      7.699515
  H      -8.192650     -0.896500      5.541516
  N      -4.061116      1.909712      3.453827
  H      -4.318096      0.989634      3.038430
  H      -4.159747      2.674363      2.783608
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.637835319365
  N      -2.642278      0.763033      6.372996
  Mo     -3.971798      2.144405      5.368517
  N      -4.567046      3.079342      7.302869
  C      -4.052078      4.006114      8.280747
  C      -2.890113      3.384333      9.057655
  N      -1.868230      2.865274      8.171575
  C      -1.373719      1.527219      8.371253
  C      -1.374019      0.698744      7.079491
  C      -1.014632      3.817448      7.505222
  C      -1.028526      3.707549      5.960223
  N      -2.366334      3.559579      5.422406
  H      -0.567812      1.034278      6.409660
  H      -1.164253     -0.357191      7.323108
  H      -0.339746      1.514326      8.776424
  H      -2.019221      1.028002      9.106987
  H      -0.578367      4.621792      5.537441
  H      -0.418770      2.862476      5.616410
  H      -1.353107      4.828900      7.775474
  H       0.039674      3.730952      7.837938
  H      -4.853941      4.317576      8.972209
  H      -3.710666      4.917512      7.757029
  H      -3.277812      2.548296      9.655360
  H      -2.497378      4.139150      9.768869
  C      -5.151596     -4.303910      8.918520
  C      -6.367007     -3.964547      8.045057
  C      -5.977746     -3.758594      6.601817
  C      -5.974873     -4.826676      5.693098
  C      -5.594148     -4.644561      4.358879
  C      -5.209429     -3.386961      3.906646
  C      -5.190901     -2.308249      4.804584
  C      -4.824393     -0.967139      4.290302
  O      -4.924624     -0.666107      3.100611
  N      -4.329453     -0.037618      5.227456
  C      -3.233143     -0.327672      5.937961
  C      -5.572443     -2.500424      6.141723
  C      -2.850705      7.190082     -0.451575
  C      -2.345383      7.497963      0.965213
  C      -3.461447      7.497984      1.978829
  C      -4.212052      8.656265      2.228979
  C      -5.293865      8.640290      3.112646
  C      -5.651912      7.461488      3.763394
  C      -4.896285      6.298898      3.549331
  C      -5.337244      5.038113      4.220878
  O      -6.517333      4.718829      4.301877
  N      -4.336429      4.220290      4.754162
  C      -3.080815      4.590913      5.024262
  C      -3.810421      6.326043      2.660953
  C     -10.373458     -2.647715      3.574502
  C      -8.843695     -2.598215      3.462137
  C      -8.324148     -1.187139      3.376315
  C      -8.135555     -0.542771      2.147847
  C      -7.664551      0.770335      2.087495
  C      -7.337387      1.459888      3.253996
  C      -7.532537      0.830825      4.490133
  C      -7.277193      1.519050      5.780960
  O      -8.119077      1.562917      6.674785
  N      -6.012710      2.097527      5.995891
  C      -5.830496      2.838732      7.115432
  C      -8.047386     -0.470171      4.545638
  H      -4.664068     -5.227106      8.572448
  H      -4.405547     -3.494989      8.877183
  H      -5.447107     -4.445038      9.967796
  H      -7.112365     -4.772222      8.107745
  H      -6.850422     -3.052084      8.428265
  H      -6.289883     -5.816416      6.033292
  H      -5.609945     -5.490172      3.669353
  H      -4.930757     -3.215856      2.866033
  H      -2.850242     -1.350300      6.074727
  H      -5.597865     -1.646447      6.822761
  H      -2.021082      7.198210     -1.172764
  H      -3.331677      6.201562     -0.491086
  H      -3.592135      7.935461     -0.773821
  H      -1.587045      6.753270      1.254898
  H      -1.848838      8.480593      0.971592
  H      -3.946632      9.585187      1.717912
  H      -5.863845      9.553703      3.291199
  H      -6.507619      7.425348      4.438649
  H      -2.700752      5.620943      4.964553
  H      -3.242122      5.411611      2.467168
  H     -10.846584     -2.179572      2.698609
  H     -10.719393     -2.108946      4.468654
  H     -10.727876     -3.686584      3.641271
  H      -8.518706     -3.161569      2.573534
  H      -8.391176     -3.090953      4.337409
  H      -8.358142     -1.082201      1.223215
  H      -7.537652      1.257347      1.118435
  H      -6.964897      2.483796      3.216914
  H      -6.665284      3.172649      7.744385
  H      -8.203934     -0.938690      5.519182
  N      -4.062664      1.918104      3.470386
  H      -4.309014      0.996386      3.053388
  H      -4.165056      2.683581      2.801596
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.638582046002
  N      -2.618891      0.766473      6.388899
  Mo     -3.947671      2.139314      5.374177
  N      -4.549533      3.069412      7.309472
  C      -4.042910      4.010465      8.279089
  C      -2.875655      3.405228      9.061996
  N      -1.852436      2.883343      8.180898
  C      -1.357226      1.546154      8.387345
  C      -1.353024      0.710234      7.100121
  C      -1.000173      3.833284      7.509747
  C      -1.014657      3.718426      5.965039
  N      -2.352353      3.563366      5.429510
  H      -0.545588      1.043146      6.431052
  H      -1.140569     -0.343804      7.350366
  H      -0.324020      1.536920      8.794299
  H      -2.003077      1.050146      9.124623
  H      -0.568408      4.632922      5.538853
  H      -0.401700      2.875220      5.623981
  H      -1.339724      4.845422      7.775133
  H       0.054112      3.749259      7.843541
  H      -4.846302      4.321807      8.968728
  H      -3.708410      4.919994      7.748114
  H      -3.257631      2.573790      9.669748
  H      -2.486532      4.170483      9.763545
  C      -5.191931     -4.273671      8.918091
  C      -6.392286     -3.918812      8.028971
  C      -5.986139     -3.730520      6.590518
  C      -5.993468     -4.803432      5.686856
  C      -5.598874     -4.633656      4.355402
  C      -5.189819     -3.383986      3.901962
  C      -5.159034     -2.303775      4.796795
  C      -4.773968     -0.971420      4.279738
  O      -4.864543     -0.672046      3.089042
  N      -4.287587     -0.040512      5.221462
  C      -3.197761     -0.327404      5.943373
  C      -5.554930     -2.482929      6.130326
  C      -2.889324      7.132044     -0.457314
  C      -2.381419      7.464060      0.953180
  C      -3.494357      7.470468      1.970272
  C      -4.252770      8.626177      2.205787
  C      -5.331984      8.614512      3.093549
  C      -5.678397      7.442741      3.762286
  C      -4.914487      6.283017      3.563031
  C      -5.341830      5.029056      4.255975
  O      -6.519675      4.706533      4.361015
  N      -4.329754      4.211472      4.769151
  C      -3.076665      4.591310      5.037797
  C      -3.832128      6.305840      2.670214
  C     -10.410302     -2.612773      3.511771
  C      -8.880137     -2.579035      3.393828
  C      -8.339784     -1.172434      3.351334
  C      -8.139263     -0.493390      2.141967
  C      -7.643366      0.812555      2.121821
  C      -7.301269      1.458355      3.309411
  C      -7.507878      0.793994      4.525247
  C      -7.226906      1.426425      5.836079
  O      -8.017778      1.364175      6.775302
  N      -5.989260      2.066946      6.018029
  C      -5.808850      2.799142      7.142670
  C      -8.051034     -0.496650      4.540267
  H      -4.717695     -5.207842      8.583730
  H      -4.430787     -3.478459      8.879085
  H      -5.500649     -4.401720      9.965106
  H      -7.152946     -4.711491      8.088661
  H      -6.863190     -2.995017      8.399880
  H      -6.328981     -5.785621      6.028552
  H      -5.624763     -5.481328      3.668961
  H      -4.904436     -3.219461      2.862668
  H      -2.809105     -1.347486      6.081154
  H      -5.573932     -1.625511      6.806518
  H      -2.062612      7.134313     -1.181604
  H      -3.364244      6.140237     -0.480282
  H      -3.636362      7.867911     -0.788053
  H      -1.616734      6.729313      1.251051
  H      -1.891419      8.450015      0.944153
  H      -3.995928      9.549043      1.680166
  H      -5.908371      9.525798      3.260707
  H      -6.531155      7.409984      4.440892
  H      -2.705741      5.624553      4.982489
  H      -3.257272      5.393761      2.486929
  H     -10.881096     -2.109591      2.654761
  H     -10.744532     -2.099702      4.425270
  H     -10.778833     -3.648143      3.545467
  H      -8.566969     -3.117558      2.485746
  H      -8.430787     -3.108648      4.249830
  H      -8.371026     -0.998993      1.201307
  H      -7.511359      1.327507      1.168505
  H      -6.912578      2.477333      3.304983
  H      -6.640044      3.114211      7.785393
  H      -8.217202     -0.990557      5.499727
  N      -4.019173      1.916256      3.473833
  H      -4.259206      0.995512      3.051031
  H      -4.111872      2.683681      2.805385
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639222083511
  N      -2.610447      0.769341      6.398260
  Mo     -3.933640      2.133960      5.371433
  N      -4.530238      3.076498      7.301145
  C      -4.032009      4.031519      8.261128
  C      -2.860195      3.439374      9.049543
  N      -1.838837      2.906172      8.172861
  C      -1.349066      1.568556      8.390088
  C      -1.345377      0.720366      7.111242
  C      -0.984440      3.844060      7.488950
  C      -1.002116      3.714683      5.944471
  N      -2.341070      3.559096      5.411076
  H      -0.537927      1.045722      6.438499
  H      -1.132024     -0.330251      7.372193
  H      -0.316358      1.559033      8.798399
  H      -1.996412      1.081271      9.131713
  H      -0.553682      4.624441      5.510807
  H      -0.392460      2.866584      5.610370
  H      -1.317278      4.860878      7.744572
  H       0.070616      3.757207      7.819798
  H      -4.836840      4.345272      8.947755
  H      -3.699804      4.937133      7.722023
  H      -3.239342      2.615660      9.669436
  H      -2.469892      4.214507      9.739074
  C      -5.213312     -4.285400      8.936451
  C      -6.407077     -3.911629      8.045241
  C      -5.998043     -3.725986      6.608151
  C      -6.026585     -4.797329      5.702512
  C      -5.631705     -4.632345      4.371403
  C      -5.202447     -3.388888      3.919723
  C      -5.151623     -2.310101      4.814842
  C      -4.757394     -0.984405      4.287618
  O      -4.842791     -0.694775      3.094476
  N      -4.270007     -0.043471      5.222256
  C      -3.184749     -0.326702      5.949863
  C      -5.545389     -2.484736      6.150289
  C      -2.879197      7.129769     -0.441774
  C      -2.394452      7.482261      0.971994
  C      -3.519240      7.474199      1.976118
  C      -4.301753      8.617106      2.193093
  C      -5.391010      8.592291      3.068504
  C      -5.722294      7.419984      3.743456
  C      -4.934658      6.273220      3.562576
  C      -5.343217      5.018817      4.265549
  O      -6.517421      4.686797      4.387455
  N      -4.319358      4.208310      4.761234
  C      -3.064205      4.588223      5.022241
  C      -3.843315      6.309042      2.681235
  C     -10.439559     -2.577460      3.448004
  C      -8.908673     -2.565437      3.331725
  C      -8.344423     -1.167165      3.329978
  C      -8.132551     -0.457616      2.139038
  C      -7.617423      0.841475      2.154145
  C      -7.266833      1.448057      3.358852
  C      -7.478407      0.751279      4.556360
  C      -7.174251      1.338348      5.879859
  O      -7.912701      1.197043      6.853399
  N      -5.966401      2.043528      6.028527
  C      -5.785061      2.776472      7.152576
  C      -8.041324     -0.531260      4.536474
  H      -4.752486     -5.225153      8.599581
  H      -4.441651     -3.501637      8.902342
  H      -5.526544     -4.412201      9.982142
  H      -7.175351     -4.696953      8.103918
  H      -6.867051     -2.983117      8.417622
  H      -6.379382     -5.773439      6.043644
  H      -5.673643     -5.477509      3.682857
  H      -4.917421     -3.229297      2.879855
  H      -2.793229     -1.345395      6.089623
  H      -5.551901     -1.628545      6.827777
  H      -2.044201      7.142089     -1.156128
  H      -3.334526      6.128876     -0.461685
  H      -3.636277      7.848426     -0.786745
  H      -1.619135      6.764784      1.283714
  H      -1.924384      8.477764      0.961795
  H      -4.055807      9.539880      1.662488
  H      -5.986066      9.493954      3.220744
  H      -6.581396      7.376397      4.413209
  H      -2.693453      5.621378      4.966187
  H      -3.250104      5.406690      2.510070
  H     -10.901015     -2.042439      2.605597
  H     -10.765124     -2.084760      4.375622
  H     -10.825828     -3.606669      3.452041
  H      -8.603712     -3.082751      2.408846
  H      -8.470230     -3.127463      4.172617
  H      -8.372262     -0.932615      1.184866
  H      -7.480999      1.380776      1.215332
  H      -6.868549      2.462573      3.386514
  H      -6.613098      3.076373      7.806611
  H      -8.213059     -1.047240      5.483212
  N      -3.998065      1.902696      3.472816
  H      -4.228112      0.983910      3.043462
  H      -4.080582      2.673699      2.806656
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639606890146
  N      -2.599950      0.774709      6.421273
  Mo     -3.913206      2.132573      5.374932
  N      -4.520098      3.079419      7.300951
  C      -4.036498      4.047382      8.254017
  C      -2.864133      3.469296      9.053685
  N      -1.838169      2.927811      8.186428
  C      -1.352737      1.590988      8.416067
  C      -1.340046      0.733123      7.143971
  C      -0.978136      3.859881      7.500710
  C      -0.989399      3.721611      5.956762
  N      -2.325486      3.561633      5.419143
  H      -0.527564      1.055498      6.475203
  H      -1.126179     -0.314764      7.415174
  H      -0.322595      1.582177      8.831020
  H      -2.006510      1.110448      9.156522
  H      -0.539436      4.628759      5.519133
  H      -0.378212      2.871003      5.630455
  H      -1.310618      4.878808      7.749002
  H       0.075037      3.773359      7.836849
  H      -4.847999      4.362037      8.932445
  H      -3.708321      4.950105      7.708121
  H      -3.242553      2.652828      9.683313
  H      -2.478166      4.254569      9.733880
  C      -5.241664     -4.284383      8.940288
  C      -6.419593     -3.896473      8.035174
  C      -5.993896     -3.714813      6.601066
  C      -6.029705     -4.785509      5.695083
  C      -5.625099     -4.626508      4.366538
  C      -5.178586     -3.388573      3.916093
  C      -5.120503     -2.308798      4.811544
  C      -4.716921     -0.985312      4.283627
  O      -4.791195     -0.697678      3.088328
  N      -4.236793     -0.042923      5.217618
  C      -3.161006     -0.322749      5.962258
  C      -5.523580     -2.478922      6.145505
  C      -2.927936      7.101416     -0.467598
  C      -2.423171      7.464306      0.936286
  C      -3.533207      7.465200      1.956224
  C      -4.311473      8.610007      2.177037
  C      -5.388773      8.591062      3.066778
  C      -5.711653      7.423725      3.753305
  C      -4.927714      6.275196      3.569928
  C      -5.331689      5.025352      4.284244
  O      -6.506431      4.712191      4.439083
  N      -4.306272      4.205571      4.764141
  C      -3.052822      4.587726      5.030854
  C      -3.848672      6.304858      2.673182
  C     -10.489059     -2.545213      3.403401
  C      -8.960339     -2.557249      3.269891
  C      -8.369204     -1.170453      3.309501
  C      -8.158619     -0.425173      2.140318
  C      -7.623498      0.864818      2.191076
  C      -7.248698      1.425052      3.409937
  C      -7.455067      0.692753      4.586751
  C      -7.110424      1.232036      5.917389
  O      -7.787352      1.012518      6.922354
  N      -5.941442      2.009239      6.032712
  C      -5.768092      2.745186      7.159725
  C      -8.040223     -0.579691      4.531809
  H      -4.786733     -5.229106      8.609749
  H      -4.461447     -3.509405      8.915967
  H      -5.569873     -4.407519      9.981709
  H      -7.197823     -4.672929      8.084926
  H      -6.872860     -2.962697      8.402372
  H      -6.395992     -5.757302      6.034472
  H      -5.672366     -5.472082      3.678922
  H      -4.886391     -3.231820      2.877682
  H      -2.765965     -1.339366      6.107005
  H      -5.525102     -1.622717      6.822971
  H      -2.102878      7.106552     -1.193372
  H      -3.384970      6.101244     -0.473622
  H      -3.688304      7.818612     -0.807997
  H      -1.644428      6.748300      1.242630
  H      -1.951829      8.458723      0.911122
  H      -4.072516      9.529401      1.637446
  H      -5.981668      9.493785      3.221258
  H      -6.561851      7.384428      4.434867
  H      -2.686228      5.622878      4.981350
  H      -3.261012      5.399992      2.497047
  H     -10.949319     -1.973729      2.584570
  H     -10.794666     -2.077991      4.350608
  H     -10.893508     -3.566849      3.378034
  H      -8.675497     -3.048262      2.326499
  H      -8.523238     -3.154272      4.086403
  H      -8.417517     -0.864617      1.173973
  H      -7.490406      1.432657      1.268768
  H      -6.835195      2.431249      3.465536
  H      -6.597807      3.020673      7.822567
  H      -8.207293     -1.123900      5.463309
  N      -3.943653      1.901261      3.473743
  H      -4.167301      0.985129      3.036519
  H      -4.005351      2.674313      2.807944
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639617844839
  N      -2.568087      0.754168      6.404621
  Mo     -3.876103      2.094417      5.342173
  N      -4.492166      3.057407      7.252139
  C      -4.026640      4.037729      8.200238
  C      -2.853860      3.477239      9.015922
  N      -1.821899      2.924786      8.164260
  C      -1.344055      1.586434      8.403890
  C      -1.314533      0.723944      7.136479
  C      -0.957022      3.845635      7.472484
  C      -0.962382      3.698485      5.928125
  N      -2.294647      3.539103      5.380459
  H      -0.497374      1.045009      6.472529
  H      -1.094815     -0.321304      7.415246
  H      -0.320451      1.577260      8.835207
  H      -2.009708      1.109520      9.136162
  H      -0.506896      4.604049      5.492777
  H      -0.350495      2.845991      5.608366
  H      -1.281506      4.869480      7.711505
  H       0.095033      3.753121      7.810720
  H      -4.845505      4.351929      8.869387
  H      -3.696997      4.935979      7.648609
  H      -3.230161      2.672090      9.661287
  H      -2.472978      4.277704      9.680784
  C      -5.293483     -4.194102      9.011406
  C      -6.450690     -3.796744      8.082577
  C      -6.011214     -3.670161      6.648465
  C      -6.088045     -4.759556      5.767664
  C      -5.683276     -4.643583      4.434869
  C      -5.197154     -3.430747      3.957721
  C      -5.096389     -2.334437      4.829376
  C      -4.668658     -1.035529      4.263030
  O      -4.745037     -0.769744      3.065070
  N      -4.185856     -0.069895      5.181949
  C      -3.117157     -0.346719      5.935262
  C      -5.498730     -2.462153      6.167659
  C      -2.884447      7.229048     -0.413851
  C      -2.426994      7.582988      1.008365
  C      -3.560660      7.519360      2.000685
  C      -4.388134      8.628771      2.222402
  C      -5.485823      8.549019      3.083778
  C      -5.776567      7.356561      3.740778
  C      -4.943796      6.243088      3.556944
  C      -5.313604      4.969860      4.247180
  O      -6.478705      4.608466      4.371505
  N      -4.271377      4.171456      4.723530
  C      -3.021997      4.564725      4.991683
  C      -3.846861      6.332645      2.686182
  C     -10.520108     -2.524415      3.365910
  C      -8.992469     -2.574083      3.225674
  C      -8.369510     -1.202778      3.287877
  C      -8.169911     -0.439352      2.126502
  C      -7.633289      0.849763      2.191051
  C      -7.254088      1.392914      3.415804
  C      -7.429133      0.636174      4.581899
  C      -7.067004      1.148411      5.918273
  O      -7.713619      0.900307      6.936571
  N      -5.913154      1.947909      6.014811
  C      -5.733356      2.689660      7.135304
  C      -8.006901     -0.641188      4.511922
  H      -4.866417     -5.160776      8.708218
  H      -4.488765     -3.444300      8.977761
  H      -5.637277     -4.280537     10.051342
  H      -7.248655     -4.551485      8.151360
  H      -6.881868     -2.840834      8.418106
  H      -6.490593     -5.707812      6.131423
  H      -5.762919     -5.500466      3.764572
  H      -4.907349     -3.309691      2.913652
  H      -2.711429     -1.359296      6.077302
  H      -5.478331     -1.591336      6.825941
  H      -2.044009      7.278729     -1.120000
  H      -3.302247      6.212380     -0.448116
  H      -3.663958      7.923171     -0.758573
  H      -1.627552      6.891868      1.318620
  H      -1.995052      8.595446      1.015172
  H      -4.171032      9.566137      1.705046
  H      -6.118769      9.424032      3.238388
  H      -6.641035      7.272995      4.400024
  H      -2.663232      5.602443      4.946854
  H      -3.221035      5.456346      2.498555
  H     -10.968286     -1.923214      2.561728
  H     -10.807464     -2.068590      4.324357
  H     -10.953196     -3.533400      3.320922
  H      -8.724003     -3.052474      2.270956
  H      -8.571458     -3.203353      4.026748
  H      -8.443298     -0.860075      1.155892
  H      -7.512922      1.430276      1.274991
  H      -6.855691      2.403957      3.490556
  H      -6.554420      2.954305      7.814084
  H      -8.148787     -1.203295      5.437053
  N      -3.899846      1.848707      3.438229
  H      -4.127157      0.944150      2.987060
  H      -3.953841      2.635557      2.788066
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639936109823
  N      -2.596718      0.759846      6.421697
  Mo     -3.904270      2.104356      5.357816
  N      -4.506001      3.071769      7.275814
  C      -4.028258      4.055839      8.214510
  C      -2.850569      3.496342      9.022204
  N      -1.827331      2.936977      8.164520
  C      -1.352401      1.598365      8.408066
  C      -1.337278      0.728214      7.144916
  C      -0.962525      3.852523      7.463861
  C      -0.978374      3.697004      5.920701
  N      -2.314791      3.540994      5.383472
  H      -0.524359      1.042616      6.472996
  H      -1.119986     -0.316023      7.427591
  H      -0.324944      1.587284      8.829830
  H      -2.014258      1.128564      9.148260
  H      -0.520863      4.596916      5.475756
  H      -0.373157      2.839469      5.602506
  H      -1.283524      4.877890      7.700537
  H       0.091043      3.758991      7.797221
  H      -4.840314      4.374339      8.890153
  H      -3.704496      4.951806      7.655514
  H      -3.224254      2.695973      9.675055
  H      -2.462146      4.299368      9.679664
  C      -5.263866     -4.233708      9.010863
  C      -6.431302     -3.861809      8.084950
  C      -5.994367     -3.710789      6.651246
  C      -6.036457     -4.796324      5.763569
  C      -5.626505     -4.662515      4.433711
  C      -5.170616     -3.435137      3.964509
  C      -5.107977     -2.340071      4.841762
  C      -4.705407     -1.027345      4.287450
  O      -4.791558     -0.758151      3.089568
  N      -4.216606     -0.068905      5.204872
  C      -3.146375     -0.342125      5.956787
  C      -5.514043     -2.486032      6.177454
  C      -2.924557      7.140547     -0.438090
  C      -2.440214      7.505243      0.972665
  C      -3.560643      7.480878      1.981211
  C      -4.360114      8.611299      2.201173
  C      -5.445030      8.567930      3.081169
  C      -5.752806      7.391101      3.758438
  C      -4.949056      6.256551      3.574692
  C      -5.334615      4.997608      4.282523
  O      -6.505471      4.675409      4.451239
  N      -4.297755      4.179228      4.738010
  C      -3.043548      4.566516      4.999967
  C      -3.863051      6.310297      2.687313
  C     -10.504998     -2.491877      3.316281
  C      -8.976841     -2.526178      3.175393
  C      -8.365377     -1.151353      3.261962
  C      -8.169072     -0.363668      2.116627
  C      -7.632258      0.923576      2.206685
  C      -7.242044      1.437781      3.441219
  C      -7.424556      0.659675      4.592864
  C      -7.051993      1.142720      5.936672
  O      -7.673777      0.844131      6.957292
  N      -5.920073      1.970348      6.036249
  C      -5.746453      2.707361      7.161496
  C      -8.009447     -0.611758      4.497995
  H      -4.807855     -5.185224      8.701715
  H      -4.481489     -3.460741      8.983075
  H      -5.605636     -4.337825     10.050003
  H      -7.208434     -4.638802      8.145918
  H      -6.889142     -2.920760      8.427335
  H      -6.411582     -5.758717      6.119732
  H      -5.676255     -5.519153      3.760051
  H      -4.872189     -3.300701      2.924705
  H      -2.743638     -1.355158      6.104325
  H      -5.516670     -1.618570      6.840652
  H      -2.092844      7.163241     -1.156052
  H      -3.363637      6.132310     -0.453160
  H      -3.694142      7.846042     -0.782432
  H      -1.651659      6.801674      1.282912
  H      -1.986344      8.508065      0.957289
  H      -4.130613      9.537438      1.669022
  H      -6.055008      9.459212      3.235709
  H      -6.607434      7.335460      4.433207
  H      -2.681621      5.603312      4.952419
  H      -3.257883      5.417563      2.508345
  H     -10.958146     -1.882030      2.521391
  H     -10.796768     -2.053869      4.281796
  H     -10.928369     -3.504333      3.255550
  H      -8.703799     -2.986586      2.213046
  H      -8.548731     -3.160887      3.967857
  H      -8.442480     -0.766131      1.138237
  H      -7.511491      1.523416      1.303146
  H      -6.833275      2.444010      3.531648
  H      -6.570130      2.968952      7.837908
  H      -8.152346     -1.192818      5.411126
  N      -3.927724      1.860631      3.456331
  H      -4.176864      0.954804      3.014399
  H      -3.959535      2.641983      2.797832
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639943810029
  N      -2.593999      0.760443      6.442131
  Mo     -3.895196      2.103969      5.366911
  N      -4.505150      3.065659      7.283081
  C      -4.031790      4.044580      8.229293
  C      -2.853942      3.486764      9.037445
  N      -1.823310      2.935985      8.182106
  C      -1.341878      1.599292      8.422947
  C      -1.330209      0.730800      7.158622
  C      -0.962467      3.857103      7.483040
  C      -0.976000      3.703767      5.939292
  N      -2.311310      3.544497      5.402641
  H      -0.522112      1.049521      6.482727
  H      -1.107336     -0.312797      7.437683
  H      -0.312616      1.592174      8.839980
  H      -1.998662      1.125873      9.165288
  H      -0.520207      4.604754      5.494858
  H      -0.368302      2.847746      5.621183
  H      -1.288478      4.880284      7.722278
  H       0.091258      3.767745      7.816484
  H      -4.847050      4.357729      8.903545
  H      -3.709844      4.944747      7.675275
  H      -3.226215      2.682272      9.685894
  H      -2.472777      4.289524      9.699838
  C      -5.247985     -4.233463      9.024819
  C      -6.418558     -3.874288      8.099202
  C      -5.983646     -3.716807      6.662923
  C      -6.014859     -4.802839      5.775708
  C      -5.601210     -4.667262      4.446716
  C      -5.150908     -3.438380      3.977046
  C      -5.098363     -2.341971      4.851388
  C      -4.694031     -1.027516      4.297529
  O      -4.777620     -0.759611      3.099608
  N      -4.206256     -0.069417      5.213454
  C      -3.141175     -0.342032      5.973758
  C      -5.511044     -2.488276      6.186301
  C      -3.003318      7.096669     -0.472914
  C      -2.476860      7.456041      0.923876
  C      -3.570908      7.453047      1.961012
  C      -4.341772      8.598980      2.202954
  C      -5.402485      8.576982      3.112123
  C      -5.715486      7.405879      3.797337
  C      -4.939673      6.255760      3.590684
  C      -5.330362      5.003723      4.306315
  O      -6.502836      4.695615      4.492074
  N      -4.295555      4.176220      4.747909
  C      -3.043696      4.565781      5.012582
  C      -3.877473      6.288190      2.674411
  C     -10.512100     -2.477275      3.261077
  C      -8.982933     -2.497278      3.128575
  C      -8.384562     -1.119125      3.230415
  C      -8.182777     -0.325556      2.092331
  C      -7.642806      0.958123      2.193244
  C      -7.252869      1.462370      3.431277
  C      -7.447911      0.681432      4.578773
  C      -7.067877      1.161556      5.924982
  O      -7.701250      0.879334      6.942011
  N      -5.915806      1.962170      6.035942
  C      -5.746005      2.698258      7.163128
  C      -8.040172     -0.585720      4.474483
  H      -4.780355     -5.179160      8.714954
  H      -4.475374     -3.452086      8.999277
  H      -5.589481     -4.343205     10.063421
  H      -7.185923     -4.660776      8.162522
  H      -6.886810     -2.938928      8.443127
  H      -6.384536     -5.767628      6.130937
  H      -5.643990     -5.524894      3.773878
  H      -4.850418     -3.303128      2.937874
  H      -2.738222     -1.354260      6.127048
  H      -5.519116     -1.619427      6.847942
  H      -2.190276      7.105631     -1.212247
  H      -3.458204      6.095336     -0.475047
  H      -3.770567      7.813551     -0.798354
  H      -1.692397      6.740221      1.215931
  H      -2.006682      8.450898      0.893552
  H      -4.108510      9.521212      1.665669
  H      -5.989650      9.480259      3.284201
  H      -6.552081      7.366817      4.495421
  H      -2.684851      5.603755      4.962017
  H      -3.293440      5.383971      2.482702
  H     -10.966265     -1.865996      2.467686
  H     -10.813811     -2.048976      4.227763
  H     -10.925582     -3.493267      3.190594
  H      -8.700198     -2.947238      2.164199
  H      -8.552634     -3.133014      3.917554
  H      -8.450541     -0.722797      1.110088
  H      -7.514586      1.563570      1.294236
  H      -6.834911      2.464391      3.526189
  H      -6.572113      2.956289      7.837634
  H      -8.189824     -1.173122      5.382106
  N      -3.904574      1.859997      3.465675
  H      -4.113752      0.947150      3.017458
  H      -3.931916      2.638791      2.803880
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639993991207
  N      -2.591093      0.744494      6.417800
  Mo     -3.881559      2.092760      5.345511
  N      -4.508070      3.052421      7.255310
  C      -4.035275      4.035822      8.198157
  C      -2.860579      3.480763      9.011654
  N      -1.828196      2.920786      8.164657
  C      -1.359332      1.580525      8.410459
  C      -1.334760      0.711663      7.146225
  C      -0.956933      3.835883      7.470337
  C      -0.957308      3.677892      5.927577
  N      -2.288262      3.524047      5.378469
  H      -0.518114      1.030467      6.481288
  H      -1.117497     -0.332533      7.428362
  H      -0.335408      1.564459      8.840468
  H      -2.029952      1.112758      9.143933
  H      -0.493351      4.575177      5.483763
  H      -0.350608      2.818214      5.618174
  H      -1.281374      4.860844      7.703924
  H       0.093178      3.743691      7.814380
  H      -4.852421      4.353290      8.868463
  H      -3.713226      4.933461      7.640344
  H      -3.235559      2.682513      9.666179
  H      -2.478135      4.287403      9.668424
  C      -5.230732     -4.133541      9.048065
  C      -6.414451     -3.807476      8.127491
  C      -5.995130     -3.676464      6.684646
  C      -6.035814     -4.777019      5.816513
  C      -5.635341     -4.665317      4.481807
  C      -5.186345     -3.446227      3.985908
  C      -5.123769     -2.334311      4.843452
  C      -4.708758     -1.029132      4.277025
  O      -4.803244     -0.758553      3.079111
  N      -4.203673     -0.077817      5.186239
  C      -3.139441     -0.355893      5.946903
  C      -5.524443     -2.458020      6.183146
  C      -2.975698      7.162133     -0.441540
  C      -2.464001      7.517673      0.961519
  C      -3.563996      7.492557      1.991463
  C      -4.353249      8.624879      2.236895
  C      -5.421047      8.579719      3.136496
  C      -5.723427      7.399009      3.808966
  C      -4.928838      6.262132      3.601132
  C      -5.311205      4.999798      4.305082
  O      -6.480675      4.687666      4.496083
  N      -4.271852      4.166971      4.732024
  C      -3.019721      4.550897      4.997107
  C      -3.859427      6.318122      2.693996
  C     -10.523018     -2.505538      3.253921
  C      -8.994459     -2.538327      3.122127
  C      -8.383167     -1.163979      3.221339
  C      -8.187891     -0.365762      2.084502
  C      -7.642082      0.916203      2.185215
  C      -7.243753      1.415638      3.423168
  C      -7.433811      0.630642      4.568362
  C      -7.048976      1.110508      5.911079
  O      -7.665353      0.812579      6.933246
  N      -5.918963      1.947520      6.006434
  C      -5.747465      2.676580      7.136935
  C      -8.024374     -0.636382      4.463028
  H      -4.752912     -5.079533      8.755403
  H      -4.468081     -3.342631      8.998373
  H      -5.561106     -4.225276     10.092055
  H      -7.175364     -4.598130      8.213198
  H      -6.888456     -2.868926      8.454444
  H      -6.401249     -5.735956      6.191613
  H      -5.684118     -5.535579      3.825724
  H      -4.889226     -3.331246      2.943715
  H      -2.740618     -1.369776      6.099332
  H      -5.521093     -1.579877      6.832216
  H      -2.157165      7.186410     -1.174393
  H      -3.418605      6.155650     -0.455440
  H      -3.748769      7.872159     -0.768235
  H      -1.672229      6.810019      1.253845
  H      -2.006073      8.518525      0.941180
  H      -4.130153      9.554874      1.708747
  H      -6.023426      9.472555      3.310847
  H      -6.565280      7.340965      4.499387
  H      -2.657830      5.588180      4.958295
  H      -3.264150      5.422782      2.496842
  H     -10.971388     -1.891985      2.459204
  H     -10.821969     -2.072988      4.219585
  H     -10.944313     -3.518382      3.185308
  H      -8.715973     -2.992795      2.158844
  H      -8.568197     -3.174799      3.913498
  H      -8.466631     -0.758813      1.103666
  H      -7.517848      1.524879      1.287989
  H      -6.825747      2.417437      3.516880
  H      -6.571568      2.926402      7.816902
  H      -8.169895     -1.227398      5.369561
  N      -3.906878      1.851907      3.446934
  H      -4.139701      0.938692      3.011327
  H      -3.954897      2.630066      2.785892
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640073042156
  N      -2.567244      0.729479      6.429098
  Mo     -3.871070      2.062246      5.355331
  N      -4.489884      3.035709      7.259770
  C      -4.018635      4.025363      8.196564
  C      -2.839862      3.479522      9.010639
  N      -1.809580      2.918591      8.162418
  C      -1.334551      1.581763      8.413631
  C      -1.309228      0.707091      7.154136
  C      -0.946431      3.832972      7.457855
  C      -0.953429      3.667588      5.915458
  N      -2.285635      3.503651      5.370858
  H      -0.495809      1.025463      6.484974
  H      -1.086632     -0.334926      7.441616
  H      -0.309751      1.572209      8.842020
  H      -2.001451      1.114609      9.150949
  H      -0.496447      4.566029      5.466801
  H      -0.342876      2.810460      5.606631
  H      -1.273558      4.858128      7.687020
  H       0.106075      3.747036      7.796544
  H      -4.835268      4.344527      8.866552
  H      -3.698739      4.920193      7.633240
  H      -3.209201      2.684084      9.671945
  H      -2.457225      4.291769      9.660179
  C      -5.224331     -4.135607      9.098391
  C      -6.401308     -3.800108      8.171619
  C      -5.975991     -3.688882      6.730512
  C      -6.031933     -4.794628      5.869564
  C      -5.632933     -4.695260      4.533279
  C      -5.172306     -3.483375      4.029827
  C      -5.094066     -2.368256      4.881294
  C      -4.679097     -1.069209      4.303781
  O      -4.773627     -0.806587      3.104686
  N      -4.177424     -0.108982      5.207750
  C      -3.110808     -0.376867      5.967122
  C      -5.490200     -2.480101      6.222680
  C      -3.008198      7.171669     -0.433190
  C      -2.507352      7.528485      0.973553
  C      -3.610852      7.479305      1.999287
  C      -4.420460      8.596979      2.245602
  C      -5.491550      8.529573      3.140282
  C      -5.775754      7.340964      3.806930
  C      -4.960533      6.218729      3.598443
  C      -5.323883      4.949022      4.299326
  O      -6.488444      4.611763      4.478241
  N      -4.273644      4.131715      4.729225
  C      -3.023510      4.525768      4.989432
  C      -3.888839      6.296773      2.695425
  C     -10.552484     -2.396502      3.170129
  C      -9.023476     -2.465026      3.055985
  C      -8.381048     -1.105703      3.171639
  C      -8.155791     -0.305055      2.041175
  C      -7.587473      0.966430      2.155718
  C      -7.199599      1.453170      3.401973
  C      -7.412953      0.662962      4.539667
  C      -7.043542      1.128129      5.891187
  O      -7.683423      0.840347      6.902345
  N      -5.896638      1.938404      6.007210
  C      -5.729148      2.665025      7.138478
  C      -8.022920     -0.593980      4.419681
  H      -4.761267     -5.091733      8.814926
  H      -4.448699     -3.356805      9.043346
  H      -5.558259     -4.212637     10.142496
  H      -7.174771     -4.577717      8.261872
  H      -6.861626     -2.851354      8.488607
  H      -6.410223     -5.746051      6.251048
  H      -5.695074     -5.567748      3.881244
  H      -4.881528     -3.376768      2.984706
  H      -2.703223     -1.386864      6.121355
  H      -5.480404     -1.597790      6.865848
  H      -2.187586      7.212637     -1.163008
  H      -3.434646      6.158163     -0.452963
  H      -3.791691      7.870556     -0.759165
  H      -1.704694      6.832677      1.264716
  H      -2.066587      8.537196      0.960763
  H      -4.210886      9.532544      1.721694
  H      -6.110351      9.411098      3.314789
  H      -6.619638      7.265709      4.493235
  H      -2.668542      5.565122      4.946592
  H      -3.277972      5.412827      2.494556
  H     -10.976617     -1.765830      2.375515
  H     -10.852107     -1.964557      4.135921
  H     -10.997827     -3.397992      3.087945
  H      -8.744812     -2.918678      2.092317
  H      -8.622618     -3.119743      3.846441
  H      -8.430634     -0.686601      1.054758
  H      -7.441821      1.577336      1.263301
  H      -6.769126      2.448393      3.509039
  H      -6.556310      2.925416      7.811099
  H      -8.189449     -1.186612      5.321582
  N      -3.908131      1.807345      3.457030
  H      -4.150688      0.895319      3.026369
  H      -3.962558      2.584186      2.795034
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.639962111460
  N      -2.585580      0.728325      6.425857
  Mo     -3.879792      2.066137      5.342802
  N      -4.481103      3.043543      7.250058
  C      -4.010202      4.029350      8.189708
  C      -2.829228      3.481890      9.001238
  N      -1.803050      2.915697      8.151201
  C      -1.333599      1.576459      8.401128
  C      -1.322769      0.700114      7.142774
  C      -0.938096      3.823685      7.441484
  C      -0.953705      3.659290      5.898535
  N      -2.289111      3.502898      5.360688
  H      -0.512925      1.011578      6.465624
  H      -1.103313     -0.342727      7.429515
  H      -0.306547      1.563107      8.823963
  H      -1.997869      1.112615      9.142945
  H      -0.493254      4.555873      5.449908
  H      -0.349458      2.799224      5.585118
  H      -1.255870      4.851403      7.672502
  H       0.115985      3.729496      7.773136
  H      -4.825735      4.345109      8.862294
  H      -3.690194      4.925954      7.628800
  H      -3.198886      2.689056      9.665661
  H      -2.442804      4.294784      9.647879
  C      -5.291908     -4.111674      9.107689
  C      -6.464034     -3.755155      8.182135
  C      -6.039792     -3.656450      6.739197
  C      -6.118807     -4.762563      5.880151
  C      -5.718784     -4.672227      4.542516
  C      -5.235821     -3.469828      4.037271
  C      -5.135358     -2.356182      4.884587
  C      -4.705940     -1.065183      4.298685
  O      -4.798026     -0.811974      3.098920
  N      -4.193506     -0.102837      5.197107
  C      -3.133030     -0.375759      5.960670
  C      -5.532887     -2.457403      6.227249
  C      -3.052324      7.212733     -0.446119
  C      -2.516646      7.539015      0.955352
  C      -3.601265      7.495599      2.001875
  C      -4.380735      8.627121      2.281936
  C      -5.433889      8.569511      3.198620
  C      -5.729388      7.376614      3.853687
  C      -4.944284      6.239871      3.608988
  C      -5.317467      4.968697      4.299460
  O      -6.485271      4.642774      4.485432
  N      -4.272869      4.139423      4.714944
  C      -3.021074      4.527897      4.978637
  C      -3.890846      6.307976      2.684290
  C     -10.426281     -2.528897      3.182151
  C      -8.897551     -2.527055      3.039458
  C      -8.316182     -1.143143      3.169111
  C      -8.142824     -0.321395      2.045461
  C      -7.627542      0.970899      2.167385
  C      -7.240096      1.458316      3.412812
  C      -7.399831      0.647116      4.545129
  C      -7.028289      1.114783      5.898121
  O      -7.653165      0.810086      6.914074
  N      -5.875801      1.915585      6.016663
  C      -5.717213      2.662144      7.136194
  C      -7.961628     -0.632523      4.419934
  H      -4.850870     -5.078376      8.824390
  H      -4.500076     -3.350058      9.049586
  H      -5.625016     -4.179222     10.152757
  H      -7.251017     -4.517938      8.279944
  H      -6.904413     -2.796683      8.498410
  H      -6.516418     -5.705202      6.263682
  H      -5.799855     -5.543243      3.890575
  H      -4.948831     -3.369962      2.989923
  H      -2.728126     -1.386540      6.116923
  H      -5.510153     -1.572585      6.866833
  H      -2.246085      7.249737     -1.192115
  H      -3.497643      6.207342     -0.471244
  H      -3.829513      7.930550     -0.745088
  H      -1.721710      6.823976      1.219980
  H      -2.057463      8.539556      0.948917
  H      -4.160453      9.565947      1.768248
  H      -6.028690      9.461781      3.399804
  H      -6.559713      7.310038      4.557192
  H      -2.662374      5.566082      4.934729
  H      -3.301163      5.415189      2.459100
  H     -10.893045     -1.903194      2.407487
  H     -10.726515     -2.128702      4.161358
  H     -10.828971     -3.547401      3.088107
  H      -8.616710     -2.948965      2.061922
  H      -8.454115     -3.179714      3.807504
  H      -8.416013     -0.702596      1.058347
  H      -7.523047      1.598065      1.280265
  H      -6.851598      2.469846      3.526950
  H      -6.544512      2.914531      7.811870
  H      -8.086696     -1.242195      5.316762
  N      -3.905355      1.808053      3.441529
  H      -4.137726      0.900697      2.996903
  H      -3.930988      2.588101      2.781345
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640081612158
  N      -2.582276      0.735836      6.429337
  Mo     -3.874008      2.066724      5.331878
  N      -4.504764      3.042091      7.237464
  C      -4.041356      4.035615      8.173305
  C      -2.864220      3.497560      8.995339
  N      -1.828654      2.933288      8.155687
  C      -1.355195      1.597567      8.415774
  C      -1.326946      0.716270      7.160609
  C      -0.960071      3.844211      7.453461
  C      -0.958762      3.674113      5.911797
  N      -2.287981      3.508387      5.361394
  H      -0.511559      1.030217      6.491651
  H      -1.106011     -0.324264      7.453540
  H      -0.332198      1.590238      8.848478
  H      -2.025082      1.133826      9.152568
  H      -0.498761      4.571081      5.463348
  H      -0.346881      2.816137      5.608138
  H      -1.287354      4.870364      7.677705
  H       0.090718      3.758079      7.797818
  H      -4.862091      4.351328      8.839897
  H      -3.724352      4.931269      7.609139
  H      -3.235208      2.705532      9.659997
  H      -2.486760      4.314664      9.641893
  C      -5.236748     -4.117499      9.091375
  C      -6.412124     -3.794644      8.157802
  C      -5.980168     -3.688232      6.717510
  C      -6.022591     -4.798239      5.860964
  C      -5.609264     -4.702921      4.527760
  C      -5.148935     -3.491426      4.022877
  C      -5.087044     -2.372052      4.867689
  C      -4.672997     -1.073095      4.288013
  O      -4.752467     -0.824007      3.085068
  N      -4.172148     -0.111210      5.188808
  C      -3.116952     -0.373326      5.962864
  C      -5.498008     -2.478655      6.205955
  C      -2.999178      7.213004     -0.440246
  C      -2.475186      7.537041      0.966295
  C      -3.568710      7.496084      2.003267
  C      -4.348227      8.629032      2.277675
  C      -5.409292      8.573510      3.185369
  C      -5.714277      7.380946      3.836424
  C      -4.930202      6.242463      3.596875
  C      -5.312750      4.969667      4.279894
  O      -6.482327      4.658568      4.476973
  N      -4.271321      4.136033      4.697630
  C      -3.022912      4.528985      4.975084
  C      -3.867072      6.309084      2.683145
  C     -10.554756     -2.471729      3.218141
  C      -9.027675     -2.510864      3.064434
  C      -8.407094     -1.142620      3.186288
  C      -8.217794     -0.326850      2.060663
  C      -7.664669      0.950449      2.177371
  C      -7.250759      1.425898      3.419525
  C      -7.432136      0.621959      4.554146
  C      -7.044758      1.084044      5.903157
  O      -7.673413      0.794588      6.921340
  N      -5.900479      1.898995      6.008898
  C      -5.740792      2.659946      7.119410
  C      -8.033854     -0.639080      4.434650
  H      -4.767216     -5.072819      8.815480
  H      -4.465607     -3.334918      9.034552
  H      -5.574038     -4.189978     10.134885
  H      -7.181166     -4.576226      8.251095
  H      -6.878593     -2.846494      8.467800
  H      -6.398158     -5.750518      6.243074
  H      -5.659067     -5.579149      3.879589
  H      -4.846542     -3.388612      2.980433
  H      -2.709073     -1.381584      6.127608
  H      -5.499596     -1.592254      6.843579
  H      -2.185883      7.248520     -1.178663
  H      -3.447188      6.208971     -0.470795
  H      -3.771429      7.933358     -0.746028
  H      -1.684601      6.819744      1.237756
  H      -2.013212      8.536363      0.963875
  H      -4.121774      9.568087      1.767074
  H      -6.003393      9.467136      3.382805
  H      -6.550761      7.314933      4.532642
  H      -2.668339      5.568954      4.936490
  H      -3.276895      5.414511      2.466180
  H     -11.010119     -1.836117      2.444866
  H     -10.837772     -2.061196      4.198279
  H     -10.984449     -3.479729      3.130045
  H      -8.765503     -2.942902      2.086076
  H      -8.595116     -3.171292      3.831896
  H      -8.509272     -0.701664      1.076381
  H      -7.548041      1.574506      1.289626
  H      -6.829671      2.424977      3.527537
  H      -6.570372      2.914716      7.790977
  H      -8.176144     -1.242338      5.333427
  N      -3.879800      1.809830      3.432355
  H      -4.124079      0.900069      2.995316
  H      -3.900610      2.584819      2.765961
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640141883686
  N      -2.562608      0.719954      6.424183
  Mo     -3.860324      2.049135      5.337659
  N      -4.487239      3.024501      7.242327
  C      -4.019259      4.017134      8.177232
  C      -2.838288      3.479047      8.993412
  N      -1.804858      2.916443      8.149805
  C      -1.329976      1.580352      8.405457
  C      -1.303554      0.702117      7.148453
  C      -0.940889      3.828733      7.443441
  C      -0.944573      3.658411      5.901483
  N      -2.275192      3.491870      5.354594
  H      -0.491674      1.020907      6.477601
  H      -1.077885     -0.338299      7.438250
  H      -0.305719      1.572091      8.835125
  H      -1.997860      1.114983      9.142999
  H      -0.486754      4.555617      5.451164
  H      -0.332802      2.800823      5.596429
  H      -1.268994      4.854379      7.668948
  H       0.111192      3.744470      7.783916
  H      -4.837403      4.333935      8.846626
  H      -3.703946      4.912741      7.612136
  H      -3.204967      2.687114      9.660388
  H      -2.458567      4.296862      9.637642
  C      -5.231531     -4.081153      9.130682
  C      -6.412410     -3.757107      8.205106
  C      -5.993844     -3.666711      6.759689
  C      -6.060366     -4.781919      5.911989
  C      -5.662616     -4.701838      4.573674
  C      -5.193079     -3.500435      4.053742
  C      -5.105266     -2.375231      4.890441
  C      -4.677993     -1.085113      4.299579
  O      -4.790478     -0.825968      3.101021
  N      -4.160497     -0.125525      5.192328
  C      -3.098976     -0.389234      5.958412
  C      -5.501026     -2.467500      6.234141
  C      -3.066455      7.210796     -0.428272
  C      -2.536245      7.545566      0.973176
  C      -3.620867      7.493480      2.018580
  C      -4.413496      8.616357      2.295608
  C      -5.468071      8.548466      3.209497
  C      -5.753373      7.353633      3.864633
  C      -4.954749      6.225661      3.624603
  C      -5.317300      4.950749      4.315341
  O      -6.481522      4.621357      4.511448
  N      -4.265403      4.118655      4.711262
  C      -3.015835      4.512863      4.976526
  C      -3.898812      6.304452      2.703490
  C     -10.556234     -2.395343      3.120864
  C      -9.026507     -2.481944      3.030309
  C      -8.370503     -1.129787      3.149658
  C      -8.118291     -0.340345      2.017525
  C      -7.535006      0.923957      2.131631
  C      -7.156567      1.412714      3.380027
  C      -7.401686      0.635447      4.520538
  C      -7.046746      1.112284      5.872679
  O      -7.700842      0.838490      6.878067
  N      -5.892505      1.911642      5.997660
  C      -5.725695      2.647306      7.123573
  C      -8.027845     -0.613321      4.400790
  H      -4.770888     -5.041959      8.859273
  H      -4.455487     -3.304657      9.060935
  H      -5.560443     -4.142605     10.177447
  H      -7.187171     -4.531382      8.312171
  H      -6.868604     -2.802563      8.510591
  H      -6.443798     -5.726394      6.305341
  H      -5.731127     -5.582456      3.933324
  H      -4.899690     -3.410780      3.007818
  H      -2.688761     -1.397291      6.118580
  H      -5.481814     -1.577593      6.866518
  H      -2.259171      7.254075     -1.172679
  H      -3.502249      6.201389     -0.452873
  H      -3.849600      7.920604     -0.730625
  H      -1.734378      6.839413      1.240637
  H      -2.087004      8.550556      0.964209
  H      -4.203465      9.556979      1.781046
  H      -6.073325      9.434225      3.408295
  H      -6.584840      7.277749      4.565820
  H      -2.664039      5.553717      4.940712
  H      -3.300263      5.416853      2.482346
  H     -10.960874     -1.763660      2.316895
  H     -10.866011     -1.955716      4.079959
  H     -11.011624     -3.392129      3.036038
  H      -8.738589     -2.942292      2.072521
  H      -8.644710     -3.137712      3.828570
  H      -8.383885     -0.726057      1.030168
  H      -7.367498      1.527316      1.237848
  H      -6.712367      2.402051      3.485297
  H      -6.553700      2.905710      7.795790
  H      -8.217609     -1.196918      5.303947
  N      -3.887531      1.792481      3.439194
  H      -4.119894      0.878216      3.006674
  H      -3.931142      2.567794      2.774409
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640236416584
  N      -2.562084      0.712203      6.426820
  Mo     -3.855122      2.039268      5.333046
  N      -4.480663      3.023154      7.232327
  C      -4.014720      4.019026      8.164718
  C      -2.835123      3.483633      8.984671
  N      -1.802383      2.914368      8.144811
  C      -1.332002      1.578060      8.407282
  C      -1.305074      0.694216      7.154413
  C      -0.935021      3.820992      7.435644
  C      -0.936361      3.644055      5.894402
  N      -2.266369      3.477945      5.345348
  H      -0.490473      1.007417      6.484211
  H      -1.083637     -0.345767      7.449700
  H      -0.308868      1.568551      8.839687
  H      -2.003008      1.117896      9.145276
  H      -0.476186      4.538741      5.441509
  H      -0.325583      2.784245      5.593646
  H      -1.260834      4.848554      7.655766
  H       0.116343      3.735683      7.778139
  H      -4.833895      4.337841      8.831876
  H      -3.698451      4.912812      7.597279
  H      -3.203496      2.695755      9.655537
  H      -2.454249      4.304029      9.624893
  C      -5.269531     -4.051644      9.148261
  C      -6.444402     -3.732920      8.212971
  C      -6.016331     -3.655889      6.770158
  C      -6.081946     -4.776673      5.929705
  C      -5.675570     -4.706986      4.593364
  C      -5.197527     -3.510865      4.068795
  C      -5.109974     -2.380992      4.899011
  C      -4.675687     -1.095944      4.303433
  O      -4.765616     -0.847683      3.100857
  N      -4.157643     -0.134775      5.194039
  C      -3.100038     -0.397865      5.965091
  C      -5.515001     -2.462541      6.240282
  C      -3.070178      7.239934     -0.429920
  C      -2.534632      7.562347      0.972414
  C      -3.615573      7.501421      2.021233
  C      -4.407349      8.621999      2.309659
  C      -5.459587      8.546540      3.225695
  C      -5.742847      7.346364      3.871883
  C      -4.944489      6.220506      3.621005
  C      -5.306017      4.940623      4.303309
  O      -6.469803      4.610020      4.499543
  N      -4.254010      4.107746      4.698144
  C      -3.004489      4.500265      4.965710
  C      -3.891368      6.306787      2.697222
  C     -10.495992     -2.462050      3.136515
  C      -8.968555     -2.491929      2.988844
  C      -8.355088     -1.121336      3.126286
  C      -8.171491     -0.290834      2.010206
  C      -7.630284      0.990463      2.141998
  C      -7.227366      1.457370      3.391019
  C      -7.400810      0.637920      4.514995
  C      -7.022443      1.090106      5.869083
  O      -7.647592      0.781196      6.882837
  N      -5.878356      1.904995      5.987172
  C      -5.716914      2.641203      7.113047
  C      -7.985269     -0.629378      4.379487
  H      -4.810006     -5.016098      8.888118
  H      -4.490800     -3.277614      9.075754
  H      -5.604340     -4.102723     10.193729
  H      -7.222212     -4.503791      8.321657
  H      -6.899613     -2.774440      8.507412
  H      -6.472138     -5.716841      6.326728
  H      -5.744413     -5.591232      3.958055
  H      -4.898777     -3.428833      3.023668
  H      -2.691593     -1.405886      6.129766
  H      -5.496825     -1.568545      6.866845
  H      -2.265562      7.288974     -1.176848
  H      -3.506818      6.231089     -0.461326
  H      -3.853932      7.952813     -0.723323
  H      -1.731929      6.853679      1.230582
  H      -2.085267      8.567328      0.970776
  H      -4.198857      9.566690      1.801949
  H      -6.064559      9.430555      3.432953
  H      -6.572684      7.264494      4.574355
  H      -2.650957      5.540468      4.930198
  H      -3.294229      5.420911      2.465848
  H     -10.951253     -1.821325      2.367539
  H     -10.785186     -2.062445      4.119254
  H     -10.920141     -3.471175      3.036933
  H      -8.700639     -2.913030      2.007478
  H      -8.535846     -3.158237      3.751884
  H      -8.458720     -0.657241      1.021571
  H      -7.517319      1.625339      1.261619
  H      -6.819198      2.460082      3.511546
  H      -6.546678      2.895353      7.784848
  H      -8.121399     -1.245111      5.270944
  N      -3.882638      1.774241      3.435299
  H      -4.124014      0.860686      3.007212
  H      -3.926765      2.547363      2.768108
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640225539751
  N      -2.569545      0.713537      6.428370
  Mo     -3.857256      2.035061      5.319405
  N      -4.483895      3.024773      7.215550
  C      -4.025563      4.025168      8.145890
  C      -2.846077      3.497049      8.972034
  N      -1.810781      2.924038      8.137855
  C      -1.341087      1.588564      8.406665
  C      -1.313350      0.699338      7.157737
  C      -0.941585      3.826315      7.426138
  C      -0.940976      3.644314      5.885172
  N      -2.270109      3.476805      5.334773
  H      -0.498490      1.008564      6.485767
  H      -1.091485     -0.339247      7.457566
  H      -0.318820      1.581596      8.841216
  H      -2.012941      1.130908      9.145482
  H      -0.479480      4.537807      5.431394
  H      -0.330045      2.783615      5.587238
  H      -1.265300      4.855483      7.641938
  H       0.109508      3.739929      7.769358
  H      -4.847702      4.342636      8.809787
  H      -3.709893      4.917893      7.576295
  H      -3.214607      2.712913      9.647310
  H      -2.468134      4.322360      9.607739
  C      -5.258440     -4.051616      9.156495
  C      -6.433989     -3.729550      8.222757
  C      -6.009257     -3.658061      6.778505
  C      -6.083161     -4.779800      5.939726
  C      -5.679209     -4.713504      4.601896
  C      -5.196807     -3.520087      4.075155
  C      -5.102220     -2.390159      4.902320
  C      -4.669906     -1.107797      4.299632
  O      -4.752948     -0.871064      3.095190
  N      -4.153444     -0.139479      5.185628
  C      -3.102566     -0.398791      5.965008
  C      -5.504190     -2.467498      6.245202
  C      -3.078242      7.289702     -0.425748
  C      -2.532754      7.587869      0.978261
  C      -3.609200      7.518981      2.031599
  C      -4.390275      8.641902      2.340447
  C      -5.437671      8.561832      3.261894
  C      -5.726023      7.354491      3.892953
  C      -4.938937      6.225664      3.619749
  C      -5.304605      4.939655      4.286552
  O      -6.469729      4.614036      4.487187
  N      -4.254364      4.103498      4.676048
  C      -3.006416      4.497811      4.950895
  C      -3.890725      6.316486      2.691020
  C     -10.539000     -2.436904      3.131686
  C      -9.010598     -2.506000      3.004653
  C      -8.366802     -1.149706      3.136277
  C      -8.145300     -0.341167      2.011159
  C      -7.575923      0.928383      2.133094
  C      -7.182031      1.404004      3.381381
  C      -7.389982      0.605319      4.514830
  C      -7.019893      1.068701      5.868828
  O      -7.671664      0.799691      6.877684
  N      -5.866805      1.869000      5.989389
  C      -5.717146      2.634450      7.097429
  C      -8.004216     -0.649561      4.388817
  H      -4.805643     -5.019482      8.896774
  H      -4.475489     -3.282344      9.080711
  H      -5.591135     -4.098421     10.202869
  H      -7.213787     -4.497422      8.337488
  H      -6.884202     -2.768417      8.516397
  H      -6.478024     -5.717008      6.339107
  H      -5.754667     -5.597558      3.967036
  H      -4.903048     -3.440571      3.028089
  H      -2.692050     -1.405003      6.135438
  H      -5.483130     -1.571698      6.869241
  H      -2.277553      7.344282     -1.176601
  H      -3.521710      6.284155     -0.468850
  H      -3.859028      8.011977     -0.703843
  H      -1.733425      6.870097      1.221394
  H      -2.076877      8.589886      0.989321
  H      -4.176242      9.592042      1.845282
  H      -6.033971      9.447756      3.485460
  H      -6.552171      7.269907      4.599453
  H      -2.654349      5.538604      4.914984
  H      -3.300286      5.429988      2.444383
  H     -10.968380     -1.792762      2.350599
  H     -10.830760     -2.020500      4.106709
  H     -10.987171     -3.436052      3.035946
  H      -8.740023     -2.942883      2.030797
  H      -8.605415     -3.176380      3.778536
  H      -8.425213     -0.715158      1.023206
  H      -7.434535      1.547073      1.245198
  H      -6.752487      2.398713      3.495390
  H      -6.550458      2.889823      7.764534
  H      -8.167334     -1.248468      5.286891
  N      -3.869593      1.762869      3.420459
  H      -4.105587      0.851586      2.985538
  H      -3.896537      2.536903      2.753267
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640296756916
  N      -2.568733      0.711969      6.426393
  Mo     -3.857377      2.034331      5.318525
  N      -4.488038      3.023678      7.216793
  C      -4.025749      4.023257      8.146475
  C      -2.847123      3.493241      8.971866
  N      -1.811850      2.921465      8.136985
  C      -1.341222      1.586457      8.405693
  C      -1.312761      0.697688      7.156412
  C      -0.942880      3.825356      7.426554
  C      -0.940921      3.643456      5.885759
  N      -2.269614      3.474763      5.334319
  H      -0.497666      1.007926      6.485346
  H      -1.091148     -0.340931      7.455969
  H      -0.318799      1.579710      8.839856
  H      -2.012902      1.128488      9.144454
  H      -0.479973      4.537069      5.431615
  H      -0.329114      2.783202      5.588574
  H      -1.268798      4.853798      7.642371
  H       0.107947      3.740893      7.771135
  H      -4.846783      4.342815      8.810895
  H      -3.709515      4.915536      7.576491
  H      -3.216214      2.708310      9.645905
  H      -2.468879      4.317408      9.608813
  C      -5.245146     -4.051529      9.153059
  C      -6.425800     -3.730437      8.225637
  C      -6.007976     -3.657766      6.779369
  C      -6.085279     -4.779102      5.940478
  C      -5.685648     -4.713136      4.601464
  C      -5.204106     -3.520240      4.072789
  C      -5.106899     -2.389964      4.900029
  C      -4.671136     -1.108028      4.298784
  O      -4.765138     -0.865725      3.095553
  N      -4.152236     -0.142807      5.184608
  C      -3.100806     -0.400846      5.963710
  C      -5.504431     -2.467352      6.244191
  C      -3.074044      7.281089     -0.421845
  C      -2.529510      7.581815      0.982015
  C      -3.606644      7.516070      2.034645
  C      -4.387868      8.639768      2.340212
  C      -5.436077      8.562215      3.260886
  C      -5.725836      7.356517      3.894237
  C      -4.938783      6.226933      3.624414
  C      -5.305492      4.941961      4.293097
  O      -6.470551      4.618892      4.496680
  N      -4.255380      4.102145      4.676708
  C      -3.007160      4.495744      4.952570
  C      -3.889108      6.315423      2.697073
  C     -10.531042     -2.446988      3.133448
  C      -9.002183     -2.506357      3.008322
  C      -8.366858     -1.145188      3.134568
  C      -8.147339     -0.339126      2.007212
  C      -7.584290      0.933760      2.125791
  C      -7.192949      1.414715      3.373113
  C      -7.402940      0.619854      4.508886
  C      -7.038940      1.090444      5.861301
  O      -7.680266      0.803071      6.871718
  N      -5.882861      1.886542      5.983391
  C      -5.724362      2.642913      7.096632
  C      -8.011430     -0.637653      4.386106
  H      -4.792004     -5.018760      8.891694
  H      -4.463700     -3.281189      9.072737
  H      -5.572177     -4.098455     10.201241
  H      -7.205062     -4.498525      8.342929
  H      -6.875103     -2.769609      8.521664
  H      -6.478007     -5.716791      6.340899
  H      -5.762533     -5.597750      3.967531
  H      -4.910859     -3.441181      3.025726
  H      -2.690739     -1.407092      6.135100
  H      -5.478465     -1.572134      6.868794
  H      -2.272524      7.333423     -1.171967
  H      -3.518497      6.275944     -0.463523
  H      -3.853785      8.003586     -0.702327
  H      -1.730946      6.863968      1.227411
  H      -2.072810      8.583490      0.990991
  H      -4.173441      9.588834      1.843166
  H      -6.032268      9.448832      3.482069
  H      -6.552703      7.273377      4.600069
  H      -2.655287      5.536722      4.919029
  H      -3.298549      5.427880      2.454525
  H     -10.963830     -1.809762      2.348639
  H     -10.826915     -2.027756      4.106029
  H     -10.972049     -3.449754      3.042340
  H      -8.727718     -2.946204      2.036918
  H      -8.592859     -3.169421      3.786478
  H      -8.423555     -0.718271      1.020209
  H      -7.443757      1.550368      1.236356
  H      -6.766199      2.411085      3.483384
  H      -6.556302      2.903881      7.763061
  H      -8.175371     -1.233803      5.285973
  N      -3.870511      1.764759      3.420263
  H      -4.108748      0.851553      2.989025
  H      -3.900433      2.536922      2.751003
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640308023680
  N      -2.555141      0.705841      6.426459
  Mo     -3.846139      2.026055      5.321196
  N      -4.478522      3.014873      7.218036
  C      -4.017233      4.016351      8.146506
  C      -2.836998      3.488865      8.970835
  N      -1.801408      2.917410      8.135897
  C      -1.329677      1.582908      8.405286
  C      -1.299182      0.693628      7.156402
  C      -0.933620      3.821750      7.424410
  C      -0.930747      3.637410      5.883940
  N      -2.259107      3.466522      5.332133
  H      -0.484147      1.005489      6.486099
  H      -1.076200     -0.344528      7.456551
  H      -0.307347      1.576882      8.839671
  H      -2.001352      1.124973      9.144044
  H      -0.470932      4.530768      5.428112
  H      -0.317793      2.777352      5.588563
  H      -1.261494      4.849908      7.638641
  H       0.117108      3.739750      7.769721
  H      -4.838399      4.335222      8.811220
  H      -3.703492      4.908905      7.575566
  H      -3.204171      2.704218      9.646153
  H      -2.459188      4.314184      9.606504
  C      -5.266370     -4.025831      9.170779
  C      -6.443492     -3.711360      8.236942
  C      -6.020137     -3.647232      6.791853
  C      -6.097171     -4.772765      5.958846
  C      -5.693533     -4.715256      4.620986
  C      -5.206837     -3.526822      4.087135
  C      -5.108364     -2.392089      4.909268
  C      -4.664027     -1.114491      4.304628
  O      -4.758324     -0.871712      3.101114
  N      -4.140542     -0.150483      5.187803
  C      -3.087224     -0.407795      5.965467
  C      -5.511206     -2.461190      6.252163
  C      -3.099593      7.276324     -0.421122
  C      -2.551650      7.581989      0.980245
  C      -3.624366      7.512112      2.036875
  C      -4.411602      8.631366      2.342712
  C      -5.456968      8.548831      3.265926
  C      -5.737962      7.342608      3.901820
  C      -4.943994      6.217750      3.633133
  C      -5.302124      4.932104      4.305876
  O      -6.464807      4.600526      4.507132
  N      -4.247582      4.092862      4.680656
  C      -2.999436      4.487342      4.953293
  C      -3.897489      6.311142      2.702603
  C     -10.519032     -2.437602      3.107932
  C      -8.991132     -2.492850      2.972729
  C      -8.356820     -1.131944      3.110135
  C      -8.146284     -0.311436      1.991487
  C      -7.584970      0.961213      2.121967
  C      -7.187733      1.428177      3.372816
  C      -7.389524      0.619096      4.499654
  C      -7.018054      1.074383      5.854698
  O      -7.660837      0.785953      6.863448
  N      -5.870304      1.883191      5.977382
  C      -5.713772      2.629771      7.097406
  C      -7.994448     -0.638603      4.365093
  H      -4.810930     -4.994129      8.917784
  H      -4.485437     -3.255196      9.088556
  H      -5.597458     -4.066385     10.217906
  H      -7.223256     -4.478847      8.355254
  H      -6.894481     -2.748951      8.525080
  H      -6.493535     -5.707376      6.362820
  H      -5.770697     -5.603343      3.992015
  H      -4.908738     -3.454664      3.041139
  H      -2.676510     -1.413778      6.136919
  H      -5.484199     -1.563078      6.872422
  H      -2.300946      7.331334     -1.174024
  H      -3.539360      6.269091     -0.459830
  H      -3.883676      7.994590     -0.700166
  H      -1.748399      6.868782      1.223798
  H      -2.100104      8.585983      0.985908
  H      -4.204853      9.580789      1.843183
  H      -6.058348      9.431978      3.486872
  H      -6.562747      7.255234      4.609571
  H      -2.649039      5.528789      4.921779
  H      -3.303527      5.426420      2.458834
  H     -10.957689     -1.792899      2.332631
  H     -10.809677     -2.029262      4.086646
  H     -10.958667     -3.440161      3.009013
  H      -8.722100     -2.921794      1.995060
  H      -8.575635     -3.163159      3.741597
  H      -8.428147     -0.679249      1.001829
  H      -7.450793      1.588870      1.239376
  H      -6.762681      2.424097      3.492207
  H      -6.546529      2.885973      7.764631
  H      -8.151260     -1.246483      5.258502
  N      -3.867546      1.755412      3.424010
  H      -4.101963      0.839072      2.997588
  H      -3.910512      2.526008      2.753748
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640335291006
  N      -2.558034      0.703290      6.425638
  Mo     -3.845347      2.020900      5.312829
  N      -4.478079      3.015790      7.206409
  C      -4.018756      4.019872      8.132750
  C      -2.839721      3.494940      8.960923
  N      -1.803619      2.919406      8.129553
  C      -1.334219      1.584968      8.403525
  C      -1.303171      0.692083      7.157398
  C      -0.933692      3.819881      7.416138
  C      -0.929305      3.631292      5.876025
  N      -2.257157      3.460614      5.322751
  H      -0.486914      1.000591      6.486954
  H      -1.081614     -0.345460      7.460948
  H      -0.312666      1.579038      8.839788
  H      -2.007599      1.129897      9.142518
  H      -0.467718      4.523062      5.418923
  H      -0.317026      2.769829      5.583377
  H      -1.259626      4.849402      7.626848
  H       0.116625      3.736782      7.762504
  H      -4.840950      4.340631      8.795188
  H      -3.703510      4.910557      7.559724
  H      -3.208238      2.713354      9.639098
  H      -2.462108      4.322669      9.593563
  C      -5.273562     -4.017480      9.178483
  C      -6.448688     -3.703220      8.241846
  C      -6.023436     -3.645211      6.797222
  C      -6.104050     -4.772600      5.966991
  C      -5.699627     -4.719509      4.629031
  C      -5.209132     -3.533712      4.092778
  C      -5.107372     -2.397581      4.911993
  C      -4.662658     -1.122429      4.302919
  O      -4.749214     -0.886760      3.097763
  N      -4.138945     -0.155175      5.183329
  C      -3.089170     -0.411271      5.965366
  C      -5.510318     -2.462181      6.255071
  C      -3.103849      7.314327     -0.415776
  C      -2.551180      7.604568      0.987059
  C      -3.621334      7.526168      2.045830
  C      -4.405433      8.644132      2.364414
  C      -5.448580      8.554787      3.289587
  C      -5.729957      7.342977      3.914778
  C      -4.939131      6.219061      3.632926
  C      -5.297713      4.928153      4.294866
  O      -6.460440      4.598041      4.499342
  N      -4.243452      4.087492      4.666520
  C      -2.995741      4.481727      4.942028
  C      -3.895059      6.319218      2.700383
  C     -10.524096     -2.441593      3.113212
  C      -8.996015     -2.505921      2.982839
  C      -8.355303     -1.147609      3.114089
  C      -8.135961     -0.336698      1.990077
  C      -7.570442      0.934734      2.113500
  C      -7.178263      1.410028      3.362702
  C      -7.386526      0.609753      4.494727
  C      -7.020511      1.074085      5.848535
  O      -7.665807      0.791097      6.857402
  N      -5.867682      1.875082      5.971473
  C      -5.712923      2.629998      7.086079
  C      -7.995457     -0.647025      4.366898
  H      -4.820931     -4.988092      8.929198
  H      -4.490141     -3.249448      9.094703
  H      -5.606149     -4.053393     10.225308
  H      -7.230152     -4.468570      8.362422
  H      -6.897719     -2.738747      8.526176
  H      -6.504272     -5.704635      6.373100
  H      -5.779943     -5.608511      4.001743
  H      -4.911969     -3.464778      3.046179
  H      -2.678654     -1.416719      6.140301
  H      -5.481965     -1.562353      6.872824
  H      -2.307298      7.375077     -1.170477
  H      -3.545974      6.308463     -0.463087
  H      -3.887176      8.037112     -0.685138
  H      -1.748677      6.887266      1.220885
  H      -2.097637      8.607582      1.001864
  H      -4.197785      9.597822      1.873433
  H      -6.047614      9.436986      3.520460
  H      -6.553088      7.250725      4.623850
  H      -2.645050      5.523080      4.910658
  H      -3.303358      5.435916      2.446080
  H     -10.957058     -1.798896      2.333011
  H     -10.815194     -2.026079      4.088783
  H     -10.969123     -3.442206      3.018629
  H      -8.726365     -2.941697      2.008332
  H      -8.586842     -3.174763      3.756303
  H      -8.414721     -0.710733      1.001858
  H      -7.430176      1.555051      1.226651
  H      -6.751436      2.405752      3.477443
  H      -6.546522      2.889500      7.751091
  H      -8.157882     -1.247433      5.264273
  N      -3.862912      1.744849      3.415621
  H      -4.098181      0.829454      2.988512
  H      -3.900896      2.515256      2.744839
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640342762616
  N      -2.558430      0.702113      6.425205
  Mo     -3.844695      2.017026      5.306615
  N      -4.480010      3.014509      7.199331
  C      -4.022537      4.020728      8.124191
  C      -2.844061      3.498360      8.954834
  N      -1.806810      2.921817      8.125645
  C      -1.336839      1.588287      8.402976
  C      -1.304480      0.692777      7.158769
  C      -0.936333      3.821288      7.411679
  C      -0.929830      3.629566      5.871965
  N      -2.256950      3.456890      5.317300
  H      -0.487516      0.999826      6.488513
  H      -1.083290     -0.344104      7.464757
  H      -0.315609      1.584023      8.840027
  H      -2.010421      1.134361      9.142487
  H      -0.468276      4.520711      5.413658
  H      -0.316686      2.767958      5.581695
  H      -1.263126      4.851067      7.619783
  H       0.113616      3.739538      7.759568
  H      -4.845678      4.341967      8.785210
  H      -3.707497      4.910668      7.549834
  H      -3.213010      2.717857      9.634060
  H      -2.467710      4.327544      9.586321
  C      -5.266290     -4.014016      9.183265
  C      -6.443938     -3.696721      8.250757
  C      -6.024000     -3.642255      6.804415
  C      -6.113311     -4.770018      5.975534
  C      -5.712911     -4.720389      4.636109
  C      -5.218219     -3.537639      4.097012
  C      -5.108355     -2.401264      4.914539
  C      -4.659322     -1.129156      4.302578
  O      -4.748688     -0.895268      3.097235
  N      -4.134944     -0.160417      5.180644
  C      -3.087442     -0.413903      5.965923
  C      -5.507011     -2.462293      6.259120
  C      -3.101951      7.332298     -0.410586
  C      -2.547559      7.613276      0.993522
  C      -3.617371      7.531459      2.052406
  C      -4.399374      8.649347      2.376612
  C      -5.442134      8.557577      3.302034
  C      -5.725297      7.343279      3.921690
  C      -4.936826      6.219242      3.633697
  C      -5.296650      4.925838      4.289777
  O      -6.459591      4.596618      4.494758
  N      -4.242575      4.082650      4.656447
  C      -2.995602      4.477426      4.935797
  C      -3.892872      6.321878      2.701322
  C     -10.525179     -2.448146      3.115391
  C      -8.997507     -2.511555      2.979134
  C      -8.357071     -1.153117      3.109733
  C      -8.138195     -0.342471      1.985474
  C      -7.572468      0.928892      2.108367
  C      -7.178721      1.403974      3.357165
  C      -7.386767      0.603976      4.489563
  C      -7.020550      1.068675      5.843271
  O      -7.666891      0.786952      6.852002
  N      -5.866813      1.867929      5.966464
  C      -5.714563      2.628822      7.077521
  C      -7.997080     -0.652190      4.362487
  H      -4.818702     -4.987014      8.934079
  H      -4.480059     -3.249421      9.094671
  H      -5.594653     -4.046429     10.231558
  H      -7.227818     -4.458908      8.375493
  H      -6.888090     -2.730115      8.535552
  H      -6.516681     -5.699719      6.383901
  H      -5.799661     -5.609661      4.010040
  H      -4.924127     -3.471072      3.049363
  H      -2.676786     -1.418650      6.144565
  H      -5.471564     -1.561889      6.875700
  H      -2.305748      7.395281     -1.165496
  H      -3.546663      6.327813     -0.463120
  H      -3.883648      8.058595     -0.675258
  H      -1.746553      6.892792      1.222655
  H      -2.091746      8.615185      1.013716
  H      -4.190163      9.605002      1.890114
  H      -6.039357      9.439805      3.537469
  H      -6.548242      7.249203      4.630756
  H      -2.645699      5.519123      4.905575
  H      -3.302281      5.438801      2.443429
  H     -10.961500     -1.804945      2.337459
  H     -10.812784     -2.033736      4.092485
  H     -10.970069     -3.448912      3.021542
  H      -8.731224     -2.945987      2.003075
  H      -8.585215     -3.181142      3.750224
  H      -8.417566     -0.716647      0.997481
  H      -7.432811      1.549144      1.221362
  H      -6.751187      2.399459      3.471600
  H      -6.549755      2.889864      7.739869
  H      -8.159578     -1.252065      5.260158
  N      -3.857779      1.738402      3.409637
  H      -4.090958      0.822007      2.983090
  H      -3.893444      2.507450      2.737136
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640351181952
  N      -2.554186      0.697915      6.423966
  Mo     -3.838875      2.009362      5.299353
  N      -4.476675      3.011093      7.189809
  C      -4.021022      4.020487      8.112106
  C      -2.843040      3.501430      8.945619
  N      -1.804833      2.922357      8.119402
  C      -1.335374      1.589548      8.401144
  C      -1.301368      0.690638      7.159511
  C      -0.933316      3.819461      7.403807
  C      -0.924440      3.622800      5.864665
  N      -2.250776      3.448404      5.308254
  H      -0.483288      0.995721      6.489723
  H      -1.080818     -0.345430      7.468731
  H      -0.314693      1.586446      8.839513
  H      -2.009885      1.137785      9.141123
  H      -0.462308      4.512538      5.404246
  H      -0.310851      2.760364      5.577946
  H      -1.260348      4.849955      7.608023
  H       0.116143      3.738885      7.753467
  H      -4.845094      4.343197      8.771251
  H      -3.705970      4.908950      7.535433
  H      -3.212447      2.723177      9.627183
  H      -2.467526      4.332878      9.574598
  C      -5.279865     -3.996579      9.195342
  C      -6.455222     -3.681576      8.259189
  C      -6.032817     -3.635201      6.813287
  C      -6.126829     -4.765736      5.988792
  C      -5.724707     -4.723496      4.649621
  C      -5.223424     -3.545443      4.106436
  C      -5.108712     -2.406390      4.919651
  C      -4.653596     -1.138779      4.302975
  O      -4.738230     -0.910044      3.096242
  N      -4.126655     -0.168354      5.177290
  C      -3.081693     -0.419621      5.966309
  C      -5.509258     -2.460007      6.263983
  C      -3.116500      7.361447     -0.404464
  C      -2.555719      7.630175      0.999529
  C      -3.621247      7.540781      2.062088
  C      -4.402168      8.656336      2.396800
  C      -5.441577      8.558011      3.325262
  C      -5.722305      7.339411      3.937536
  C      -4.934616      6.217566      3.639185
  C      -5.291678      4.919974      4.288416
  O      -6.453724      4.588283      4.494167
  N      -4.236022      4.074027      4.645007
  C      -2.989641      4.468944      4.927002
  C      -3.894138      6.326709      2.703640
  C     -10.523784     -2.450474      3.113128
  C      -8.996543     -2.518447      2.974350
  C      -8.352086     -1.161697      3.102677
  C      -8.128359     -0.354523      1.976875
  C      -7.559626      0.915714      2.097810
  C      -7.167931      1.393114      3.346355
  C      -7.380594      0.596491      4.480256
  C      -7.016795      1.063939      5.833653
  O      -7.665674      0.785271      6.841595
  N      -5.861815      1.861153      5.957757
  C      -5.710954      2.624723      7.067260
  C      -7.993520     -0.658574      4.354930
  H      -4.834255     -4.972048      8.952363
  H      -4.491602     -3.234429      9.103745
  H      -5.609952     -4.022300     10.243273
  H      -7.240928     -4.441468      8.386401
  H      -6.897845     -2.712634      8.538398
  H      -6.535448     -5.691756      6.400287
  H      -5.815290     -5.614804      4.027005
  H      -4.927892     -3.484400      3.058878
  H      -2.671260     -1.423708      6.149146
  H      -5.470203     -1.557269      6.876872
  H      -2.323426      7.429394     -1.162220
  H      -3.562940      6.358081     -0.463163
  H      -3.898222      8.091036     -0.659826
  H      -1.754496      6.906985      1.219155
  H      -2.098757      8.631418      1.026073
  H      -4.194852      9.615300      1.916047
  H      -6.038140      9.438481      3.568799
  H      -6.542832      7.240399      4.648742
  H      -2.640529      5.510953      4.899028
  H      -3.304612      5.445478      2.437266
  H     -10.959635     -1.807087      2.335089
  H     -10.808456     -2.033893      4.090154
  H     -10.971726     -3.450075      3.021471
  H      -8.733092     -2.954615      1.998316
  H      -8.585083     -3.188499      3.745508
  H      -8.406394     -0.730498      0.989193
  H      -7.416258      1.533239      1.209503
  H      -6.738277      2.387833      3.459525
  H      -6.547389      2.887632      7.727292
  H      -8.159449     -1.255698      5.253811
  N      -3.851703      1.726576      3.403018
  H      -4.083085      0.808855      2.978608
  H      -3.889291      2.494115      2.728922
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640353544409
  N      -2.549088      0.691240      6.421875
  Mo     -3.832058      1.997791      5.289722
  N      -4.473399      3.005789      7.176152
  C      -4.020157      4.019457      8.095024
  C      -2.843181      3.504521      8.932624
  N      -1.803534      2.922006      8.110634
  C      -1.334732      1.590232      8.398463
  C      -1.298035      0.686675      7.160363
  C      -0.930575      3.815894      7.392873
  C      -0.918184      3.612203      5.854613
  N      -2.243382      3.435505      5.295674
  H      -0.478170      0.989084      6.491552
  H      -1.078475     -0.348278      7.474074
  H      -0.314892      1.588765      8.838826
  H      -2.010653      1.141420      9.138939
  H      -0.455096      4.499833      5.391133
  H      -0.304045      2.748483      5.573121
  H      -1.258014      4.847345      7.591627
  H       0.118128      3.737037      7.745183
  H      -4.845585      4.344546      8.751311
  H      -3.704593      4.905699      7.515207
  H      -3.213521      2.729198      9.617006
  H      -2.468836      4.338782      9.558535
  C      -5.287620     -3.974004      9.215611
  C      -6.462679     -3.661209      8.278401
  C      -6.041715     -3.625754      6.831796
  C      -6.145339     -4.759926      6.013582
  C      -5.745427     -4.727902      4.673515
  C      -5.236476     -3.556531      4.123187
  C      -5.111873     -2.413928      4.930265
  C      -4.648973     -1.152971      4.305953
  O      -4.732165     -0.930057      3.097937
  N      -4.118134     -0.179656      5.174458
  C      -3.075525     -0.428195      5.967318
  C      -5.510507     -2.457366      6.275483
  C      -3.131584      7.403853     -0.395198
  C      -2.564249      7.654713      1.009473
  C      -3.625319      7.553480      2.075373
  C      -4.405962      8.664868      2.424213
  C      -5.441986      8.556020      3.355186
  C      -5.719337      7.330981      3.955997
  C      -4.931574      6.213043      3.643759
  C      -5.285338      4.908854      4.281553
  O      -6.446127      4.575261      4.490571
  N      -4.227774      4.060746      4.628688
  C      -2.982191      4.455929      4.913467
  C      -3.894630      6.332698      2.705543
  C     -10.519706     -2.453980      3.105656
  C      -8.993343     -2.524809      2.959323
  C      -8.345589     -1.169537      3.087155
  C      -8.119243     -0.363125      1.961321
  C      -7.548894      0.906449      2.082416
  C      -7.158838      1.384143      3.331321
  C      -7.373427      0.588037      4.465160
  C      -7.011023      1.055529      5.818844
  O      -7.662261      0.778992      6.825795
  N      -5.856287      1.852933      5.943899
  C      -5.707251      2.618019      7.052706
  C      -7.987100     -0.666612      4.339433
  H      -4.845979     -4.952900      8.979319
  H      -4.496507     -3.215583      9.117740
  H      -5.616740     -3.990845     10.264008
  H      -7.250846     -4.417600      8.411196
  H      -6.901864     -2.689010      8.551661
  H      -6.560088     -5.680666      6.430733
  H      -5.843636     -5.621884      4.055927
  H      -4.942208     -3.503173      3.074902
  H      -2.666079     -1.431620      6.155909
  H      -5.463822     -1.551664      6.883390
  H      -2.341746      7.479719     -1.155548
  H      -3.579852      6.401967     -0.463949
  H      -3.913255      8.137664     -0.638256
  H      -1.762889      6.928013      1.216592
  H      -2.106012      8.655049      1.046282
  H      -4.201296      9.628799      1.952372
  H      -6.038661      9.433325      3.609600
  H      -6.537486      7.224061      4.668817
  H      -2.633752      5.498179      4.887283
  H      -3.305811      5.454744      2.427338
  H     -10.958107     -1.808725      2.330627
  H     -10.798632     -2.038039      4.084598
  H     -10.970111     -3.452547      3.015058
  H      -8.735461     -2.959856      1.981349
  H      -8.579738     -3.197059      3.727500
  H      -8.396741     -0.738962      0.973449
  H      -7.403663      1.523289      1.193954
  H      -6.728611      2.378512      3.445001
  H      -6.545183      2.882851      7.710074
  H      -8.154460     -1.263255      5.238391
  N      -3.845853      1.708525      3.394553
  H      -4.073606      0.788416      2.973785
  H      -3.888097      2.473741      2.718139
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640356091606
  N      -2.549325      0.693213      6.421482
  Mo     -3.833409      2.000647      5.290947
  N      -4.473866      3.006614      7.178902
  C      -4.020173      4.019429      8.098548
  C      -2.843034      3.503530      8.935248
  N      -1.803620      2.922183      8.112143
  C      -1.334149      1.590355      8.398557
  C      -1.298048      0.687872      7.159605
  C      -0.931231      3.817116      7.394931
  C      -0.919493      3.614821      5.856521
  N      -2.244953      3.438298      5.298102
  H      -0.478380      0.990784      6.490786
  H      -1.078533     -0.347396      7.472284
  H      -0.313987      1.588872      8.838160
  H      -2.009376      1.140694      9.139148
  H      -0.456841      4.502893      5.393467
  H      -0.305340      2.751450      5.574017
  H      -1.258961      4.848246      7.594865
  H       0.117643      3.738330      7.746758
  H      -4.845364      4.344039      8.755365
  H      -3.704721      4.906165      7.519417
  H      -3.213273      2.727193      9.618543
  H      -2.468629      4.336914      9.562307
  C      -5.289189     -3.977991      9.209986
  C      -6.463789     -3.664933      8.272308
  C      -6.041647     -3.626856      6.826077
  C      -6.143298     -4.760052      6.006258
  C      -5.742159     -4.725845      4.666589
  C      -5.233924     -3.553221      4.118295
  C      -5.111333     -2.411549      4.926968
  C      -4.649069     -1.149400      4.304594
  O      -4.730937     -0.925626      3.096629
  N      -4.119134     -0.176785      5.174372
  C      -3.076236     -0.425844      5.966768
  C      -5.511223     -2.457157      6.271756
  C      -3.125958      7.395521     -0.395989
  C      -2.561002      7.649326      1.009113
  C      -3.623974      7.550965      2.073386
  C      -4.405394      8.663203      2.417789
  C      -5.442842      8.556841      3.347474
  C      -5.720994      7.333464      3.951343
  C      -4.932611      6.214778      3.643430
  C      -5.286880      4.912224      4.284230
  O      -6.447924      4.577730      4.490318
  N      -4.229489      4.063912      4.631565
  C      -2.983860      4.458878      4.916546
  C      -3.894164      6.331944      2.706566
  C     -10.518423     -2.456842      3.114604
  C      -8.992372     -2.525224      2.963796
  C      -8.346294     -1.169077      3.090760
  C      -8.121399     -0.362572      1.964766
  C      -7.551912      0.907440      2.085424
  C      -7.161040      1.385419      3.333953
  C      -7.374565      0.589349      4.468054
  C      -7.011526      1.057037      5.821535
  O      -7.662168      0.780015      6.828763
  N      -5.856947      1.854678      5.946215
  C      -5.707815      2.619387      7.055264
  C      -7.987691     -0.665576      4.342842
  H      -4.846445     -4.956135      8.972635
  H      -4.498695     -3.218708      9.113805
  H      -5.619117     -3.996631     10.258102
  H      -7.251308     -4.422334      8.403162
  H      -6.904215     -2.693623      8.546731
  H      -6.557422     -5.681790      6.421834
  H      -5.838873     -5.619112      4.047727
  H      -4.938738     -3.498001      3.070364
  H      -2.667202     -1.429529      6.154871
  H      -5.466032     -1.552156      6.880822
  H      -2.334761      7.469464     -1.155118
  H      -3.574415      6.393617     -0.463313
  H      -3.906984      8.129022     -0.642068
  H      -1.760380      6.922714      1.219356
  H      -2.102350      8.649532      1.044440
  H      -4.200129      9.625849      1.943584
  H      -6.040018      9.434778      3.598520
  H      -6.540221      7.228487      4.663211
  H      -2.635361      5.501128      4.890796
  H      -3.304566      5.453318      2.432080
  H     -10.960076     -1.811837      2.341215
  H     -10.795154     -2.041878      4.094588
  H     -10.967516     -3.456077      3.024793
  H      -8.736630     -2.959283      1.984823
  H      -8.575459     -3.197225      3.730404
  H      -8.399199     -0.738679      0.977080
  H      -7.407764      1.524325      1.196809
  H      -6.731085      2.379983      3.447151
  H      -6.545631      2.883758      7.712948
  H      -8.154211     -1.262233      5.241944
  N      -3.848425      1.713158      3.395641
  H      -4.076461      0.793250      2.974443
  H      -3.891243      2.478713      2.719654
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5658577-HRbg/orca E -6149.640357246018
  N      -2.550032      0.694232      6.421383
  Mo     -3.834721      2.002529      5.292026
  N      -4.474748      3.007069      7.180842
  C      -4.020695      4.019001      8.101315
  C      -2.843768      3.502034      8.937614
  N      -1.804362      2.921523      8.113925
  C      -1.334626      1.589551      8.399194
  C      -1.298758      0.688037      7.159485
  C      -0.932184      3.817190      7.397345
  C      -0.920707      3.616120      5.858805
  N      -2.246273      3.440056      5.300504
  H      -0.479049      0.991294      6.490877
  H      -1.079423     -0.347530      7.471293
  H      -0.314348      1.587875      8.838523
  H      -2.009605      1.139222      9.139607
  H      -0.458090      4.504493      5.396292
  H      -0.306648      2.752922      5.575569
  H      -1.259982      4.848108      7.598244
  H       0.116753      3.738227      7.748957
  H      -4.845812      4.343413      8.758315
  H      -3.704893      4.906049      7.522861
  H      -3.214225      2.724908      9.619898
  H      -2.469382      4.334627      9.565746
  C      -5.287512     -3.981056      9.206997
  C      -6.462450     -3.668111      8.269714
  C      -6.040432     -3.628082      6.823475
  C      -6.140837     -4.760652      6.002617
  C      -5.739666     -4.724792      4.662989
  C      -5.232650     -3.551124      4.115805
  C      -5.111373     -2.410033      4.925477
  C      -4.650203     -1.146966      4.304129
  O      -4.732396     -0.922423      3.096344
  N      -4.120889     -0.174601      5.174704
  C      -3.077624     -0.424366      5.966531
  C      -5.511329     -2.457286      6.270199
  C      -3.123548      7.391135     -0.398288
  C      -2.559168      7.645649      1.006912
  C      -3.622783      7.549217      2.070734
  C      -4.403969      8.662220      2.413223
  C      -5.441833      8.557532      3.342639
  C      -5.720672      7.335113      3.948160
  C      -4.932558      6.215717      3.642165
  C      -5.287541      4.914096      4.284460
  O      -6.448809      4.580121      4.490162
  N      -4.230559      4.066087      4.633710
  C      -2.984894      4.460802      4.918862
  C      -3.893710      6.331198      2.705519
  C     -10.517434     -2.458022      3.119579
  C      -8.991656     -2.524602      2.965136
  C      -8.346733     -1.167916      3.092074
  C      -8.122408     -0.361149      1.966199
  C      -7.553633      0.909180      2.087025
  C      -7.162803      1.387166      3.335542
  C      -7.375956      0.590898      4.469608
  C      -7.012810      1.058434      5.823146
  O      -7.663115      0.780859      6.830447
  N      -5.858405      1.856317      5.947756
  C      -5.708852      2.620318      7.057204
  C      -7.988490     -0.664284      4.344253
  H      -4.843853     -4.958510      8.968509
  H      -4.497744     -3.220921      9.111660
  H      -5.617409     -4.001189     10.255096
  H      -7.249171     -4.426482      8.399759
  H      -6.903878     -2.697565      8.545226
  H      -6.553946     -5.683197      6.417411
  H      -5.835377     -5.617597      4.043302
  H      -4.937403     -3.494583      3.067956
  H      -2.669245     -1.428388      6.154259
  H      -5.467210     -1.552752      6.880048
  H      -2.331879      7.463860     -1.157049
  H      -3.572725      6.389510     -0.465059
  H      -3.903888      8.125015     -0.645422
  H      -1.759400      6.918432      1.218310
  H      -2.099538      8.645432      1.041601
  H      -4.198177      9.624130      1.937748
  H      -6.038799      9.436029      3.592228
  H      -6.540178      7.231508      4.659901
  H      -2.636106      5.502961      4.893146
  H      -3.304300      5.451988      2.432486
  H     -10.961570     -1.812704      2.347874
  H     -10.792320     -2.044330      4.100625
  H     -10.965650     -3.457661      3.029837
  H      -8.737715     -2.957378      1.985131
  H      -8.572190     -3.196901      3.730083
  H      -8.399997     -0.737248      0.978452
  H      -7.409908      1.526243      1.198459
  H      -6.733245      2.381915      3.448788
  H      -6.546355      2.884371      7.715410
  H      -8.154660     -1.261181      5.243263
  N      -3.850625      1.716339      3.396605
  H      -4.078662      0.796645      2.974843
  H      -3.893933      2.482347      2.721165
