124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.512221222560
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  N      -4.708442     -1.497800      5.748861
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.578827423403
  N      -3.490686     -3.506212      2.168011
  C      -3.051743     -4.364184      1.076687
  C      -2.683069     -5.747241      1.615641
  N      -3.621760     -6.149441      2.672953
  C      -4.903036     -6.611467      2.115041
  C      -6.016187     -6.425869      3.146627
  N      -5.858477     -5.128725      3.787769
  Mo     -4.031837     -4.421833      3.824339
  N      -2.769462     -5.244339      5.100344
  C      -2.100171     -6.428676      4.577907
  C      -3.030407     -7.136987      3.587772
  H      -1.827935     -7.144840      5.366249
  H      -1.157563     -6.160906      4.067779
  H      -3.849970     -7.584486      4.161380
  H      -2.502413     -7.932851      3.035693
  H      -6.980889     -6.516065      2.622158
  H      -5.983991     -7.246275      3.890455
  H      -5.133698     -5.969934      1.257072
  H      -4.837748     -7.657715      1.772328
  H      -2.164055     -3.964672      0.562411
  H      -3.844481     -4.461453      0.306925
  H      -1.688710     -5.675963      2.068220
  H      -2.648664     -6.492355      0.802912
  C      -3.591831     -1.637468      0.481146
  C      -3.385728     -2.080910      1.937664
  C      -2.050768     -1.482596      2.508784
  C      -0.828145     -2.207265      2.037622
  C      -0.417409     -3.367221      2.700405
  C       0.684349     -4.086366      2.255014
  C       1.418773     -3.662213      1.149380
  C       2.641157     -4.420468      0.686578
  C       3.898625     -3.629178      0.966712
  C       4.683637     -3.128116     -0.070619
  C       5.826040     -2.380629      0.199101
  C       6.196344     -2.122596      1.513678
  C       5.418573     -2.617334      2.556783
  C       4.279273     -3.363322      2.284057
  C       1.021334     -2.493646      0.497291
  C      -0.086548     -1.778351      0.933376
  C      -7.904993     -5.419648      5.195934
  C      -7.083277     -4.525519      4.253657
  C      -7.971049     -4.012897      3.073201
  C      -8.906893     -2.932700      3.522569
  C     -10.241418     -3.201635      3.835784
  C     -11.083126     -2.199167      4.298220
  C     -10.617575     -0.893873      4.464833
  C     -11.543231      0.184818      4.981017
  C     -12.080960     -0.164752      6.348945
  C     -13.438065     -0.410210      6.553190
  C     -13.917609     -0.749808      7.814809
  C     -13.042246     -0.850188      8.889767
  C     -11.684889     -0.609160      8.695949
  C     -11.209704     -0.270279      7.435665
  C      -9.286538     -0.621339      4.151352
  C      -8.446136     -1.624733      3.685493
  C      -3.214603     -6.075488      7.403054
  C      -2.607822     -4.976232      6.510995
  C      -1.155871     -4.591304      6.957886
  C      -0.114334     -5.673602      6.950197
  C      -0.035873     -6.624142      7.973390
  C       0.925842     -7.625112      7.949266
  C       1.855727     -7.702666      6.911095
  C       2.909954     -8.786303      6.909495
  C       3.866483     -8.607493      8.066144
  C       3.920138     -9.528813      9.111097
  C       4.791336     -9.341732     10.180087
  C       5.620068     -8.226545     10.217475
  C       5.572450     -7.299604      9.180028
  C       4.701793     -7.489168      8.114816
  C       1.807074     -6.732989      5.911017
  C       0.840668     -5.735198      5.934408
  H      -4.509061     -2.076108      0.078164
  H      -2.754478     -1.933006     -0.155280
  H      -3.686593     -0.549668      0.441775
  H      -4.187820     -1.606747      2.525873
  H      -2.003860     -0.423101      2.234523
  H      -2.108061     -1.567449      3.600163
  H      -0.992881     -3.708250      3.559005
  H       0.983318     -4.995805      2.771351
  H       2.568290     -4.619151     -0.388983
  H       2.688772     -5.382326      1.211086
  H       4.401632     -3.326326     -1.101523
  H       6.427890     -1.998927     -0.620594
  H       7.087376     -1.539395      1.725676
  H       5.701957     -2.420241      3.586641
  H       3.672014     -3.742400      3.101580
  H       1.589216     -2.141334     -0.359993
  H      -0.379312     -0.871760      0.410111
  H      -7.271050     -5.778681      6.011881
  H      -8.733908     -4.848980      5.620970
  H      -8.314391     -6.285246      4.667573
  H      -6.785643     -3.635243      4.824340
  H      -7.284624     -3.623895      2.310514
  H      -8.537652     -4.847313      2.644888
  H     -10.627320     -4.210124      3.711032
  H     -12.117936     -2.430557      4.536739
  H     -10.997598      1.134339      5.033690
  H     -12.380130      0.312425      4.283641
  H     -14.129347     -0.332945      5.717827
  H     -14.978119     -0.936699      7.957379
  H     -13.414997     -1.114978      9.874680
  H     -10.994994     -0.686697      9.531259
  H     -10.149029     -0.087385      7.286743
  H      -8.904152      0.389617      4.267387
  H      -7.414410     -1.393023      3.432322
  H      -4.241389     -6.265405      7.076289
  H      -2.652829     -7.010210      7.340605
  H      -3.232128     -5.751682      8.446744
  H      -3.197723     -4.066172      6.699282
  H      -0.829201     -3.778379      6.298425
  H      -1.242656     -4.191929      7.975851
  H      -0.729474     -6.574308      8.807354
  H       0.964969     -8.353518      8.755046
  H       3.466788     -8.749152      5.965774
  H       2.427981     -9.768172      6.984669
  H       3.277154    -10.404998      9.088452
  H       4.822101    -10.069755     10.985612
  H       6.301109     -8.079488     11.050233
  H       6.216923     -6.425615      9.202575
  H       4.664450     -6.761099      7.309050
  H       2.537198     -6.756915      5.105382
  H       0.827358     -4.980864      5.153146
  N      -4.439418     -2.711645      4.954814
  N      -4.690773     -1.660478      5.648109
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.616554538241
  N      -3.486199     -3.496015      2.167446
  C      -3.046628     -4.359784      1.066474
  C      -2.682951     -5.746010      1.602464
  N      -3.630465     -6.150182      2.667237
  C      -4.923967     -6.612151      2.105658
  C      -6.036309     -6.424606      3.140410
  N      -5.875081     -5.119226      3.789917
  Mo     -4.041031     -4.405494      3.833516
  N      -2.772655     -5.246824      5.105001
  C      -2.101412     -6.441304      4.577324
  C      -3.035030     -7.148266      3.586807
  H      -1.830402     -7.159536      5.365558
  H      -1.157203     -6.174469      4.068689
  H      -3.856880     -7.595906      4.159736
  H      -2.510150     -7.944808      3.031207
  H      -7.002303     -6.512115      2.615468
  H      -6.006545     -7.246427      3.883153
  H      -5.152570     -5.968541      1.246799
  H      -4.859994     -7.658519      1.760697
  H      -2.155891     -3.963076      0.553970
  H      -3.838857     -4.450397      0.295247
  H      -1.687323     -5.680267      2.057088
  H      -2.650677     -6.491559      0.789001
  C      -3.577178     -1.622396      0.480577
  C      -3.372603     -2.061578      1.937903
  C      -2.035842     -1.472572      2.513305
  C      -0.811304     -2.202731      2.045970
  C      -0.402113     -3.367363      2.709116
  C       0.700520     -4.091951      2.262774
  C       1.440162     -3.669607      1.155963
  C       2.660882     -4.436288      0.696724
  C       3.931220     -3.661020      0.975885
  C       4.724706     -3.171757     -0.065234
  C       5.881037     -2.437595      0.202499
  C       6.257121     -2.181427      1.519487
  C       5.470934     -2.664686      2.566889
  C       4.318116     -3.396940      2.295715
  C       1.046273     -2.495724      0.503727
  C      -0.063047     -1.775572      0.940554
  C      -7.926099     -5.414779      5.197408
  C      -7.109118     -4.513785      4.258848
  C      -7.994016     -3.996890      3.078810
  C      -8.936369     -2.918693      3.527950
  C     -10.275308     -3.192687      3.834360
  C     -11.124879     -2.192359      4.297866
  C     -10.663558     -0.882862      4.472593
  C     -11.594625      0.194036      4.989195
  C     -12.144751     -0.152371      6.355445
  C     -13.507432     -0.395023      6.549075
  C     -14.000914     -0.732519      7.810306
  C     -13.133514     -0.833402      8.896066
  C     -11.770146     -0.594926      8.713144
  C     -11.281730     -0.258449      7.453429
  C      -9.328420     -0.605325      4.165778
  C      -8.479569     -1.606749      3.698889
  C      -3.221837     -6.080784      7.410323
  C      -2.611460     -4.979025      6.525680
  C      -1.161128     -4.592974      6.969741
  C      -0.111201     -5.670289      6.958260
  C      -0.022474     -6.627566      7.979453
  C       0.949624     -7.623454      7.948847
  C       1.880523     -7.690240      6.905551
  C       2.945871     -8.765812      6.895047
  C       3.912459     -8.592793      8.047251
  C       3.979642     -9.525939      9.085495
  C       4.860817     -9.344685     10.152538
  C       5.686561     -8.223117     10.194469
  C       5.625753     -7.284066      9.163388
  C       4.745208     -7.468196      8.100822
  C       1.820807     -6.714225      5.907541
  C       0.844111     -5.721277      5.938117
  H      -4.498755     -2.057121      0.075778
  H      -2.740108     -1.923750     -0.158646
  H      -3.666220     -0.531566      0.438548
  H      -4.172322     -1.581854      2.524967
  H      -1.983425     -0.411021      2.238946
  H      -2.097949     -1.556051      3.606169
  H      -0.978588     -3.709800      3.568994
  H       0.996817     -5.005179      2.779418
  H       2.588569     -4.636428     -0.380597
  H       2.696219     -5.399850      1.223197
  H       4.437648     -3.369077     -1.097779
  H       6.488748     -2.065209     -0.620597
  H       7.158513     -1.608959      1.730259
  H       5.758321     -2.469221      3.598698
  H       3.704623     -3.766524      3.116838
  H       1.617670     -2.142953     -0.354525
  H      -0.353038     -0.865412      0.416323
  H      -7.290503     -5.776205      6.014700
  H      -8.759745     -4.848638      5.626272
  H      -8.334036     -6.282517      4.665074
  H      -6.814489     -3.624521      4.833364
  H      -7.305196     -3.602864      2.318449
  H      -8.558893     -4.832011      2.643430
  H     -10.657973     -4.204590      3.703280
  H     -12.162627     -2.429071      4.531052
  H     -11.047848      1.144995      5.045078
  H     -12.429236      0.323675      4.286362
  H     -14.191966     -0.317100      5.704731
  H     -15.065677     -0.917169      7.943628
  H     -13.516468     -1.096374      9.880427
  H     -11.085987     -0.672676      9.556535
  H     -10.216447     -0.078060      7.313705
  H      -8.949171      0.408925      4.288455
  H      -7.444651     -1.369369      3.452291
  H      -4.250922     -6.268851      7.081798
  H      -2.661050     -7.019475      7.345735
  H      -3.240545     -5.761885      8.458563
  H      -3.199257     -4.068427      6.717407
  H      -0.837736     -3.775602      6.311157
  H      -1.249557     -4.194617      7.990362
  H      -0.716545     -6.586435      8.817219
  H       0.996411     -8.356370      8.753856
  H       3.496956     -8.717948      5.946190
  H       2.471474     -9.753838      6.965984
  H       3.338822    -10.406940      9.058553
  H       4.901392    -10.082270     10.952419
  H       6.375150     -8.080386     11.025178
  H       6.267591     -6.404989      9.189055
  H       4.697855     -6.730328      7.300652
  H       2.550920     -6.729038      5.098004
  H       0.822713     -4.961508      5.158660
  N      -4.439293     -2.720458      4.946939
  N      -4.661791     -1.785992      5.561365
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.621369259727
  N      -3.450139     -3.494381      2.204344
  C      -3.032355     -4.363277      1.095870
  C      -2.717440     -5.758780      1.622568
  N      -3.693021     -6.144473      2.673941
  C      -4.995324     -6.569679      2.091291
  C      -6.110673     -6.362410      3.112683
  N      -5.926561     -5.062677      3.775503
  Mo     -4.075204     -4.383944      3.861816
  N      -2.843505     -5.289912      5.131436
  C      -2.188399     -6.491012      4.592163
  C      -3.128494     -7.167213      3.592675
  H      -1.942253     -7.223033      5.377209
  H      -1.231157     -6.239757      4.099876
  H      -3.968047     -7.604925      4.150039
  H      -2.619264     -7.967884      3.026985
  H      -7.073287     -6.422446      2.575272
  H      -6.113363     -7.190715      3.848841
  H      -5.192045     -5.916725      1.229683
  H      -4.948305     -7.615652      1.740008
  H      -2.122813     -3.990919      0.597030
  H      -3.818244     -4.418122      0.315080
  H      -1.726172     -5.733720      2.092866
  H      -2.699951     -6.501767      0.805201
  C      -3.464290     -1.611671      0.531492
  C      -3.286631     -2.057361      1.989129
  C      -1.940284     -1.520340      2.589988
  C      -0.720126     -2.276342      2.145063
  C      -0.334300     -3.442129      2.823942
  C       0.746841     -4.203817      2.380684
  C       1.498146     -3.813235      1.267398
  C       2.699262     -4.619093      0.816878
  C       4.002985     -3.900117      1.102743
  C       4.823125     -3.446226      0.063999
  C       6.011697     -2.763230      0.336435
  C       6.395752     -2.526230      1.656507
  C       5.584449     -2.976720      2.702065
  C       4.398663     -3.655646      2.425786
  C       1.136646     -2.631031      0.607224
  C       0.043820     -1.878461      1.036980
  C      -7.991375     -5.343353      5.161952
  C      -7.157259     -4.437802      4.245229
  C      -8.018001     -3.882997      3.066273
  C      -8.977443     -2.820858      3.524658
  C     -10.326674     -3.107134      3.779307
  C     -11.192500     -2.127022      4.260699
  C     -10.739070     -0.823669      4.503464
  C     -11.685334      0.232825      5.039440
  C     -12.279052     -0.152483      6.378777
  C     -13.650189     -0.391423      6.523167
  C     -14.185980     -0.767099      7.758286
  C     -13.352957     -0.907872      8.868392
  C     -11.981499     -0.670690      8.735617
  C     -11.451148     -0.298239      7.501435
  C      -9.394356     -0.533334      4.246692
  C      -8.527980     -1.515350      3.764754
  C      -3.287555     -6.204192      7.407731
  C      -2.708077     -5.055456      6.566196
  C      -1.279762     -4.620381      7.025226
  C      -0.165260     -5.630441      6.946701
  C      -0.015405     -6.651001      7.899855
  C       1.020828     -7.578322      7.805371
  C       1.952422     -7.517112      6.759520
  C       3.091387     -8.513892      6.681261
  C       4.069414     -8.348740      7.827485
  C       4.218764     -9.339106      8.804628
  C       5.107981     -9.166375      9.869046
  C       5.862045     -7.996841      9.968223
  C       5.721340     -7.001532      8.996707
  C       4.831710     -7.176964      7.938110
  C       1.823941     -6.484273      5.824831
  C       0.787923     -5.555412      5.923596
  H      -4.399596     -2.011131      0.114359
  H      -2.631604     -1.940566     -0.105169
  H      -3.512604     -0.515281      0.489847
  H      -4.077147     -1.555531      2.570761
  H      -1.853413     -0.456336      2.323573
  H      -2.026001     -1.599885      3.683434
  H      -0.912039     -3.759050      3.695492
  H       1.020068     -5.121643      2.907853
  H       2.628227     -4.821249     -0.262315
  H       2.692381     -5.587273      1.340270
  H       4.529157     -3.630598     -0.971880
  H       6.639091     -2.416250     -0.486434
  H       7.323241     -1.993502      1.871604
  H       5.877686     -2.795795      3.737630
  H       3.763521     -3.996518      3.246811
  H       1.721107     -2.296813     -0.253186
  H      -0.223982     -0.964338      0.502195
  H      -7.369177     -5.724303      5.984527
  H      -8.827931     -4.775726      5.591079
  H      -8.404884     -6.201655      4.612431
  H      -6.851365     -3.563795      4.838133
  H      -7.314789     -3.464422      2.330016
  H      -8.571487     -4.705783      2.588464
  H     -10.703286     -4.116134      3.595773
  H     -12.237703     -2.376423      4.457722
  H     -11.139043      1.182878      5.139924
  H     -12.501631      0.395263      4.318783
  H     -14.308076     -0.281263      5.657957
  H     -15.257939     -0.949731      7.852018
  H     -13.768839     -1.200573      9.833683
  H     -11.322818     -0.778777      9.599110
  H     -10.377684     -0.123142      7.400387
  H      -9.019734      0.477074      4.426532
  H      -7.481684     -1.267802      3.568815
  H      -4.313020     -6.412982      7.072318
  H      -2.697899     -7.126187      7.314129
  H      -3.316155     -5.924797      8.470379
  H      -3.326735     -4.170303      6.779365
  H      -1.006590     -3.746077      6.415606
  H      -1.384654     -4.280141      8.067899
  H      -0.712094     -6.711717      8.738005
  H       1.119610     -8.357300      8.564919
  H       3.621384     -8.376288      5.726757
  H       2.688491     -9.537800      6.695527
  H       3.633563    -10.258699      8.731233
  H       5.211361     -9.949545     10.622113
  H       6.557599     -7.860244     10.797575
  H       6.307865     -6.083822      9.066601
  H       4.719516     -6.392630      7.186123
  H       2.552577     -6.399139      5.014576
  H       0.717304     -4.744368      5.196201
  N      -4.445777     -2.717302      4.959920
  N      -4.657404     -1.777786      5.573556
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.623985536100
  N      -3.408332     -3.496111      2.249362
  C      -3.000013     -4.375221      1.146737
  C      -2.724206     -5.769185      1.679195
  N      -3.725925     -6.134226      2.716776
  C      -5.033929     -6.534043      2.121752
  C      -6.148516     -6.308518      3.133059
  N      -5.952989     -5.008976      3.796548
  Mo     -4.093183     -4.341999      3.911556
  N      -2.885596     -5.296206      5.174660
  C      -2.237975     -6.501573      4.635309
  C      -3.182922     -7.166721      3.642934
  H      -2.002573     -7.233074      5.424478
  H      -1.273563     -6.261215      4.152221
  H      -4.034169     -7.595314      4.191050
  H      -2.687030     -7.972330      3.071053
  H      -7.109493     -6.354154      2.589867
  H      -6.173028     -7.135779      3.869584
  H      -5.202031     -5.881188      1.253065
  H      -4.995329     -7.581380      1.771929
  H      -2.074311     -4.021217      0.663041
  H      -3.774505     -4.408232      0.354582
  H      -1.742784     -5.773517      2.170758
  H      -2.712385     -6.519478      0.867697
  C      -3.371300     -1.614530      0.576748
  C      -3.210243     -2.056890      2.035170
  C      -1.858783     -1.574828      2.652563
  C      -0.653579     -2.364368      2.224755
  C      -0.324950     -3.552537      2.895967
  C       0.740380     -4.348355      2.470706
  C       1.535999     -3.972018      1.381009
  C       2.728032     -4.809029      0.960830
  C       4.052278     -4.157109      1.308706
  C       4.931328     -3.722673      0.308802
  C       6.142544     -3.103932      0.637392
  C       6.491137     -2.913572      1.976177
  C       5.620919     -3.345438      2.983811
  C       4.412784     -3.959041      2.651126
  C       1.228406     -2.770271      0.724542
  C       0.148537     -1.985979      1.134907
  C      -8.022312     -5.275038      5.174753
  C      -7.183288     -4.369128      4.266691
  C      -8.023995     -3.797113      3.087173
  C      -9.007657     -2.752911      3.541021
  C     -10.363658     -3.056065      3.743947
  C     -11.254800     -2.096454      4.224052
  C     -10.821851     -0.794571      4.515752
  C     -11.791513      0.242644      5.048023
  C     -12.430257     -0.159836      6.361868
  C     -13.807554     -0.395916      6.456943
  C     -14.387780     -0.786295      7.669005
  C     -13.593302     -0.944284      8.806441
  C     -12.215770     -0.709585      8.723496
  C     -11.641631     -0.323386      7.511985
  C      -9.470553     -0.487530      4.311045
  C      -8.577827     -1.449812      3.832772
  C      -3.309624     -6.246768      7.445162
  C      -2.770463     -5.071885      6.618905
  C      -1.360378     -4.589007      7.063982
  C      -0.202902     -5.540917      6.908579
  C       0.014387     -6.611897      7.793190
  C       1.089039     -7.484222      7.619084
  C       1.990603     -7.320136      6.555939
  C       3.173163     -8.253707      6.390639
  C       4.193159     -8.111012      7.503440
  C       4.425839     -9.150017      8.413371
  C       5.354308     -9.002178      9.449647
  C       6.066088     -7.808688      9.587078
  C       5.842971     -6.764410      8.682126
  C       4.913737     -6.915463      7.652518
  C       1.789872     -6.242055      5.685571
  C       0.717064     -5.366339      5.864861
  H      -4.319018     -1.983052      0.155344
  H      -2.548018     -1.969533     -0.061469
  H      -3.382903     -0.515195      0.528478
  H      -3.987968     -1.534312      2.614798
  H      -1.733294     -0.508792      2.399959
  H      -1.966236     -1.653283      3.745442
  H      -0.930683     -3.860239      3.753477
  H       0.969412     -5.279924      2.998820
  H       2.693125     -4.993591     -0.124818
  H       2.664145     -5.789964      1.459292
  H       4.664007     -3.872711     -0.741465
  H       6.815413     -2.770954     -0.156811
  H       7.436353     -2.431087      2.235632
  H       5.885720     -3.200874      4.034254
  H       3.730882     -4.282998      3.443503
  H       1.849108     -2.442004     -0.114712
  H      -0.073701     -1.054886      0.605002
  H      -7.407645     -5.661996      6.002277
  H      -8.863683     -4.709654      5.602799
  H      -8.438463     -6.131729      4.620738
  H      -6.869144     -3.502173      4.866612
  H      -7.311570     -3.359080      2.369546
  H      -8.559686     -4.615008      2.577244
  H     -10.724281     -4.064858      3.520932
  H     -12.304365     -2.362097      4.382593
  H     -11.252846      1.195455      5.177685
  H     -12.586864      0.422874      4.306027
  H     -14.434436     -0.270953      5.568943
  H     -15.464387     -0.966644      7.722856
  H     -14.043334     -1.248435      9.754409
  H     -11.586310     -0.829986      9.608817
  H     -10.562753     -0.152444      7.450104
  H      -9.111329      0.522108      4.532098
  H      -7.525278     -1.187550      3.686740
  H      -4.332849     -6.485039      7.118053
  H      -2.693456     -7.152117      7.341468
  H      -3.337524     -5.984595      8.514316
  H      -3.416729     -4.208375      6.841873
  H      -1.143915     -3.675766      6.487404
  H      -1.454792     -4.288885      8.122294
  H      -0.661467     -6.757012      8.640587
  H       1.242269     -8.301191      8.330928
  H       3.656560     -8.043966      5.422662
  H       2.822155     -9.297785      6.358038
  H       3.873242    -10.088368      8.307618
  H       5.521393     -9.824093     10.150319
  H       6.792265     -7.690886     10.394770
  H       6.396364     -5.827248      8.781599
  H       4.736665     -6.092105      6.954061
  H       2.492204     -6.078795      4.861399
  H       0.591770     -4.519412      5.184574
  N      -4.447501     -2.701811      4.963049
  N      -4.658854     -1.747579      5.564688
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.624821805770
  N      -3.355350     -3.490131      2.134979
  C      -2.968606     -4.392011      1.045637
  C      -2.696409     -5.775728      1.601159
  N      -3.694104     -6.113501      2.654056
  C      -5.014655     -6.502519      2.080852
  C      -6.107979     -6.254863      3.106267
  N      -5.894670     -4.949510      3.751065
  Mo     -4.030836     -4.278435      3.832852
  N      -2.818309     -5.247018      5.084536
  C      -2.194772     -6.473128      4.564325
  C      -3.157331     -7.139173      3.594793
  H      -1.963678     -7.190304      5.367338
  H      -1.228308     -6.258137      4.074437
  H      -4.011660     -7.547631      4.153238
  H      -2.682615     -7.959924      3.025688
  H      -7.079787     -6.299179      2.582331
  H      -6.128143     -7.072809      3.853026
  H      -5.180037     -5.860746      1.203441
  H      -4.988380     -7.554712      1.743876
  H      -2.049330     -4.048082      0.542223
  H      -3.754598     -4.433745      0.265882
  H      -1.710984     -5.786718      2.084530
  H      -2.702627     -6.544212      0.806505
  C      -3.408932     -1.654280      0.409040
  C      -3.208122     -2.046426      1.874881
  C      -1.868476     -1.506770      2.454875
  C      -0.653061     -2.283082      2.035854
  C      -0.283211     -3.437903      2.740548
  C       0.793221     -4.223844      2.321995
  C       1.556373     -3.871131      1.201706
  C       2.757203     -4.697171      0.789927
  C       4.078349     -4.028703      1.114852
  C       4.948222     -3.610404      0.099882
  C       6.159565     -2.980244      0.406800
  C       6.517766     -2.762028      1.739051
  C       5.656442     -3.176764      2.761937
  C       4.448103     -3.801311      2.450536
  C       1.207983     -2.700362      0.510933
  C       0.118403     -1.927460      0.915992
  C      -7.924154     -5.210361      5.183998
  C      -7.113536     -4.304201      4.253623
  C      -7.979074     -3.731170      3.098022
  C      -8.981528     -2.717734      3.580821
  C     -10.330051     -3.054086      3.783462
  C     -11.238158     -2.127501      4.295791
  C     -10.830832     -0.824873      4.620606
  C     -11.815002      0.176901      5.189856
  C     -12.435180     -0.264178      6.499478
  C     -13.808630     -0.520458      6.601775
  C     -14.373176     -0.945237      7.809986
  C     -13.566363     -1.118199      8.936843
  C     -12.192348     -0.863976      8.846801
  C     -11.634137     -0.443669      7.639037
  C      -9.487279     -0.484564      4.415602
  C      -8.576945     -1.414293      3.906316
  C      -3.301610     -6.120604      7.378073
  C      -2.715657     -4.987079      6.530664
  C      -1.304217     -4.534632      6.997679
  C      -0.184479     -5.541202      6.935541
  C      -0.064204     -6.584429      7.870801
  C       0.971963     -7.514538      7.786234
  C       1.931091     -7.440072      6.764055
  C       3.071161     -8.434900      6.693754
  C       4.058339     -8.293126      7.834861
  C       4.203501     -9.300465      8.797423
  C       5.103912     -9.155583      9.858855
  C       5.875546     -7.996727      9.969104
  C       5.740242     -6.984108      9.011646
  C       4.838372     -7.131954      7.957253
  C       1.826185     -6.390883      5.842820
  C       0.791315     -5.456752      5.933120
  H      -4.352787     -2.061148      0.015348
  H      -2.588104     -2.001687     -0.236951
  H      -3.453400     -0.557245      0.326641
  H      -3.994295     -1.535665      2.452310
  H      -1.770468     -0.445804      2.167340
  H      -1.963210     -1.542892      3.551423
  H      -0.862577     -3.729123      3.621379
  H       1.058635     -5.125134      2.883446
  H       2.718103     -4.908858     -0.290964
  H       2.707689     -5.670303      1.306331
  H       4.672562     -3.783543     -0.944755
  H       6.824728     -2.660408     -0.399265
  H       7.462889     -2.270695      1.981804
  H       5.928338     -3.010322      3.807410
  H       3.772666     -4.109970      3.254701
  H       1.803857     -2.386501     -0.351693
  H      -0.136363     -1.021051      0.358234
  H      -7.289052     -5.592655      5.998128
  H      -8.759119     -4.650206      5.632090
  H      -8.352375     -6.070700      4.644440
  H      -6.780236     -3.438233      4.844799
  H      -7.287357     -3.266956      2.376295
  H      -8.503720     -4.550787      2.578238
  H     -10.669872     -4.064710      3.536420
  H     -12.280139     -2.421192      4.455858
  H     -11.293352      1.137615      5.334291
  H     -12.621365      0.365084      4.461171
  H     -14.444049     -0.383446      5.721521
  H     -15.446907     -1.140830      7.868762
  H     -14.003609     -1.449316      9.881810
  H     -11.553143     -0.995366      9.723615
  H     -10.557805     -0.258787      7.571313
  H      -9.147959      0.525913      4.663380
  H      -7.530248     -1.125500      3.767823
  H      -4.328673     -6.337642      7.047815
  H      -2.714782     -7.048754      7.312892
  H      -3.333513     -5.829523      8.439914
  H      -3.343170     -4.100250      6.713755
  H      -1.031029     -3.654493      6.394268
  H      -1.422932     -4.182229      8.038084
  H      -0.788716     -6.662519      8.686349
  H       1.048632     -8.307005      8.537268
  H       3.598457     -8.299319      5.734829
  H       2.672169     -9.462538      6.693088
  H       3.603346    -10.211371      8.711791
  H       5.201996     -9.952728     10.600081
  H       6.579905     -7.881101     10.796259
  H       6.341187     -6.074496      9.089129
  H       4.730186     -6.332554      7.217809
  H       2.573965     -6.297758      5.047992
  H       0.740528     -4.638508      5.211985
  N      -4.361031     -2.645889      4.830767
  N      -4.566629     -1.670965      5.411816
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.625605642501
  N      -3.324874     -3.509771      2.165530
  C      -2.949099     -4.419315      1.081030
  C      -2.699771     -5.806821      1.642494
  N      -3.706019     -6.126467      2.690615
  C      -5.027767     -6.496630      2.112947
  C      -6.126586     -6.225423      3.129547
  N      -5.899017     -4.921052      3.766636
  Mo     -4.027050     -4.279827      3.858433
  N      -2.842842     -5.261402      5.123985
  C      -2.228142     -6.494261      4.616040
  C      -3.189532     -7.153808      3.637628
  H      -2.010858     -7.209725      5.424603
  H      -1.255663     -6.289746      4.133345
  H      -4.052136     -7.549650      4.191005
  H      -2.719186     -7.983025      3.077600
  H      -7.095297     -6.258315      2.599846
  H      -6.163325     -7.038172      3.881552
  H      -5.178647     -5.856432      1.232511
  H      -5.018500     -7.550552      1.780660
  H      -2.024077     -4.090081      0.578511
  H      -3.734506     -4.451953      0.299653
  H      -1.716195     -5.827981      2.128974
  H      -2.712112     -6.576959      0.849838
  C      -3.366625     -1.691178      0.424001
  C      -3.170008     -2.070423      1.893881
  C      -1.825564     -1.528127      2.469265
  C      -0.612029     -2.311426      2.059572
  C      -0.241905     -3.453168      2.784502
  C       0.828107     -4.249929      2.375267
  C       1.585017     -3.920344      1.244889
  C       2.777142     -4.759451      0.839504
  C       4.100465     -4.100668      1.172143
  C       4.980956     -3.693115      0.163011
  C       6.194923     -3.073875      0.477179
  C       6.544670     -2.855003      1.810665
  C       5.672321     -3.257984      2.827552
  C       4.461547     -3.872441      2.509096
  C       1.239128     -2.760614      0.535845
  C       0.155706     -1.976029      0.932377
  C      -7.936906     -5.146371      5.196568
  C      -7.107035     -4.257297      4.266196
  C      -7.960591     -3.672927      3.107239
  C      -8.971574     -2.670438      3.592281
  C     -10.322770     -3.009798      3.762713
  C     -11.239661     -2.092111      4.273212
  C     -10.838210     -0.796538      4.628700
  C     -11.833270      0.194681      5.194969
  C     -12.474940     -0.274158      6.483415
  C     -13.849388     -0.530627      6.557572
  C     -14.433444     -0.979317      7.746554
  C     -13.645575     -1.177328      8.881636
  C     -12.270818     -0.924233      8.819320
  C     -11.692858     -0.479380      7.630670
  C      -9.491357     -0.453894      4.457271
  C      -8.572662     -1.374450      3.949156
  C      -3.351857     -6.149879      7.403539
  C      -2.762537     -5.007730      6.569281
  C      -1.356218     -4.547096      7.050940
  C      -0.218730     -5.529005      6.943055
  C      -0.067408     -6.599518      7.841261
  C       0.984689     -7.505355      7.713891
  C       1.929803     -7.377568      6.685132
  C       3.087430     -8.346296      6.570217
  C       4.087131     -8.207483      7.699602
  C       4.270119     -9.232320      8.635849
  C       5.182857     -9.090544      9.685841
  C       5.927927     -7.916942      9.811591
  C       5.753810     -6.886535      8.881265
  C       4.840334     -7.031584      7.837573
  C       1.795315     -6.300131      5.802257
  C       0.744395     -5.390581      5.934886
  H      -4.314211     -2.091940      0.035753
  H      -2.550267     -2.054332     -0.217094
  H      -3.399563     -0.595943      0.330297
  H      -3.955781     -1.552006      2.465031
  H      -1.724413     -0.472131      2.169746
  H      -1.917990     -1.552170      3.565616
  H      -0.818580     -3.726671      3.671463
  H       1.090420     -5.142757      2.949755
  H       2.741509     -4.970220     -0.240798
  H       2.715773     -5.730662      1.356695
  H       4.712042     -3.866299     -0.882234
  H       6.868478     -2.762744     -0.323941
  H       7.491618     -2.372227      2.058889
  H       5.937604     -3.090862      3.873522
  H       3.778211     -4.172599      3.308097
  H       1.829621     -2.466732     -0.336030
  H      -0.099468     -1.080707      0.359261
  H      -7.311655     -5.534403      6.014137
  H      -8.763708     -4.571302      5.637782
  H      -8.375764     -6.001311      4.659432
  H      -6.759025     -3.396501      4.855834
  H      -7.261981     -3.195562      2.401966
  H      -8.474194     -4.486759      2.569763
  H     -10.658029     -4.014407      3.491024
  H     -12.283779     -2.387072      4.407019
  H     -11.316381      1.152354      5.367762
  H     -12.625440      0.393891      4.455001
  H     -14.469852     -0.374525      5.671193
  H     -15.507223     -1.174237      7.783871
  H     -14.098132     -1.527212      9.811331
  H     -11.646781     -1.075334      9.702571
  H     -10.616560     -0.294607      7.584230
  H      -9.156605      0.551006      4.728098
  H      -7.524632     -1.083927      3.834811
  H      -4.375382     -6.365539      7.064475
  H      -2.763446     -7.075521      7.333905
  H      -3.391825     -5.867381      8.466266
  H      -3.400211     -4.127639      6.746289
  H      -1.102369     -3.642226      6.477936
  H      -1.473829     -4.235161      8.102978
  H      -0.777631     -6.717318      8.662573
  H       1.085243     -8.320168      8.435842
  H       3.596441     -8.176316      5.607887
  H       2.709856     -9.380964      6.552196
  H       3.690891    -10.154213      8.538307
  H       5.311170     -9.901171     10.406045
  H       6.641514     -7.803694     10.629767
  H       6.333558     -5.965630      8.971245
  H       4.702111     -6.219234      7.119329
  H       2.531662     -6.165386      5.004592
  H       0.670822     -4.549456      5.242944
  N      -4.342613     -2.631964      4.847371
  N      -4.540298     -1.651028      5.419151
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626015426205
  N      -3.266432     -3.485331      2.177928
  C      -2.898694     -4.407514      1.104268
  C      -2.676436     -5.795378      1.680810
  N      -3.695172     -6.091113      2.721149
  C      -5.017632     -6.440073      2.137616
  C      -6.122901     -6.139555      3.142120
  N      -5.881171     -4.834398      3.767298
  Mo     -4.002066     -4.222064      3.867983
  N      -2.852992     -5.214507      5.152787
  C      -2.244574     -6.455972      4.665461
  C      -3.202999     -7.115508      3.680733
  H      -2.037954     -7.163753      5.483115
  H      -1.267595     -6.261773      4.187580
  H      -4.074736     -7.495651      4.230244
  H      -2.736161     -7.956600      3.135868
  H      -7.087729     -6.162741      2.605021
  H      -6.177666     -6.944593      3.901806
  H      -5.151428     -5.803680      1.252066
  H      -5.029338     -7.496360      1.812723
  H      -1.964622     -4.097023      0.606234
  H      -3.678928     -4.433749      0.317071
  H      -1.696866     -5.822444      2.175580
  H      -2.690216     -6.571472      0.894246
  C      -3.282607     -1.679142      0.420010
  C      -3.092453     -2.052589      1.892665
  C      -1.733497     -1.535603      2.461904
  C      -0.542159     -2.353239      2.054372
  C      -0.209261     -3.506519      2.779704
  C       0.837317     -4.333899      2.374326
  C       1.606055     -4.025500      1.246344
  C       2.777303     -4.894429      0.845162
  C       4.110529     -4.288668      1.234327
  C       5.031762     -3.881473      0.262857
  C       6.254510     -3.311677      0.628632
  C       6.572378     -3.142573      1.976535
  C       5.659368     -3.545429      2.955946
  C       4.439890     -4.110803      2.586287
  C       1.294172     -2.858794      0.534283
  C       0.234226     -2.042031      0.927689
  C      -7.917711     -5.033629      5.205501
  C      -7.076231     -4.156110      4.273912
  C      -7.924455     -3.556269      3.118928
  C      -8.962176     -2.589470      3.617966
  C     -10.312004     -2.951803      3.736907
  C     -11.253168     -2.067444      4.260290
  C     -10.877721     -0.784316      4.681066
  C     -11.900432      0.167847      5.263561
  C     -12.563077     -0.371249      6.512947
  C     -13.935687     -0.642711      6.546013
  C     -14.538278     -1.155650      7.698254
  C     -13.771312     -1.404387      8.836854
  C     -12.398775     -1.137477      8.815213
  C     -11.801895     -0.628113      7.662987
  C      -9.531948     -0.418845      4.560759
  C      -8.589345     -1.305736      4.038842
  C      -3.391094     -6.083188      7.435462
  C      -2.796468     -4.947953      6.594081
  C      -1.393315     -4.478700      7.079965
  C      -0.250899     -5.449095      6.937686
  C      -0.080429     -6.532100      7.816013
  C       0.969565     -7.433601      7.653997
  C       1.892929     -7.288795      6.608784
  C       3.049139     -8.253618      6.458767
  C       4.082189     -8.098991      7.555234
  C       4.301146     -9.114551      8.493153
  C       5.244882     -8.958047      9.512127
  C       5.984960     -7.778966      9.604903
  C       5.774718     -6.757925      8.673045
  C       4.830531     -6.917494      7.660007
  C       1.739628     -6.198982      5.745053
  C       0.691053     -5.293285      5.912403
  H      -4.243951     -2.052370      0.039619
  H      -2.481278     -2.073894     -0.220044
  H      -3.281248     -0.584997      0.317636
  H      -3.868324     -1.517059      2.461548
  H      -1.607448     -0.485329      2.155080
  H      -1.821835     -1.551758      3.558271
  H      -0.798382     -3.764157      3.662386
  H       1.069693     -5.234270      2.949076
  H       2.764074     -5.068152     -0.241539
  H       2.670762     -5.878164      1.329185
  H       4.787721     -4.014968     -0.793627
  H       6.959910     -2.999728     -0.143524
  H       7.526315     -2.698602      2.264921
  H       5.899662     -3.416897      4.012773
  H       3.725512     -4.411405      3.356424
  H       1.892944     -2.584782     -0.337663
  H       0.005993     -1.141393      0.352787
  H      -7.295818     -5.430127      6.020885
  H      -8.734356     -4.446907      5.647885
  H      -8.369714     -5.881721      4.669786
  H      -6.710907     -3.303057      4.863582
  H      -7.224881     -3.042941      2.440851
  H      -8.410024     -4.364047      2.548665
  H     -10.626794     -3.947722      3.415716
  H     -12.295944     -2.379678      4.354168
  H     -11.403384      1.123689      5.492476
  H     -12.677181      0.387337      4.513844
  H     -14.539803     -0.447827      5.656758
  H     -15.610150     -1.361316      7.704153
  H     -14.238584     -1.804578      9.737917
  H     -11.791250     -1.328499      9.701575
  H     -10.727275     -0.432624      7.647154
  H      -9.217055      0.577139      4.881401
  H      -7.543167     -0.998183      3.963847
  H      -4.413890     -6.297965      7.095061
  H      -2.805946     -7.010804      7.374191
  H      -3.433494     -5.791886      8.495021
  H      -3.441167     -4.069683      6.751953
  H      -1.154051     -3.561910      6.520827
  H      -1.502732     -4.189684      8.138504
  H      -0.773157     -6.663518      8.649255
  H       1.085015     -8.259345      8.360186
  H       3.526429     -8.088020      5.480135
  H       2.675619     -9.289251      6.461595
  H       3.725811    -10.040548      8.421586
  H       5.401413     -9.761401     10.234091
  H       6.722895     -7.654357     10.398764
  H       6.350252     -5.832894      8.737618
  H       4.664529     -6.112635      6.940266
  H       2.458011     -6.051682      4.934247
  H       0.601982     -4.442991      5.233222
  N      -4.303653     -2.552189      4.834828
  N      -4.495662     -1.560791      5.387577
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626247346514
  N      -3.245117     -3.482254      2.168584
  C      -2.894551     -4.406799      1.092222
  C      -2.681394     -5.796974      1.667704
  N      -3.696036     -6.084846      2.712959
  C      -5.025926     -6.417299      2.139259
  C      -6.122343     -6.105958      3.150863
  N      -5.865352     -4.803381      3.773288
  Mo     -3.980965     -4.207548      3.862146
  N      -2.839946     -5.216840      5.139277
  C      -2.239676     -6.460314      4.649055
  C      -3.207561     -7.113170      3.668540
  H      -2.030737     -7.169187      5.464793
  H      -1.265328     -6.269567      4.164773
  H      -4.078741     -7.487341      4.223211
  H      -2.749448     -7.957854      3.121864
  H      -7.090419     -6.120657      2.619089
  H      -6.180013     -6.910695      3.910926
  H      -5.159206     -5.777800      1.255855
  H      -5.054184     -7.472693      1.812362
  H      -1.961552     -4.104705      0.587078
  H      -3.680918     -4.425860      0.311030
  H      -1.699328     -5.830071      2.156971
  H      -2.704476     -6.572667      0.880987
  C      -3.283507     -1.680717      0.404079
  C      -3.077697     -2.049795      1.875695
  C      -1.713501     -1.527936      2.429343
  C      -0.527051     -2.349798      2.016268
  C      -0.192683     -3.501109      2.743739
  C       0.846123     -4.335222      2.332992
  C       1.607101     -4.033907      1.197661
  C       2.771315     -4.909167      0.789580
  C       4.107336     -4.331074      1.211402
  C       5.046307     -3.912869      0.261867
  C       6.271878     -3.369363      0.656685
  C       6.575067     -3.238200      2.012125
  C       5.644420     -3.652373      2.969805
  C       4.422099     -4.191339      2.571248
  C       1.294526     -2.868625      0.483901
  C       0.241059     -2.045728      0.882453
  C      -7.891658     -4.986588      5.229582
  C      -7.049048     -4.115375      4.293042
  C      -7.897762     -3.504306      3.144697
  C      -8.944268     -2.550949      3.651409
  C     -10.296011     -2.914730      3.737926
  C     -11.245661     -2.041628      4.264810
  C     -10.876756     -0.769139      4.722191
  C     -11.909592      0.170105      5.308011
  C     -12.593620     -0.398377      6.532768
  C     -13.968251     -0.661271      6.538777
  C     -14.590744     -1.200513      7.668095
  C     -13.842038     -1.484623      8.810500
  C     -12.467727     -1.226654      8.815745
  C     -11.850861     -0.690999      7.686213
  C      -9.528795     -0.402524      4.634904
  C      -8.577898     -1.277789      4.108474
  C      -3.394640     -6.097097      7.414710
  C      -2.797421     -4.956608      6.582453
  C      -1.401268     -4.483203      7.085958
  C      -0.254338     -5.448085      6.944022
  C      -0.091052     -6.538710      7.814117
  C       0.961495     -7.437518      7.654341
  C       1.895950     -7.280789      6.620927
  C       3.056676     -8.240916      6.476508
  C       4.089304     -8.070169      7.571397
  C       4.310786     -9.074105      8.521112
  C       5.252917     -8.902570      9.539027
  C       5.989104     -7.720128      9.618661
  C       5.776509     -6.710786      8.674864
  C       4.833712     -6.885157      7.662949
  C       1.750581     -6.182550      5.766741
  C       0.698429     -5.280384      5.930805
  H      -4.252642     -2.047849      0.037656
  H      -2.493690     -2.084583     -0.244331
  H      -3.275158     -0.587000      0.297560
  H      -3.848961     -1.514317      2.450295
  H      -1.589266     -0.479694      2.114968
  H      -1.791954     -1.537368      3.526532
  H      -0.778466     -3.753789      3.629680
  H       1.076113     -5.235940      2.907937
  H       2.770153     -5.054173     -0.301231
  H       2.645840     -5.903627      1.246580
  H       4.813820     -4.016586     -0.800547
  H       6.991142     -3.048253     -0.098758
  H       7.531337     -2.815029      2.323170
  H       5.873129     -3.553550      4.032427
  H       3.694381     -4.500899      3.325068
  H       1.886229     -2.601589     -0.395049
  H       0.011213     -1.147043      0.305191
  H      -7.266088     -5.392353      6.037646
  H      -8.697427     -4.392289      5.681213
  H      -8.358307     -5.828080      4.696033
  H      -6.669243     -3.267696      4.881081
  H      -7.198125     -2.976239      2.477953
  H      -8.372910     -4.307374      2.559312
  H     -10.605665     -3.902441      3.387737
  H     -12.290323     -2.354358      4.332389
  H     -11.417052      1.120407      5.567641
  H     -12.673110      0.406853      4.550056
  H     -14.558092     -0.438718      5.646432
  H     -15.663894     -1.399001      7.653166
  H     -14.324944     -1.905426      9.693764
  H     -11.874431     -1.445479      9.705328
  H     -10.774840     -0.502717      7.690777
  H      -9.218941      0.585433      4.983963
  H      -7.530607     -0.969158      4.057390
  H      -4.415432     -6.311573      7.067959
  H      -2.808207     -7.023795      7.352068
  H      -3.442958     -5.810622      8.475246
  H      -3.448879     -4.082571      6.736699
  H      -1.162533     -3.559367      6.538379
  H      -1.520447     -4.206945      8.146803
  H      -0.792479     -6.679116      8.638723
  H       1.070312     -8.270372      8.353291
  H       3.532661     -8.081584      5.496238
  H       2.688225     -9.278164      6.489379
  H       3.738265    -10.002585      8.460053
  H       5.411393     -9.696881     10.270521
  H       6.725944     -7.583877     10.411639
  H       6.348950     -5.783170      8.729221
  H       4.665989     -6.089216      6.933696
  H       2.477900     -6.025664      4.965745
  H       0.616595     -4.423374      5.259420
  N      -4.263462     -2.533054      4.826813
  N      -4.447107     -1.537121      5.375995
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626375589410
  N      -3.214483     -3.475608      2.175379
  C      -2.881944     -4.406906      1.099375
  C      -2.676179     -5.796229      1.679612
  N      -3.687235     -6.073965      2.730141
  C      -5.023970     -6.391413      2.165875
  C      -6.111131     -6.068063      3.183161
  N      -5.840577     -4.765550      3.799126
  Mo     -3.951397     -4.184335      3.874481
  N      -2.821084     -5.206237      5.149129
  C      -2.227144     -6.453323      4.660907
  C      -3.203452     -7.103143      3.686457
  H      -2.015136     -7.160322      5.477004
  H      -1.255494     -6.266716      4.169673
  H      -4.074590     -7.469391      4.246922
  H      -2.753363     -7.953275      3.141418
  H      -7.081681     -6.077689      2.655485
  H      -6.171248     -6.870288      3.945787
  H      -5.156399     -5.750479      1.283181
  H      -5.068720     -7.446419      1.839337
  H      -1.950245     -4.115693      0.585371
  H      -3.674650     -4.421880      0.324874
  H      -1.692282     -5.831157      2.164755
  H      -2.706191     -6.574660      0.895784
  C      -3.281182     -1.681864      0.400728
  C      -3.053509     -2.043918      1.870766
  C      -1.682665     -1.514810      2.400989
  C      -0.501487     -2.340441      1.978356
  C      -0.148484     -3.480566      2.715180
  C       0.885864     -4.316916      2.296110
  C       1.623272     -4.028680      1.141313
  C       2.781906     -4.906076      0.720615
  C       4.122218     -4.352070      1.163658
  C       5.068926     -3.920512      0.227518
  C       6.299204     -3.399945      0.639069
  C       6.599879     -3.305601      1.998362
  C       5.661648     -3.733295      2.942841
  C       4.434659     -4.249116      2.527471
  C       1.292263     -2.874657      0.418120
  C       0.244232     -2.048948      0.826528
  C      -7.860934     -4.934612      5.264916
  C      -7.015469     -4.067788      4.327465
  C      -7.860745     -3.446877      3.182409
  C      -8.921647     -2.509407      3.689490
  C     -10.274905     -2.875944      3.728987
  C     -11.239705     -2.017744      4.253301
  C     -10.884568     -0.758370      4.756263
  C     -11.934828      0.163841      5.339039
  C     -12.650321     -0.436938      6.530470
  C     -14.027049     -0.687676      6.498046
  C     -14.679250     -1.255313      7.596561
  C     -13.958652     -1.580132      8.746429
  C     -12.582532     -1.334459      8.789996
  C     -11.935967     -0.770684      7.690913
  C      -9.534849     -0.389038      4.716515
  C      -8.568818     -1.248948      4.191369
  C      -3.397872     -6.079360      7.423858
  C      -2.792897     -4.942066      6.593071
  C      -1.401366     -4.470493      7.109248
  C      -0.260727     -5.443088      6.973671
  C      -0.108403     -6.530810      7.849668
  C       0.932584     -7.443665      7.691835
  C       1.866004     -7.303677      6.654783
  C       3.014849     -8.278696      6.513318
  C       4.072803     -8.084262      7.580693
  C       4.295310     -9.055597      8.563678
  C       5.259218     -8.862289      9.557287
  C       6.016947     -7.690739      9.578430
  C       5.804016     -6.714169      8.600567
  C       4.839196     -6.909937      7.613201
  C       1.731236     -6.208472      5.794847
  C       0.690263     -5.292570      5.956550
  H      -4.260277     -2.041973      0.053571
  H      -2.506915     -2.097469     -0.259135
  H      -3.264706     -0.588617      0.288019
  H      -3.817574     -1.506483      2.452585
  H      -1.563209     -0.469664      2.073927
  H      -1.746648     -1.512757      3.499310
  H      -0.717758     -3.722799      3.614609
  H       1.128033     -5.210258      2.877708
  H       2.786626     -5.023010     -0.373461
  H       2.644004     -5.910702      1.151683
  H       4.838700     -3.995377     -0.838015
  H       7.024260     -3.068029     -0.106383
  H       7.559866     -2.900629      2.322527
  H       5.888028     -3.663437      4.008535
  H       3.701850     -4.568933      3.271898
  H       1.864337     -2.619092     -0.477397
  H      -0.000422     -1.159424      0.240808
  H      -7.233304     -5.352650      6.065425
  H      -8.656158     -4.333204      5.726103
  H      -8.342204     -5.767622      4.730475
  H      -6.625450     -3.224836      4.915527
  H      -7.158813     -2.904028      2.529604
  H      -8.320908     -4.246875      2.580828
  H     -10.573554     -3.854035      3.343416
  H     -12.285947     -2.331916      4.282631
  H     -11.451742      1.108256      5.635855
  H     -12.678862      0.418654      4.567545
  H     -14.594887     -0.432985      5.599790
  H     -15.753541     -1.443984      7.551819
  H     -14.464778     -2.023203      9.605726
  H     -12.011091     -1.585260      9.685680
  H     -10.858538     -0.592309      7.724956
  H      -9.235851      0.588746      5.102274
  H      -7.520802     -0.938334      4.175676
  H      -4.417353     -6.292338      7.071441
  H      -2.813677     -7.007932      7.367166
  H      -3.451822     -5.789571      8.483289
  H      -3.445877     -4.067252      6.739218
  H      -1.155531     -3.547711      6.562754
  H      -1.527037     -4.195528      8.169864
  H      -0.810820     -6.659050      8.675829
  H       1.032363     -8.275311      8.393990
  H       3.471058     -8.154771      5.518509
  H       2.636741     -9.311104      6.567462
  H       3.705778     -9.975507      8.548623
  H       5.418079     -9.631193     10.315642
  H       6.770943     -7.537649     10.352240
  H       6.393223     -5.795299      8.609001
  H       4.671856     -6.139044      6.857040
  H       2.456394     -6.066173      4.989013
  H       0.614421     -4.440438      5.278537
  N      -4.216549     -2.503160      4.830676
  N      -4.393446     -1.501406      5.372188
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626412087507
  N      -3.209090     -3.441017      2.158086
  C      -2.887227     -4.372873      1.078621
  C      -2.675582     -5.761284      1.657840
  N      -3.678736     -6.040669      2.715417
  C      -5.020109     -6.356593      2.161116
  C      -6.099051     -6.035006      3.187026
  N      -5.825305     -4.731749      3.801019
  Mo     -3.935943     -4.149689      3.861215
  N      -2.800741     -5.173276      5.129442
  C      -2.206493     -6.418670      4.636518
  C      -3.187924     -7.069813      3.668010
  H      -1.986953     -7.125891      5.450416
  H      -1.239072     -6.228972      4.138384
  H      -4.054911     -7.437460      4.234226
  H      -2.739762     -7.919323      3.120286
  H      -7.073029     -6.046740      2.665528
  H      -6.152576     -6.837479      3.949834
  H      -5.159860     -5.713623      1.280861
  H      -5.069213     -7.410986      1.832898
  H      -1.959531     -4.083434      0.556193
  H      -3.686658     -4.387233      0.311203
  H      -1.688284     -5.792463      2.136636
  H      -2.708328     -6.539843      0.874141
  C      -3.277700     -1.646098      0.385134
  C      -3.041105     -2.010119      1.853392
  C      -1.662584     -1.493264      2.374765
  C      -0.493092     -2.337573      1.956157
  C      -0.159012     -3.480258      2.698076
  C       0.861776     -4.335364      2.283972
  C       1.605462     -4.063929      1.128665
  C       2.750901     -4.961539      0.713494
  C       4.096335     -4.452432      1.195019
  C       5.069679     -4.021339      0.285976
  C       6.305287     -3.541857      0.730933
  C       6.584944     -3.488998      2.097200
  C       5.620200     -3.916895      3.014818
  C       4.388088     -4.391582      2.566071
  C       1.293157     -2.908159      0.399639
  C       0.257622     -2.063597      0.803149
  C      -7.838962     -4.908954      5.274027
  C      -6.998201     -4.036181      4.338176
  C      -7.847908     -3.410617      3.198911
  C      -8.918381     -2.486756      3.711081
  C     -10.270118     -2.861053      3.729156
  C     -11.245550     -2.017292      4.257673
  C     -10.902786     -0.765156      4.786996
  C     -11.964992      0.140667      5.374474
  C     -12.687605     -0.481889      6.550804
  C     -14.064288     -0.731923      6.505349
  C     -14.723670     -1.318478      7.589904
  C     -14.010423     -1.662789      8.738948
  C     -12.634388     -1.417738      8.795558
  C     -11.980675     -0.835394      7.710216
  C      -9.554597     -0.387653      4.768333
  C      -8.577777     -1.233038      4.238692
  C      -3.381718     -6.065112      7.395336
  C      -2.781168     -4.917635      6.575428
  C      -1.396207     -4.438951      7.103514
  C      -0.249353     -5.404531      6.966603
  C      -0.099607     -6.501055      7.832295
  C       0.943197     -7.411414      7.669553
  C       1.883095     -7.257813      6.639990
  C       3.033437     -8.230783      6.493885
  C       4.094036     -8.037291      7.559598
  C       4.307106     -9.004134      8.549243
  C       5.271274     -8.812484      9.543245
  C       6.039025     -7.647129      9.557950
  C       5.835941     -6.675205      8.573053
  C       4.870689     -6.869275      7.585331
  C       1.752649     -6.152169      5.792584
  C       0.708264     -5.240389      5.957503
  H      -4.264698     -1.994276      0.047384
  H      -2.515129     -2.072092     -0.282070
  H      -3.248725     -0.552950      0.272170
  H      -3.796153     -1.466454      2.441161
  H      -1.531233     -0.451984      2.039566
  H      -1.723935     -1.483389      3.473316
  H      -0.734465     -3.709536      3.597228
  H       1.087704     -5.230508      2.869762
  H       2.775640     -5.053406     -0.382717
  H       2.578953     -5.971787      1.118649
  H       4.856199     -4.063708     -0.785045
  H       7.051053     -3.209535      0.006074
  H       7.549012     -3.116225      2.447484
  H       5.829774     -3.879650      4.085805
  H       3.635430     -4.711935      3.290473
  H       1.869597     -2.666534     -0.497230
  H       0.027153     -1.173345      0.212393
  H      -7.206314     -5.335497      6.066356
  H      -8.629509     -4.309108      5.745848
  H      -8.326397     -5.736386      4.736001
  H      -6.606995     -3.195705      4.929111
  H      -7.149243     -2.857384      2.550942
  H      -8.300494     -4.210047      2.590525
  H     -10.558857     -3.834301      3.323683
  H     -12.290644     -2.337203      4.269310
  H     -11.491594      1.084270      5.689426
  H     -12.704256      0.401054      4.600111
  H     -14.626379     -0.461879      5.607717
  H     -15.797788     -1.506605      7.534954
  H     -14.522130     -2.120680      9.587364
  H     -12.068623     -1.683776      9.690707
  H     -10.903278     -0.657580      7.754464
  H      -9.265538      0.584630      5.175554
  H      -7.531180     -0.916563      4.239129
  H      -4.397638     -6.284135      7.035629
  H      -2.789525     -6.988664      7.335566
  H      -3.443875     -5.782226      8.456369
  H      -3.441904     -4.049163      6.725331
  H      -1.153464     -3.510096      6.565644
  H      -1.530511     -4.174255      8.165772
  H      -0.807707     -6.640049      8.652153
  H       1.039474     -8.251866      8.361973
  H       3.487002     -8.105990      5.497908
  H       2.655832     -9.263342      6.549397
  H       3.709577     -9.919196      8.539667
  H       5.422709     -9.577885     10.306946
  H       6.793341     -7.495315     10.331981
  H       6.433068     -5.761179      8.576176
  H       4.711178     -6.101575      6.823895
  H       2.482382     -5.999556      4.992440
  H       0.634772     -4.380754      5.288707
  N      -4.196185     -2.467283      4.818783
  N      -4.371817     -1.465506      5.359597
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626453923769
  N      -3.216384     -3.452367      2.164868
  C      -2.892873     -4.386609      1.087383
  C      -2.678536     -5.773242      1.669239
  N      -3.681454     -6.052191      2.727668
  C      -5.022809     -6.371767      2.174390
  C      -6.100982     -6.051000      3.201061
  N      -5.828780     -4.745982      3.813098
  Mo     -3.940032     -4.161104      3.869842
  N      -2.802344     -5.179776      5.140156
  C      -2.207953     -6.426006      4.648760
  C      -3.189112     -7.079493      3.681925
  H      -1.988073     -7.131870      5.463843
  H      -1.240650     -6.236995      4.150214
  H      -4.055718     -7.447131      4.248623
  H      -2.740272     -7.929140      3.134963
  H      -7.075345     -6.065609      2.680360
  H      -6.152327     -6.852137      3.965262
  H      -5.164407     -5.730296      1.293372
  H      -5.069523     -7.426788      1.847781
  H      -1.965772     -4.097133      0.563856
  H      -3.692621     -4.403919      0.320409
  H      -1.691290     -5.801922      2.148351
  H      -2.710034     -6.553517      0.887151
  C      -3.288336     -1.660990      0.389157
  C      -3.049019     -2.022085      1.857813
  C      -1.671364     -1.501550      2.377459
  C      -0.498013     -2.339615      1.957139
  C      -0.151475     -3.476912      2.701805
  C       0.876776     -4.323372      2.288235
  C       1.614631     -4.049381      1.129621
  C       2.768595     -4.936516      0.715384
  C       4.110126     -4.413994      1.193408
  C       5.075872     -3.971741      0.281495
  C       6.307892     -3.479590      0.722691
  C       6.591633     -3.424872      2.088106
  C       5.634472     -3.863720      3.008545
  C       4.405965     -4.351070      2.563447
  C       1.288188     -2.900088      0.396522
  C       0.246317     -2.063544      0.800417
  C      -7.847399     -4.920314      5.279813
  C      -7.003980     -4.049493      4.344470
  C      -7.850736     -3.427898      3.200835
  C      -8.918634     -2.497417      3.706171
  C     -10.271123     -2.869147      3.726517
  C     -11.245340     -2.020148      4.248901
  C     -10.900613     -0.764828      4.769291
  C     -11.961262      0.146719      5.350402
  C     -12.682498     -0.463504      6.534010
  C     -14.059925     -0.710484      6.494023
  C     -14.718427     -1.285171      7.585525
  C     -14.003483     -1.620526      8.736207
  C     -12.626629     -1.378489      8.787377
  C     -11.973884     -0.807988      7.695161
  C      -9.551802     -0.389560      4.747766
  C      -8.576095     -1.240384      4.224780
  C      -3.383733     -6.070121      7.405841
  C      -2.781589     -4.923392      6.585927
  C      -1.395227     -4.446918      7.112015
  C      -0.250181     -5.414583      6.973778
  C      -0.098571     -6.509969      7.840636
  C       0.941877     -7.422510      7.674567
  C       1.877399     -7.272284      6.640466
  C       3.024896     -8.247977      6.489843
  C       4.090751     -8.057896      7.550829
  C       4.298240     -9.021638      8.544731
  C       5.266528     -8.833338      9.535412
  C       6.044013     -7.674350      9.542600
  C       5.846511     -6.705523      8.553428
  C       4.877259     -6.896358      7.568918
  C       1.745373     -6.167565      5.792081
  C       0.703401     -5.253665      5.960258
  H      -4.274354     -2.013375      0.052824
  H      -2.524994     -2.084977     -0.278522
  H      -3.263476     -0.567878      0.274709
  H      -3.804165     -1.478274      2.445469
  H      -1.544740     -0.459772      2.041973
  H      -1.731336     -1.491780      3.476094
  H      -0.721064     -3.707445      3.604563
  H       1.114031     -5.213283      2.877605
  H       2.792894     -5.029935     -0.380735
  H       2.607050     -5.947534      1.122751
  H       4.859332     -4.015453     -0.788872
  H       7.047637     -3.138837     -0.004434
  H       7.552898     -3.042227      2.435478
  H       5.847091     -3.825212      4.078900
  H       3.659370     -4.679921      3.290288
  H       1.859827     -2.656174     -0.502813
  H       0.006251     -1.177292      0.207445
  H      -7.216923     -5.346660      6.073975
  H      -8.638324     -4.319018      5.749343
  H      -8.334691     -5.747802      4.741777
  H      -6.615755     -3.207096      4.934819
  H      -7.150127     -2.882302      2.548511
  H      -8.307020     -4.230141      2.598791
  H     -10.561315     -3.844879      3.328012
  H     -12.290997     -2.338232      4.262419
  H     -11.486826      1.093066      5.655528
  H     -12.701925      0.399982      4.574982
  H     -14.623297     -0.447544      5.595069
  H     -15.793135     -1.471131      7.534658
  H     -14.514439     -2.069177      9.590009
  H     -12.059507     -1.637489      9.683744
  H     -10.895958     -0.632393      7.735599
  H      -9.261454      0.585332      5.147888
  H      -7.528981     -0.925554      4.223059
  H      -4.399228     -6.289014      7.044891
  H      -2.791597     -6.993795      7.347080
  H      -3.447201     -5.786795      8.466751
  H      -3.440224     -4.053574      6.736925
  H      -1.151221     -3.519161      6.572828
  H      -1.528461     -4.180702      8.174023
  H      -0.803206     -6.646200      8.663945
  H       1.039878     -8.261985      8.367946
  H       3.474157     -8.124722      5.491752
  H       2.644623     -9.279465      6.547702
  H       3.693162     -9.931792      8.541156
  H       5.413579     -9.596323     10.302405
  H       6.801551     -7.525072     10.313992
  H       6.451284     -5.796523      8.550492
  H       4.722274     -6.130906      6.804241
  H       2.471734     -6.017753      4.988374
  H       0.627806     -4.394862      5.290373
  N      -4.202171     -2.478045      4.825716
  N      -4.378824     -1.475964      5.366439
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626476496914
  N      -3.222065     -3.453217      2.167710
  C      -2.896407     -4.389161      1.092050
  C      -2.678200     -5.774202      1.676112
  N      -3.680609     -6.053865      2.735245
  C      -5.021868     -6.376921      2.183219
  C      -6.098953     -6.058463      3.211709
  N      -5.828603     -4.752485      3.823304
  Mo     -3.941015     -4.163389      3.874594
  N      -2.800805     -5.177437      5.146566
  C      -2.206213     -6.424277      4.656456
  C      -3.186547     -7.079942      3.690386
  H      -1.985407     -7.128802      5.472412
  H      -1.239180     -6.235180      4.157528
  H      -4.052705     -7.448514      4.256889
  H      -2.736499     -7.928990      3.143517
  H      -7.074120     -6.075828      2.692718
  H      -6.147041     -6.859010      3.976573
  H      -5.165986     -5.735967      1.302335
  H      -5.065837     -7.432177      1.856985
  H      -1.970390     -4.098639      0.567153
  H      -3.696834     -4.409638      0.325836
  H      -1.690967     -5.799604      2.155564
  H      -2.707746     -6.555957      0.895435
  C      -3.295535     -1.664108      0.390715
  C      -3.053805     -2.023744      1.859379
  C      -1.675856     -1.503247      2.377495
  C      -0.501729     -2.339807      1.956873
  C      -0.149007     -3.473546      2.704178
  C       0.882828     -4.316038      2.291903
  C       1.617364     -4.042510      1.131002
  C       2.775654     -4.924447      0.718391
  C       4.113930     -4.401803      1.205165
  C       5.078531     -3.944014      0.299672
  C       6.307704     -3.451338      0.747834
  C       6.589893     -3.411291      2.114045
  C       5.633910     -3.865462      3.028094
  C       4.408317     -4.353525      2.575950
  C       1.283166     -2.898043      0.394068
  C       0.238608     -2.064787      0.797445
  C      -7.853219     -4.926769      5.282298
  C      -7.005894     -4.056220      4.350059
  C      -7.848739     -3.435422      3.203385
  C      -8.915886     -2.502214      3.704660
  C     -10.268964     -2.872048      3.720130
  C     -11.244079     -2.021591      4.238267
  C     -10.899549     -0.766567      4.759282
  C     -11.960733      0.146240      5.336543
  C     -12.681715     -0.458770      6.522862
  C     -14.060223     -0.699797      6.486330
  C     -14.719107     -1.268483      7.580648
  C     -14.003386     -1.604104      8.730690
  C     -12.625364     -1.368354      8.778292
  C     -11.972312     -0.803664      7.683339
  C      -9.550181     -0.393255      4.742644
  C      -8.573603     -1.245487      4.223966
  C      -3.386201     -6.063281      7.412838
  C      -2.779537     -4.919541      6.591849
  C      -1.390929     -4.447055      7.116161
  C      -0.249681     -5.419079      6.977683
  C      -0.095361     -6.509299      7.850401
  C       0.941060     -7.426058      7.682755
  C       1.868690     -7.286187      6.640234
  C       3.011890     -8.266387      6.486733
  C       4.089255     -8.069439      7.534376
  C       4.291662     -9.015873      8.545834
  C       5.269577     -8.820708      9.525530
  C       6.061884     -7.672027      9.504110
  C       5.869493     -6.720591      8.497317
  C       4.890757     -6.918329      7.523661
  C       1.733744     -6.186856      5.785417
  C       0.696744     -5.268005      5.955964
  H      -4.281221     -2.018768      0.056140
  H      -2.532622     -2.086999     -0.278038
  H      -3.272911     -0.571129      0.275437
  H      -3.808072     -1.479180      2.447640
  H      -1.549931     -0.461595      2.041514
  H      -1.735061     -1.493130      3.476092
  H      -0.715577     -3.703608      3.608953
  H       1.125567     -5.202394      2.884172
  H       2.805722     -5.010702     -0.378098
  H       2.614653     -5.938140      1.118996
  H       4.863423     -3.975998     -0.771298
  H       7.046413     -3.098605      0.025523
  H       7.548916     -3.028267      2.466858
  H       5.845012     -3.838600      4.099004
  H       3.663205     -4.694572      3.298445
  H       1.851350     -2.654887     -0.507543
  H      -0.006623     -1.181767      0.201938
  H      -7.225582     -5.356214      6.076871
  H      -8.643474     -4.324388      5.751419
  H      -8.341724     -5.751832      4.741884
  H      -6.620294     -3.213825      4.942297
  H      -7.146159     -2.894125      2.549769
  H      -8.307014     -4.238636      2.604093
  H     -10.558767     -3.847533      3.320959
  H     -12.290137     -2.338183      4.247748
  H     -11.487191      1.094317      5.637602
  H     -12.701781      0.395347      4.560206
  H     -14.624126     -0.436866      5.587811
  H     -15.794649     -1.449718      7.532392
  H     -14.514567     -2.048204      9.586611
  H     -12.057586     -1.627691      9.674035
  H     -10.893607     -0.633046      7.721315
  H      -9.260330      0.581528      5.143181
  H      -7.526156     -0.932075      4.226065
  H      -4.401164     -6.280573      7.049777
  H      -2.795833     -6.988159      7.357135
  H      -3.451773     -5.777903      8.473018
  H      -3.434639     -4.047015      6.742091
  H      -1.143964     -3.521588      6.574638
  H      -1.522756     -4.177965      8.177508
  H      -0.793741     -6.637149      8.680179
  H       1.042025     -8.260817      8.381191
  H       3.450474     -8.153884      5.482796
  H       2.629204     -9.296034      6.559165
  H       3.675295     -9.918115      8.564699
  H       5.412681     -9.570233     10.306289
  H       6.827033     -7.517364     10.266746
  H       6.485941     -5.819940      8.471688
  H       4.740297     -6.166264      6.745012
  H       2.454130     -6.045235      4.975142
  H       0.618005     -4.413404      5.281019
  N      -4.206074     -2.480273      4.829325
  N      -4.384724     -1.478818      5.370157
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626487751077
  N      -3.224619     -3.452245      2.168072
  C      -2.898105     -4.389405      1.093631
  C      -2.677298     -5.773166      1.679288
  N      -3.678678     -6.053041      2.739430
  C      -5.020134     -6.378656      2.189076
  C      -6.096182     -6.061464      3.219032
  N      -5.826915     -4.754818      3.830061
  Mo     -3.940315     -4.162338      3.876711
  N      -2.798224     -5.173618      5.149459
  C      -2.202572     -6.420190      4.659813
  C      -3.182319     -7.077980      3.694759
  H      -1.980435     -7.123721      5.476297
  H      -1.235982     -6.230216      4.160373
  H      -4.047653     -7.447950      4.261540
  H      -2.731142     -7.926275      3.147678
  H      -7.072145     -6.080587      2.701668
  H      -6.141806     -6.861573      3.984460
  H      -5.166436     -5.738277      1.308142
  H      -5.062325     -7.434130      1.863314
  H      -1.973005     -4.098221      0.567511
  H      -3.699221     -4.412085      0.328166
  H      -1.689928     -5.796408      2.158534
  H      -2.705953     -6.556121      0.899781
  C      -3.300389     -1.665724      0.389467
  C      -3.055570     -2.023390      1.858068
  C      -1.676359     -1.503374      2.373231
  C      -0.502340     -2.339611      1.951786
  C      -0.146189     -3.470836      2.701361
  C       0.885966     -4.312800      2.289346
  C       1.617459     -4.041588      1.125870
  C       2.776204     -4.922773      0.712990
  C       4.113438     -4.405553      1.208421
  C       5.078336     -3.934809      0.309824
  C       6.306584     -3.446723      0.765290
  C       6.587761     -3.424223      2.132115
  C       5.631589     -3.891375      3.039303
  C       4.406916     -4.374898      2.579814
  C       1.279492     -2.899919      0.386336
  C       0.234802     -2.066856      0.789877
  C      -7.854647     -4.929214      5.284965
  C      -7.005152     -4.058682      4.354580
  C      -7.845740     -3.437743      3.206481
  C      -8.913358     -2.504163      3.705992
  C     -10.266845     -2.872792      3.715768
  C     -11.243182     -2.022472      4.231778
  C     -10.899432     -0.768697      4.756300
  C     -11.961644      0.143696      5.331871
  C     -12.681897     -0.459575      6.519553
  C     -14.061480     -0.694790      6.486373
  C     -14.720104     -1.260843      7.582165
  C     -14.003019     -1.599796      8.730355
  C     -12.623892     -1.370070      8.774539
  C     -11.971123     -0.807932      7.678127
  C      -9.549666     -0.396666      4.745339
  C      -8.571885     -1.248750      4.228850
  C      -3.387303     -6.064213      7.412455
  C      -2.780414     -4.918141      6.594996
  C      -1.393186     -4.445345      7.122690
  C      -0.250486     -5.414964      6.980572
  C      -0.095706     -6.509560      7.847584
  C       0.941375     -7.424749      7.675434
  C       1.869483     -7.278473      6.634303
  C       3.013692     -8.256720      6.475474
  C       4.090921     -8.063745      7.523824
  C       4.283549     -9.007580      8.539672
  C       5.260067     -8.815767      9.521310
  C       6.060853     -7.673015      9.497613
  C       5.878374     -6.724333      8.486455
  C       4.901031     -6.918803      7.510693
  C       1.734205     -6.174616      5.785384
  C       0.696269     -5.257772      5.959907
  H      -4.286649     -2.021308      0.057615
  H      -2.538930     -2.089172     -0.280601
  H      -3.278425     -0.572903      0.272600
  H      -3.808277     -1.477597      2.447263
  H      -1.550829     -0.461914      2.036430
  H      -1.733707     -1.492590      3.471919
  H      -0.710482     -3.699403      3.607966
  H       1.130757     -5.197216      2.883668
  H       2.810893     -5.001337     -0.383912
  H       2.612060     -5.938878      1.106079
  H       4.864182     -3.952973     -0.761652
  H       7.045428     -3.083870      0.048155
  H       7.546133     -3.044898      2.490624
  H       5.841687     -3.878373      4.110673
  H       3.662138     -4.726416      3.297526
  H       1.844642     -2.658936     -0.517760
  H      -0.013280     -1.186091      0.192221
  H      -7.228514     -5.360692      6.079596
  H      -8.644341     -4.326204      5.754206
  H      -8.344161     -5.752734      4.743111
  H      -6.620659     -3.216687      4.948162
  H      -7.142083     -2.897592      2.553116
  H      -8.304152     -4.241106      2.607430
  H     -10.555888     -3.847287      3.313651
  H     -12.289544     -2.338156      4.236708
  H     -11.489374      1.093030      5.631076
  H     -12.703202      0.390420      4.555266
  H     -14.626421     -0.429309      5.589256
  H     -15.796519     -1.437475      7.536472
  H     -14.513981     -2.041903      9.587432
  H     -12.054987     -1.632183      9.668751
  H     -10.891578     -0.642205      7.713531
  H      -9.260592      0.577233      5.148576
  H      -7.524184     -0.936250      4.235493
  H      -4.400511     -6.283120      7.045533
  H      -2.794535     -6.987658      7.357412
  H      -3.457186     -5.780551      8.472821
  H      -3.436525     -4.046469      6.745701
  H      -1.147251     -3.517039      6.585617
  H      -1.526931     -4.181228      8.185024
  H      -0.794784     -6.642482      8.676015
  H       1.042484     -8.263275      8.369305
  H       3.451496     -8.138758      5.471893
  H       2.632002     -9.287036      6.543391
  H       3.660706     -9.905311      8.560404
  H       5.395570     -9.563238     10.305378
  H       6.825047     -7.520913     10.261708
  H       6.501634     -5.828444      8.458766
  H       4.758576     -6.168816      6.728514
  H       2.454810     -6.028408      4.976205
  H       0.616949     -4.399648      5.289393
  N      -4.207370     -2.478825      4.829496
  N      -4.387729     -1.477397      5.369807
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626501665931
  N      -3.227521     -3.449253      2.158926
  C      -2.899795     -4.387224      1.085629
  C      -2.677013     -5.770128      1.672486
  N      -3.677260     -6.050091      2.733653
  C      -5.018941     -6.377304      2.184939
  C      -6.093769     -6.061740      3.216764
  N      -5.824793     -4.755497      3.828767
  Mo     -3.939415     -4.159320      3.869553
  N      -2.796002     -5.169038      5.142655
  C      -2.199892     -6.415557      4.653338
  C      -3.179073     -7.074649      3.688607
  H      -1.976721     -7.118307      5.470164
  H      -1.233612     -6.224929      4.153576
  H      -4.043740     -7.446263      4.255257
  H      -2.726908     -7.921943      3.140829
  H      -7.070780     -6.081219      2.701538
  H      -6.137079     -6.862305      3.981872
  H      -5.167350     -5.736771      1.304474
  H      -5.059719     -7.432689      1.858792
  H      -1.975580     -4.094975      0.558650
  H      -3.701371     -4.411912      0.320634
  H      -1.689425     -5.791990      2.151280
  H      -2.705344     -6.554050      0.893947
  C      -3.304951     -1.664627      0.378941
  C      -3.058190     -2.020862      1.847493
  C      -1.678274     -1.501287      2.360915
  C      -0.504680     -2.338748      1.940864
  C      -0.147827     -3.467632      2.693712
  C       0.884026     -4.310715      2.283793
  C       1.614687     -4.043132      1.118886
  C       2.773256     -4.925270      0.707609
  C       4.107782     -4.419568      1.221840
  C       5.076269     -3.926356      0.339236
  C       6.301703     -3.447885      0.811770
  C       6.576695     -3.457577      2.179998
  C       5.617059     -3.947322      3.071267
  C       4.395193     -4.421290      2.594676
  C       1.275912     -2.903954      0.376088
  C       0.231518     -2.069579      0.777697
  C      -7.854912     -4.931483      5.280257
  C      -7.002984     -4.059705      4.353107
  C      -7.841447     -3.435125      3.205603
  C      -8.909324     -2.502747      3.706912
  C     -10.263481     -2.868958      3.708682
  C     -11.240422     -2.020316      4.226170
  C     -10.896544     -0.770632      4.760255
  C     -11.958996      0.139039      5.339027
  C     -12.674270     -0.466295      6.528770
  C     -14.055728     -0.691207      6.504947
  C     -14.710185     -1.257663      7.602906
  C     -13.986989     -1.607583      8.743891
  C     -12.605953     -1.388493      8.778591
  C     -11.957342     -0.825827      7.680030
  C      -9.546125     -0.401004      4.756993
  C      -8.567769     -1.251387      4.239050
  C      -3.391479     -6.062439      7.402816
  C      -2.782598     -4.915373      6.588377
  C      -1.397005     -4.442711      7.121188
  C      -0.253303     -5.410733      6.978833
  C      -0.098845     -6.506735      7.843926
  C       0.939018     -7.420964      7.671408
  C       1.868205     -7.272046      6.631803
  C       3.014216     -8.248149      6.471796
  C       4.091835     -8.050782      7.518613
  C       4.272492     -8.980966      8.549229
  C       5.247885     -8.783713      9.530685
  C       6.059671     -7.649139      9.492175
  C       5.889403     -6.714379      8.466223
  C       4.913153     -6.914310      7.490446
  C       1.733125     -6.166678      5.784830
  C       0.694545     -5.250925      5.959537
  H      -4.291375     -2.021420      0.049042
  H      -2.544277     -2.088123     -0.291910
  H      -3.283990     -0.571965      0.260704
  H      -3.809941     -1.474404      2.437246
  H      -1.551830     -0.460243      2.023114
  H      -1.735222     -1.489259      3.459599
  H      -0.711816     -3.693964      3.601039
  H       1.128385     -5.193369      2.880783
  H       2.818344     -4.990723     -0.389694
  H       2.601040     -5.945080      1.087214
  H       4.867147     -3.919244     -0.733314
  H       7.043330     -3.067425      0.106798
  H       7.533007     -3.086010      2.551754
  H       5.822085     -3.959795      4.143607
  H       3.648231     -4.791035      3.300684
  H       1.839700     -2.666307     -0.529687
  H      -0.017154     -1.190948      0.177235
  H      -7.230287     -5.366670      6.073970
  H      -8.643508     -4.328309      5.750974
  H      -8.346044     -5.752203      4.735703
  H      -6.618306     -3.220012      4.949792
  H      -7.136820     -2.893673      2.554431
  H      -8.299805     -4.236479      2.603873
  H     -10.552439     -3.840285      3.299040
  H     -12.287289     -2.334208      4.224804
  H     -11.488152      1.089382      5.637355
  H     -12.703534      0.384644      4.565000
  H     -14.625407     -0.417238      5.613443
  H     -15.788153     -1.426128      7.564485
  H     -14.494687     -2.050105      9.602641
  H     -12.032208     -1.659477      9.666998
  H     -10.876341     -0.668751      7.707937
  H      -9.257080      0.569848      5.167413
  H      -7.519628     -0.940696      4.252067
  H      -4.402670     -6.282403      7.031073
  H      -2.797113     -6.984972      7.350144
  H      -3.466684     -5.779355      8.462904
  H      -3.439291     -4.043863      6.737670
  H      -1.150762     -3.512352      6.587903
  H      -1.533918     -4.182277      8.183994
  H      -0.799144     -6.641667      8.670955
  H       1.039610     -8.260775      8.363710
  H       3.450084     -8.129381      5.467591
  H       2.635091     -9.279277      6.541100
  H       3.641451     -9.872550      8.581522
  H       5.374136     -9.520560     10.326210
  H       6.823180     -7.492812     10.256038
  H       6.521510     -5.825210      8.426574
  H       4.780659     -6.175181      6.696270
  H       2.454610     -6.018817      4.976911
  H       0.615328     -4.391659      5.290568
  N      -4.208419     -2.475497      4.820390
  N      -4.390978     -1.474146      5.360472
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626531537706
  N      -3.232096     -3.445538      2.143132
  C      -2.899985     -4.383116      1.070948
  C      -2.675281     -5.765514      1.658195
  N      -3.675087     -6.046974      2.719338
  C      -5.016186     -6.376357      2.170714
  C      -6.090960     -6.065430      3.204142
  N      -5.823261     -4.761293      3.821005
  Mo     -3.940621     -4.157581      3.855041
  N      -2.797763     -5.166925      5.129565
  C      -2.198801     -6.411955      4.639922
  C      -3.174778     -7.072273      3.672759
  H      -1.975088     -7.114548      5.456671
  H      -1.232163     -6.218647      4.141843
  H      -4.039006     -7.448534      4.236973
  H      -2.719261     -7.916505      3.123111
  H      -7.068821     -6.083743      2.690717
  H      -6.132105     -6.868496      3.966853
  H      -5.166869     -5.734176      1.291783
  H      -5.053800     -7.431038      1.842059
  H      -1.976068     -4.088019      0.545249
  H      -3.700426     -4.410164      0.304702
  H      -1.687938     -5.786235      2.137512
  H      -2.702274     -6.549949      0.880122
  C      -3.310248     -1.660451      0.363973
  C      -3.061775     -2.017277      1.831954
  C      -1.680854     -1.499970      2.344773
  C      -0.507707     -2.336914      1.922290
  C      -0.150431     -3.466921      2.673545
  C       0.879643     -4.310684      2.261336
  C       1.609131     -4.042402      1.095638
  C       2.766179     -4.925094      0.680317
  C       4.093493     -4.454277      1.243976
  C       5.069052     -3.894794      0.409849
  C       6.286354     -3.445440      0.929118
  C       6.546596     -3.551371      2.296261
  C       5.580311     -4.108411      3.139190
  C       4.366511     -4.553059      2.615857
  C       1.270469     -2.901873      0.355195
  C       0.227182     -2.066875      0.758834
  C      -7.860148     -4.941781      5.262665
  C      -7.001823     -4.066408      4.344510
  C      -7.833982     -3.432126      3.197959
  C      -8.901955     -2.501357      3.702656
  C     -10.257819     -2.860791      3.688231
  C     -11.234823     -2.014531      4.209398
  C     -10.889258     -0.773926      4.763294
  C     -11.950994      0.130264      5.350814
  C     -12.649176     -0.477199      6.550041
  C     -14.034746     -0.676440      6.556176
  C     -14.674099     -1.241451      7.663593
  C     -13.931446     -1.616041      8.784037
  C     -12.546211     -1.423166      8.788527
  C     -11.912680     -0.861697      7.680588
  C      -9.537188     -0.410673      4.774914
  C      -8.558747     -1.258744      4.253567
  C      -3.408050     -6.071726      7.381229
  C      -2.796907     -4.919513      6.576077
  C      -1.416971     -4.444352      7.122175
  C      -0.267741     -5.404745      6.977673
  C      -0.110185     -6.505114      7.836395
  C       0.933286     -7.412755      7.662031
  C       1.865054     -7.252056      6.626806
  C       3.019715     -8.217883      6.463076
  C       4.096645     -8.007052      7.507469
  C       4.255080     -8.905985      8.569226
  C       5.226686     -8.692581      9.550677
  C       6.057237     -7.573019      9.481287
  C       5.909810     -6.670125      8.424049
  C       4.937259     -6.886270      7.447864
  C       1.726216     -6.142343      5.786096
  C       0.682301     -5.233542      5.962143
  H      -4.296736     -2.018506      0.035668
  H      -2.550150     -2.082895     -0.308170
  H      -3.290698     -0.567801      0.245472
  H      -3.812320     -1.470770      2.423095
  H      -1.553462     -0.457793      2.010674
  H      -1.736788     -1.491500      3.443575
  H      -0.713822     -3.694781      3.580889
  H       1.122162     -5.194333      2.857471
  H       2.836312     -4.950196     -0.417199
  H       2.573823     -5.955711      1.018361
  H       4.871815     -3.812316     -0.661778
  H       7.033606     -3.012638      0.261283
  H       7.496971     -3.203252      2.704122
  H       5.773588     -4.197347      4.210157
  H       3.615167     -4.977297      3.285378
  H       1.832199     -2.664515     -0.551922
  H      -0.021655     -1.187719      0.159258
  H      -7.240011     -5.383930      6.056014
  H      -8.648379     -4.339138      5.734547
  H      -8.352193     -5.757314      4.711237
  H      -6.617317     -3.232404      4.949115
  H      -7.125854     -2.887284      2.553460
  H      -8.291575     -4.227954      2.588418
  H     -10.547897     -3.825092      3.263125
  H     -12.283081     -2.323428      4.195442
  H     -11.483237      1.084313      5.642514
  H     -12.705640      0.370282      4.585018
  H     -14.619597     -0.383362      5.680716
  H     -15.755592     -1.389786      7.648482
  H     -14.427339     -2.057732      9.650072
  H     -11.957153     -1.714074      9.660445
  H     -10.828492     -0.725946      7.684440
  H      -9.246886      0.553483      5.199941
  H      -7.509421     -0.952858      4.279017
  H      -4.414145     -6.295526      6.998011
  H      -2.808235     -6.990946      7.332295
  H      -3.496031     -5.792098      8.441188
  H      -3.457273     -4.050268      6.722887
  H      -1.172861     -3.507633      6.599161
  H      -1.561887     -4.194646      8.186485
  H      -0.813029     -6.648922      8.659780
  H       1.035598     -8.256330      8.349424
  H       3.451472     -8.093052      5.458040
  H       2.651310     -9.252800      6.532762
  H       3.610305     -9.786452      8.625565
  H       5.335830     -9.405183     10.370426
  H       6.818148     -7.404189     10.245051
  H       6.557138     -5.793464      8.359474
  H       4.823332     -6.172148      6.628215
  H       2.449853     -5.986113      4.981916
  H       0.600344     -4.370952      5.297844
  N      -4.215769     -2.474226      4.803653
  N      -4.404475     -1.474322      5.344112
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626550803659
  N      -3.231893     -3.450670      2.128224
  C      -2.896709     -4.389907      1.058565
  C      -2.673671     -5.771386      1.648715
  N      -3.675452     -6.050523      2.708538
  C      -5.015303     -6.380627      2.157489
  C      -6.092295     -6.069019      3.188433
  N      -5.825232     -4.765229      3.805952
  Mo     -3.943563     -4.159248      3.840458
  N      -2.804556     -5.167306      5.119594
  C      -2.203811     -6.412715      4.633229
  C      -3.177003     -7.074634      3.664275
  H      -1.982071     -7.114050      5.451544
  H      -1.235882     -6.219705      4.137564
  H      -4.042391     -7.451014      4.226626
  H      -2.719625     -7.919080      3.116530
  H      -7.069309     -6.086352      2.673443
  H      -6.135252     -6.872188      3.951009
  H      -5.164275     -5.739228      1.277678
  H      -5.051897     -7.435559      1.829582
  H      -1.971605     -4.095059      0.534915
  H      -3.695008     -4.418650      0.290115
  H      -1.687138     -5.792149      2.129664
  H      -2.699919     -6.557221      0.872044
  C      -3.307920     -1.670092      0.344717
  C      -3.062492     -2.022841      1.814110
  C      -1.683402     -1.502344      2.328494
  C      -0.507986     -2.338671      1.910829
  C      -0.149116     -3.464728      2.667371
  C       0.883470     -4.307947      2.260288
  C       1.613608     -4.043284      1.094081
  C       2.772831     -4.925394      0.682347
  C       4.095207     -4.461077      1.262764
  C       5.065121     -3.862492      0.449475
  C       6.275938     -3.415875      0.985772
  C       6.535525     -3.564041      2.349186
  C       5.575361     -4.161272      3.171197
  C       4.367968     -4.603045      2.630792
  C       1.273153     -2.906813      0.348438
  C       0.227842     -2.071955      0.747354
  C      -7.863414     -4.947673      5.245247
  C      -7.003682     -4.070659      4.329896
  C      -7.834591     -3.432380      3.184741
  C      -8.901615     -2.502234      3.692817
  C     -10.257932     -2.859742      3.678126
  C     -11.233124     -2.014580      4.204446
  C     -10.885293     -0.777121      4.763937
  C     -11.944657      0.123556      5.360624
  C     -12.624074     -0.483291      6.571203
  C     -14.010859     -0.671140      6.603910
  C     -14.633043     -1.233955      7.722138
  C     -13.871737     -1.617850      8.826822
  C     -12.485172     -1.436513      8.804643
  C     -11.868790     -0.877155      7.685988
  C      -9.532816     -0.415337      4.774798
  C      -8.556146     -1.262326      4.248375
  C      -3.424836     -6.072338      7.368612
  C      -2.811931     -4.919376      6.565993
  C      -1.435858     -4.441673      7.119551
  C      -0.283787     -5.398549      6.976714
  C      -0.126993     -6.501347      7.832367
  C       0.918594     -7.406769      7.658459
  C       1.853290     -7.240965      6.626779
  C       3.010620     -8.203677      6.461651
  C       4.086545     -7.989541      7.506214
  C       4.232929     -8.875150      8.580870
  C       5.202761     -8.656917      9.562861
  C       6.043700     -7.545891      9.481210
  C       5.908694     -6.656664      8.410917
  C       4.937854     -6.877649      7.434022
  C       1.715172     -6.128479      5.789627
  C       0.669245     -5.222156      5.964946
  H      -4.292989     -2.030760      0.015059
  H      -2.545388     -2.092983     -0.324359
  H      -3.290000     -0.577756      0.223194
  H      -3.814999     -1.475904      2.402262
  H      -1.556727     -0.460718      1.992401
  H      -1.741733     -1.491348      3.427160
  H      -0.712930     -3.690116      3.575022
  H       1.126864     -5.188155      2.861044
  H       2.852747     -4.940431     -0.414623
  H       2.576001     -5.958664      1.009332
  H       4.868295     -3.746585     -0.619110
  H       7.018856     -2.952160      0.334083
  H       7.481081     -3.218311      2.770023
  H       5.768437     -4.284343      4.238881
  H       3.621559     -5.060029      3.283799
  H       1.835155     -2.672383     -0.559247
  H      -0.021882     -1.195839      0.143745
  H      -7.244528     -5.390338      6.039267
  H      -8.652767     -4.345993      5.716436
  H      -8.353948     -5.762816      4.691974
  H      -6.618993     -3.238741      4.937152
  H      -7.125783     -2.885499      2.542708
  H      -8.292285     -4.225592      2.571939
  H     -10.549828     -3.821751      3.249128
  H     -12.281773     -2.322143      4.190443
  H     -11.478782      1.081397      5.643001
  H     -12.710207      0.356713      4.603688
  H     -14.610296     -0.371037      5.740788
  H     -15.715779     -1.373546      7.727708
  H     -14.354210     -2.058046      9.701145
  H     -11.881537     -1.734989      9.663925
  H     -10.783653     -0.750791      7.668604
  H      -9.240602      0.546583      5.203530
  H      -7.506485     -0.957647      4.273847
  H      -4.428121     -6.298952      6.979673
  H      -2.822488     -6.990106      7.324149
  H      -3.519794     -5.791923      8.427719
  H      -3.474686     -4.051200      6.708640
  H      -1.192342     -3.502739      6.600227
  H      -1.585672     -4.195660      8.184037
  H      -0.832771     -6.649428      8.652484
  H       1.019456     -8.252762      8.343038
  H       3.441994     -8.075435      5.456954
  H       2.645502     -9.239842      6.529429
  H       3.580439     -9.749235      8.646685
  H       5.302610     -9.359142     10.392668
  H       6.803320     -7.373413     10.245418
  H       6.564441     -5.787091      8.336437
  H       4.833848     -6.174497      6.603618
  H       2.441274     -5.968246      4.988696
  H       0.588039     -4.357757      5.303066
  N      -4.222255     -2.474093      4.784516
  N      -4.414402     -1.473637      5.323022
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626617174903
  N      -3.226790     -3.469185      2.106604
  C      -2.879748     -4.407418      1.039965
  C      -2.663703     -5.789329      1.632286
  N      -3.675311     -6.066877      2.683207
  C      -5.008997     -6.397253      2.117457
  C      -6.097949     -6.086939      3.136147
  N      -5.835569     -4.785901      3.760571
  Mo     -3.956092     -4.175618      3.812346
  N      -2.832321     -5.184817      5.104036
  C      -2.223868     -6.428627      4.623573
  C      -3.186034     -7.091027      3.643750
  H      -2.011007     -7.130519      5.443772
  H      -1.250658     -6.234106      4.139045
  H      -4.056724     -7.468752      4.197065
  H      -2.721846     -7.934796      3.100699
  H      -7.069085     -6.099361      2.609929
  H      -6.151611     -6.893137      3.895028
  H      -5.148267     -5.755419      1.236300
  H      -5.041759     -7.451937      1.788388
  H      -1.948745     -4.111328      0.527678
  H      -3.668520     -4.436681      0.261767
  H      -1.680875     -5.812772      2.120878
  H      -2.685448     -6.574920      0.855248
  C      -3.293452     -1.690176      0.320973
  C      -3.060281     -2.040570      1.792908
  C      -1.687045     -1.514216      2.316454
  C      -0.505675     -2.344353      1.902005
  C      -0.141771     -3.468635      2.659271
  C       0.897366     -4.305658      2.254811
  C       1.626628     -4.038122      1.088544
  C       2.790808     -4.914404      0.673921
  C       4.106134     -4.452396      1.271505
  C       5.034251     -3.740277      0.502223
  C       6.231209     -3.285362      1.061912
  C       6.519188     -3.539818      2.404061
  C       5.602488     -4.253849      3.181191
  C       4.408542     -4.703365      2.617378
  C       1.280062     -2.904364      0.341900
  C       0.230644     -2.073887      0.739873
  C      -7.878469     -4.979278      5.191037
  C      -7.016281     -4.095065      4.284906
  C      -7.843580     -3.447019      3.142376
  C      -8.905864     -2.515013      3.657437
  C     -10.263285     -2.868190      3.654008
  C     -11.230676     -2.020937      4.191559
  C     -10.873991     -0.786351      4.751889
  C     -11.924494      0.111146      5.368261
  C     -12.551433     -0.482178      6.614337
  C     -13.938137     -0.642429      6.719600
  C     -14.512313     -1.188857      7.871226
  C     -13.702372     -1.583620      8.936979
  C     -12.315574     -1.429717      8.842210
  C     -11.747141     -0.886761      7.690394
  C      -9.520441     -0.427930      4.749620
  C      -8.551464     -1.276820      4.211666
  C      -3.476891     -6.095737      7.344265
  C      -2.861128     -4.938138      6.550556
  C      -1.496078     -4.452199      7.123217
  C      -0.335167     -5.399148      6.987806
  C      -0.178345     -6.505965      7.838360
  C       0.875138     -7.403506      7.668852
  C       1.817714     -7.225045      6.646494
  C       2.983627     -8.178210      6.481352
  C       4.055270     -7.955048      7.528335
  C       4.179885     -8.813704      8.627409
  C       5.145109     -8.583253      9.611044
  C       6.003269     -7.487137      9.506700
  C       5.890801     -6.625512      8.411549
  C       4.924409     -6.858662      7.432809
  C       1.679407     -6.107768      5.815755
  C       0.626018     -5.209646      5.986392
  H      -4.274027     -2.054805     -0.017821
  H      -2.522418     -2.111107     -0.339639
  H      -3.278498     -0.597897      0.198137
  H      -3.819548     -1.495757      2.374244
  H      -1.564191     -0.471220      1.983201
  H      -1.751087     -1.505874      3.414892
  H      -0.705031     -3.697282      3.566428
  H       1.145549     -5.182878      2.857922
  H       2.876868     -4.912435     -0.422696
  H       2.594975     -5.952867      0.984141
  H       4.814451     -3.539843     -0.549289
  H       6.941776     -2.731991      0.444979
  H       7.454592     -3.187825      2.842177
  H       5.819353     -4.462887      4.231001
  H       3.696029     -5.255953      3.232822
  H       1.841928     -2.667257     -0.565222
  H      -0.022177     -1.198817      0.135954
  H      -7.263356     -5.418959      5.989771
  H      -8.675742     -4.383421      5.656410
  H      -8.358193     -5.796921      4.632059
  H      -6.634407     -3.267396      4.899461
  H      -7.131838     -2.896489      2.506607
  H      -8.302418     -4.233468      2.521819
  H     -10.562758     -3.827933      3.225027
  H     -12.280555     -2.324945      4.185863
  H     -11.463071      1.080781      5.616505
  H     -12.719666      0.319937      4.635338
  H     -14.575766     -0.334722      5.886957
  H     -15.595822     -1.307816      7.933142
  H     -14.147373     -2.011583      9.836957
  H     -11.673976     -1.737270      9.670293
  H     -10.662201     -0.782299      7.615367
  H      -9.220647      0.532342      5.176949
  H      -7.500843     -0.974639      4.227263
  H      -4.473403     -6.329264      6.941860
  H      -2.867925     -7.009495      7.307791
  H      -3.588101     -5.816113      8.402034
  H      -3.531545     -4.074395      6.684587
  H      -1.254329     -3.508881      6.610849
  H      -1.659010     -4.212976      8.187366
  H      -0.891052     -6.664377      8.650598
  H       0.974033     -8.253511      8.348749
  H       3.416579     -8.041204      5.478534
  H       2.627797     -9.217950      6.543091
  H       3.514595     -9.676669      8.710711
  H       5.228262     -9.264498     10.460030
  H       6.759298     -7.305522     10.272422
  H       6.560583     -5.768399      8.318926
  H       4.837886     -6.178013      6.581837
  H       2.412589     -5.936271      5.024148
  H       0.545724     -4.342267      5.328467
  N      -4.247711     -2.489403      4.752461
  N      -4.450290     -1.490240      5.289783
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626730942226
  N      -3.221731     -3.489164      2.089919
  C      -2.868317     -4.425961      1.023992
  C      -2.659817     -5.809440      1.616281
  N      -3.678907     -6.085183      2.660549
  C      -5.008352     -6.412933      2.083370
  C      -6.106327     -6.102532      3.092153
  N      -5.845718     -4.804138      3.721918
  Mo     -3.967156     -4.193292      3.789142
  N      -2.857181     -5.206486      5.088961
  C      -2.242996     -6.448652      4.612034
  C      -3.198108     -7.110137      3.624421
  H      -2.036485     -7.151813      5.432726
  H      -1.266337     -6.252843      4.135215
  H      -4.072942     -7.487198      4.171761
  H      -2.730205     -7.954392      3.085248
  H      -7.072045     -6.109239      2.555643
  H      -6.170864     -6.911572      3.847275
  H      -5.138614     -5.770007      1.201611
  H      -5.040901     -7.467190      1.752835
  H      -1.932228     -4.130507      0.520692
  H      -3.649770     -4.453025      0.238531
  H      -1.679359     -5.837037      2.109660
  H      -2.680011     -6.593689      0.837841
  C      -3.279134     -1.709001      0.303705
  C      -3.058282     -2.059247      1.777726
  C      -1.691446     -1.527046      2.311971
  C      -0.504777     -2.352764      1.903096
  C      -0.141749     -3.477739      2.660018
  C       0.902484     -4.311074      2.260017
  C       1.636087     -4.039982      1.097328
  C       2.804640     -4.912971      0.684130
  C       4.109270     -4.461950      1.311692
  C       4.995534     -3.632892      0.613478
  C       6.174279     -3.179694      1.211754
  C       6.486423     -3.554266      2.520337
  C       5.613564     -4.388515      3.224775
  C       4.437104     -4.835334      2.622837
  C       1.290580     -2.905506      0.351370
  C       0.237372     -2.077719      0.745823
  C      -7.889284     -5.006106      5.149892
  C      -7.027351     -4.116048      4.249444
  C      -7.853265     -3.460500      3.109872
  C      -8.912445     -2.527799      3.630151
  C     -10.270125     -2.879465      3.638194
  C     -11.231866     -2.029908      4.182599
  C     -10.869374     -0.795570      4.739694
  C     -11.914325      0.100360      5.367351
  C     -12.497048     -0.474136      6.644343
  C     -13.880787     -0.608277      6.809576
  C     -14.415344     -1.132856      7.990222
  C     -13.568165     -1.531208      9.025466
  C     -12.184056     -1.403104      8.870792
  C     -11.655191     -0.882198      7.690089
  C      -9.515426     -0.438171      4.725428
  C      -8.552003     -1.288887      4.179734
  C      -3.515363     -6.122479      7.323934
  C      -2.902038     -4.959812      6.535519
  C      -1.546925     -4.462003      7.120654
  C      -0.375687     -5.396679      6.987112
  C      -0.212425     -6.507875      7.830927
  C       0.850081     -7.394979      7.660126
  C       1.795443     -7.200942      6.642979
  C       2.970450     -8.142586      6.472615
  C       4.045454     -7.906954      7.513599
  C       4.163105     -8.740969      8.632251
  C       5.131458     -8.496283      9.609423
  C       5.999634     -7.410670      9.478901
  C       5.894583     -6.573968      8.363757
  C       4.925044     -6.821318      7.391373
  C       1.650935     -6.078354      5.820482
  C       0.588765     -5.190945      5.992297
  H      -4.255920     -2.074993     -0.044692
  H      -2.500673     -2.128711     -0.348982
  H      -3.264957     -0.616586      0.181367
  H      -3.824385     -1.517135      2.352474
  H      -1.571326     -0.483250      1.980338
  H      -1.762927     -1.520088      3.410020
  H      -0.708582     -3.709394      3.564141
  H       1.151951     -5.186527      2.865187
  H       2.904502     -4.889316     -0.411161
  H       2.603489     -5.956716      0.971501
  H       4.756176     -3.337469     -0.411098
  H       6.852811     -2.533957      0.650992
  H       7.408281     -3.203596      2.987420
  H       5.851574     -4.694230      4.246072
  H       3.759634     -5.488126      3.176814
  H       1.857110     -2.664887     -0.551988
  H      -0.013611     -1.201430      0.142799
  H      -7.275671     -5.441722      5.952173
  H      -8.693303     -4.415449      5.610482
  H      -8.359330     -5.827033      4.587608
  H      -6.647120     -3.290952      4.868292
  H      -7.139528     -2.906118      2.479550
  H      -8.311855     -4.241870      2.482744
  H     -10.575071     -3.838717      3.211802
  H     -12.282534     -2.331708      4.184021
  H     -11.460561      1.081899      5.581642
  H     -12.733244      0.282245      4.653867
  H     -14.547779     -0.298858      6.000815
  H     -15.497219     -1.232585      8.098536
  H     -13.982245     -1.942631      9.947728
  H     -11.513411     -1.713924      9.674371
  H     -10.572859     -0.797700      7.567874
  H      -9.210445      0.522573      5.148174
  H      -7.501138     -0.987044      4.184761
  H      -4.506749     -6.364477      6.913565
  H      -2.899296     -7.031627      7.293004
  H      -3.637688     -5.842981      8.380579
  H      -3.581640     -4.102220      6.663458
  H      -1.311412     -3.514477      6.613022
  H      -1.718303     -4.229264      8.184939
  H      -0.927258     -6.678576      8.638872
  H       0.952245     -8.249316      8.334136
  H       3.397919     -7.999967      5.468194
  H       2.625500     -9.185972      6.534359
  H       3.490309     -9.595985      8.735882
  H       5.209493     -9.158417     10.473959
  H       6.757943     -7.218376     10.239836
  H       6.572422     -5.725621      8.250612
  H       4.843833     -6.160974      6.523978
  H       2.387523     -5.891940      5.035642
  H       0.504617     -4.320036      5.339707
  N      -4.266694     -2.506798      4.728500
  N      -4.477048     -1.508967      5.265817
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.626932742912
  N      -3.212854     -3.507068      2.094095
  C      -2.863849     -4.439383      1.022115
  C      -2.663785     -5.827593      1.607774
  N      -3.686908     -6.103649      2.648309
  C      -5.015394     -6.422874      2.063980
  C      -6.118323     -6.110616      3.066249
  N      -5.855400     -4.814125      3.698341
  Mo     -3.974524     -4.211637      3.783934
  N      -2.875631     -5.235097      5.082661
  C      -2.258537     -6.474579      4.603271
  C      -3.213908     -7.131466      3.612336
  H      -2.053925     -7.181646      5.421052
  H      -1.281541     -6.277051      4.128218
  H      -4.091197     -7.503809      4.159185
  H      -2.747979     -7.978381      3.075363
  H      -7.078428     -6.111234      2.518831
  H      -6.195176     -6.922143      3.817441
  H      -5.136938     -5.777019      1.183192
  H      -5.054737     -7.476157      1.730638
  H      -1.923432     -4.148118      0.524081
  H      -3.642057     -4.456950      0.233709
  H      -1.683485     -5.862116      2.101377
  H      -2.686664     -6.606681      0.824186
  C      -3.258173     -1.714777      0.315781
  C      -3.050654     -2.074193      1.790075
  C      -1.690045     -1.540093      2.339266
  C      -0.500910     -2.363808      1.933450
  C      -0.149870     -3.499711      2.679518
  C       0.894785     -4.332999      2.279432
  C       1.640307     -4.050522      1.127459
  C       2.808994     -4.925629      0.715546
  C       4.100276     -4.504306      1.387596
  C       4.950091     -3.563115      0.793649
  C       6.108132     -3.133455      1.447315
  C       6.435824     -3.644460      2.705633
  C       5.601490     -4.593763      3.303390
  C       4.445225     -5.016957      2.646834
  C       1.309388     -2.903353      0.393804
  C       0.255125     -2.076135      0.787992
  C      -7.890659     -5.021727      5.137430
  C      -7.037075     -4.128275      4.233315
  C      -7.868256     -3.475007      3.095541
  C      -8.928951     -2.543726      3.614302
  C     -10.283913     -2.904490      3.641922
  C     -11.245698     -2.052259      4.182773
  C     -10.886328     -0.807603      4.718226
  C     -11.934089      0.090888      5.337693
  C     -12.492746     -0.451551      6.640197
  C     -13.874062     -0.575067      6.833769
  C     -14.389731     -1.065502      8.037642
  C     -13.525758     -1.439023      9.068600
  C     -12.143827     -1.320928      8.885854
  C     -11.633835     -0.834711      7.681938
  C      -9.534692     -0.441359      4.686273
  C      -8.571066     -1.294124      4.142899
  C      -3.523312     -6.156349      7.319731
  C      -2.923870     -4.986834      6.529880
  C      -1.575297     -4.470356      7.112210
  C      -0.391665     -5.389843      6.970136
  C      -0.209916     -6.504989      7.805520
  C       0.863153     -7.377435      7.622743
  C       1.801440     -7.164048      6.602096
  C       2.985004     -8.092228      6.418190
  C       4.077651     -7.841382      7.438149
  C       4.226315     -8.670545      8.556541
  C       5.212972     -8.413208      9.512582
  C       6.067910     -7.319750      9.360519
  C       5.931304     -6.486934      8.245302
  C       4.943847     -6.746935      7.294258
  C       1.639606     -6.036488      5.789722
  C       0.566263     -5.164121      5.973589
  H      -4.233343     -2.073499     -0.045006
  H      -2.474867     -2.134460     -0.331212
  H      -3.238011     -0.621427      0.201665
  H      -3.823010     -1.536140      2.360246
  H      -1.570477     -0.495224      2.011205
  H      -1.770606     -1.537108      3.436750
  H      -0.726221     -3.738459      3.575719
  H       1.140279     -5.213133      2.879763
  H       2.929236     -4.872865     -0.377076
  H       2.591745     -5.974143      0.970501
  H       4.698441     -3.160459     -0.190803
  H       6.759748     -2.399306      0.969251
  H       7.341661     -3.310965      3.215048
  H       5.855527     -5.009016      4.281286
  H       3.799095     -5.767568      3.108407
  H       1.887488     -2.652791     -0.499592
  H       0.014884     -1.190128      0.194607
  H      -7.272273     -5.448287      5.941224
  H      -8.700415     -4.436037      5.594842
  H      -8.351598     -5.849747      4.578041
  H      -6.658475     -3.299292      4.848008
  H      -7.155782     -2.917663      2.466150
  H      -8.323217     -4.258200      2.467823
  H     -10.588006     -3.871165      3.231580
  H     -12.295147     -2.358751      4.195821
  H     -11.492655      1.085416      5.515916
  H     -12.765911      0.238164      4.631257
  H     -14.554572     -0.286246      6.028529
  H     -15.469966     -1.158393      8.167533
  H     -13.925020     -1.824122     10.008748
  H     -11.459999     -1.612414      9.685756
  H     -10.553556     -0.756346      7.538601
  H      -9.231439      0.527797      5.091033
  H      -7.522310     -0.984966      4.130293
  H      -4.514274     -6.408991      6.914324
  H      -2.899555     -7.060065      7.286268
  H      -3.643800     -5.876939      8.376832
  H      -3.615857     -4.139317      6.659397
  H      -1.353615     -3.520492      6.602620
  H      -1.744831     -4.240762      8.177483
  H      -0.917029     -6.690075      8.617173
  H       0.978824     -8.235626      8.289854
  H       3.395462     -7.951848      5.406093
  H       2.651457     -9.138666      6.491211
  H       3.563106     -9.531006      8.677091
  H       5.315537     -9.071747     10.377487
  H       6.839891     -7.118058     10.105309
  H       6.597999     -5.631892      8.116297
  H       4.836135     -6.089718      6.427339
  H       2.371635     -5.829639      5.005313
  H       0.469120     -4.289641      5.327556
  N      -4.272775     -2.528049      4.733321
  N      -4.485105     -1.532765      5.274829
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.627072346779
  N      -3.212722     -3.526784      2.090381
  C      -2.865363     -4.454165      1.013002
  C      -2.671312     -5.846462      1.591968
  N      -3.698060     -6.124733      2.628670
  C      -5.025465     -6.437921      2.038048
  C      -6.132937     -6.125989      3.035229
  N      -5.869391     -4.831402      3.670775
  Mo     -3.987206     -4.234382      3.771532
  N      -2.896355     -5.265498      5.068905
  C      -2.275576     -6.501687      4.586439
  C      -3.230285     -7.155090      3.592010
  H      -2.072119     -7.212498      5.401289
  H      -1.298294     -6.301311      4.113416
  H      -4.109225     -7.525004      4.137988
  H      -2.764916     -8.003104      3.056089
  H      -7.088231     -6.122209      2.478763
  H      -6.219145     -6.940200      3.782358
  H      -5.140528     -5.789052      1.158655
  H      -5.069057     -7.490145      1.701489
  H      -1.921190     -4.165284      0.520335
  H      -3.640262     -4.463764      0.221615
  H      -1.691496     -5.885986      2.086504
  H      -2.694964     -6.620610      0.803479
  C      -3.242671     -1.722349      0.320938
  C      -3.049852     -2.091406      1.795264
  C      -1.695512     -1.558107      2.361385
  C      -0.502985     -2.376970      1.955800
  C      -0.167248     -3.529429      2.683220
  C       0.879922     -4.358979      2.282019
  C       1.644511     -4.054988      1.148426
  C       2.817413     -4.927148      0.739065
  C       4.083780     -4.555236      1.482285
  C       4.904244     -3.510115      1.039584
  C       6.029915     -3.127739      1.774196
  C       6.354928     -3.791059      2.960686
  C       5.551858     -4.845865      3.404690
  C       4.426944     -5.220912      2.668551
  C       1.330558     -2.890547      0.434344
  C       0.271873     -2.068140      0.828379
  C      -7.898845     -5.045803      5.117655
  C      -7.051576     -4.148530      4.212095
  C      -7.886648     -3.494467      3.076906
  C      -8.943796     -2.560212      3.596643
  C     -10.297707     -2.922936      3.643484
  C     -11.254878     -2.065217      4.184507
  C     -10.891981     -0.814188      4.702352
  C     -11.936487      0.088738      5.320814
  C     -12.468296     -0.424750      6.646754
  C     -13.846197     -0.530533      6.873712
  C     -14.339512     -0.990265      8.099174
  C     -13.456134     -1.350088      9.118793
  C     -12.077381     -1.249470      8.902659
  C     -11.589812     -0.794067      7.677358
  C      -9.541109     -0.446117      4.652373
  C      -8.582115     -1.303795      4.107705
  C      -3.534183     -6.198761      7.304720
  C      -2.949603     -5.019744      6.517087
  C      -1.608853     -4.484148      7.098715
  C      -0.410481     -5.384188      6.946134
  C      -0.204929     -6.502763      7.771931
  C       0.882865     -7.354638      7.576821
  C       1.812315     -7.116856      6.552804
  C       3.010171     -8.023587      6.355162
  C       4.117798     -7.748336      7.353184
  C       4.299957     -8.566411      8.474643
  C       5.301385     -8.286922      9.409447
  C       6.137184     -7.182360      9.232348
  C       5.966705     -6.359947      8.113597
  C       4.964679     -6.641920      7.184156
  C       1.626959     -5.985509      5.750975
  C       0.538973     -5.133753      5.947530
  H      -4.215175     -2.075055     -0.053118
  H      -2.453466     -2.140603     -0.319951
  H      -3.217968     -0.628108      0.215477
  H      -3.828301     -1.556872      2.360616
  H      -1.576557     -0.510450      2.042415
  H      -1.785477     -1.564590      3.458157
  H      -0.757846     -3.782698      3.566001
  H       1.116900     -5.249289      2.870822
  H       2.975848     -4.824521     -0.345383
  H       2.578511     -5.982941      0.937075
  H       4.653915     -2.987224      0.112909
  H       6.660089     -2.311363      1.415322
  H       7.235770     -3.493241      3.532475
  H       5.806441     -5.380139      4.323054
  H       3.806918     -6.057856      3.000311
  H       1.924909     -2.622955     -0.443465
  H       0.044826     -1.168220      0.250686
  H      -7.276725     -5.467561      5.921368
  H      -8.712314     -4.464313      5.574276
  H      -8.353607     -5.877705      4.558934
  H      -6.674287     -3.317515      4.824929
  H      -7.174268     -2.937696      2.446750
  H      -8.343127     -4.277624      2.450044
  H     -10.605710     -3.894206      3.246776
  H     -12.304330     -2.371631      4.210139
  H     -11.502614      1.092087      5.466404
  H     -12.782520      0.209303      4.626283
  H     -14.542244     -0.253649      6.077440
  H     -15.417488     -1.070373      8.254834
  H     -13.837869     -1.711591     10.075579
  H     -11.378360     -1.530529      9.693282
  H     -10.512350     -0.728402      7.508287
  H      -9.234582      0.528107      5.042579
  H      -7.534008     -0.993245      4.078476
  H      -4.522841     -6.463373      6.900943
  H      -2.900353     -7.095323      7.268465
  H      -3.656363     -5.921998      8.362526
  H      -3.654623     -4.183456      6.649594
  H      -1.402971     -3.529972      6.590461
  H      -1.777811     -4.261002      8.165450
  H      -0.903079     -6.705894      8.587108
  H       1.016803     -8.215929      8.236673
  H       3.401976     -7.882949      5.335532
  H       2.695973     -9.075147      6.440168
  H       3.651229     -9.435070      8.614749
  H       5.430543     -8.937068     10.277305
  H       6.920409     -6.963939      9.960686
  H       6.617977     -5.495977      7.965639
  H       4.829117     -5.993157      6.314708
  H       2.352590     -5.754846      4.967140
  H       0.424496     -4.256048      5.308575
  N      -4.286441     -2.554482      4.731199
  N      -4.502032     -1.562701      5.277619
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.627376679433
  N      -3.218457     -3.515844      2.096883
  C      -2.870033     -4.428588      1.007305
  C      -2.670469     -5.827223      1.569114
  N      -3.696150     -6.122183      2.602442
  C      -5.022274     -6.434524      2.007808
  C      -6.132331     -6.136319      3.006590
  N      -5.874169     -4.846608      3.654410
  Mo     -3.993239     -4.246341      3.767337
  N      -2.898916     -5.286478      5.053312
  C      -2.271608     -6.513512      4.556676
  C      -3.224037     -7.160250      3.555218
  H      -2.064782     -7.233109      5.363031
  H      -1.295338     -6.302532      4.086156
  H      -4.101459     -7.537921      4.098199
  H      -2.755788     -8.001415      3.011013
  H      -7.085615     -6.130949      2.446423
  H      -6.218620     -6.957963      3.745303
  H      -5.138540     -5.777601      1.134650
  H      -5.062265     -7.483673      1.661181
  H      -1.926447     -4.132144      0.517762
  H      -3.645459     -4.429673      0.216494
  H      -1.690466     -5.868584      2.062992
  H      -2.691211     -6.591417      0.770915
  C      -3.247144     -1.686031      0.353774
  C      -3.055632     -2.076424      1.822877
  C      -1.700564     -1.552605      2.396273
  C      -0.510538     -2.365749      1.972975
  C      -0.176589     -3.533953      2.676008
  C       0.863669     -4.361017      2.253164
  C       1.621974     -4.039816      1.119939
  C       2.781855     -4.915511      0.681208
  C       4.047140     -4.604535      1.452453
  C       4.832519     -3.487317      1.140010
  C       5.958861     -3.172880      1.904559
  C       6.322110     -3.978319      2.987635
  C       5.555962     -5.105313      3.298393
  C       4.426937     -5.410424      2.536087
  C       1.312282     -2.858645      0.432083
  C       0.261142     -2.037756      0.848883
  C      -7.904100     -5.078820      5.099016
  C      -7.060324     -4.172719      4.199505
  C      -7.896855     -3.514564      3.067273
  C      -8.949090     -2.577171      3.590285
  C     -10.303028     -2.938524      3.648163
  C     -11.256028     -2.076242      4.189518
  C     -10.888708     -0.822457      4.697468
  C     -11.929355      0.085805      5.313782
  C     -12.450057     -0.408218      6.651388
  C     -13.826487     -0.498732      6.893691
  C     -14.311468     -0.937792      8.129990
  C     -13.420987     -1.292477      9.145236
  C     -12.043672     -1.207639      8.913522
  C     -11.564503     -0.772485      7.677608
  C      -9.537571     -0.456671      4.638414
  C      -8.583012     -1.318531      4.092823
  C      -3.529763     -6.254134      7.276556
  C      -2.956224     -5.059389      6.504290
  C      -1.622471     -4.515276      7.092788
  C      -0.412125     -5.399321      6.935503
  C      -0.195815     -6.524876      7.749070
  C       0.910451     -7.353167      7.556881
  C       1.849854     -7.082888      6.550111
  C       3.072932     -7.957623      6.366187
  C       4.155847     -7.666525      7.386724
  C       4.346019     -8.498582      8.496462
  C       5.323546     -8.204666      9.452235
  C       6.126145     -7.071091      9.308485
  C       5.945733     -6.233157      8.202752
  C       4.967695     -6.529681      7.252780
  C       1.651747     -5.946687      5.757997
  C       0.543006     -5.120553      5.949562
  H      -4.219153     -2.032466     -0.027179
  H      -2.457074     -2.095179     -0.291970
  H      -3.221736     -0.590313      0.265300
  H      -3.834192     -1.549397      2.395467
  H      -1.582411     -0.500328      2.092762
  H      -1.788405     -1.576317      3.492920
  H      -0.764593     -3.801290      3.556211
  H       1.100557     -5.262755      2.824500
  H       2.948927     -4.765410     -0.396547
  H       2.521595     -5.974202      0.829063
  H       4.552828     -2.853502      0.294568
  H       6.561869     -2.299295      1.648389
  H       7.204662     -3.733562      3.581532
  H       5.843001     -5.749395      4.132483
  H       3.838425     -6.305776      2.755253
  H       1.901399     -2.578747     -0.445430
  H       0.035277     -1.125843      0.289782
  H      -7.280649     -5.503293      5.900249
  H      -8.720301     -4.503470      5.558583
  H      -8.354637     -5.909035      4.534371
  H      -6.687477     -3.342836      4.816732
  H      -7.183777     -2.959855      2.436264
  H      -8.358059     -4.295553      2.441099
  H     -10.614866     -3.911485      3.258696
  H     -12.305862     -2.380686      4.222633
  H     -11.497464      1.092512      5.441269
  H     -12.781947      0.193527      4.625100
  H     -14.528291     -0.226491      6.100877
  H     -15.388475     -1.005921      8.297608
  H     -13.796093     -1.637948     10.110508
  H     -11.339060     -1.485141      9.700421
  H     -10.488261     -0.718878      7.496845
  H      -9.227508      0.519246      5.021482
  H      -7.534511     -1.010190      4.055546
  H      -4.514802     -6.524746      6.868061
  H      -2.886627     -7.143622      7.230897
  H      -3.656893     -5.990872      8.337268
  H      -3.670986     -4.233223      6.647203
  H      -1.425068     -3.554561      6.593661
  H      -1.796990     -4.303493      8.160883
  H      -0.897601     -6.749595      8.555342
  H       1.054237     -8.218509      8.209318
  H       3.479605     -7.797544      5.355295
  H       2.783150     -9.017276      6.436356
  H       3.723113     -9.389625      8.610411
  H       5.460198     -8.866381     10.310148
  H       6.890665     -6.841665     10.053129
  H       6.569928     -5.345306      8.081805
  H       4.821478     -5.867885      6.395449
  H       2.384214     -5.688076      4.988894
  H       0.420001     -4.237651      5.319119
  N      -4.299230     -2.580633      4.750777
  N      -4.520185     -1.598873      5.311328
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.627902729791
  N      -3.257157     -3.499005      2.110543
  C      -2.917942     -4.409664      1.017213
  C      -2.691697     -5.804868      1.573965
  N      -3.698151     -6.114395      2.621419
  C      -5.032947     -6.440859      2.053724
  C      -6.124328     -6.150322      3.076600
  N      -5.868769     -4.854906      3.716254
  Mo     -3.987302     -4.246790      3.794575
  N      -2.852226     -5.272245      5.057451
  C      -2.230900     -6.496009      4.546025
  C      -3.197706     -7.149208      3.563066
  H      -2.001991     -7.214008      5.348033
  H      -1.264957     -6.277694      4.057125
  H      -4.062299     -7.533755      4.120847
  H      -2.734645     -7.985052      3.006616
  H      -7.089318     -6.162272      2.537546
  H      -6.183953     -6.967404      3.822363
  H      -5.173941     -5.786424      1.182537
  H      -5.066080     -7.491036      1.709670
  H      -1.988075     -4.104601      0.506923
  H      -3.711494     -4.417462      0.244111
  H      -1.706864     -5.832091      2.057746
  H      -2.711556     -6.569521      0.776273
  C      -3.324226     -1.674311      0.369148
  C      -3.102611     -2.061348      1.834449
  C      -1.738049     -1.537919      2.383633
  C      -0.552762     -2.349426      1.948274
  C      -0.211101     -3.515619      2.650785
  C       0.828618     -4.338274      2.224706
  C       1.580384     -4.015699      1.087317
  C       2.743577     -4.886105      0.657294
  C       3.995041     -4.611849      1.464745
  C       4.807225     -3.504121      1.184854
  C       5.942233     -3.239406      1.953263
  C       6.288279     -4.084454      3.010486
  C       5.490696     -5.194907      3.295202
  C       4.349864     -5.450044      2.531410
  C       1.259184     -2.840435      0.395216
  C       0.207752     -2.022991      0.816576
  C      -7.899150     -5.074871      5.165928
  C      -7.056250     -4.180901      4.253602
  C      -7.896599     -3.540615      3.114275
  C      -8.941263     -2.589371      3.625559
  C     -10.297489     -2.944165      3.680557
  C     -11.250687     -2.071068      4.202895
  C     -10.880358     -0.810593      4.692001
  C     -11.918475      0.117437      5.280275
  C     -12.492694     -0.367531      6.596337
  C     -13.877246     -0.467263      6.779504
  C     -14.412042     -0.902546      7.995637
  C     -13.563862     -1.246829      9.049210
  C     -12.178953     -1.154817      8.875996
  C     -11.650188     -0.721608      7.660530
  C      -9.527255     -0.454001      4.639021
  C      -8.573372     -1.327122      4.113933
  C      -3.449419     -6.265915      7.275636
  C      -2.881626     -5.064257      6.510459
  C      -1.532990     -4.537564      7.081537
  C      -0.325686     -5.420628      6.895848
  C      -0.107572     -6.565192      7.681042
  C       1.005661     -7.379099      7.475437
  C       1.952708     -7.074577      6.486782
  C       3.191319     -7.926043      6.311311
  C       4.236069     -7.659825      7.376295
  C       4.445293     -8.565810      8.422975
  C       5.385414     -8.300127      9.423276
  C       6.130034     -7.120177      9.388653
  C       5.926822     -6.206829      8.349069
  C       4.986235     -6.475465      7.355279
  C       1.750918     -5.923954      5.716428
  C       0.631892     -5.114157      5.919260
  H      -4.299367     -2.031095      0.007838
  H      -2.544053     -2.075394     -0.293215
  H      -3.310878     -0.578761      0.279626
  H      -3.872330     -1.536213      2.421509
  H      -1.623795     -0.486560      2.075275
  H      -1.809511     -1.558135      3.481217
  H      -0.794859     -3.783403      3.533296
  H       1.070393     -5.239638      2.794484
  H       2.939031     -4.714223     -0.412366
  H       2.471470     -5.945446      0.776934
  H       4.541872     -2.837458      0.360869
  H       6.565437     -2.373755      1.720550
  H       7.177417     -3.878699      3.608858
  H       5.759576     -5.862868      4.115024
  H       3.733567     -6.329153      2.740531
  H       1.837334     -2.564183     -0.490413
  H      -0.027395     -1.115057      0.255307
  H      -7.272838     -5.506093      5.960574
  H      -8.702650     -4.489539      5.634143
  H      -8.368359     -5.899808      4.608650
  H      -6.681966     -3.343785      4.860737
  H      -7.185973     -3.009196      2.461830
  H      -8.373199     -4.332446      2.513805
  H     -10.609288     -3.922093      3.304724
  H     -12.301012     -2.371902      4.237849
  H     -11.467923      1.112954      5.425552
  H     -12.746855      0.246760      4.565637
  H     -14.545473     -0.201739      5.956352
  H     -15.494577     -0.974894      8.117795
  H     -13.977515     -1.588507      9.999571
  H     -11.507239     -1.424631      9.693306
  H     -10.567323     -0.663826      7.526939
  H      -9.216639      0.524998      5.012737
  H      -7.522374     -1.027379      4.083618
  H      -4.440109     -6.526298      6.875710
  H      -2.809762     -7.156803      7.210580
  H      -3.562550     -6.016666      8.341004
  H      -3.587879     -4.235858      6.677772
  H      -1.337295     -3.568956      6.598074
  H      -1.694486     -4.341574      8.154501
  H      -0.811667     -6.813254      8.477984
  H       1.155657     -8.256978      8.109092
  H       3.624032     -7.728547      5.318343
  H       2.915078     -8.991170      6.342656
  H       3.867446     -9.492811      8.451491
  H       5.537983     -9.019801     10.229938
  H       6.866125     -6.912124     10.167033
  H       6.503958     -5.280722      8.314380
  H       4.819779     -5.752648      6.553781
  H       2.485847     -5.643045      4.956067
  H       0.505365     -4.216049      5.310819
  N      -4.283777     -2.591988      4.791307
  N      -4.495864     -1.616371      5.362127
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.628412187773
  N      -3.259924     -3.505362      2.104843
  C      -2.917523     -4.432210      1.027834
  C      -2.682637     -5.816498      1.605040
  N      -3.683788     -6.115350      2.659152
  C      -5.018408     -6.457422      2.102934
  C      -6.105904     -6.155157      3.127185
  N      -5.854719     -4.850794      3.749078
  Mo     -3.975712     -4.233287      3.805931
  N      -2.832603     -5.237376      5.081123
  C      -2.208415     -6.465011      4.582296
  C      -3.173040     -7.136512      3.610310
  H      -1.970816     -7.169555      5.393047
  H      -1.244747     -6.246597      4.088144
  H      -4.034184     -7.521787      4.172842
  H      -2.706974     -7.974446      3.059815
  H      -7.076004     -6.179834      2.598741
  H      -6.153781     -6.960240      3.887133
  H      -5.167775     -5.817118      1.222605
  H      -5.043510     -7.512591      1.774700
  H      -1.993584     -4.127683      0.507210
  H      -3.716056     -4.457911      0.259513
  H      -1.698136     -5.832223      2.089011
  H      -2.699775     -6.594569      0.820432
  C      -3.366261     -1.725345      0.324989
  C      -3.120103     -2.073936      1.795220
  C      -1.750913     -1.528531      2.309381
  C      -0.564116     -2.346655      1.891782
  C      -0.197909     -3.472974      2.645933
  C       0.846472     -4.301185      2.247400
  C       1.577589     -4.027208      1.083636
  C       2.750161     -4.900162      0.689461
  C       3.979383     -4.624331      1.531170
  C       4.744300     -3.468285      1.321434
  C       5.859021     -3.194796      2.113611
  C       6.228643     -4.074487      3.133933
  C       5.475287     -5.228328      3.353898
  C       4.358978     -5.498532      2.558581
  C       1.228421     -2.894867      0.337165
  C       0.174464     -2.068315      0.734264
  C      -7.892586     -5.053495      5.190032
  C      -7.042114     -4.171739      4.272249
  C      -7.878689     -3.544188      3.124054
  C      -8.929432     -2.594756      3.627645
  C     -10.285927     -2.950867      3.665021
  C     -11.246270     -2.081108      4.178453
  C     -10.882686     -0.820858      4.673436
  C     -11.924861      0.105471      5.255151
  C     -12.492544     -0.376144      6.574767
  C     -13.876012     -0.455596      6.773658
  C     -14.402904     -0.886235      7.994019
  C     -13.548083     -1.246968      9.036133
  C     -12.164751     -1.175942      8.847294
  C     -11.643600     -0.747013      7.627376
  C      -9.529854     -0.463496      4.636624
  C      -8.569063     -1.334214      4.122587
  C      -3.441674     -6.223921      7.299715
  C      -2.868173     -5.026725      6.532771
  C      -1.518723     -4.507552      7.110732
  C      -0.308387     -5.377878      6.899919
  C      -0.094150     -6.553548      7.637857
  C       1.016490     -7.361262      7.399603
  C       1.965892     -7.017866      6.427336
  C       3.199572     -7.867535      6.211976
  C       4.236025     -7.659472      7.296617
  C       4.427809     -8.615806      8.301268
  C       5.359987     -8.406735      9.320963
  C       6.115345     -7.233726      9.348821
  C       5.930939     -6.271743      8.351589
  C       4.997979     -6.484036      7.337463
  C       1.770998     -5.833970      5.707259
  C       0.653484     -5.031597      5.940864
  H      -4.342702     -2.102509     -0.010253
  H      -2.593017     -2.133564     -0.340633
  H      -3.366674     -0.632734      0.205950
  H      -3.885759     -1.541811      2.380887
  H      -1.643995     -0.486674      1.967234
  H      -1.808696     -1.513401      3.407783
  H      -0.765363     -3.704772      3.548995
  H       1.105380     -5.170467      2.857387
  H       2.979419     -4.731882     -0.373645
  H       2.476374     -5.959707      0.804976
  H       4.457895     -2.770764      0.531082
  H       6.444714     -2.291658      1.932859
  H       7.101022     -3.861381      3.753626
  H       5.760531     -5.921765      4.146364
  H       3.775195     -6.406728      2.728623
  H       1.786133     -2.659257     -0.572551
  H      -0.081023     -1.193401      0.131518
  H      -7.272582     -5.479876      5.991658
  H      -8.694596     -4.460605      5.650202
  H      -8.365725     -5.881012      4.639921
  H      -6.666354     -3.331900      4.874485
  H      -7.168545     -3.016276      2.468630
  H      -8.352269     -4.341060      2.528329
  H     -10.590573     -3.928462      3.283342
  H     -12.295739     -2.384440      4.203025
  H     -11.478704      1.103695      5.394368
  H     -12.755054      0.228701      4.541807
  H     -14.549017     -0.176012      5.959436
  H     -15.484705     -0.942035      8.128434
  H     -13.955675     -1.584986      9.990148
  H     -11.488077     -1.459569      9.655461
  H     -10.561665     -0.707651      7.481875
  H      -9.225767      0.515247      5.015582
  H      -7.518136     -1.033735      4.107506
  H      -4.430569     -6.481663      6.894277
  H      -2.803476     -7.116154      7.242482
  H      -3.560840     -5.971662      8.363209
  H      -3.571534     -4.194493      6.693511
  H      -1.329614     -3.525497      6.652805
  H      -1.678162     -4.338326      8.188707
  H      -0.805625     -6.836878      8.415999
  H       1.160136     -8.268954      7.990908
  H       3.635449     -7.620107      5.231830
  H       2.920241     -8.931981      6.188170
  H       3.843198     -9.538497      8.280247
  H       5.497849     -9.164697     10.094141
  H       6.845870     -7.069083     10.142326
  H       6.517278     -5.351211      8.364703
  H       4.847955     -5.722780      6.568969
  H       2.505157     -5.530170      4.955912
  H       0.528727     -4.109613      5.369630
  N      -4.276330     -2.568268      4.774166
  N      -4.491816     -1.584336      5.333897
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.629007963637
  N      -3.263469     -3.489371      2.146265
  C      -2.929483     -4.413069      1.063606
  C      -2.685758     -5.797771      1.634760
  N      -3.676804     -6.104675      2.695530
  C      -5.013680     -6.452021      2.149863
  C      -6.094687     -6.151736      3.181001
  N      -5.847029     -4.843643      3.796545
  Mo     -3.968129     -4.225282      3.848959
  N      -2.814649     -5.229255      5.115711
  C      -2.184875     -6.450772      4.605837
  C      -3.152379     -7.125893      3.639402
  H      -1.932881     -7.155958      5.410935
  H      -1.227529     -6.222378      4.103819
  H      -4.006870     -7.518857      4.207230
  H      -2.685802     -7.959210      3.082370
  H      -7.069347     -6.184698      2.661669
  H      -6.130187     -6.953684      3.945253
  H      -5.172962     -5.813186      1.269978
  H      -5.036776     -7.507475      1.822816
  H      -2.011913     -4.105062      0.534126
  H      -3.735988     -4.438675      0.303590
  H      -1.698118     -5.809732      2.112498
  H      -2.703578     -6.573889      0.848150
  C      -3.385552     -1.700273      0.374321
  C      -3.121208     -2.057359      1.839404
  C      -1.742914     -1.519798      2.339323
  C      -0.564713     -2.346684      1.913498
  C      -0.203510     -3.474932      2.668345
  C       0.830161     -4.313094      2.264692
  C       1.558677     -4.046688      1.096875
  C       2.719922     -4.934760      0.702914
  C       3.919832     -4.747267      1.609905
  C       4.686065     -3.575003      1.539056
  C       5.772860     -3.377442      2.389578
  C       6.111202     -4.350258      3.334713
  C       5.355475     -5.520024      3.417265
  C       4.269934     -5.716368      2.558792
  C       1.217059     -2.911297      0.352265
  C       0.170271     -2.075789      0.752603
  C      -7.890577     -5.036952      5.229367
  C      -7.036260     -4.161605      4.308799
  C      -7.869327     -3.545748      3.151715
  C      -8.925702     -2.594117      3.640694
  C     -10.283211     -2.948219      3.658609
  C     -11.250292     -2.075510      4.153805
  C     -10.892568     -0.813247      4.648309
  C     -11.941884      0.120541      5.205793
  C     -12.551162     -0.363695      6.506329
  C     -13.940332     -0.442948      6.662285
  C     -14.504895     -0.876623      7.864533
  C     -13.682856     -1.240093      8.931910
  C     -12.294383     -1.168833      8.786521
  C     -11.735413     -0.737395      7.584069
  C      -9.538703     -0.458143      4.631547
  C      -8.570975     -1.332565      4.136841
  C      -3.396222     -6.231549      7.338057
  C      -2.840175     -5.026979      6.569381
  C      -1.491400     -4.495573      7.138744
  C      -0.267817     -5.337068      6.895143
  C      -0.020504     -6.526719      7.600457
  C       1.100308     -7.307809      7.323545
  C       2.026121     -6.923520      6.343699
  C       3.265823     -7.750847      6.078606
  C       4.319418     -7.564235      7.151156
  C       4.582490     -8.575571      8.083284
  C       5.533610     -8.392502      9.090233
  C       6.238279     -7.191039      9.177282
  C       5.983812     -6.174761      8.252056
  C       5.031313     -6.360811      7.250721
  C       1.800096     -5.724363      5.659106
  C       0.673157     -4.948438      5.932150
  H      -4.368480     -2.072243      0.051695
  H      -2.623914     -2.107841     -0.304845
  H      -3.383391     -0.607089      0.259894
  H      -3.876908     -1.524795      2.436796
  H      -1.631599     -0.478517      1.996384
  H      -1.789507     -1.503850      3.438411
  H      -0.767473     -3.700120      3.575658
  H       1.084398     -5.183453      2.874468
  H       3.002269     -4.718096     -0.338458
  H       2.411584     -5.990770      0.747586
  H       4.421118     -2.803489      0.812355
  H       6.358830     -2.459382      2.317171
  H       6.961335     -4.197297      4.001392
  H       5.615891     -6.286290      4.149833
  H       3.682848     -6.635237      2.627656
  H       1.771713     -2.682061     -0.560995
  H      -0.080939     -1.199618      0.149823
  H      -7.273271     -5.462605      6.033584
  H      -8.690823     -4.439310      5.686698
  H      -8.367403     -5.864704      4.682594
  H      -6.662876     -3.317592      4.906564
  H      -7.157555     -3.022396      2.494090
  H      -8.338045     -4.348921      2.560770
  H     -10.582442     -3.927099      3.275702
  H     -12.300399     -2.377545      4.164038
  H     -11.489236      1.113120      5.363541
  H     -12.750144      0.257301      4.470187
  H     -14.587386     -0.160330      5.828271
  H     -15.590410     -0.932529      7.965062
  H     -14.119987     -1.580243      9.872099
  H     -11.643274     -1.454415      9.614845
  H     -10.649364     -0.697923      7.473393
  H      -9.240022      0.522104      5.011174
  H      -7.519388     -1.033786      4.137130
  H      -4.387066     -6.495319      6.940916
  H      -2.751794     -7.118458      7.272465
  H      -3.507375     -5.983612      8.403372
  H      -3.549660     -4.201564      6.739326
  H      -1.326728     -3.502508      6.694909
  H      -1.637409     -4.345314      8.221792
  H      -0.716329     -6.844443      8.379456
  H       1.268809     -8.229602      7.886024
  H       3.679130     -7.467237      5.098303
  H       3.000159     -8.817765      6.026478
  H       4.037985     -9.520451      8.015540
  H       5.725518     -9.192740      9.807322
  H       6.983502     -7.046146      9.960997
  H       6.529958     -5.231577      8.311700
  H       4.827321     -5.556914      6.539610
  H       2.513737     -5.392659      4.901081
  H       0.520350     -4.017361      5.383354
  N      -4.266714     -2.563869      4.821986
  N      -4.479996     -1.579993      5.386923
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.629469260228
  N      -3.259012     -3.485905      2.183330
  C      -2.925123     -4.406217      1.096396
  C      -2.674409     -5.791270      1.664646
  N      -3.661398     -6.104286      2.728285
  C      -4.997376     -6.455573      2.183553
  C      -6.078152     -6.161806      3.215589
  N      -5.835491     -4.852657      3.831294
  Mo     -3.959949     -4.226686      3.885570
  N      -2.806953     -5.232403      5.152232
  C      -2.168338     -6.448607      4.638180
  C      -3.131901     -7.125931      3.669509
  H      -1.910996     -7.154749      5.440719
  H      -1.213274     -6.212604      4.135890
  H      -3.983893     -7.526251      4.236413
  H      -2.660334     -7.954966      3.110254
  H      -7.053820     -6.197920      2.698410
  H      -6.107834     -6.964913      3.979108
  H      -5.160952     -5.815930      1.304767
  H      -5.018282     -7.510518      1.854605
  H      -2.010649     -4.092858      0.564916
  H      -3.733143     -4.434677      0.338361
  H      -1.683842     -5.799905      2.137885
  H      -2.691190     -6.565796      0.876315
  C      -3.399359     -1.684355      0.419916
  C      -3.123876     -2.051572      1.880794
  C      -1.746183     -1.510882      2.379086
  C      -0.568209     -2.333468      1.941637
  C      -0.202194     -3.469247      2.684195
  C       0.833291     -4.300639      2.268393
  C       1.558944     -4.019190      1.101584
  C       2.717788     -4.903887      0.690144
  C       3.884430     -4.807549      1.653770
  C       4.612252     -3.613850      1.766498
  C       5.662259     -3.498672      2.676681
  C       6.003602     -4.579533      3.496972
  C       5.289570     -5.773647      3.391797
  C       4.239318     -5.884828      2.474913
  C       1.213442     -2.876126      0.371617
  C       0.163443     -2.048457      0.782347
  C      -7.889727     -5.043654      5.247668
  C      -7.028584     -4.168218      4.333033
  C      -7.851604     -3.555303      3.167248
  C      -8.914449     -2.602053      3.640444
  C     -10.273711     -2.949297      3.630806
  C     -11.246053     -2.072267      4.108424
  C     -10.892253     -0.812886      4.613091
  C     -11.948754      0.125149      5.151259
  C     -12.579225     -0.354121      6.445309
  C     -13.971347     -0.410024      6.587643
  C     -14.555062     -0.836016      7.783979
  C     -13.749658     -1.213879      8.859598
  C     -12.358449     -1.165174      8.728226
  C     -11.780273     -0.742280      7.531167
  C      -9.536175     -0.463909      4.623858
  C      -8.562544     -1.342747      4.146378
  C      -3.382752     -6.237074      7.376502
  C      -2.836129     -5.028878      6.606746
  C      -1.492567     -4.486002      7.177769
  C      -0.262704     -5.314326      6.923593
  C       0.008411     -6.499311      7.629155
  C       1.128922     -7.274132      7.331385
  C       2.026342     -6.890321      6.324780
  C       3.257303     -7.718328      6.019142
  C       4.357016     -7.512234      7.041650
  C       4.666178     -8.509532      7.974931
  C       5.661345     -8.309087      8.935116
  C       6.366074     -7.104476      8.972373
  C       6.067957     -6.102772      8.043847
  C       5.070854     -6.305440      7.089164
  C       1.777906     -5.693931      5.642857
  C       0.655234     -4.921425      5.941503
  H      -4.383690     -2.057753      0.101568
  H      -2.640868     -2.084470     -0.267478
  H      -3.402253     -0.590219      0.312975
  H      -3.877871     -1.526366      2.486079
  H      -1.638256     -0.466339      2.045138
  H      -1.788675     -1.504028      3.478719
  H      -0.762476     -3.706148      3.591019
  H       1.093066     -5.175437      2.869424
  H       3.046341     -4.618700     -0.321045
  H       2.389791     -5.954363      0.643357
  H       4.343678     -2.760581      1.138784
  H       6.217067     -2.561293      2.749300
  H       6.825630     -4.492204      4.209513
  H       5.554485     -6.625281      4.022332
  H       3.684456     -6.823136      2.398337
  H       1.767584     -2.633711     -0.538885
  H      -0.089565     -1.165207      0.190439
  H      -7.278150     -5.467038      6.057892
  H      -8.694575     -4.445814      5.697664
  H      -8.360948     -5.873076      4.698613
  H      -6.661605     -3.323007      4.932842
  H      -7.133927     -3.030544      2.516415
  H      -8.310455     -4.360648      2.571421
  H     -10.570252     -3.925620      3.238628
  H     -12.298154     -2.368338      4.095072
  H     -11.496227      1.117471      5.312885
  H     -12.745102      0.262170      4.403037
  H     -14.605319     -0.116161      5.747217
  H     -15.642503     -0.875082      7.873260
  H     -14.201925     -1.548276      9.794964
  H     -11.720288     -1.461851      9.562982
  H     -10.692608     -0.719870      7.431638
  H      -9.240408      0.514858      5.010210
  H      -7.509962     -1.047546      4.166031
  H      -4.371664     -6.510034      6.979697
  H      -2.730965     -7.118837      7.312086
  H      -3.495754     -5.987868      8.441520
  H      -3.551353     -4.207588      6.774143
  H      -1.341244     -3.489748      6.735323
  H      -1.633896     -4.340287      8.262247
  H      -0.669296     -6.819767      8.423285
  H       1.314809     -8.193666      7.892609
  H       3.626611     -7.445707      5.019155
  H       2.992917     -8.786366      5.990382
  H       4.121702     -9.456758      7.946183
  H       5.887563     -9.098145      9.654926
  H       7.145343     -6.946070      9.719845
  H       6.614587     -5.157954      8.063952
  H       4.835743     -5.513224      6.373658
  H       2.471646     -5.363409      4.866630
  H       0.482760     -3.995041      5.390971
  N      -4.265688     -2.565092      4.858662
  N      -4.484008     -1.583363      5.423494
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.629777732901
  N      -3.248384     -3.470919      2.213464
  C      -2.916078     -4.388773      1.122393
  C      -2.653356     -5.772688      1.690647
  N      -3.634259     -6.090264      2.760205
  C      -4.969952     -6.447746      2.217966
  C      -6.049290     -6.161783      3.252468
  N      -5.811811     -4.850042      3.865531
  Mo     -3.941393     -4.212124      3.918042
  N      -2.788356     -5.216353      5.185974
  C      -2.140713     -6.428270      4.672390
  C      -3.099699     -7.109442      3.701693
  H      -1.880937     -7.134120      5.474992
  H      -1.187229     -6.186820      4.170525
  H      -3.949113     -7.515571      4.268425
  H      -2.622096     -7.935566      3.143141
  H      -7.026153     -6.203184      2.737940
  H      -6.071456     -6.965435      4.015530
  H      -5.139435     -5.808735      1.339750
  H      -4.989367     -7.502813      1.888546
  H      -2.006283     -4.069412      0.586330
  H      -3.727012     -4.423386      0.368178
  H      -1.657672     -5.775320      2.154972
  H      -2.670813     -6.547051      0.902074
  C      -3.417549     -1.658952      0.459394
  C      -3.125761     -2.034013      1.915398
  C      -1.748956     -1.485521      2.407176
  C      -0.571898     -2.301362      1.952119
  C      -0.185751     -3.439660      2.681674
  C       0.851767     -4.259778      2.243555
  C       1.555597     -3.964587      1.066441
  C       2.707805     -4.840593      0.617982
  C       3.863157     -4.823510      1.599061
  C       4.546781     -3.628827      1.870158
  C       5.589737     -3.596454      2.796150
  C       5.972719     -4.764598      3.466534
  C       5.307349     -5.961455      3.196108
  C       4.258030     -5.986176      2.271309
  C       1.190735     -2.818809      0.351302
  C       0.140575     -2.002453      0.784278
  C      -7.872992     -5.042307      5.270570
  C      -7.009485     -4.164378      4.360160
  C      -7.825280     -3.554680      3.187906
  C      -8.897809     -2.605246      3.646914
  C     -10.256971     -2.949595      3.607079
  C     -11.237188     -2.072888      4.070135
  C     -10.891908     -0.818551      4.592427
  C     -11.959703      0.116564      5.114818
  C     -12.616835     -0.368670      6.394848
  C     -14.012006     -0.407944      6.513860
  C     -14.620945     -0.836754      7.697253
  C     -13.838061     -1.233157      8.783395
  C     -12.443783     -1.200579      8.675297
  C     -11.840475     -0.775468      7.490889
  C      -9.535161     -0.471686      4.634134
  C      -8.552940     -1.349443      4.169375
  C      -3.373763     -6.211218      7.411178
  C      -2.826719     -5.004198      6.639926
  C      -1.488198     -4.455802      7.217477
  C      -0.261695     -5.293579      6.977017
  C       0.009637     -6.460767      7.712144
  C       1.120117     -7.253340      7.421657
  C       2.002752     -6.907801      6.388013
  C       3.213192     -7.763090      6.074650
  C       4.356762     -7.529772      7.042616
  C       4.689368     -8.489659      8.006475
  C       5.726699     -8.263449      8.915606
  C       6.451539     -7.070639      8.868841
  C       6.131665     -6.106653      7.907354
  C       5.092213     -6.334129      7.003636
  C       1.755555     -5.726994      5.678482
  C       0.646349     -4.933523      5.974293
  H      -4.403135     -2.035745      0.147524
  H      -2.662851     -2.051174     -0.237259
  H      -3.427869     -0.564019      0.359998
  H      -3.877936     -1.518204      2.530816
  H      -1.648658     -0.438591      2.079126
  H      -1.783624     -1.485652      3.507286
  H      -0.728572     -3.687894      3.595964
  H       1.132568     -5.134681      2.835638
  H       3.054055     -4.495574     -0.369078
  H       2.366014     -5.880817      0.496213
  H       4.247622     -2.711652      1.356175
  H       6.108355     -2.656780      2.996622
  H       6.789252     -4.742448      4.190695
  H       5.605578     -6.880546      3.706076
  H       3.740836     -6.926849      2.062214
  H       1.732944     -2.562340     -0.562914
  H      -0.125513     -1.115030      0.204088
  H      -7.263623     -5.461397      6.085106
  H      -8.683331     -4.446573      5.714739
  H      -8.336212     -5.875000      4.719858
  H      -6.650452     -3.316577      4.960967
  H      -7.104140     -3.023460      2.545364
  H      -8.270457     -4.363121      2.585641
  H     -10.547888     -3.922356      3.201337
  H     -12.289925     -2.365654      4.030112
  H     -11.510900      1.108486      5.290293
  H     -12.740857      0.257137      4.351460
  H     -14.628471     -0.100325      5.665080
  H     -15.710329     -0.864056      7.767932
  H     -14.310147     -1.570146      9.708233
  H     -11.823018     -1.511452      9.518222
  H     -10.751049     -0.764701      7.409235
  H      -9.245157      0.503844      5.033422
  H      -7.500721     -1.054720      4.210911
  H      -4.359841     -6.491319      7.011469
  H      -2.717655     -7.090532      7.352495
  H      -3.492025     -5.957017      8.474780
  H      -3.544302     -4.182919      6.797394
  H      -1.333830     -3.464708      6.763801
  H      -1.633540     -4.299226      8.299752
  H      -0.658513     -6.752852      8.525564
  H       1.306128     -8.157898      8.007077
  H       3.547964     -7.535414      5.052500
  H       2.933001     -8.827192      6.097440
  H       4.128450     -9.427229      8.044010
  H       5.970155     -9.023141      9.661304
  H       7.263312     -6.892352      9.576542
  H       6.694838     -5.172229      7.861052
  H       4.844890     -5.573245      6.258393
  H       2.443281     -5.424130      4.885245
  H       0.474316     -4.020186      5.402089
  N      -4.256139     -2.546769      4.888576
  N      -4.480706     -1.566427      5.449507
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630152557977
  N      -3.259092     -3.471724      2.194634
  C      -2.932395     -4.390563      1.103927
  C      -2.662245     -5.772536      1.671461
  N      -3.635816     -6.090978      2.746568
  C      -4.975188     -6.452487      2.215448
  C      -6.046957     -6.164935      3.258584
  N      -5.807965     -4.850700      3.866072
  Mo     -3.936957     -4.212645      3.905389
  N      -2.772509     -5.213339      5.165558
  C      -2.126726     -6.422888      4.646984
  C      -3.091479     -7.107419      3.684406
  H      -1.859251     -7.127649      5.448152
  H      -1.177372     -6.178434      4.138400
  H      -3.936029     -7.514331      4.257175
  H      -2.616474     -7.932667      3.122430
  H      -7.027575     -6.211872      2.752011
  H      -6.060978     -6.965066      4.025081
  H      -5.152606     -5.816600      1.336816
  H      -4.993925     -7.508649      1.889348
  H      -2.027450     -4.070374      0.559937
  H      -3.750129     -4.426932      0.356862
  H      -1.665031     -5.772444      2.131037
  H      -2.682609     -6.548003      0.884168
  C      -3.446109     -1.677613      0.431050
  C      -3.144552     -2.036962      1.888395
  C      -1.766812     -1.479980      2.366908
  C      -0.588316     -2.294762      1.916765
  C      -0.196873     -3.422009      2.659708
  C       0.844638     -4.240625      2.234003
  C       1.546954     -3.956799      1.053668
  C       2.704112     -4.832806      0.624248
  C       3.818718     -4.869059      1.650430
  C       4.433960     -3.679638      2.070395
  C       5.447127     -3.698561      3.027880
  C       5.867413     -4.912156      3.583983
  C       5.266523     -6.101347      3.171155
  C       4.245341     -6.076584      2.215147
  C       1.174889     -2.824140      0.321498
  C       0.121380     -2.007029      0.744612
  C      -7.865908     -5.037072      5.279002
  C      -7.003960     -4.164471      4.362286
  C      -7.823553     -3.558342      3.191387
  C      -8.892016     -2.606631      3.653100
  C     -10.251614     -2.949649      3.617017
  C     -11.229844     -2.071424      4.080935
  C     -10.881433     -0.816922      4.600366
  C     -11.945361      0.120442      5.123806
  C     -12.600535     -0.358441      6.405417
  C     -13.995169     -0.382595      6.530720
  C     -14.603212     -0.805373      7.716130
  C     -13.819865     -1.212275      8.797529
  C     -12.426275     -1.195931      8.682482
  C     -11.823939     -0.775674      7.496470
  C      -9.524466     -0.472544      4.639164
  C      -8.544989     -1.351308      4.173415
  C      -3.352752     -6.235792      7.376652
  C      -2.811426     -5.016950      6.620398
  C      -1.474635     -4.470650      7.204638
  C      -0.240701     -5.293396      6.946518
  C       0.033263     -6.479151      7.649153
  C       1.155003     -7.251151      7.348965
  C       2.050243     -6.863532      6.342121
  C       3.280885     -7.689244      6.033738
  C       4.398869     -7.463688      7.031786
  C       4.741009     -8.451574      7.963347
  C       5.755176     -8.233640      8.900195
  C       6.445135     -7.020146      8.915170
  C       6.112607     -6.027071      7.988595
  C       5.097166     -6.246966      7.057356
  C       1.799950     -5.665808      5.662543
  C       0.675911     -4.895406      5.964733
  H      -4.430715     -2.062775      0.128355
  H      -2.693465     -2.071945     -0.266502
  H      -3.462835     -0.583931      0.321989
  H      -3.896008     -1.519213      2.503958
  H      -1.672175     -0.436533      2.026547
  H      -1.796278     -1.467885      3.466813
  H      -0.738077     -3.660769      3.576969
  H       1.131680     -5.105378      2.838078
  H       3.093191     -4.460790     -0.336953
  H       2.353765     -5.863066      0.454229
  H       4.103312     -2.727218      1.648935
  H       5.912877     -2.763131      3.343825
  H       6.658648     -4.929673      4.335539
  H       5.590452     -7.052420      3.597385
  H       3.776419     -7.011716      1.896312
  H       1.715833     -2.577395     -0.595832
  H      -0.149212     -1.128302      0.153697
  H      -7.255067     -5.455228      6.092367
  H      -8.673006     -4.438426      5.724230
  H      -8.333422     -5.870131      4.732469
  H      -6.641153     -3.315135      4.958880
  H      -7.104899     -3.032797      2.542091
  H      -8.275560     -4.368360      2.596356
  H     -10.544226     -3.922851      3.214345
  H     -12.282618     -2.363372      4.045301
  H     -11.494626      1.111864      5.295643
  H     -12.728671      0.260300      4.362219
  H     -14.611969     -0.066981      5.685377
  H     -15.692260     -0.819683      7.792165
  H     -14.291113     -1.544621      9.724136
  H     -11.805161     -1.515618      9.521526
  H     -10.734962     -0.778410      7.409443
  H      -9.232524      0.502352      5.037848
  H      -7.492247     -1.059007      4.213751
  H      -4.336697     -6.516267      6.973123
  H      -2.691576     -7.110515      7.307604
  H      -3.473130     -5.995535      8.443046
  H      -3.533530     -4.201969      6.787827
  H      -1.326620     -3.468699      6.774207
  H      -1.622324     -4.339016      8.289614
  H      -0.640092     -6.800629      8.446723
  H       1.345577     -8.168649      7.911841
  H       3.632740     -7.429083      5.024384
  H       3.019435     -8.758343      6.025512
  H       4.206962     -9.405013      7.952492
  H       6.007612     -9.015804      9.618852
  H       7.238676     -6.847761      9.644339
  H       6.647277     -5.075117      7.991591
  H       4.838433     -5.463358      6.341994
  H       2.497757     -5.330252      4.890309
  H       0.504560     -3.963829      5.421743
  N      -4.246295     -2.550095      4.878878
  N      -4.468314     -1.570958      5.443333
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630359020478
  N      -3.269646     -3.470661      2.181076
  C      -2.939853     -4.394881      1.096321
  C      -2.659678     -5.771236      1.672244
  N      -3.627587     -6.086960      2.753117
  C      -4.966849     -6.461512      2.230054
  C      -6.035509     -6.172158      3.276346
  N      -5.801888     -4.851472      3.872089
  Mo     -3.934469     -4.203166      3.900523
  N      -2.759593     -5.188302      5.163819
  C      -2.109370     -6.397082      4.649871
  C      -3.073662     -7.093764      3.695643
  H      -1.834944     -7.095076      5.454468
  H      -1.163586     -6.150257      4.135887
  H      -3.913830     -7.501987      4.273710
  H      -2.595577     -7.919530      3.137045
  H      -7.018697     -6.230041      2.776214
  H      -6.039444     -6.965453      4.049911
  H      -5.152261     -5.834643      1.346717
  H      -4.979183     -7.520547      1.913182
  H      -2.038595     -4.072505      0.547553
  H      -3.759740     -4.441268      0.352057
  H      -1.660936     -5.763686      2.127860
  H      -2.679677     -6.552448      0.890677
  C      -3.463544     -1.690820      0.405466
  C      -3.161854     -2.037730      1.865606
  C      -1.787563     -1.470648      2.342806
  C      -0.601716     -2.279086      1.900871
  C      -0.203347     -3.399095      2.650973
  C       0.848004     -4.209068      2.234043
  C       1.554789     -3.922718      1.057270
  C       2.719256     -4.792769      0.637615
  C       3.794958     -4.893819      1.700316
  C       4.332296     -3.732775      2.277995
  C       5.322830     -3.813635      3.255441
  C       5.797210     -5.061084      3.675256
  C       5.269215     -6.221923      3.110566
  C       4.270949     -6.136395      2.134139
  C       1.175865     -2.797190      0.317837
  C       0.111345     -1.989589      0.731118
  C      -7.856596     -5.034715      5.290666
  C      -7.000103     -4.166749      4.364307
  C      -7.825766     -3.574688      3.190904
  C      -8.894636     -2.622061      3.649443
  C     -10.253397     -2.968712      3.621711
  C     -11.231830     -2.089766      4.083826
  C     -10.884313     -0.830623      4.592128
  C     -11.947631      0.108032      5.113480
  C     -12.599154     -0.363478      6.399060
  C     -13.993234     -0.381254      6.530126
  C     -14.598050     -0.796463      7.719606
  C     -13.812030     -1.202567      8.799165
  C     -12.419082     -1.192935      8.678161
  C     -11.819936     -0.779877      7.488246
  C      -9.528225     -0.482671      4.622078
  C      -8.548793     -1.362188      4.158845
  C      -3.334031     -6.203552      7.378949
  C      -2.795990     -4.986381      6.617508
  C      -1.458368     -4.437214      7.198048
  C      -0.224565     -5.259269      6.937006
  C       0.047678     -6.446501      7.636824
  C       1.165335     -7.221899      7.331228
  C       2.059340     -6.835227      6.323289
  C       3.285146     -7.665605      6.010469
  C       4.407815     -7.448250      7.004012
  C       4.766104     -8.448225      7.916169
  C       5.787563     -8.237857      8.846888
  C       6.467789     -7.019380      8.875477
  C       6.117839     -6.013926      7.969014
  C       5.095842     -6.226733      7.043898
  C       1.812636     -5.634200      5.647787
  C       0.691505     -4.861050      5.954285
  H      -4.444228     -2.086083      0.103944
  H      -2.706604     -2.083806     -0.288000
  H      -3.488779     -0.598155      0.288770
  H      -3.916779     -1.519656      2.476878
  H      -1.698594     -0.428639      1.996528
  H      -1.819498     -1.452059      3.442455
  H      -0.744896     -3.638670      3.567954
  H       1.142603     -5.068236      2.842104
  H       3.149869     -4.384557     -0.291157
  H       2.364533     -5.809439      0.404002
  H       3.958551     -2.755762      1.962998
  H       5.728760     -2.899947      3.693637
  H       6.569822     -5.127422      4.442957
  H       5.631647     -7.198908      3.434650
  H       3.858645     -7.049568      1.696563
  H       1.722297     -2.546889     -0.595093
  H      -0.163276     -1.114918      0.136217
  H      -7.242937     -5.441674      6.107363
  H      -8.666227     -4.436188      5.731006
  H      -8.320170     -5.875449      4.752660
  H      -6.639442     -3.311093      4.953137
  H      -7.112220     -3.053558      2.532671
  H      -8.279031     -4.391676      2.606451
  H     -10.545282     -3.945800      3.228347
  H     -12.283756     -2.385063      4.055820
  H     -11.497440      1.100772      5.278771
  H     -12.732998      0.243245      4.353090
  H     -14.612176     -0.066315      5.686218
  H     -15.686723     -0.805449      7.800321
  H     -14.280796     -1.529057      9.728984
  H     -11.795875     -1.512175      9.515711
  H     -10.731439     -0.787802      7.396544
  H      -9.236849      0.495592      5.012577
  H      -7.496763     -1.066877      4.193143
  H      -4.317561     -6.488190      6.977818
  H      -2.670325     -7.076413      7.311925
  H      -3.453512     -5.960266      8.444684
  H      -3.518938     -4.171845      6.783074
  H      -1.311982     -3.434693      6.768856
  H      -1.604872     -4.307088      8.283272
  H      -0.624472     -6.767716      8.435402
  H       1.354663     -8.140842      7.891949
  H       3.635569     -7.404429      5.000347
  H       3.018522     -8.733470      6.001431
  H       4.239069     -9.405254      7.894727
  H       6.053016     -9.029657      9.549982
  H       7.266723     -6.852475      9.599871
  H       6.644297     -5.057528      7.983150
  H       4.823568     -5.434477      6.344060
  H       2.510233     -5.299982      4.874808
  H       0.522612     -3.925786      5.416347
  N      -4.249488     -2.536179      4.864030
  N      -4.474469     -1.554280      5.424071
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630519451886
  N      -3.280203     -3.449861      2.159356
  C      -2.951102     -4.383006      1.083330
  C      -2.663159     -5.752476      1.671398
  N      -3.623485     -6.059060      2.760799
  C      -4.964368     -6.447729      2.250870
  C      -6.026264     -6.149886      3.302470
  N      -5.795329     -4.819745      3.877906
  Mo     -3.930140     -4.165430      3.891180
  N      -2.740928     -5.131058      5.156970
  C      -2.091109     -6.342426      4.650462
  C      -3.059090     -7.053111      3.710386
  H      -1.810255     -7.031177      5.460466
  H      -1.149607     -6.098436      4.127347
  H      -3.894090     -7.458740      4.297471
  H      -2.580719     -7.882432      3.157262
  H      -7.014124     -6.221704      2.813955
  H      -6.016538     -6.931350      4.087807
  H      -5.159414     -5.834850      1.360007
  H      -4.971361     -7.511133      1.949122
  H      -2.053431     -4.062112      0.527952
  H      -3.774280     -4.439397      0.343147
  H      -1.662693     -5.739380      2.121297
  H      -2.687044     -6.542275      0.898666
  C      -3.462648     -1.685418      0.370572
  C      -3.166847     -2.019450      1.834550
  C      -1.791738     -1.450796      2.310958
  C      -0.598542     -2.254135      1.879508
  C      -0.199188     -3.370906      2.632663
  C       0.854837     -4.178639      2.218174
  C       1.569224     -3.888254      1.047518
  C       2.724138     -4.767978      0.623838
  C       3.784170     -4.953292      1.691219
  C       4.347003     -3.843942      2.341540
  C       5.358340     -4.007409      3.287752
  C       5.823151     -5.285987      3.606793
  C       5.255342     -6.398123      2.984445
  C       4.243283     -6.230486      2.034909
  C       1.194461     -2.760268      0.309117
  C       0.122630     -1.959855      0.715120
  C      -7.835937     -4.994444      5.317958
  C      -6.992997     -4.135487      4.370760
  C      -7.835316     -3.565243      3.199298
  C      -8.907114     -2.618241      3.662439
  C     -10.262715     -2.977362      3.653668
  C     -11.243285     -2.105615      4.124632
  C     -10.900958     -0.840563      4.621085
  C     -11.965603      0.093260      5.148276
  C     -12.639523     -0.403346      6.410710
  C     -14.035363     -0.456656      6.505087
  C     -14.659893     -0.899702      7.673816
  C     -13.892147     -1.298909      8.768512
  C     -12.497483     -1.253922      8.683881
  C     -11.878644     -0.812737      7.514945
  C      -9.548249     -0.480261      4.631190
  C      -8.567174     -1.352704      4.160296
  C      -3.300538     -6.125218      7.384692
  C      -2.764952     -4.916241      6.608137
  C      -1.421454     -4.365078      7.174158
  C      -0.193472     -5.197798      6.919530
  C       0.067705     -6.377252      7.634771
  C       1.176852     -7.167479      7.338267
  C       2.076237     -6.801811      6.327637
  C       3.295982     -7.646705      6.034711
  C       4.406670     -7.446233      7.043262
  C       4.800803     -8.480126      7.900490
  C       5.818244     -8.285782      8.839386
  C       6.456015     -7.048353      8.932476
  C       6.067011     -6.008146      8.083006
  C       5.050797     -6.206194      7.149700
  C       1.841483     -5.606774      5.636960
  C       0.726450     -4.820097      5.931408
  H      -4.440892     -2.084929      0.068331
  H      -2.702048     -2.082817     -0.315933
  H      -3.488923     -0.593881      0.244440
  H      -3.922113     -1.494486      2.439729
  H      -1.704237     -0.410740      1.958141
  H      -1.827394     -1.425752      3.410204
  H      -0.741273     -3.611976      3.549337
  H       1.149490     -5.041195      2.820545
  H       3.185522     -4.340224     -0.281773
  H       2.345153     -5.762057      0.332910
  H       3.981972     -2.843270      2.101551
  H       5.788677     -3.132431      3.778345
  H       6.611169     -5.416590      4.349275
  H       5.599522     -7.401394      3.242411
  H       3.801547     -7.104666      1.551551
  H       1.751504     -2.502080     -0.594831
  H      -0.150739     -1.084500      0.120905
  H      -7.212789     -5.385457      6.134936
  H      -8.645240     -4.395015      5.756721
  H      -8.298699     -5.845916      4.796315
  H      -6.630276     -3.270519      4.944534
  H      -7.135513     -3.045914      2.525437
  H      -8.289686     -4.392987      2.631057
  H     -10.550608     -3.959881      3.271577
  H     -12.292038     -2.412203      4.114223
  H     -11.510251      1.077898      5.343732
  H     -12.737456      0.252595      4.378482
  H     -14.639993     -0.146771      5.649222
  H     -15.749583     -0.935218      7.726645
  H     -14.376351     -1.646786      9.682339
  H     -11.888412     -1.567046      9.533884
  H     -10.788333     -0.792434      7.451021
  H      -9.260364      0.501961      5.013841
  H      -7.517748     -1.047437      4.181412
  H      -4.287585     -6.411301      6.994349
  H      -2.638606     -6.999272      7.318659
  H      -3.410049     -5.874415      8.449649
  H      -3.484809     -4.098608      6.771422
  H      -1.271005     -3.367680      6.735444
  H      -1.564876     -4.223746      8.258304
  H      -0.606190     -6.681411      8.438313
  H       1.359305     -8.079140      7.912691
  H       3.667920     -7.391279      5.029162
  H       3.015781     -8.711207      6.023169
  H       4.305031     -9.451155      7.828999
  H       6.112845     -9.104593      9.498266
  H       7.250935     -6.892921      9.663558
  H       6.558748     -5.035612      8.149416
  H       4.746361     -5.388620      6.494889
  H       2.542587     -5.289986      4.860589
  H       0.567336     -3.887188      5.385588
  N      -4.244069     -2.489956      4.838675
  N      -4.463985     -1.499673      5.389226
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630796293534
  N      -3.279104     -3.427301      2.161946
  C      -2.951135     -4.356880      1.082051
  C      -2.653318     -5.726230      1.666338
  N      -3.606053     -6.039209      2.761005
  C      -4.947613     -6.433185      2.257437
  C      -6.005592     -6.141044      3.313970
  N      -5.778085     -4.809925      3.888634
  Mo     -3.915678     -4.148060      3.896217
  N      -2.715768     -5.110325      5.154633
  C      -2.063024     -6.318713      4.643229
  C      -3.032951     -7.031989      3.707048
  H      -1.774760     -7.007719      5.450591
  H      -1.125575     -6.070483      4.115035
  H      -3.863117     -7.441455      4.298501
  H      -2.553855     -7.859073      3.151176
  H      -6.995270     -6.216826      2.829659
  H      -5.988743     -6.923351      4.098463
  H      -5.150089     -5.820821      1.367661
  H      -4.952265     -7.496505      1.955356
  H      -2.057803     -4.030540      0.522730
  H      -3.777411     -4.416455      0.345713
  H      -1.649656     -5.708871      2.110041
  H      -2.677992     -6.514682      0.892167
  C      -3.479507     -1.656870      0.378472
  C      -3.175422     -1.994904      1.840176
  C      -1.801337     -1.420946      2.310264
  C      -0.611696     -2.227197      1.874848
  C      -0.210491     -3.343100      2.628347
  C       0.841028     -4.152886      2.210296
  C       1.548990     -3.866977      1.034280
  C       2.693586     -4.755421      0.601085
  C       3.722276     -5.023426      1.680515
  C       4.239130     -3.973797      2.455875
  C       5.225091     -4.211617      3.413655
  C       5.710831     -5.506454      3.617609
  C       5.190581     -6.561198      2.866328
  C       4.202308     -6.318937      1.907746
  C       1.172827     -2.739324      0.296163
  C       0.104376     -1.936163      0.706452
  C      -7.812686     -4.990001      5.335871
  C      -6.977587     -4.129254      4.383324
  C      -7.825929     -3.567723      3.211672
  C      -8.900852     -2.622073      3.671391
  C     -10.255619     -2.984529      3.663615
  C     -11.238644     -2.113044      4.130332
  C     -10.899901     -0.845070      4.622035
  C     -11.968108      0.089107      5.142948
  C     -12.660627     -0.414985      6.392857
  C     -14.057742     -0.474027      6.465147
  C     -14.698910     -0.924691      7.622289
  C     -13.946779     -1.325553      8.727483
  C     -12.550869     -1.274612      8.665067
  C     -11.915441     -0.826085      7.507572
  C      -9.547843     -0.481198      4.631672
  C      -8.564062     -1.353306      4.164293
  C      -3.266160     -6.105396      7.384550
  C      -2.735328     -4.895325      6.606472
  C      -1.392513     -4.340232      7.170177
  C      -0.162906     -5.171847      6.919302
  C       0.104289     -6.344766      7.644051
  C       1.217589     -7.131868      7.353574
  C       2.113999     -6.770193      6.338432
  C       3.336314     -7.612812      6.049927
  C       4.445449     -7.412231      7.061592
  C       4.878130     -8.463980      7.877462
  C       5.897058     -8.272822      8.815671
  C       6.498448     -7.020719      8.949122
  C       6.071567     -5.962313      8.140772
  C       5.053452     -6.156930      7.208309
  C       1.871849     -5.582537      5.637687
  C       0.753577     -4.798576      5.927079
  H      -4.456969     -2.060944      0.078763
  H      -2.719244     -2.047347     -0.312639
  H      -3.512744     -0.564944      0.256661
  H      -3.930004     -1.475193      2.450304
  H      -1.716357     -0.382008      1.953553
  H      -1.832765     -1.392723      3.409755
  H      -0.746566     -3.580326      3.549404
  H       1.139974     -5.013505      2.813573
  H       3.189581     -4.298652     -0.271792
  H       2.297536     -5.723318      0.250217
  H       3.855605     -2.962106      2.307120
  H       5.618372     -3.382171      4.004500
  H       6.478974     -5.695503      4.368505
  H       5.551202     -7.578356      3.031910
  H       3.794884     -7.148511      1.324776
  H       1.726187     -2.483320     -0.610877
  H      -0.170795     -1.061373      0.112015
  H      -7.184511     -5.375166      6.152090
  H      -8.624042     -4.393496      5.775378
  H      -8.272206     -5.845783      4.818365
  H      -6.617960     -3.260184      4.952718
  H      -7.129880     -3.048226      2.533744
  H      -8.277186     -4.400321      2.648004
  H     -10.541189     -3.969221      3.284960
  H     -12.286821     -2.422221      4.120099
  H     -11.511109      1.070292      5.351940
  H     -12.728923      0.257813      4.364215
  H     -14.650160     -0.162822      5.601118
  H     -15.789257     -0.964920      7.657804
  H     -14.444000     -1.679364      9.632154
  H     -11.953955     -1.588829      9.523395
  H     -10.824281     -0.800887      7.460755
  H      -9.262496      0.503272      5.010797
  H      -7.515416     -1.044957      4.184057
  H      -4.254423     -6.393002      6.997829
  H      -2.603256     -6.978599      7.315322
  H      -3.371760     -5.854981      8.450080
  H      -3.456627     -4.079136      6.771534
  H      -1.244438     -3.344453      6.726363
  H      -1.535113     -4.194182      8.253935
  H      -0.566705     -6.645034      8.451571
  H       1.405127     -8.038068      7.935317
  H       3.711234     -7.357830      5.045961
  H       3.057329     -8.677604      6.037072
  H       4.410531     -9.446316      7.774611
  H       6.221080     -9.105638      9.442638
  H       7.294264     -6.867905      9.679971
  H       6.534471     -4.978378      8.239596
  H       4.718828     -5.325412      6.585550
  H       2.569908     -5.269571      4.856984
  H       0.587600     -3.873171      5.371556
  N      -4.231586     -2.474645      4.848115
  N      -4.451292     -1.487120      5.399524
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630787564437
  N      -3.279393     -3.417562      2.156165
  C      -2.945963     -4.342090      1.073301
  C      -2.648225     -5.713726      1.653041
  N      -3.600746     -6.031786      2.746797
  C      -4.940379     -6.426733      2.239761
  C      -6.002029     -6.139560      3.293312
  N      -5.776213     -4.811662      3.875608
  Mo     -3.915643     -4.145428      3.887557
  N      -2.713615     -5.108534      5.143784
  C      -2.057945     -6.314845      4.629179
  C      -3.026289     -7.026951      3.690340
  H      -1.767701     -7.005725      5.434427
  H      -1.121074     -6.063741      4.101437
  H      -3.855642     -7.440213      4.280640
  H      -2.545317     -7.851487      3.132354
  H      -6.990115     -6.210679      2.804915
  H      -5.989164     -6.926996      4.073111
  H      -5.142297     -5.812214      1.351011
  H      -4.942693     -7.489112      1.934515
  H      -2.051208     -4.011333      0.518912
  H      -3.768624     -4.401025      0.332864
  H      -1.644317     -5.697405      2.096903
  H      -2.672262     -6.499241      0.875827
  C      -3.478711     -1.637112      0.379559
  C      -3.178892     -1.983085      1.840924
  C      -1.808142     -1.407061      2.317235
  C      -0.618098     -2.212644      1.881179
  C      -0.218136     -3.330210      2.633043
  C       0.834762     -4.139446      2.215386
  C       1.543358     -3.853004      1.039068
  C       2.681615     -4.745021      0.594405
  C       3.677049     -5.094917      1.680457
  C       4.121628     -4.124191      2.590987
  C       5.067884     -4.440133      3.566690
  C       5.589539     -5.734992      3.649704
  C       5.149029     -6.711000      2.753917
  C       4.197003     -6.391328      1.781432
  C       1.166988     -2.724033      0.302829
  C       0.099123     -1.920318      0.714051
  C      -7.809760     -4.999962      5.322632
  C      -6.976534     -4.134168      4.372896
  C      -7.825825     -3.569787      3.202626
  C      -8.898534     -2.621733      3.664484
  C     -10.254170     -2.981425      3.663361
  C     -11.233158     -2.107683      4.134497
  C     -10.889797     -0.839988      4.624369
  C     -11.953943      0.095514      5.153111
  C     -12.645866     -0.417441      6.400776
  C     -14.043022     -0.472680      6.477420
  C     -14.681626     -0.932494      7.632818
  C     -13.926858     -1.346059      8.731832
  C     -12.530767     -1.298546      8.665362
  C     -11.897918     -0.841205      7.509530
  C      -9.536963     -0.477967      4.626074
  C      -8.556803     -1.352641      4.153976
  C      -3.257213     -6.107360      7.374788
  C      -2.732704     -4.895008      6.596226
  C      -1.393043     -4.331920      7.158558
  C      -0.156851     -5.154181      6.910549
  C       0.126590     -6.319055      7.643671
  C       1.252824     -7.091132      7.360855
  C       2.143163     -6.724555      6.341396
  C       3.379493     -7.548357      6.057585
  C       4.478355     -7.338298      7.080501
  C       4.961375     -8.403954      7.849012
  C       5.974399     -8.208173      8.792501
  C       6.520333     -6.937304      8.979312
  C       6.044347     -5.864435      8.218548
  C       5.031499     -6.063547      7.280530
  C       1.880517     -5.548526      5.629041
  C       0.752678     -4.777277      5.914100
  H      -4.453123     -2.044587      0.073247
  H      -2.712997     -2.019443     -0.310348
  H      -3.517337     -0.544624      0.263737
  H      -3.936712     -1.468638      2.450894
  H      -1.723964     -0.366884      1.964004
  H      -1.841594     -1.382758      3.416983
  H      -0.754798     -3.568908      3.553292
  H       1.132485     -5.000139      2.819378
  H       3.211775     -4.256016     -0.240423
  H       2.275519     -5.683498      0.180569
  H       3.708485     -3.114402      2.538261
  H       5.399657     -3.672391      4.268580
  H       6.325351     -5.985304      4.415367
  H       5.541656     -7.727859      2.817365
  H       3.849225     -7.160508      1.086480
  H       1.719342     -2.467429     -0.604956
  H      -0.175607     -1.044617      0.120545
  H      -7.181460     -5.383322      6.140001
  H      -8.624790     -4.407242      5.761078
  H      -8.264364     -5.857394      4.803431
  H      -6.618498     -3.266279      4.944834
  H      -7.129247     -3.048974      2.525919
  H      -8.277452     -4.400387      2.636393
  H     -10.543824     -3.965620      3.285983
  H     -12.282072     -2.415177      4.129607
  H     -11.491831      1.072874      5.369284
  H     -12.714827      0.274728      4.376849
  H     -14.637600     -0.151213      5.618469
  H     -15.772106     -0.970049      7.671670
  H     -14.422201     -1.707106      9.634880
  H     -11.931898     -1.622669      9.518807
  H     -10.806783     -0.819254      7.458501
  H      -9.247682      0.506395      5.002946
  H      -7.507502     -1.045817      4.167873
  H      -4.245668     -6.397270      6.989340
  H      -2.592069     -6.978912      7.303454
  H      -3.361487     -5.857927      8.440744
  H      -3.457140     -4.081554      6.762270
  H      -1.252791     -3.336991      6.709444
  H      -1.534745     -4.181467      8.242034
  H      -0.540316     -6.622680      8.453481
  H       1.453276     -7.990304      7.949486
  H       3.758941     -7.281796      5.059051
  H       3.117037     -8.617179      6.032960
  H       4.537867     -9.401116      7.704249
  H       6.336834     -9.052201      9.382666
  H       7.310901     -6.781058      9.715339
  H       6.463237     -4.866154      8.360443
  H       4.655731     -5.220146      6.696663
  H       2.573291     -5.232040      4.844545
  H       0.571868     -3.861322      5.348554
  N      -4.235497     -2.474109      4.843745
  N      -4.456275     -1.488181      5.396794
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630845625070
  N      -3.274962     -3.442728      2.156609
  C      -2.936306     -4.369061      1.076638
  C      -2.654383     -5.742972      1.659145
  N      -3.618323     -6.054916      2.744823
  C      -4.955816     -6.438914      2.224976
  C      -6.026137     -6.147509      3.268032
  N      -5.794573     -4.825125      3.859852
  Mo     -3.931221     -4.167400      3.882489
  N      -2.745998     -5.139141      5.148086
  C      -2.093748     -6.350376      4.639480
  C      -3.058805     -7.055376      3.692118
  H      -1.814242     -7.043041      5.447125
  H      -1.150846     -6.105773      4.119577
  H      -3.895600     -7.464266      4.275200
  H      -2.578723     -7.882581      3.137407
  H      -7.009517     -6.205150      2.768238
  H      -6.030172     -6.940087      4.043023
  H      -5.144999     -5.819611      1.336535
  H      -4.963215     -7.500087      1.915655
  H      -2.033732     -4.043474      0.532019
  H      -3.750754     -4.423402      0.326829
  H      -1.654159     -5.733394      2.111736
  H      -2.676931     -6.528066      0.881476
  C      -3.461118     -1.662566      0.376609
  C      -3.170219     -2.008713      1.840110
  C      -1.801982     -1.432385      2.323317
  C      -0.608452     -2.235370      1.890191
  C      -0.205646     -3.350781      2.644045
  C       0.854564     -4.154852      2.232318
  C       1.564959     -3.867426      1.056602
  C       2.714352     -4.747348      0.612299
  C       3.745929     -5.024676      1.685651
  C       4.233388     -3.993300      2.502010
  C       5.188024     -4.251631      3.486853
  C       5.677877     -5.548906      3.671237
  C       5.205956     -6.582067      2.858913
  C       4.244415     -6.319385      1.878850
  C       1.180546     -2.744116      0.315538
  C       0.109045     -1.943445      0.723366
  C      -7.834932     -5.011861      5.296880
  C      -6.992244     -4.143506      4.357835
  C      -7.832277     -3.563514      3.187955
  C      -8.901128     -2.611689      3.652121
  C     -10.258887     -2.963709      3.648383
  C     -11.233028     -2.087047      4.124030
  C     -10.882828     -0.823925      4.621466
  C     -11.941868      0.112414      5.160072
  C     -12.617017     -0.401622      6.417599
  C     -14.013009     -0.449660      6.517595
  C     -14.634533     -0.910337      7.682243
  C     -13.863560     -1.331321      8.767310
  C     -12.468358     -1.290493      8.677861
  C     -11.852595     -0.832776      7.512683
  C      -9.528043     -0.468641      4.624110
  C      -8.552280     -1.346642      4.147525
  C      -3.304188     -6.132446      7.378760
  C      -2.773866     -4.922832      6.600385
  C      -1.436171     -4.360627      7.167343
  C      -0.200719     -5.184896      6.925296
  C       0.087859     -6.343081      7.668243
  C       1.213217     -7.117633      7.386595
  C       2.093396     -6.763764      6.353356
  C       3.325879     -7.591072      6.059487
  C       4.441039     -7.362178      7.061808
  C       4.919269     -8.409884      7.858097
  C       5.945958     -8.198358      8.782827
  C       6.512129     -6.929932      8.922586
  C       6.043593     -5.875145      8.132578
  C       5.016276     -6.089648      7.213068
  C       1.823859     -5.596139      5.630585
  C       0.701645     -4.818784      5.919018
  H      -4.435318     -2.067575      0.065229
  H      -2.692505     -2.047691     -0.308708
  H      -3.496219     -0.570057      0.259328
  H      -3.931041     -1.493385      2.445211
  H      -1.717857     -0.391150      1.973243
  H      -1.839272     -1.411238      3.423127
  H      -0.746530     -3.592380      3.561032
  H       1.150879     -5.012788      2.841137
  H       3.210043     -4.274863     -0.252213
  H       2.323752     -5.711824      0.247513
  H       3.845596     -2.980212      2.371881
  H       5.548368     -3.437311      4.118873
  H       6.417980     -5.753923      4.446842
  H       5.581777     -7.598385      2.992357
  H       3.872774     -7.133570      1.250010
  H       1.729351     -2.489278     -0.595133
  H      -0.169466     -1.071354      0.126154
  H      -7.212997     -5.403117      6.115663
  H      -8.649856     -4.417856      5.734271
  H      -8.290629     -5.864053      4.770017
  H      -6.631389     -3.282544      4.938238
  H      -7.128033     -3.040346      2.520815
  H      -8.284699     -4.385815      2.610453
  H     -10.553944     -3.943992      3.264627
  H     -12.283830     -2.388562      4.116637
  H     -11.477898      1.090459      5.369534
  H     -12.712260      0.290465      4.393125
  H     -14.620300     -0.122023      5.669789
  H     -15.724510     -0.942875      7.739095
  H     -14.345667     -1.693117      9.677368
  H     -11.856983     -1.620439      9.520283
  H     -10.762320     -0.816620      7.443083
  H      -9.233469      0.512629      5.005296
  H      -7.501306     -1.045276      4.162307
  H      -4.291781     -6.419731      6.988362
  H      -2.641419     -7.006435      7.312674
  H      -3.413418     -5.880308      8.443647
  H      -3.497079     -4.107087      6.760993
  H      -1.294151     -3.368464      6.712017
  H      -1.579474     -4.203718      8.249804
  H      -0.575557     -6.639445      8.483804
  H       1.416221     -8.012110      7.981643
  H       3.687384     -7.337733      5.051476
  H       3.065919     -8.660738      6.051529
  H       4.481391     -9.405589      7.749736
  H       6.303428     -9.028297      9.395812
  H       7.313446     -6.761684      9.644383
  H       6.479097     -4.879363      8.236930
  H       4.645607     -5.258591      6.607095
  H       2.509514     -5.288700      4.836156
  H       0.516744     -3.910052      5.343612
  N      -4.249541     -2.492395      4.834068
  N      -4.470029     -1.504144      5.383431
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630931297123
  N      -3.279231     -3.424780      2.168788
  C      -2.950199     -4.359604      1.093797
  C      -2.649389     -5.725328      1.685667
  N      -3.599569     -6.033629      2.784253
  C      -4.941634     -6.431917      2.285786
  C      -5.998624     -6.135030      3.342018
  N      -5.771460     -4.800507      3.908774
  Mo     -3.909956     -4.136485      3.908690
  N      -2.703520     -5.088584      5.168492
  C      -2.051630     -6.300349      4.664093
  C      -3.023944     -7.020070      3.735361
  H      -1.759986     -6.983475      5.475459
  H      -1.116133     -6.055575      4.130782
  H      -3.852345     -7.425619      4.331997
  H      -2.546012     -7.850949      3.184171
  H      -6.988442     -6.213815      2.858304
  H      -5.981327     -6.913495      4.130288
  H      -5.146673     -5.825001      1.392813
  H      -4.946457     -7.497042      1.989851
  H      -2.057441     -4.034902      0.532444
  H      -3.776278     -4.425148      0.357693
  H      -1.644432     -5.703016      2.126881
  H      -2.674272     -6.518002      0.915887
  C      -3.483493     -1.665890      0.373781
  C      -3.182364     -1.994013      1.838527
  C      -1.813326     -1.408815      2.309677
  C      -0.618146     -2.208064      1.876089
  C      -0.215335     -3.325454      2.625994
  C       0.843958     -4.127218      2.211056
  C       1.559563     -3.830187      1.042389
  C       2.707615     -4.710628      0.603349
  C       3.717180     -5.029795      1.686843
  C       4.235073     -4.019934      2.512291
  C       5.200288     -4.310356      3.477620
  C       5.667011     -5.618139      3.636180
  C       5.151366     -6.632925      2.828079
  C       4.181940     -6.338969      1.865381
  C       1.180456     -2.701102      0.307408
  C       0.103732     -1.907322      0.713595
  C      -7.799296     -4.974275      5.366453
  C      -6.970557     -4.118825      4.403900
  C      -7.825041     -3.568612      3.231143
  C      -8.900326     -2.621149      3.686067
  C     -10.254206     -2.987269      3.689024
  C     -11.237214     -2.113471      4.151307
  C     -10.899400     -0.839221      4.627528
  C     -11.968343      0.099998      5.139685
  C     -12.692725     -0.416906      6.365708
  C     -14.089802     -0.504547      6.392798
  C     -14.758498     -0.970858      7.528251
  C     -14.034207     -1.358168      8.656597
  C     -12.638131     -1.278011      8.639584
  C     -11.975335     -0.814374      7.503673
  C      -9.548316     -0.471700      4.626869
  C      -8.564333     -1.346431      4.164075
  C      -3.237009     -6.061989      7.411560
  C      -2.712413     -4.859158      6.618479
  C      -1.363725     -4.302304      7.165049
  C      -0.141843     -5.147409      6.921969
  C       0.128281     -6.302551      7.674473
  C       1.232048     -7.105046      7.389533
  C       2.112911     -6.779985      6.348191
  C       3.320717     -7.642187      6.059014
  C       4.451971     -7.433255      7.045043
  C       4.958368     -8.498599      7.798447
  C       6.005022     -8.304170      8.705150
  C       6.561044     -7.034948      8.869050
  C       6.060773     -5.962546      8.123289
  C       5.015058     -6.160633      7.222659
  C       1.867268     -5.610834      5.618628
  C       0.761467     -4.808613      5.906031
  H      -4.458017     -2.076405      0.072825
  H      -2.718723     -2.056716     -0.312364
  H      -3.521770     -0.574860      0.245933
  H      -3.942315     -1.475165      2.442836
  H      -1.735218     -0.370009      1.951377
  H      -1.846027     -1.379150      3.409067
  H      -0.757286     -3.571179      3.541245
  H       1.141955     -4.989582      2.812362
  H       3.224443     -4.226835     -0.242756
  H       2.310454     -5.660711      0.207184
  H       3.867812     -2.997685      2.398995
  H       5.589950     -3.511525      4.111627
  H       6.414310     -5.848360      4.396809
  H       5.499592     -7.659927      2.953035
  H       3.778456     -7.138261      1.238669
  H       1.738481     -2.436146     -0.594294
  H      -0.172517     -1.030844      0.122011
  H      -7.166584     -5.351852      6.182800
  H      -8.610292     -4.376133      5.804680
  H      -8.259076     -5.835174      4.857568
  H      -6.610706     -3.244093      4.964402
  H      -7.132349     -3.053119      2.546626
  H      -8.275780     -4.407042      2.675787
  H     -10.539088     -3.976686      3.322168
  H     -12.284600     -2.425632      4.149649
  H     -11.503872      1.071738      5.374070
  H     -12.709673      0.290371      4.347103
  H     -14.660394     -0.203164      5.510719
  H     -15.848417     -1.033468      7.528725
  H     -14.552964     -1.723722      9.544411
  H     -12.062968     -1.580757      9.516734
  H     -10.883898     -0.765819      7.491905
  H      -9.263670      0.517364      4.994492
  H      -7.516342     -1.035242      4.175367
  H      -4.229850     -6.350418      7.037236
  H      -2.576493     -6.937224      7.341963
  H      -3.330785     -5.802979      8.476186
  H      -3.430888     -4.040282      6.782267
  H      -1.212310     -3.316338      6.700532
  H      -1.498362     -4.134937      8.246652
  H      -0.533909     -6.576582      8.498645
  H       1.422181     -7.996590      7.992759
  H       3.681345     -7.415801      5.042837
  H       3.031047     -8.704163      6.073634
  H       4.525829     -9.494195      7.672003
  H       6.385352     -9.147807      9.284335
  H       7.377818     -6.879253      9.575872
  H       6.487563     -4.965219      8.247209
  H       4.622462     -5.318032      6.650363
  H       2.554535     -5.325064      4.818015
  H       0.594015     -3.897032      5.328206
  N      -4.224139     -2.455784      4.850820
  N      -4.439508     -1.462146      5.393257
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631015684665
  N      -3.284447     -3.432960      2.150653
  C      -2.952452     -4.367069      1.076003
  C      -2.655722     -5.733920      1.667265
  N      -3.608163     -6.041754      2.763932
  C      -4.949753     -6.436994      2.262365
  C      -6.008788     -6.140532      3.316452
  N      -5.779088     -4.809228      3.889298
  Mo     -3.917264     -4.146065      3.889597
  N      -2.712238     -5.100554      5.149242
  C      -2.062392     -6.313596      4.644303
  C      -3.035352     -7.030701      3.714422
  H      -1.771805     -6.997790      5.455043
  H      -1.126307     -6.070258      4.111541
  H      -3.865002     -7.435666      4.309863
  H      -2.558606     -7.861732      3.162473
  H      -6.997542     -6.213220      2.829527
  H      -5.996948     -6.922555      4.101490
  H      -5.152017     -5.827842      1.370154
  H      -4.955294     -7.501392      1.964081
  H      -2.057428     -4.042388      0.518296
  H      -3.775580     -4.431313      0.336489
  H      -1.651780     -5.714241      2.110707
  H      -2.680800     -6.525842      0.896719
  C      -3.487323     -1.673350      0.355227
  C      -3.189259     -2.001797      1.820817
  C      -1.822449     -1.413843      2.294014
  C      -0.624656     -2.212778      1.866635
  C      -0.217655     -3.322565      2.625791
  C       0.847159     -4.121996      2.219780
  C       1.561909     -3.832453      1.048402
  C       2.716040     -4.709188      0.616096
  C       3.719115     -5.024582      1.706133
  C       4.201858     -4.018671      2.556936
  C       5.154315     -4.306024      3.535654
  C       5.643922     -5.607047      3.682318
  C       5.165154     -6.617931      2.846876
  C       4.208072     -6.326845      1.870898
  C       1.176185     -2.712604      0.302692
  C       0.096425     -1.919330      0.701916
  C      -7.806574     -4.986766      5.346620
  C      -6.976548     -4.127849      4.388294
  C      -7.830316     -3.569337      3.218606
  C      -8.900630     -2.618636      3.679275
  C     -10.255784     -2.980200      3.689074
  C     -11.233255     -2.103910      4.158252
  C     -10.888625     -0.831417      4.634653
  C     -11.951279      0.109659      5.156840
  C     -12.663478     -0.407203      6.390411
  C     -14.060537     -0.487365      6.435290
  C     -14.716999     -0.954079      7.577810
  C     -13.980285     -1.349281      8.695383
  C     -12.584095     -1.276499      8.660739
  C     -11.933535     -0.812537      7.517808
  C      -9.536428     -0.468036      4.626224
  C      -8.557849     -1.345441      4.156551
  C      -3.249332     -6.073821      7.392530
  C      -2.722066     -4.872090      6.599666
  C      -1.374214     -4.315155      7.148639
  C      -0.150594     -5.158886      6.910459
  C       0.121943     -6.311077      7.667138
  C       1.230898     -7.109139      7.389181
  C       2.114154     -6.782884      6.350090
  C       3.329600     -7.636731      6.068101
  C       4.454160     -7.417862      7.060347
  C       4.976796     -8.482543      7.803870
  C       6.019052     -8.280555      8.713683
  C       6.554580     -7.004236      8.891411
  C       6.038280     -5.932335      8.156057
  C       4.996856     -6.138065      7.251851
  C       1.864439     -5.618069      5.615218
  C       0.754451     -4.819788      5.896336
  H      -4.460041     -2.086333      0.051566
  H      -2.719645     -2.061656     -0.329048
  H      -3.528230     -0.582367      0.227485
  H      -3.951397     -1.484292      2.423300
  H      -1.745045     -0.376011      1.932666
  H      -1.857794     -1.380912      3.393309
  H      -0.759208     -3.563131      3.542736
  H       1.148152     -4.976409      2.830730
  H       3.236838     -4.222086     -0.225618
  H       2.326007     -5.660654      0.216671
  H       3.816716     -3.001835      2.453770
  H       5.515529     -3.510247      4.190043
  H       6.381487     -5.834542      4.453265
  H       5.533263     -7.639550      2.959369
  H       3.833450     -7.123152      1.222588
  H       1.731731     -2.454006     -0.602452
  H      -0.183677     -1.049597      0.102245
  H      -7.175061     -5.367474      6.162553
  H      -8.617995     -4.389994      5.786013
  H      -8.266036     -5.845728      4.834210
  H      -6.614724     -3.256865      4.953232
  H      -7.136004     -3.053526      2.535938
  H      -8.285095     -4.403065      2.659546
  H     -10.546014     -3.968021      3.322006
  H     -12.281630     -2.412813      4.162223
  H     -11.482999      1.080737      5.386588
  H     -12.700219      0.301640      4.371894
  H     -14.640877     -0.179674      5.561775
  H     -15.807164     -1.010894      7.592157
  H     -14.489523     -1.715221      9.588574
  H     -11.999344     -1.585537      9.529338
  H     -10.842093     -0.770394      7.491682
  H      -9.246468      0.519747      4.993254
  H      -7.508812     -1.037619      4.162263
  H      -4.242018     -6.360589      7.016144
  H      -2.590234     -6.950195      7.324888
  H      -3.344997     -5.814172      8.456823
  H      -3.439867     -4.052369      6.762489
  H      -1.222343     -3.329897      6.682541
  H      -1.511113     -4.145531      8.229716
  H      -0.542129     -6.585247      8.489706
  H       1.422737     -7.998030      7.995789
  H       3.693840     -7.407870      5.053947
  H       3.049034     -8.701184      6.080220
  H       4.561010     -9.483870      7.666463
  H       6.411733     -9.123839      9.285122
  H       7.367585     -6.842668      9.601289
  H       6.448686     -4.929641      8.291180
  H       4.590570     -5.295447      6.688460
  H       2.553299     -5.331506      4.816137
  H       0.584829     -3.911791      5.314221
  N      -4.230611     -2.466007      4.832163
  N      -4.445339     -1.472733      5.374656
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631106424203
  N      -3.297365     -3.442916      2.127509
  C      -2.961242     -4.379059      1.055936
  C      -2.663656     -5.744351      1.650872
  N      -3.615470     -6.050426      2.748758
  C      -4.957257     -6.446443      2.248786
  C      -6.016185     -6.149333      3.302790
  N      -5.784796     -4.818995      3.876959
  Mo     -3.923738     -4.153596      3.869942
  N      -2.711133     -5.102040      5.127118
  C      -2.065436     -6.319007      4.625534
  C      -3.042143     -7.037629      3.701022
  H      -1.772972     -7.000348      5.438184
  H      -1.130660     -6.080068      4.088524
  H      -3.871020     -7.439227      4.299922
  H      -2.568315     -7.871336      3.150614
  H      -7.004724     -6.219332      2.814852
  H      -6.006764     -6.932615      4.086736
  H      -5.160358     -5.838026      1.356165
  H      -4.962891     -7.511064      1.951348
  H      -2.065421     -4.054109      0.499539
  H      -3.782111     -4.446860      0.314211
  H      -1.659618     -5.722662      2.094265
  H      -2.688225     -6.538052      0.882155
  C      -3.502114     -1.689199      0.324942
  C      -3.210268     -2.012265      1.793324
  C      -1.850390     -1.413399      2.272032
  C      -0.645401     -2.206884      1.854559
  C      -0.236990     -3.312334      2.619310
  C       0.838363     -4.104130      2.225423
  C       1.562352     -3.811277      1.060537
  C       2.730423     -4.675806      0.639919
  C       3.712796     -4.997392      1.746201
  C       4.164473     -4.000798      2.624222
  C       5.087106     -4.296689      3.628730
  C       5.580692     -5.596673      3.772187
  C       5.137757     -6.597208      2.904852
  C       4.207951     -6.298168      1.905173
  C       1.173058     -2.697019      0.308079
  C       0.083360     -1.911456      0.695134
  C      -7.806029     -4.998178      5.342646
  C      -6.980466     -4.138494      4.381360
  C      -7.839553     -3.579203      3.215441
  C      -8.901795     -2.621495      3.680557
  C     -10.257761     -2.979233      3.711700
  C     -11.226452     -2.096261      4.186417
  C     -10.872119     -0.820322      4.646625
  C     -11.925322      0.129312      5.173855
  C     -12.642656     -0.389522      6.403571
  C     -14.038995     -0.483775      6.439248
  C     -14.698204     -0.955743      7.578262
  C     -13.964875     -1.341923      8.701196
  C     -12.569163     -1.254667      8.675981
  C     -11.915952     -0.785639      7.536647
  C      -9.519296     -0.460563      4.616627
  C      -8.549313     -1.345023      4.141782
  C      -3.235337     -6.055941      7.381812
  C      -2.707884     -4.863043      6.576051
  C      -1.352881     -4.309720      7.110529
  C      -0.137433     -5.168773      6.885969
  C       0.132418     -6.303566      7.670067
  C       1.237126     -7.113316      7.409062
  C       2.117313     -6.818162      6.357886
  C       3.329524     -7.681380      6.093547
  C       4.461494     -7.440648      7.073409
  C       5.047134     -8.503699      7.771201
  C       6.102972     -8.284831      8.661021
  C       6.589227     -6.992736      8.865252
  C       6.009729     -5.922139      8.176609
  C       4.954878     -6.144892      7.291918
  C       1.868195     -5.672830      5.592998
  C       0.764218     -4.861216      5.859024
  H      -4.469955     -2.110115      0.016307
  H      -2.727278     -2.073182     -0.353734
  H      -3.550535     -0.598853      0.194426
  H      -3.979492     -1.498136      2.389617
  H      -1.777680     -0.376502      1.907203
  H      -1.891591     -1.376484      3.371036
  H      -0.784868     -3.554876      3.532100
  H       1.139340     -4.953319      2.843481
  H       3.264734     -4.173637     -0.184259
  H       2.355347     -5.624588      0.220412
  H       3.776214     -2.984682      2.524829
  H       5.420659     -3.508546      4.306648
  H       6.294200     -5.830371      4.563812
  H       5.512267     -7.617203      3.010459
  H       3.860530     -7.087056      1.232680
  H       1.734140     -2.436027     -0.593057
  H      -0.198009     -1.045385      0.090733
  H      -7.171489     -5.377790      6.156850
  H      -8.616886     -4.402132      5.784271
  H      -8.266125     -5.857987      4.832199
  H      -6.616673     -3.267394      4.944810
  H      -7.146835     -3.067980      2.527687
  H      -8.301463     -4.411938      2.660836
  H     -10.555495     -3.969455      3.357184
  H     -12.275400     -2.402575      4.207964
  H     -11.446159      1.093427      5.410138
  H     -12.671470      0.334995      4.389661
  H     -14.616694     -0.182547      5.561706
  H     -15.787846     -1.023493      7.585640
  H     -14.476285     -1.711732      9.591599
  H     -11.987203     -1.556238      9.549100
  H     -10.824784     -0.732490      7.517247
  H      -9.221808      0.529598      4.971135
  H      -7.499355     -1.040390      4.131116
  H      -4.232976     -6.338746      7.015375
  H      -2.582348     -6.937002      7.314887
  H      -3.320637     -5.788266      8.445025
  H      -3.419382     -4.037789      6.738434
  H      -1.193282     -3.334924      6.625120
  H      -1.484715     -4.118354      8.188629
  H      -0.529841     -6.552779      8.502013
  H       1.427721     -7.986926      8.037871
  H       3.689697     -7.479412      5.072231
  H       3.048728     -8.745209      6.131354
  H       4.669921     -9.517349      7.613707
  H       6.543871     -9.127308      9.197482
  H       7.411982     -6.817906      9.560670
  H       6.380554     -4.907331      8.333755
  H       4.498260     -5.303074      6.766511
  H       2.555608     -5.409837      4.784329
  H       0.597299     -3.967695      5.254523
  N      -4.235049     -2.470362      4.808760
  N      -4.446297     -1.473649      5.347181
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631162253810
  N      -3.312298     -3.453315      2.081716
  C      -2.970729     -4.395088      1.017269
  C      -2.672015     -5.756244      1.620806
  N      -3.623790     -6.056719      2.720165
  C      -4.966142     -6.454322      2.223226
  C      -6.023929     -6.154382      3.277815
  N      -5.789808     -4.824501      3.851610
  Mo     -3.929983     -4.155571      3.831086
  N      -2.708500     -5.094322      5.087451
  C      -2.069215     -6.317744      4.593117
  C      -3.050453     -7.039867      3.676668
  H      -1.775837     -6.993717      5.409859
  H      -1.135428     -6.086324      4.051113
  H      -3.878950     -7.435850      4.279837
  H      -2.580419     -7.877961      3.129684
  H      -7.012885     -6.222144      2.790277
  H      -6.016258     -6.937501      4.062004
  H      -5.170455     -5.848399      1.329170
  H      -4.971525     -7.519704      1.928705
  H      -2.073944     -4.071282      0.461630
  H      -3.788918     -4.469256      0.273136
  H      -1.668526     -5.731067      2.065139
  H      -2.695549     -6.554649      0.856959
  C      -3.522232     -1.715195      0.264774
  C      -3.234264     -2.024723      1.736992
  C      -1.880325     -1.412940      2.215226
  C      -0.667732     -2.203919      1.815316
  C      -0.253260     -3.293228      2.599871
  C       0.833125     -4.079777      2.226364
  C       1.561976     -3.798585      1.061942
  C       2.747570     -4.651694      0.666817
  C       3.713417     -4.949949      1.793714
  C       4.135992     -3.938399      2.668866
  C       5.040486     -4.211968      3.695698
  C       5.543999     -5.504773      3.866256
  C       5.128218     -6.520841      3.003698
  C       4.217525     -6.243670      1.980339
  C       1.163954     -2.702614      0.287295
  C       0.064368     -1.921491      0.654694
  C      -7.802805     -5.007124      5.328002
  C      -6.982435     -4.145391      4.364347
  C      -7.848571     -3.582056      3.205343
  C      -8.902522     -2.620455      3.681206
  C     -10.258260     -2.976544      3.736268
  C     -11.217962     -2.090685      4.223457
  C     -10.854705     -0.812934      4.671848
  C     -11.897718      0.140744      5.212610
  C     -12.607732     -0.382260      6.444366
  C     -14.002864     -0.488814      6.485168
  C     -14.653424     -0.968293      7.626098
  C     -13.912381     -1.349601      8.745479
  C     -12.517586     -1.249692      8.715315
  C     -11.873122     -0.773270      7.574247
  C      -9.502384     -0.454698      4.617363
  C      -8.541365     -1.342326      4.130523
  C      -3.230940     -6.022647      7.353202
  C      -2.694355     -4.842958      6.534273
  C      -1.330958     -4.299563      7.058070
  C      -0.127764     -5.180898      6.854806
  C       0.126188     -6.298566      7.668253
  C       1.221613     -7.128144      7.431890
  C       2.108650     -6.870777      6.376650
  C       3.314772     -7.749949      6.142520
  C       4.448747     -7.490190      7.115794
  C       5.083562     -8.548672      7.777020
  C       6.148023     -8.314908      8.652274
  C       6.593505     -7.011979      8.879844
  C       5.964057     -5.946057      8.229253
  C       4.900883     -6.183962      7.358486
  C       1.873936     -5.744076      5.579864
  C       0.779600     -4.912017      5.821706
  H      -4.485410     -2.145938     -0.044630
  H      -2.741597     -2.098181     -0.407672
  H      -3.578557     -0.626323      0.125492
  H      -4.009619     -1.511000      2.325741
  H      -1.811749     -0.380309      1.837659
  H      -1.927092     -1.362294      3.313443
  H      -0.803548     -3.526007      3.514061
  H       1.137267     -4.914495      2.861999
  H       3.289175     -4.147952     -0.151503
  H       2.392562     -5.608665      0.248799
  H       3.740447     -2.927285      2.549170
  H       5.351708     -3.411815      4.370084
  H       6.242914     -5.720223      4.675672
  H       5.510357     -7.535859      3.129980
  H       3.892008     -7.044662      1.311564
  H       1.727445     -2.450980     -0.614993
  H      -0.221973     -1.068644      0.034080
  H      -7.164735     -5.387262      6.139182
  H      -8.612305     -4.412410      5.773784
  H      -8.264545     -5.866642      4.818544
  H      -6.614923     -3.275977      4.927988
  H      -7.159214     -3.072701      2.512972
  H      -8.318489     -4.412052      2.653432
  H     -10.562708     -3.968062      3.391275
  H     -12.266469     -2.396257      4.265002
  H     -11.409968      1.099985      5.450847
  H     -12.648430      0.356651      4.435483
  H     -14.586576     -0.191000      5.610482
  H     -15.742374     -1.045506      7.637696
  H     -14.417031     -1.725060      9.637352
  H     -11.929794     -1.547104      9.585919
  H     -10.782549     -0.710667      7.550276
  H      -9.198016      0.536694      4.962457
  H      -7.491292     -1.039271      4.101796
  H      -4.233483     -6.296847      6.993664
  H      -2.588333     -6.911531      7.291005
  H      -3.308320     -5.745113      8.414493
  H      -3.395847     -4.008483      6.692559
  H      -1.155960     -3.336935      6.554127
  H      -1.461686     -4.085187      8.131988
  H      -0.541441     -6.517061      8.504414
  H       1.400312     -7.986907      8.084083
  H       3.679188     -7.580692      5.116301
  H       3.028258     -8.810912      6.208695
  H       4.738164     -9.570819      7.602169
  H       6.626666     -9.154257      9.160476
  H       7.422343     -6.825376      9.564870
  H       6.302030     -4.922974      8.405471
  H       4.405132     -5.345850      6.863565
  H       2.566709     -5.511064      4.766442
  H       0.625900     -4.032272      5.194217
  N      -4.238998     -2.467134      4.759916
  N      -4.446922     -1.465670      5.290592
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631252652100
  N      -3.295991     -3.436347      2.074822
  C      -2.955425     -4.386534      1.017751
  C      -2.662043     -5.744046      1.631882
  N      -3.617038     -6.033970      2.731073
  C      -4.959847     -6.429620      2.234083
  C      -6.018205     -6.120242      3.285187
  N      -5.781179     -4.787677      3.851352
  Mo     -3.919797     -4.123165      3.827873
  N      -2.701105     -5.056133      5.091095
  C      -2.066666     -6.286628      4.608264
  C      -3.049359     -7.012024      3.695939
  H      -1.777432     -6.956717      5.431339
  H      -1.131095     -6.064331      4.065426
  H      -3.880522     -7.400133      4.300614
  H      -2.581825     -7.856346      3.156384
  H      -7.006783     -6.188315      2.796856
  H      -6.013519     -6.898757      4.073977
  H      -5.160863     -5.828221      1.336223
  H      -4.968880     -7.496700      1.945722
  H      -2.055857     -4.069811      0.462418
  H      -3.771686     -4.462961      0.271720
  H      -1.659509     -5.717970      2.078466
  H      -2.685463     -6.547904      0.873727
  C      -3.493773     -1.708670      0.246785
  C      -3.208472     -2.010428      1.721060
  C      -1.850316     -1.404706      2.196782
  C      -0.641631     -2.202882      1.798575
  C      -0.233720     -3.293226      2.585221
  C       0.846289     -4.088616      2.212170
  C       1.577720     -3.813638      1.048032
  C       2.756107     -4.677118      0.653139
  C       3.710268     -4.999913      1.783862
  C       4.169443     -3.995357      2.648721
  C       5.066421     -4.290319      3.676339
  C       5.524934     -5.598312      3.858751
  C       5.071637     -6.607500      3.007305
  C       4.168769     -6.308683      1.982935
  C       1.188069     -2.715156      0.272501
  C       0.092982     -1.926547      0.638068
  C      -7.789342     -4.967960      5.333497
  C      -6.971409     -4.106688      4.367430
  C      -7.841187     -3.542968      3.211518
  C      -8.902287     -2.592314      3.693430
  C     -10.255241     -2.959063      3.746467
  C     -11.221090     -2.085036      4.242709
  C     -10.866984     -0.808844      4.702675
  C     -11.917079      0.132539      5.252374
  C     -12.646750     -0.423103      6.457711
  C     -14.039847     -0.559271      6.462569
  C     -14.707254     -1.073211      7.578634
  C     -13.985302     -1.459430      8.708721
  C     -12.592548     -1.329632      8.714561
  C     -11.931270     -0.819032      7.598221
  C      -9.517479     -0.439718      4.649972
  C      -8.550275     -1.315474      4.153739
  C      -3.226775     -5.959035      7.366163
  C      -2.684638     -4.790362      6.535302
  C      -1.317641     -4.248756      7.051322
  C      -0.122133     -5.142969      6.860190
  C       0.124173     -6.247215      7.693850
  C       1.209121     -7.093130      7.467692
  C       2.092141     -6.866769      6.401937
  C       3.284157     -7.766296      6.177124
  C       4.437237     -7.499727      7.126494
  C       5.117718     -8.558304      7.740697
  C       6.204608     -8.320466      8.586706
  C       6.627351     -7.013080      8.831981
  C       5.952373     -5.947339      8.228601
  C       4.866665     -6.189252      7.386981
  C       1.865552     -5.752917      5.584665
  C       0.782882     -4.903261      5.817664
  H      -4.460460     -2.133692     -0.059734
  H      -2.716256     -2.102501     -0.423086
  H      -3.541389     -0.620286      0.100282
  H      -3.980916     -1.487778      2.305701
  H      -1.776375     -0.373580      1.816054
  H      -1.895714     -1.350128      3.294877
  H      -0.785041     -3.520728      3.500207
  H       1.142403     -4.926234      2.847908
  H       3.310228     -4.171743     -0.155718
  H       2.392493     -5.624923      0.221411
  H       3.808818     -2.972290      2.520184
  H       5.406897     -3.494906      4.342187
  H       6.217686     -5.830245      4.668955
  H       5.417672     -7.634186      3.143459
  H       3.812370     -7.105011      1.324533
  H       1.754356     -2.467864     -0.629305
  H      -0.187515     -1.072710      0.016058
  H      -7.148829     -5.349422      6.142199
  H      -8.596501     -4.372440      5.782514
  H      -8.254206     -5.826608      4.825285
  H      -6.601475     -3.237598      4.929987
  H      -7.155535     -3.024414      2.522223
  H      -8.304647     -4.373353      2.654703
  H     -10.552310     -3.950193      3.393860
  H     -12.267050     -2.399397      4.283747
  H     -11.431237      1.083841      5.523739
  H     -12.654813      0.370880      4.469274
  H     -14.608555     -0.257548      5.579328
  H     -15.794321     -1.173307      7.562379
  H     -14.503115     -1.861630      9.581240
  H     -12.019733     -1.630292      9.594045
  H     -10.841960     -0.732958      7.601875
  H      -9.220129      0.550497      5.004579
  H      -7.502364     -1.004585      4.127714
  H      -4.232290     -6.229480      7.012050
  H      -2.590316     -6.852760      7.309589
  H      -3.298866     -5.671886      8.425340
  H      -3.381337     -3.950438      6.685652
  H      -1.135712     -3.294659      6.533848
  H      -1.446160     -4.018496      8.122231
  H      -0.542000     -6.442426      8.536963
  H       1.381875     -7.941797      8.134615
  H       3.637642     -7.628667      5.142100
  H       2.985390     -8.821649      6.273094
  H       4.789481     -9.583917      7.552984
  H       6.718301     -9.160243      9.058805
  H       7.473560     -6.823245      9.494589
  H       6.272156     -4.920923      8.419167
  H       4.336808     -5.351357      6.928612
  H       2.554743     -5.544914      4.761447
  H       0.635374     -4.033757      5.174438
  N      -4.224912     -2.425874      4.741501
  N      -4.428716     -1.417288      5.260606
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631326060316
  N      -3.273033     -3.409485      2.052460
  C      -2.933057     -4.374881      1.009087
  C      -2.646117     -5.725028      1.642345
  N      -3.605225     -5.997140      2.742389
  C      -4.948227     -6.393936      2.247034
  C      -6.007139     -6.070604      3.293173
  N      -5.767472     -4.732456      3.844874
  Mo     -3.905169     -4.070293      3.812173
  N      -2.688892     -4.987586      5.088431
  C      -2.060534     -6.229177      4.626679
  C      -3.044437     -6.963469      3.722686
  H      -1.777128     -6.887889      5.460900
  H      -1.122548     -6.021102      4.082342
  H      -3.878964     -7.339096      4.330562
  H      -2.579293     -7.817833      3.196956
  H      -6.995147     -6.141892      2.803963
  H      -6.005437     -6.840428      4.090367
  H      -5.145832     -5.801597      1.342498
  H      -4.960627     -7.464108      1.970249
  H      -2.029801     -4.069519      0.453256
  H      -3.746602     -4.457391      0.260780
  H      -1.644936     -5.695498      2.091627
  H      -2.669135     -6.538965      0.894937
  C      -3.448386     -1.702428      0.203945
  C      -3.169400     -1.988900      1.682361
  C      -1.806051     -1.391583      2.154984
  C      -0.602165     -2.201800      1.765843
  C      -0.203038     -3.287848      2.562890
  C       0.871250     -4.095039      2.198498
  C       1.606799     -3.835690      1.033522
  C       2.776587     -4.715177      0.645911
  C       3.712666     -5.062781      1.785090
  C       4.210343     -4.064640      2.636662
  C       5.098567     -4.379235      3.665897
  C       5.508325     -5.701156      3.864954
  C       5.012696     -6.704248      3.030404
  C       4.119740     -6.385308      2.002851
  C       1.227109     -2.740576      0.248159
  C       0.136784     -1.940902      0.604507
  C      -7.764255     -4.912348      5.341683
  C      -6.955041     -4.051484      4.367736
  C      -7.834293     -3.492870      3.216705
  C      -8.908715     -2.561892      3.707022
  C     -10.254819     -2.952267      3.763611
  C     -11.232990     -2.099470      4.272314
  C     -10.898588     -0.821430      4.741527
  C     -11.963006      0.097715      5.302340
  C     -12.701822     -0.494132      6.484102
  C     -14.089354     -0.675879      6.454949
  C     -14.764438     -1.227535      7.548234
  C     -14.055875     -1.605717      8.689371
  C     -12.668654     -1.429840      8.729391
  C     -11.999679     -0.881943      7.635659
  C      -9.555975     -0.428210      4.684600
  C      -8.576367     -1.282732      4.175746
  C      -3.224449     -5.844630      7.378050
  C      -2.670642     -4.695855      6.527603
  C      -1.298588     -4.158265      7.034110
  C      -0.116775     -5.074814      6.865910
  C       0.107839     -6.162523      7.726219
  C       1.172556     -7.037979      7.517286
  C       2.056100     -6.858314      6.442989
  C       3.220446     -7.795310      6.233019
  C       4.405333     -7.530983      7.143611
  C       5.133776     -8.595741      7.688909
  C       6.256211     -8.364777      8.488741
  C       6.667068     -7.057907      8.757335
  C       5.944072     -5.986946      8.223559
  C       4.822815     -6.222106      7.427285
  C       1.853849     -5.758061      5.600804
  C       0.791563     -4.878932      5.816908
  H      -4.419817     -2.119298     -0.098666
  H      -2.674932     -2.114533     -0.459651
  H      -3.482324     -0.615406      0.043924
  H      -3.937589     -1.450899      2.258621
  H      -1.723063     -0.364271      1.765600
  H      -1.852667     -1.326993      3.252430
  H      -0.757484     -3.502804      3.479029
  H       1.158015     -4.930834      2.840882
  H       3.347206     -4.211776     -0.152558
  H       2.403026     -5.653494      0.201940
  H       3.887894     -3.030603      2.495142
  H       5.471250     -3.588346      4.319747
  H       6.194530     -5.948021      4.676270
  H       5.318177     -7.741586      3.181747
  H       3.731171     -7.176532      1.356760
  H       1.797553     -2.505089     -0.654202
  H      -0.135923     -1.090447     -0.025566
  H      -7.116561     -5.292683      6.145213
  H      -8.567774     -4.316797      5.796936
  H      -8.233102     -5.771706      4.838408
  H      -6.583339     -3.180275      4.925979
  H      -7.157412     -2.960812      2.529064
  H      -8.286578     -4.327150      2.656437
  H     -10.536358     -3.945850      3.405193
  H     -12.273032     -2.432439      4.316586
  H     -11.488574      1.045987      5.602391
  H     -12.693399      0.348477      4.516110
  H     -14.647550     -0.380489      5.562913
  H     -15.846956     -1.363016      7.505612
  H     -14.579690     -2.037117      9.544193
  H     -12.106428     -1.723375      9.618086
  H     -10.914288     -0.758996      7.665967
  H      -9.273860      0.563866      5.046399
  H      -7.534025     -0.953812      4.147334
  H      -4.233256     -6.109770      7.029476
  H      -2.597687     -6.746008      7.335135
  H      -3.291983     -5.539647      8.432596
  H      -3.359378     -3.846809      6.662742
  H      -1.102745     -3.218511      6.496119
  H      -1.426436     -3.903358      8.099442
  H      -0.561497     -6.322853      8.574223
  H       1.327550     -7.875483      8.202434
  H       3.557122     -7.707437      5.186348
  H       2.895947     -8.838040      6.373957
  H       4.814492     -9.620955      7.483974
  H       6.807320     -9.209509      8.906772
  H       7.541250     -6.873390      9.384188
  H       6.253888     -4.961044      8.432803
  H       4.257802     -5.380468      7.022271
  H       2.543087     -5.585698      4.769671
  H       0.661837     -4.020666      5.154806
  N      -4.208611     -2.358391      4.699780
  N      -4.409591     -1.339799      5.199746
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631363721581
  N      -3.258924     -3.391236      2.033637
  C      -2.920215     -4.368092      1.000242
  C      -2.637954     -5.713118      1.647017
  N      -3.598718     -5.971862      2.748947
  C      -4.942456     -6.369687      2.256714
  C      -6.000551     -6.036665      3.300478
  N      -5.758005     -4.694754      3.841756
  Mo     -3.895108     -4.033825      3.798458
  N      -2.677032     -4.937757      5.081756
  C      -2.055140     -6.188381      4.636126
  C      -3.041927     -6.928953      3.740475
  H      -1.775393     -6.838123      5.478730
  H      -1.116031     -5.992269      4.089285
  H      -3.878131     -7.294391      4.352243
  H      -2.579833     -7.791282      3.225103
  H      -6.988525     -6.109661      2.811267
  H      -6.000892     -6.800543      4.103326
  H      -5.138699     -5.783644      1.347820
  H      -4.957690     -7.441952      1.988063
  H      -2.014817     -4.071364      0.443150
  H      -3.732474     -4.455234      0.251096
  H      -1.636988     -5.681576      2.096725
  H      -2.662171     -6.534192      0.907481
  C      -3.414911     -1.699238      0.169661
  C      -3.144298     -1.974705      1.651738
  C      -1.780045     -1.381329      2.126624
  C      -0.577823     -2.197770      1.745345
  C      -0.188067     -3.283951      2.546594
  C       0.884430     -4.097125      2.189831
  C       1.628658     -3.842524      1.029407
  C       2.794997     -4.730160      0.648058
  C       3.709791     -5.100728      1.797279
  C       4.237285     -4.111484      2.641829
  C       5.102804     -4.446698      3.683652
  C       5.460322     -5.780828      3.902418
  C       4.936616     -6.774224      3.073615
  C       4.065669     -6.434485      2.033509
  C       1.259046     -2.746444      0.240422
  C       0.169429     -1.941997      0.588165
  C      -7.743046     -4.874087      5.354137
  C      -6.942862     -4.014082      4.371897
  C      -7.831049     -3.460412      3.225280
  C      -8.913961     -2.542485      3.721126
  C     -10.254644     -2.950123      3.783844
  C     -11.240919     -2.111257      4.299850
  C     -10.920376     -0.830342      4.770710
  C     -11.994573      0.074906      5.336536
  C     -12.745128     -0.541963      6.497554
  C     -14.125533     -0.764304      6.433016
  C     -14.810717     -1.342557      7.506167
  C     -14.119640     -1.706499      8.662513
  C     -12.739621     -1.489583      8.738123
  C     -12.060501     -0.915421      7.664343
  C      -9.583194     -0.419692      4.707695
  C      -8.595413     -1.260189      4.191088
  C      -3.212105     -5.751646      7.386385
  C      -2.650126     -4.622238      6.515794
  C      -1.271004     -4.089684      7.008084
  C      -0.103238     -5.028042      6.863633
  C       0.104213     -6.095031      7.753317
  C       1.151587     -6.995786      7.564959
  C       2.033215     -6.863534      6.482105
  C       3.172794     -7.832826      6.289405
  C       4.390123     -7.562928      7.155151
  C       5.168561     -8.627414      7.628143
  C       6.325800     -8.395970      8.375908
  C       6.722377     -7.088763      8.665259
  C       5.949788     -6.019026      8.204441
  C       4.793633     -6.254711      7.458995
  C       1.850238     -5.781770      5.611933
  C       0.806058     -4.876837      5.808168
  H      -4.388212     -2.111532     -0.133275
  H      -2.641948     -2.123246     -0.486988
  H      -3.440071     -0.613429      0.000084
  H      -3.911691     -1.426843      2.219790
  H      -1.691344     -0.355874      1.733534
  H      -1.830615     -1.311846      3.223575
  H      -0.749718     -3.494346      3.459390
  H       1.162586     -4.933489      2.835152
  H       3.381770     -4.222371     -0.135653
  H       2.417881     -5.659078      0.187440
  H       3.954572     -3.067970      2.485590
  H       5.498223     -3.662843      4.332574
  H       6.128164     -6.043652      4.724020
  H       5.202439     -7.820101      3.239397
  H       3.654914     -7.218083      1.391734
  H       1.836667     -2.514539     -0.658334
  H      -0.095269     -1.091281     -0.044959
  H      -7.087536     -5.254540      6.151297
  H      -8.541496     -4.277668      5.816972
  H      -8.217587     -5.733295      4.856000
  H      -6.569291     -3.140529      4.925345
  H      -7.161259     -2.920267      2.537065
  H      -8.276328     -4.298178      2.664553
  H     -10.525256     -3.946515      3.424780
  H     -12.276395     -2.457518      4.348735
  H     -11.527083      1.018893      5.659578
  H     -12.716372      0.337042      4.546004
  H     -14.670069     -0.479815      5.529090
  H     -15.887393     -1.509523      7.436052
  H     -14.651362     -2.158365      9.501742
  H     -12.191213     -1.771230      9.639218
  H     -10.980476     -0.759407      7.722832
  H      -9.311867      0.574913      5.070807
  H      -7.557459     -0.918152      4.157916
  H      -4.225432     -6.010743      7.046525
  H      -2.595523     -6.660544      7.354314
  H      -3.271152     -5.429909      8.436508
  H      -3.329927     -3.764355      6.639530
  H      -1.062527     -3.166719      6.446385
  H      -1.394980     -3.806610      8.066692
  H      -0.565626     -6.219524      8.606979
  H       1.292901     -7.817882      8.271437
  H       3.486974     -7.798935      5.232263
  H       2.828910     -8.861153      6.481496
  H       4.860498     -9.652913      7.407853
  H       6.915665     -9.240558      8.737595
  H       7.623945     -6.903986      9.251972
  H       6.247771     -4.993167      8.430512
  H       4.192046     -5.413889      7.109364
  H       2.539159     -5.643506      4.774323
  H       0.690810     -4.033105      5.124837
  N      -4.196372     -2.311135      4.667656
  N      -4.394431     -1.284963      5.153435
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631425423579
  N      -3.235499     -3.373367      2.039539
  C      -2.898929     -4.359945      1.014176
  C      -2.626845     -5.702582      1.670755
  N      -3.592614     -5.948448      2.771451
  C      -4.936456     -6.344187      2.278157
  C      -5.996115     -6.002643      3.317503
  N      -5.749783     -4.659006      3.852818
  Mo     -3.885116     -4.001619      3.804729
  N      -2.671515     -4.897611      5.096666
  C      -2.055899     -6.156090      4.665458
  C      -3.043545     -6.899331      3.773235
  H      -1.783403     -6.799545      5.515339
  H      -1.113695     -5.970969      4.120172
  H      -3.883548     -7.255838      4.385116
  H      -2.583570     -7.768337      3.267204
  H      -6.982781     -6.073894      2.825204
  H      -6.002576     -6.762688      4.123947
  H      -5.127765     -5.761591      1.365985
  H      -4.955063     -7.417689      2.014556
  H      -1.989953     -4.072846      0.457906
  H      -3.709243     -4.447445      0.262983
  H      -1.626922     -5.673692      2.123162
  H      -2.653288     -6.528502      0.936715
  C      -3.368031     -1.691990      0.164487
  C      -3.105692     -1.960511      1.649309
  C      -1.738950     -1.376991      2.126720
  C      -0.541274     -2.199463      1.744896
  C      -0.158078     -3.288625      2.544930
  C       0.911460     -4.106411      2.189169
  C       1.657745     -3.854219      1.029446
  C       2.816679     -4.750453      0.643362
  C       3.711369     -5.160408      1.794589
  C       4.264454     -4.194249      2.650233
  C       5.111496     -4.564346      3.695026
  C       5.424239     -5.911204      3.906408
  C       4.876482     -6.881037      3.065593
  C       4.024074     -6.506027      2.021769
  C       1.294214     -2.755330      0.241410
  C       0.208398     -1.945885      0.588894
  C      -7.729601     -4.836805      5.373121
  C      -6.932472     -3.977507      4.387566
  C      -7.822165     -3.423810      3.242061
  C      -8.916626     -2.520045      3.738349
  C     -10.252940     -2.943124      3.790817
  C     -11.251686     -2.118682      4.305991
  C     -10.948361     -0.837356      4.786817
  C     -12.037128      0.053812      5.347780
  C     -12.804506     -0.583217      6.486470
  C     -14.176803     -0.838759      6.381754
  C     -14.878201     -1.437567      7.432857
  C     -14.212018     -1.788586      8.607648
  C     -12.840488     -1.538134      8.723632
  C     -12.145003     -0.943637      7.671575
  C      -9.615401     -0.411501      4.734771
  C      -8.615201     -1.237239      4.218173
  C      -3.214996     -5.677399      7.410686
  C      -2.642565     -4.564022      6.526540
  C      -1.259645     -4.035461      7.012363
  C      -0.100859     -4.987081      6.882962
  C       0.093019     -6.044229      7.786894
  C       1.128807     -6.960855      7.609547
  C       2.010096     -6.855441      6.523552
  C       3.130753     -7.846295      6.336049
  C       4.387207     -7.563980      7.139985
  C       5.223716     -8.622366      7.520780
  C       6.418991     -8.384861      8.202626
  C       6.796939     -7.077744      8.519030
  C       5.967057     -6.015779      8.151242
  C       4.772693     -6.257456      7.469194
  C       1.843420     -5.780479      5.641899
  C       0.811866     -4.859514      5.827574
  H      -4.344716     -2.095917     -0.138866
  H      -2.597715     -2.129268     -0.486458
  H      -3.380788     -0.607175     -0.012734
  H      -3.869674     -1.401728      2.211317
  H      -1.643628     -0.351046      1.736151
  H      -1.791020     -1.309393      3.223740
  H      -0.723742     -3.496809      3.455700
  H       1.185874     -4.943939      2.834480
  H       3.419228     -4.232619     -0.121453
  H       2.431484     -5.663141      0.157625
  H       4.015966     -3.141216      2.499474
  H       5.527001     -3.798835      4.353225
  H       6.076365     -6.201646      4.731247
  H       5.108589     -7.935925      3.224752
  H       3.595220     -7.270885      1.369105
  H       1.873823     -2.525649     -0.656674
  H      -0.050869     -1.092948     -0.043460
  H      -7.069565     -5.223143      6.163754
  H      -8.521097     -4.237724      5.844091
  H      -8.212711     -5.691885      4.876141
  H      -6.557040     -3.104012      4.940005
  H      -7.154427     -2.874253      2.559469
  H      -8.257266     -4.262767      2.675087
  H     -10.510213     -3.940022      3.423451
  H     -12.283701     -2.476224      4.345405
  H     -11.581147      0.995899      5.691706
  H     -12.746726      0.321657      4.548127
  H     -14.701939     -0.564159      5.463440
  H     -15.948066     -1.630159      7.331325
  H     -14.756446     -2.256151      9.429956
  H     -12.311586     -1.809073      9.639548
  H     -11.071586     -0.760018      7.762736
  H      -9.357532      0.583898      5.105436
  H      -7.581088     -0.883282      4.192309
  H      -4.230504     -5.930985      7.073194
  H      -2.607075     -6.592501      7.390737
  H      -3.271808     -5.342199      8.456758
  H      -3.315483     -3.699226      6.638902
  H      -1.043212     -3.122964      6.436834
  H      -1.382229     -3.735380      8.066451
  H      -0.578249     -6.149416      8.642100
  H       1.259187     -7.776353      8.325846
  H       3.408826     -7.862878      5.268107
  H       2.779650     -8.860637      6.582499
  H       4.930959     -9.647690      7.279685
  H       7.054327     -9.224378      8.491890
  H       7.729010     -6.888514      9.054406
  H       6.249861     -4.990518      8.398564
  H       4.129343     -5.421981      7.187941
  H       2.534310     -5.657835      4.803930
  H       0.708375     -4.021296      5.135464
  N      -4.185244     -2.270973      4.659171
  N      -4.382085     -1.239401      5.133371
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631500254932
  N      -3.228497     -3.379162      2.059585
  C      -2.892842     -4.363516      1.031361
  C      -2.629881     -5.710881      1.682182
  N      -3.600313     -5.957016      2.778774
  C      -4.943601     -6.347502      2.279962
  C      -6.006184     -6.008118      3.317277
  N      -5.756939     -4.668581      3.861274
  Mo     -3.890290     -4.014687      3.818263
  N      -2.682140     -4.917262      5.110095
  C      -2.069799     -6.176453      4.676899
  C      -3.056936     -6.913067      3.778998
  H      -1.803578     -6.823884      5.525741
  H      -1.124538     -5.992902      4.136398
  H      -3.899940     -7.269725      4.386692
  H      -2.597696     -7.781424      3.271191
  H      -6.991047     -6.072277      2.820348
  H      -6.019670     -6.772636      4.119464
  H      -5.129966     -5.759691      1.370047
  H      -4.963277     -7.419557      2.010819
  H      -1.981478     -4.078313      0.478230
  H      -3.701903     -4.444544      0.278043
  H      -1.631189     -5.690238      2.137743
  H      -2.658967     -6.533144      0.944223
  C      -3.350639     -1.690947      0.189535
  C      -3.094438     -1.965218      1.674418
  C      -1.729112     -1.386479      2.158147
  C      -0.531584     -2.205618      1.770055
  C      -0.147423     -3.299775      2.562485
  C       0.924018     -4.113168      2.202050
  C       1.668503     -3.853046      1.042874
  C       2.827754     -4.745326      0.647905
  C       3.715432     -5.174838      1.796252
  C       4.267933     -4.222520      2.667889
  C       5.105265     -4.610437      3.713581
  C       5.408318     -5.961840      3.910162
  C       4.861848     -6.917734      3.052975
  C       4.019446     -6.524689      2.007594
  C       1.302506     -2.750231      0.261483
  C       0.216882     -1.943826      0.615134
  C      -7.742075     -4.847187      5.375874
  C      -6.938953     -3.986385      4.396555
  C      -7.821515     -3.423275      3.249944
  C      -8.915172     -2.516984      3.743427
  C     -10.253489     -2.935127      3.784996
  C     -11.253276     -2.107386      4.292828
  C     -10.948955     -0.827617      4.777182
  C     -12.038811      0.068617      5.327565
  C     -12.815282     -0.560311      6.464557
  C     -14.186435     -0.817929      6.348525
  C     -14.897669     -1.409030      7.397143
  C     -14.242831     -1.750357      8.581159
  C     -12.872850     -1.497850      8.708501
  C     -12.167412     -0.910852      7.658781
  C      -9.613889     -0.407392      4.737176
  C      -8.612791     -1.236266      4.227727
  C      -3.232372     -5.700770      7.421744
  C      -2.653927     -4.587869      6.540799
  C      -1.270589     -4.064001      7.030446
  C      -0.110385     -5.013236      6.895645
  C       0.081575     -6.080775      7.787564
  C       1.123645     -6.989966      7.606511
  C       2.013109     -6.866333      6.529620
  C       3.143822     -7.844525      6.339248
  C       4.412494     -7.530957      7.111856
  C       5.300443     -8.567241      7.435281
  C       6.505158     -8.303474      8.088893
  C       6.841911     -6.992151      8.435529
  C       5.961164     -5.953689      8.125948
  C       4.757064     -6.221570      7.470189
  C       1.847272     -5.781566      5.659974
  C       0.809156     -4.868935      5.848420
  H      -4.326715     -2.092430     -0.118841
  H      -2.578605     -2.127482     -0.459632
  H      -3.360851     -0.605647      0.015276
  H      -3.858795     -1.406688      2.236185
  H      -1.633469     -0.356943      1.777042
  H      -1.782933     -1.328886      3.255696
  H      -0.714473     -3.514075      3.470900
  H       1.202356     -4.952580      2.843025
  H       3.433928     -4.216146     -0.106123
  H       2.441935     -5.649384      0.146997
  H       4.027164     -3.166224      2.527509
  H       5.520901     -3.856210      4.384543
  H       6.052279     -6.266653      4.736046
  H       5.088009     -7.975760      3.199759
  H       3.592454     -7.278186      1.340518
  H       1.880329     -2.515203     -0.636338
  H      -0.043597     -1.087200     -0.011623
  H      -7.084292     -5.244282      6.163020
  H      -8.528560     -4.245716      5.851938
  H      -8.232127     -5.694787      4.872945
  H      -6.561708     -3.117226      4.954619
  H      -7.147590     -2.874311      2.573176
  H      -8.257573     -4.257782      2.677226
  H     -10.511756     -3.930161      3.413409
  H     -12.287138     -2.460379      4.322323
  H     -11.583101      1.011479      5.669583
  H     -12.742824      0.333245      4.521985
  H     -14.702759     -0.550935      5.423059
  H     -15.966359     -1.602974      7.286602
  H     -14.794938     -2.211722      9.401786
  H     -12.352689     -1.761173      9.631567
  H     -11.095308     -0.725122      7.759874
  H      -9.355287      0.586872      5.110313
  H      -7.577282     -0.886091      4.209864
  H      -4.247556     -5.950227      7.080255
  H      -2.627793     -6.618050      7.403691
  H      -3.292023     -5.366626      8.467948
  H      -3.324365     -3.721303      6.654164
  H      -1.054669     -3.147832      6.460573
  H      -1.393932     -3.769738      8.086149
  H      -0.593944     -6.199668      8.637525
  H       1.253214     -7.812794      8.314548
  H       3.403493     -7.876588      5.267120
  H       2.811140     -8.859110      6.609439
  H       5.040832     -9.595547      7.170183
  H       7.181249     -9.125408      8.332494
  H       7.782011     -6.782798      8.948816
  H       6.211115     -4.925918      8.396810
  H       4.075093     -5.403524      7.231255
  H       2.545117     -5.641450      4.830620
  H       0.706467     -4.023031      5.165806
  N      -4.189780     -2.287569      4.679481
  N      -4.386885     -1.258210      5.157470
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631586250902
  N      -3.224397     -3.387335      2.067202
  C      -2.885867     -4.371408      1.039660
  C      -2.630884     -5.720855      1.689268
  N      -3.607153     -5.965309      2.780970
  C      -4.948633     -6.353334      2.275582
  C      -6.015656     -6.015306      3.308935
  N      -5.765231     -4.679264      3.860424
  Mo     -3.897784     -4.025936      3.821268
  N      -2.693686     -4.930190      5.115545
  C      -2.084589     -6.191923      4.684813
  C      -3.070132     -6.924261      3.782217
  H      -1.826050     -6.840776      5.534939
  H      -1.135556     -6.012369      4.149576
  H      -3.916537     -7.280138      4.385636
  H      -2.610961     -7.792889      3.274841
  H      -6.998325     -6.073559      2.806955
  H      -6.036049     -6.783357      4.107724
  H      -5.130148     -5.762605      1.366463
  H      -4.967176     -7.424491      2.003123
  H      -1.971579     -4.087612      0.490807
  H      -3.691801     -4.450073      0.282636
  H      -1.634245     -5.706198      2.149520
  H      -2.660786     -6.541581      0.949733
  C      -3.336367     -1.698574      0.196225
  C      -3.090562     -1.972913      1.682901
  C      -1.729586     -1.392796      2.175107
  C      -0.527949     -2.206658      1.788743
  C      -0.140494     -3.300306      2.580174
  C       0.936513     -4.107417      2.221350
  C       1.681452     -3.842348      1.063763
  C       2.845847     -4.727181      0.666102
  C       3.718778     -5.180981      1.815049
  C       4.268104     -4.247274      2.708300
  C       5.091049     -4.658351      3.756382
  C       5.381963     -6.015001      3.934011
  C       4.836664     -6.952869      3.056464
  C       4.009388     -6.536468      2.008288
  C       1.310934     -2.740658      0.282711
  C       0.221718     -1.939517      0.635699
  C      -7.755720     -4.860349      5.367739
  C      -6.946853     -3.996857      4.395803
  C      -7.823803     -3.424071      3.249757
  C      -8.913204     -2.512964      3.744037
  C     -10.254147     -2.923314      3.781981
  C     -11.250259     -2.090521      4.288771
  C     -10.939532     -0.813118      4.775520
  C     -12.024800      0.089976      5.323976
  C     -12.810724     -0.537594      6.455010
  C     -14.179321     -0.802635      6.325278
  C     -14.898476     -1.394736      7.367798
  C     -14.254293     -1.730049      8.559397
  C     -12.887195     -1.470127      8.700466
  C     -12.173781     -0.881915      7.656788
  C      -9.601936     -0.401100      4.739607
  C      -8.604576     -1.235110      4.231425
  C      -3.249892     -5.706808      7.428280
  C      -2.663153     -4.599503      6.545658
  C      -1.276686     -4.084189      7.035659
  C      -0.120929     -5.039294      6.905840
  C       0.063646     -6.106968      7.799045
  C       1.105728     -7.018017      7.624905
  C       2.002801     -6.895988      6.554806
  C       3.139438     -7.868265      6.375244
  C       4.425351     -7.510430      7.100079
  C       5.387027     -8.506834      7.326867
  C       6.608183     -8.202803      7.928918
  C       6.888855     -6.890835      8.322256
  C       5.935592     -5.893633      8.110284
  C       4.714452     -6.201707      7.504430
  C       1.841368     -5.813406      5.681230
  C       0.803804     -4.898887      5.862296
  H      -4.309220     -2.102034     -0.119598
  H      -2.558447     -2.133454     -0.446822
  H      -3.347366     -0.613416      0.021344
  H      -3.859403     -1.415647      2.239759
  H      -1.635399     -0.361242      1.799126
  H      -1.788623     -1.340507      3.272712
  H      -0.709424     -3.518298      3.486580
  H       1.219167     -4.945671      2.861812
  H       3.461533     -4.183678     -0.069805
  H       2.464649     -5.619817      0.141899
  H       4.038047     -3.186879      2.580797
  H       5.505343     -3.918678      4.444090
  H       6.014489     -6.337838      4.761712
  H       5.053650     -8.014980      3.188004
  H       3.584201     -7.275563      1.324267
  H       1.888839     -2.501957     -0.614064
  H      -0.041514     -1.083146      0.009783
  H      -7.100782     -5.266621      6.152544
  H      -8.539188     -4.257941      5.847577
  H      -8.250270     -5.701543      4.858464
  H      -6.568067     -3.132397      4.960014
  H      -7.144761     -2.876300      2.577234
  H      -8.263612     -4.253241      2.672281
  H     -10.517416     -3.916255      3.408365
  H     -12.286137     -2.437688      4.315725
  H     -11.562924      1.027761      5.671424
  H     -12.722897      0.362907      4.516051
  H     -14.687337     -0.540291      5.393944
  H     -15.965001     -1.594047      7.246609
  H     -14.812598     -2.192042      9.375430
  H     -12.375329     -1.728619      9.629484
  H     -11.103750     -0.690708      7.768864
  H      -9.338198      0.591022      5.114846
  H      -7.566955     -0.891072      4.217107
  H      -4.266181     -5.949779      7.085327
  H      -2.651782     -6.628343      7.414000
  H      -3.309309     -5.370081      8.473628
  H      -3.327663     -3.728207      6.657248
  H      -1.055101     -3.170822      6.463332
  H      -1.399806     -3.785534      8.090220
  H      -0.615946     -6.224340      8.645771
  H       1.229801     -7.839803      8.335052
  H       3.374044     -7.940501      5.299087
  H       2.825769     -8.875477      6.691879
  H       5.172532     -9.535349      7.024645
  H       7.341962     -8.993625      8.096577
  H       7.842073     -6.650632      8.796261
  H       6.140580     -4.866571      8.418708
  H       3.976132     -5.414695      7.340028
  H       2.544430     -5.674495      4.855867
  H       0.705388     -4.054734      5.177221
  N      -4.198251     -2.299661      4.683064
  N      -4.395581     -1.270150      5.160602
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631695826972
  N      -3.222410     -3.408302      2.098272
  C      -2.877404     -4.387220      1.068253
  C      -2.628781     -5.740071      1.712682
  N      -3.613913     -5.988762      2.795362
  C      -4.951085     -6.375130      2.277278
  C      -6.026295     -6.043329      3.304235
  N      -5.779082     -4.711965      3.867768
  Mo     -3.911501     -4.057351      3.843636
  N      -2.716936     -4.968726      5.142009
  C      -2.105821     -6.229133      4.709008
  C      -3.084699     -6.954684      3.794330
  H      -1.857444     -6.883382      5.557951
  H      -1.151237     -6.048358      4.184170
  H      -3.935559     -7.314686      4.388899
  H      -2.622035     -7.819824      3.284254
  H      -7.005264     -6.096453      2.794630
  H      -6.053735     -6.817111      4.097378
  H      -5.126178     -5.779086      1.370280
  H      -4.965318     -7.444558      1.998135
  H      -1.960009     -4.100625      0.526230
  H      -3.678863     -4.463024      0.306066
  H      -1.635728     -5.731236      2.180821
  H      -2.655756     -6.556483      0.968377
  C      -3.334568     -1.714674      0.230854
  C      -3.097337     -1.991542      1.718336
  C      -1.742746     -1.404124      2.219503
  C      -0.534172     -2.207811      1.832600
  C      -0.137580     -3.300390      2.620938
  C       0.945765     -4.097911      2.258810
  C       1.686399     -3.824764      1.100719
  C       2.857966     -4.697088      0.696171
  C       3.731017     -5.160217      1.840253
  C       4.281495     -4.235163      2.741149
  C       5.107134     -4.655854      3.783340
  C       5.399841     -6.013660      3.946624
  C       4.849534     -6.943965      3.064019
  C       4.019710     -6.518009      2.022140
  C       1.306068     -2.724359      0.322339
  C       0.212329     -1.931844      0.679265
  C      -7.787636     -4.893582      5.350269
  C      -6.964190     -4.028132      4.392697
  C      -7.826819     -3.445931      3.240913
  C      -8.908068     -2.521291      3.728122
  C     -10.254941     -2.912851      3.756129
  C     -11.243179     -2.065756      4.254650
  C     -10.918363     -0.792165      4.742464
  C     -11.993690      0.126769      5.283990
  C     -12.783409     -0.484822      6.421152
  C     -14.153911     -0.742170      6.295229
  C     -14.875431     -1.321091      7.343383
  C     -14.231692     -1.651339      8.536772
  C     -12.862948     -1.399183      8.673968
  C     -12.147133     -0.823790      7.624683
  C      -9.574922     -0.399206      4.716651
  C      -8.585440     -1.247802      4.217473
  C      -3.283902     -5.757303      7.448219
  C      -2.690343     -4.646732      6.573895
  C      -1.303361     -4.141022      7.072544
  C      -0.147948     -5.095190      6.935309
  C       0.034212     -6.174900      7.814145
  C       1.080095     -7.081114      7.633669
  C       1.984297     -6.941202      6.572764
  C       3.133103     -7.897816      6.390931
  C       4.434782     -7.481607      7.056123
  C       5.468350     -8.422923      7.184420
  C       6.701810     -8.065532      7.727672
  C       6.924486     -6.754501      8.161097
  C       5.900673     -5.813439      8.048563
  C       4.666244     -6.175150      7.501029
  C       1.821649     -5.849580      5.710020
  C       0.780517     -4.940481      5.896259
  H      -4.302318     -2.123457     -0.093699
  H      -2.548618     -2.142520     -0.407082
  H      -3.351245     -0.629271      0.058225
  H      -3.873887     -1.441591      2.271761
  H      -1.654413     -0.369884      1.849782
  H      -1.806358     -1.359077      3.317198
  H      -0.704540     -3.525330      3.526827
  H       1.237077     -4.936246      2.895246
  H       3.472744     -4.142011     -0.031884
  H       2.481991     -5.584360      0.159336
  H       4.052442     -3.173512      2.621978
  H       5.523360     -3.923025      4.477089
  H       6.036658     -6.343418      4.768309
  H       5.066668     -8.007373      3.185104
  H       3.591962     -7.250841      1.333169
  H       1.880308     -2.479426     -0.575079
  H      -0.058390     -1.075792      0.056102
  H      -7.143285     -5.306623      6.140234
  H      -8.574076     -4.290552      5.824716
  H      -8.279900     -5.729981      4.830964
  H      -6.587961     -3.168377      4.965584
  H      -7.137048     -2.905082      2.573616
  H      -8.272584     -4.269136      2.659603
  H     -10.529223     -3.902553      3.381855
  H     -12.283769     -2.399005      4.274880
  H     -11.521075      1.061992      5.623725
  H     -12.689917      0.401036      4.474974
  H     -14.661584     -0.483765      5.362599
  H     -15.943426     -1.514214      7.225184
  H     -14.791865     -2.103013      9.357278
  H     -12.351265     -1.653837      9.604137
  H     -11.075524     -0.639769      7.733610
  H      -9.299966      0.589273      5.093443
  H      -7.542974     -0.918267      4.212013
  H      -4.298965     -5.996197      7.098727
  H      -2.688044     -6.680276      7.433243
  H      -3.348102     -5.425325      8.494769
  H      -3.351982     -3.773663      6.688175
  H      -1.079102     -3.222316      6.509650
  H      -1.427823     -3.851972      8.129636
  H      -0.649131     -6.306900      8.655517
  H       1.201251     -7.912006      8.333522
  H       3.334132     -8.008130      5.311155
  H       2.851644     -8.898212      6.756149
  H       5.301409     -9.449313      6.846842
  H       7.492543     -8.813016      7.816681
  H       7.888312     -6.472911      8.588517
  H       6.059459     -4.788446      8.389256
  H       3.873132     -5.430679      7.412337
  H       2.529325     -5.699615      4.890068
  H       0.681448     -4.090186      5.219183
  N      -4.217556     -2.335808      4.712486
  N      -4.419063     -1.309129      5.195334
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631861139167
  N      -3.216984     -3.422300      2.121504
  C      -2.866595     -4.400199      1.092686
  C      -2.622742     -5.753391      1.737852
  N      -3.615692     -6.002094      2.813360
  C      -4.949484     -6.387399      2.285572
  C      -6.030944     -6.056555      3.306231
  N      -5.786413     -4.726532      3.873760
  Mo     -3.918246     -4.072625      3.862148
  N      -2.731600     -4.986556      5.166119
  C      -2.119654     -6.247725      4.735434
  C      -3.094025     -6.970372      3.813910
  H      -1.879396     -6.903444      5.585507
  H      -1.160936     -6.068419      4.217818
  H      -3.948758     -7.329994      4.403030
  H      -2.629730     -7.835343      3.305065
  H      -7.006887     -6.108276      2.790776
  H      -6.063523     -6.831755      4.097782
  H      -5.118726     -5.790062      1.378335
  H      -4.961679     -7.456421      2.004782
  H      -1.946034     -4.113387      0.556125
  H      -3.663700     -4.475837      0.325912
  H      -1.632982     -5.746708      2.212977
  H      -2.646027     -6.568887      0.992447
  C      -3.329157     -1.730735      0.251786
  C      -3.098878     -2.004829      1.740675
  C      -1.749419     -1.409362      2.247785
  C      -0.535225     -2.206705      1.864498
  C      -0.134717     -3.297432      2.653160
  C       0.952693     -4.089924      2.291946
  C       1.693817     -3.813067      1.135485
  C       2.869400     -4.679905      0.730727
  C       3.737199     -5.151835      1.875097
  C       4.295442     -4.233391      2.777666
  C       5.119310     -4.662831      3.817903
  C       5.402867     -6.022820      3.977075
  C       4.842908     -6.947094      3.094112
  C       4.014428     -6.512657      2.054826
  C       1.310126     -2.713721      0.356907
  C       0.212270     -1.926484      0.712471
  C      -7.806299     -4.905299      5.340202
  C      -6.974292     -4.040611      4.389486
  C      -7.828758     -3.456892      3.232718
  C      -8.905908     -2.524553      3.714117
  C     -10.255543     -2.906658      3.738875
  C     -11.239356     -2.051593      4.232546
  C     -10.907184     -0.779146      4.718405
  C     -11.977155      0.148722      5.255558
  C     -12.773058     -0.456797      6.391477
  C     -14.141837     -0.719758      6.258897
  C     -14.867395     -1.295396      7.306094
  C     -14.229420     -1.616718      8.505058
  C     -12.862471     -1.358791      8.648913
  C     -12.142619     -0.786672      7.600584
  C      -9.560962     -0.395629      4.695925
  C      -8.575875     -1.252397      4.202032
  C      -3.302856     -5.774849      7.471589
  C      -2.705972     -4.665064      6.598181
  C      -1.317935     -4.164122      7.098706
  C      -0.164344     -5.120339      6.960784
  C       0.016631     -6.201561      7.837480
  C       1.061819     -7.108884      7.655614
  C       1.966587     -6.968021      6.595926
  C       3.116402     -7.922105      6.412389
  C       4.438312     -7.469946      7.013464
  C       5.521320     -8.363629      7.022599
  C       6.771746     -7.972237      7.498624
  C       6.963347     -6.674247      7.983862
  C       5.891234     -5.781983      7.991587
  C       4.639196     -6.177855      7.511087
  C       1.803796     -5.875620      5.733424
  C       0.763870     -4.965752      5.920732
  H      -4.293214     -2.143458     -0.078638
  H      -2.537302     -2.155738     -0.380766
  H      -3.349196     -0.645575      0.078062
  H      -3.882011     -1.459121      2.289081
  H      -1.665366     -0.374679      1.878585
  H      -1.817323     -1.365196      3.345212
  H      -0.701928     -3.525572      3.558016
  H       1.247349     -4.928288      2.926772
  H       3.487635     -4.118738      0.010246
  H       2.496639     -5.562303      0.183398
  H       4.074615     -3.169763      2.660613
  H       5.541507     -3.935134      4.513389
  H       6.039326     -6.358753      4.796581
  H       5.051748     -8.012363      3.212876
  H       3.579049     -7.240747      1.365685
  H       1.884784     -2.465450     -0.539299
  H      -0.061473     -1.071112      0.089678
  H      -7.168986     -5.318386      6.135788
  H      -8.596599     -4.301829      5.807860
  H      -8.294420     -5.741632      4.816928
  H      -6.600731     -3.181538      4.965052
  H      -7.133680     -2.920557      2.567145
  H      -8.277071     -4.278471      2.651106
  H     -10.535584     -3.895543      3.366717
  H     -12.282095     -2.378128      4.251268
  H     -11.497797      1.080343      5.595514
  H     -12.669358      0.427635      4.444679
  H     -14.645019     -0.468127      5.321985
  H     -15.934003     -1.492915      7.182800
  H     -14.792810     -2.065674      9.324845
  H     -12.355262     -1.606260      9.583457
  H     -11.072196     -0.598659      7.714516
  H      -9.280098      0.591460      5.071956
  H      -7.531046     -0.930240      4.200096
  H      -4.317731     -6.012467      7.120743
  H      -2.708479     -6.698790      7.457848
  H      -3.368025     -5.442438      8.517955
  H      -3.365597     -3.790504      6.712098
  H      -1.090731     -3.245357      6.537003
  H      -1.441960     -3.875728      8.155979
  H      -0.666956     -6.335401      8.678324
  H       1.180717     -7.941696      8.353496
  H       3.281934     -8.074929      5.331675
  H       2.856747     -8.909592      6.825823
  H       5.379655     -9.378559      6.641451
  H       7.601196     -8.682118      7.493287
  H       7.941122     -6.365961      8.357811
  H       6.025315     -4.768276      8.374065
  H       3.808960     -5.470107      7.515516
  H       2.511785     -5.727346      4.913086
  H       0.664536     -4.115758      5.243372
  N      -4.227409     -2.351985      4.731145
  N      -4.430905     -1.325813      5.214260
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631834896394
  N      -3.215192     -3.437094      2.152977
  C      -2.858690     -4.410937      1.122928
  C      -2.615293     -5.764807      1.766404
  N      -3.614816     -6.017768      2.834913
  C      -4.944716     -6.403764      2.297287
  C      -6.032160     -6.076816      3.312663
  N      -5.793039     -4.747640      3.884257
  Mo     -3.925246     -4.092533      3.888616
  N      -2.744946     -5.010569      5.195939
  C      -2.129390     -6.270092      4.763938
  C      -3.098416     -6.989613      3.834538
  H      -1.895479     -6.928857      5.613331
  H      -1.167358     -6.089068      4.253378
  H      -3.955869     -7.351434      4.418160
  H      -2.631373     -7.852487      3.324696
  H      -7.005474     -6.129717      2.792532
  H      -6.066658     -6.853760      4.102335
  H      -5.109897     -5.804878      1.390399
  H      -4.953201     -7.472218      2.014100
  H      -1.936244     -4.120624      0.591383
  H      -3.652123     -4.486945      0.352416
  H      -1.628453     -5.758704      2.247687
  H      -2.633509     -6.578062      1.018426
  C      -3.333577     -1.744557      0.284079
  C      -3.109274     -2.017727      1.773735
  C      -1.766782     -1.409937      2.288015
  C      -0.544889     -2.197440      1.907572
  C      -0.140086     -3.288639      2.692952
  C       0.951018     -4.074943      2.329274
  C       1.693644     -3.789360      1.176520
  C       2.870692     -4.651536      0.767069
  C       3.731422     -5.145154      1.907871
  C       4.301282     -4.244679      2.820773
  C       5.123315     -4.696297      3.853659
  C       5.395042     -6.060412      3.993376
  C       4.822260     -6.967540      3.100583
  C       3.993933     -6.511583      2.070796
  C       1.308108     -2.686918      0.402790
  C       0.204917     -1.907470      0.758922
  C      -7.826694     -4.923106      5.330402
  C      -6.985471     -4.059725      4.386763
  C      -7.831218     -3.478300      3.223025
  C      -8.901852     -2.534367      3.695939
  C     -10.255112     -2.903280      3.719657
  C     -11.231639     -2.036246      4.206940
  C     -10.888288     -0.764542      4.686902
  C     -11.949843      0.176580      5.218109
  C     -12.756924     -0.420891      6.350119
  C     -14.123804     -0.687709      6.207069
  C     -14.857142     -1.258676      7.251531
  C     -14.228797     -1.571371      8.457908
  C     -12.863708     -1.309423      8.612181
  C     -12.136136     -0.742055      7.566615
  C      -9.538357     -0.394075      4.665562
  C      -8.560455     -1.263137      4.178731
  C      -3.311644     -5.805235      7.500683
  C      -2.718295     -4.691963      6.628859
  C      -1.329808     -4.191768      7.128765
  C      -0.175880     -5.147164      6.988395
  C       0.011616     -6.225693      7.866463
  C       1.058516     -7.131173      7.682479
  C       1.958504     -6.990645      6.619220
  C       3.111960     -7.938930      6.433522
  C       4.449956     -7.450153      6.970458
  C       5.570889     -8.288077      6.855789
  C       6.833441     -7.860096      7.263215
  C       7.000423     -6.580240      7.802716
  C       5.891785     -5.744114      7.934208
  C       4.627244     -6.177048      7.523187
  C       1.786767     -5.902590      5.752051
  C       0.746122     -4.994341      5.941704
  H      -4.292343     -2.163735     -0.053430
  H      -2.534105     -2.162481     -0.343751
  H      -3.360778     -0.659353      0.111677
  H      -3.901270     -1.480350      2.317742
  H      -1.689853     -0.374393      1.920165
  H      -1.839254     -1.367790      3.385142
  H      -0.707019     -3.523885      3.596018
  H       1.248348     -4.917044      2.957895
  H       3.495566     -4.082129      0.058681
  H       2.498342     -5.522785      0.201157
  H       4.090688     -3.177565      2.717985
  H       5.553030     -3.982412      4.558742
  H       6.031210     -6.412776      4.806370
  H       5.020182     -8.036181      3.205159
  H       3.547347     -7.226494      1.375140
  H       1.884470     -2.430664     -0.490035
  H      -0.071792     -1.050192      0.140029
  H      -7.198156     -5.332005      6.135016
  H      -8.624290     -4.320163      5.786632
  H      -8.306185     -5.762416      4.803988
  H      -6.616921     -3.199472      4.963686
  H      -7.130842     -2.949749      2.556495
  H      -8.283792     -4.299790      2.644605
  H     -10.543910     -3.891776      3.353196
  H     -12.277212     -2.353551      4.226531
  H     -11.459844      1.101571      5.560716
  H     -12.634714      0.464902      4.404270
  H     -14.619450     -0.442479      5.264443
  H     -15.922212     -1.459311      7.120285
  H     -14.798353     -2.016509      9.275512
  H     -12.364007     -1.549869      9.552586
  H     -11.066899     -0.551690      7.688112
  H      -9.248538      0.591643      5.038298
  H      -7.512458     -0.951206      4.179060
  H      -4.326253     -6.045687      7.151135
  H      -2.714588     -6.727418      7.484321
  H      -3.375988     -5.474699      8.547730
  H      -3.378903     -3.818610      6.745573
  H      -1.102790     -3.272693      6.567365
  H      -1.451932     -3.903845      8.186280
  H      -0.668062     -6.360402      8.710351
  H       1.181108     -7.962630      8.381239
  H       3.243312     -8.133727      5.354808
  H       2.878136     -8.912317      6.893124
  H       5.448627     -9.287479      6.429405
  H       7.692239     -8.526402      7.160612
  H       7.987919     -6.243157      8.122333
  H       6.006596     -4.745639      8.360526
  H       3.768998     -5.512401      7.625413
  H       2.490105     -5.759428      4.926333
  H       0.639984     -4.148328      5.260380
  N      -4.238827     -2.375014      4.761451
  N      -4.444725     -1.350708      5.247384
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.629039221648
  N      -3.183593     -3.448640      2.168369
  C      -2.827839     -4.467417      1.180239
  C      -2.561436     -5.788917      1.878561
  N      -3.548851     -6.000613      2.969592
  C      -4.881677     -6.410796      2.460967
  C      -5.961807     -6.042990      3.470817
  N      -5.721832     -4.688107      3.982764
  Mo     -3.857666     -4.026504      3.941787
  N      -2.671186     -4.883088      5.284598
  C      -2.057317     -6.158203      4.903122
  C      -3.023668     -6.923151      4.009053
  H      -1.813807     -6.778240      5.778986
  H      -1.099394     -5.993790      4.379933
  H      -3.878015     -7.261954      4.612369
  H      -2.554369     -7.806853      3.537871
  H      -6.938598     -6.121284      2.959600
  H      -5.989505     -6.784664      4.294507
  H      -5.052744     -5.850395      1.530953
  H      -4.894528     -7.490478      2.224531
  H      -1.912955     -4.196372      0.625159
  H      -3.628922     -4.581375      0.422905
  H      -1.564896     -5.745753      2.340995
  H      -2.577878     -6.636103      1.168431
  C      -3.360906     -1.888660      0.204910
  C      -3.091608     -2.059875      1.704081
  C      -1.748221     -1.414976      2.134524
  C      -0.527220     -2.211027      1.780554
  C      -0.077455     -3.218879      2.650245
  C       1.035817     -3.995929      2.343298
  C       1.746183     -3.798668      1.150066
  C       2.959522     -4.652685      0.838910
  C       3.854175     -4.889836      2.037696
  C       4.340706     -3.778391      2.747568
  C       5.196058     -3.939595      3.832498
  C       5.580948     -5.221632      4.243757
  C       5.091021     -6.333565      3.559468
  C       4.233974     -6.167257      2.460489
  C       1.298140     -2.799630      0.278110
  C       0.182109     -2.016235      0.590054
  C      -7.739191     -4.839667      5.458780
  C      -6.921001     -4.001396      4.468209
  C      -7.776735     -3.480618      3.277532
  C      -8.878828     -2.552180      3.711440
  C     -10.215739     -2.974560      3.736797
  C     -11.231389     -2.133112      4.187566
  C     -10.944362     -0.834865      4.629322
  C     -12.053244      0.073357      5.121243
  C     -12.852847     -0.514386      6.265849
  C     -14.205950     -0.835413      6.105464
  C     -14.941113     -1.395527      7.154373
  C     -14.329673     -1.641496      8.383659
  C     -12.978144     -1.324307      8.556639
  C     -12.248339     -0.768544      7.506720
  C      -9.609984     -0.409761      4.605016
  C      -8.593334     -1.252102      4.152446
  C      -3.263773     -5.577090      7.611555
  C      -2.648882     -4.505391      6.705773
  C      -1.254521     -4.013229      7.200115
  C      -0.157299     -5.034068      7.065338
  C      -0.034321     -6.117027      7.946564
  C       0.922563     -7.111089      7.726653
  C       1.781357     -7.055712      6.619056
  C       2.795017     -8.137094      6.345061
  C       4.217342     -7.853294      6.750396
  C       5.195013     -8.832613      6.515671
  C       6.535835     -8.583928      6.798352
  C       6.921426     -7.348814      7.333949
  C       5.949278     -6.383764      7.597110
  C       4.605469     -6.634342      7.303501
  C       1.699620     -5.940333      5.775651
  C       0.754417     -4.948812      6.007998
  H      -4.328421     -2.334666     -0.068184
  H      -2.582843     -2.346487     -0.421128
  H      -3.399781     -0.816873     -0.038806
  H      -3.867986     -1.488012      2.234530
  H      -1.696392     -0.408050      1.687406
  H      -1.788647     -1.290874      3.227387
  H      -0.620067     -3.386713      3.584787
  H       1.369822     -4.759606      3.047777
  H       3.539479     -4.149979      0.048821
  H       2.643032     -5.624496      0.428139
  H       4.041494     -2.772489      2.440260
  H       5.564070     -3.062399      4.368931
  H       6.239876     -5.352331      5.101352
  H       5.377964     -7.339346      3.882803
  H       3.857425     -7.043791      1.924799
  H       1.846704     -2.614512     -0.649651
  H      -0.131905     -1.230010     -0.101067
  H      -7.096660     -5.203144      6.274814
  H      -8.542761     -4.233202      5.895952
  H      -8.207088     -5.708829      4.971400
  H      -6.566100     -3.113167      5.011024
  H      -7.085747     -2.966684      2.591733
  H      -8.207027     -4.336647      2.732516
  H     -10.460075     -3.984719      3.397389
  H     -12.264255     -2.489729      4.206296
  H     -11.614269      1.033571      5.436439
  H     -12.740320      0.296960      4.289157
  H     -14.689460     -0.642676      5.144337
  H     -15.995347     -1.639791      7.008362
  H     -14.901285     -2.078148      9.204790
  H     -12.492198     -1.512712      9.516179
  H     -11.190684     -0.532408      7.644729
  H      -9.365351      0.599977      4.945646
  H      -7.558897     -0.899377      4.146243
  H      -4.279303     -5.813618      7.261828
  H      -2.678539     -6.506946      7.630517
  H      -3.331620     -5.209965      8.646224
  H      -3.298885     -3.620005      6.789582
  H      -0.994069     -3.115434      6.620783
  H      -1.371334     -3.700807      8.252054
  H      -0.705171     -6.189252      8.806087
  H       0.993788     -7.958026      8.415444
  H       2.812804     -8.327912      5.259917
  H       2.472429     -9.079886      6.821659
  H       4.904435     -9.793513      6.081959
  H       7.284636     -9.351901      6.594963
  H       7.971804     -7.145856      7.549447
  H       6.236688     -5.419288      8.020734
  H       3.853735     -5.858175      7.492146
  H       2.385141     -5.840585      4.933982
  H       0.703366     -4.083753      5.345758
  N      -4.185219     -2.273932      4.747401
  N      -4.400831     -1.230895      5.192547
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.630746080313
  N      -3.224436     -3.466103      2.145857
  C      -2.855966     -4.463146      1.142391
  C      -2.582760     -5.791619      1.824851
  N      -3.575971     -6.027614      2.904801
  C      -4.904784     -6.434946      2.380542
  C      -5.989310     -6.083775      3.390833
  N      -5.759205     -4.732940      3.916918
  Mo     -3.895675     -4.070417      3.911390
  N      -2.710437     -4.950172      5.242047
  C      -2.086917     -6.214640      4.836644
  C      -3.051661     -6.967184      3.928795
  H      -1.841671     -6.849838      5.700717
  H      -1.129733     -6.036214      4.317004
  H      -3.905444     -7.315492      4.526530
  H      -2.581323     -7.842010      3.442611
  H      -6.964611     -6.165145      2.877943
  H      -6.010911     -6.834452      4.205852
  H      -5.074816     -5.865166      1.456471
  H      -4.912593     -7.512009      2.131470
  H      -1.938251     -4.174732      0.600575
  H      -3.649254     -4.571895      0.376343
  H      -1.592275     -5.748765      2.298295
  H      -2.587114     -6.627860      1.101771
  C      -3.415073     -1.857994      0.217138
  C      -3.153404     -2.063268      1.712316
  C      -1.816910     -1.405758      2.170555
  C      -0.585809     -2.191709      1.821735
  C      -0.152615     -3.224460      2.669504
  C       0.953967     -4.005625      2.348768
  C       1.685719     -3.775990      1.175747
  C       2.892566     -4.632352      0.851053
  C       3.802575     -4.889696      2.036119
  C       4.309960     -3.805582      2.770748
  C       5.183511     -4.008661      3.837278
  C       5.568608     -5.303957      4.198307
  C       5.060658     -6.390746      3.485808
  C       4.181786     -6.183666      2.414133
  C       1.265821     -2.739635      0.332846
  C       0.146072     -1.963084      0.649190
  C      -7.786298     -4.886553      5.374126
  C      -6.962776     -4.045324      4.392174
  C      -7.821047     -3.526361      3.205146
  C      -8.901270     -2.578526      3.649043
  C     -10.245038     -2.974371      3.709944
  C     -11.231873     -2.110530      4.181965
  C     -10.908484     -0.815781      4.609085
  C     -11.984328      0.114522      5.131447
  C     -12.747394     -0.456885      6.307806
  C     -14.113924     -0.743675      6.214081
  C     -14.809256     -1.288675      7.298121
  C     -14.142897     -1.552998      8.494910
  C     -12.776664     -1.269953      8.600622
  C     -12.087176     -0.729702      7.516107
  C      -9.567428     -0.416030      4.547380
  C      -8.579190     -1.281540      4.075138
  C      -3.274908     -5.693767      7.562304
  C      -2.684285     -4.596515      6.669410
  C      -1.294832     -4.088058      7.161427
  C      -0.168213     -5.077084      7.024195
  C      -0.009009     -6.152453      7.908949
  C       0.980886     -7.114763      7.697377
  C       1.846062     -7.031993      6.597372
  C       2.896431     -8.081794      6.340490
  C       4.292651     -7.770837      6.834438
  C       5.308541     -8.719276      6.649174
  C       6.623392     -8.445399      7.025535
  C       6.942866     -7.213367      7.604833
  C       5.931936     -6.273761      7.816371
  C       4.617284     -6.550804      7.433654
  C       1.724765     -5.926285      5.743698
  C       0.741432     -4.967027      5.963877
  H      -4.373403     -2.308102     -0.079511
  H      -2.623200     -2.286488     -0.413117
  H      -3.467092     -0.780465      0.003916
  H      -3.945526     -1.518935      2.249127
  H      -1.765568     -0.394336      1.735686
  H      -1.872688     -1.294609      3.263707
  H      -0.702646     -3.416275      3.594129
  H       1.270082     -4.800177      3.027724
  H       3.468793     -4.136776      0.052732
  H       2.563126     -5.598922      0.434096
  H       4.007101     -2.789722      2.505305
  H       5.562902     -3.151854      4.397882
  H       6.243667     -5.464179      5.039085
  H       5.343637     -7.406905      3.771759
  H       3.783349     -7.039845      1.862704
  H       1.832558     -2.525776     -0.577364
  H      -0.153481     -1.152965     -0.020540
  H      -7.155363     -5.231716      6.206576
  H      -8.609828     -4.289774      5.789037
  H      -8.228231     -5.768223      4.885481
  H      -6.612308     -3.155217      4.934412
  H      -7.133499     -3.020475      2.508865
  H      -8.268331     -4.379073      2.668836
  H     -10.518063     -3.982077      3.385760
  H     -12.269859     -2.448786      4.232218
  H     -11.515472      1.067306      5.424899
  H     -12.697698      0.349091      4.324824
  H     -14.640026     -0.535874      5.278824
  H     -15.874974     -1.507147      7.204936
  H     -14.683191     -1.978015      9.342776
  H     -12.247735     -1.472594      9.534094
  H     -11.017618     -0.521867      7.598785
  H      -9.293689      0.589261      4.878073
  H      -7.538269     -0.948940      4.044186
  H      -4.289194     -5.945023      7.219944
  H      -2.673273     -6.613089      7.559184
  H      -3.337947     -5.343904      8.603341
  H      -3.347786     -3.723242      6.770710
  H      -1.051523     -3.180953      6.588915
  H      -1.413778     -3.786193      8.215533
  H      -0.678469     -6.245890      8.767277
  H       1.075248     -7.956500      8.389016
  H       2.966793     -8.247708      5.252694
  H       2.578441     -9.042940      6.778640
  H       5.067942     -9.679526      6.184682
  H       7.402338     -9.192771      6.861804
  H       7.971584     -6.991225      7.893660
  H       6.168655     -5.310816      8.273611
  H       3.838135     -5.801500      7.595321
  H       2.409039     -5.821618      4.899273
  H       0.661752     -4.111628      5.290411
  N      -4.221760     -2.333912      4.746052
  N      -4.436335     -1.302043      5.212265
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632086610601
  N      -3.223750     -3.434868      2.114252
  C      -2.863485     -4.416630      1.092192
  C      -2.618044     -5.765988      1.745628
  N      -3.614714     -6.011000      2.818902
  C      -4.946780     -6.398152      2.288033
  C      -6.030711     -6.062933      3.304681
  N      -5.787189     -4.730411      3.867765
  Mo     -3.919350     -4.076123      3.859230
  N      -2.732718     -4.982503      5.168622
  C      -2.123131     -6.247608      4.745632
  C      -3.096919     -6.973964      3.826194
  H      -1.886072     -6.899294      5.599776
  H      -1.163243     -6.073123      4.228859
  H      -3.953271     -7.327971      4.416487
  H      -2.633111     -7.843020      3.323891
  H      -7.005229     -6.116710      2.786766
  H      -6.065469     -6.835263      4.098898
  H      -5.112759     -5.804861      1.377705
  H      -4.959280     -7.468534      2.012439
  H      -1.940084     -4.129691      0.560450
  H      -3.654915     -4.498554      0.320456
  H      -1.630032     -5.753608      2.224150
  H      -2.635888     -6.585614      1.004522
  C      -3.349669     -1.754960      0.234085
  C      -3.115941     -2.019308      1.724621
  C      -1.771889     -1.409739      2.227868
  C      -0.552001     -2.200985      1.851016
  C      -0.143296     -3.282497      2.648494
  C       0.950778     -4.068795      2.293947
  C       1.690148     -3.795167      1.134973
  C       2.877596     -4.653359      0.745516
  C       3.758614     -5.071507      1.900866
  C       4.317280     -4.107478      2.754681
  C       5.146289     -4.482548      3.811036
  C       5.433327     -5.832592      4.037112
  C       4.874978     -6.800952      3.201991
  C       4.042704     -6.420665      2.144048
  C       1.296895     -2.706440      0.346836
  C       0.192433     -1.925415      0.696211
  C      -7.806115     -4.906420      5.336120
  C      -6.977894     -4.045199      4.378237
  C      -7.834829     -3.472777      3.216886
  C      -8.910603     -2.536510      3.694117
  C     -10.258737     -2.922136      3.733062
  C     -11.241155     -2.065051      4.226143
  C     -10.909033     -0.787231      4.697224
  C     -11.978430      0.141250      5.235125
  C     -12.760248     -0.455639      6.385431
  C     -14.126640     -0.735754      6.265121
  C     -14.839316     -1.304223      7.325144
  C     -14.190782     -1.600244      8.524810
  C     -12.825941     -1.324431      8.656714
  C     -12.118985     -0.759849      7.595735
  C      -9.564180     -0.399490      4.659545
  C      -8.580548     -1.258082      4.165872
  C      -3.303090     -5.743034      7.483288
  C      -2.699850     -4.646445      6.597492
  C      -1.308054     -4.147524      7.091604
  C      -0.163408     -5.117541      6.969001
  C      -0.003637     -6.194482      7.853917
  C       1.027806     -7.119752      7.682282
  C       1.941612     -6.998237      6.628105
  C       3.066722     -7.981977      6.446840
  C       4.415185     -7.556303      7.004589
  C       5.504986     -8.433325      6.882486
  C       6.774009     -8.067905      7.328152
  C       6.977737     -6.814007      7.914934
  C       5.899050     -5.940922      8.053896
  C       4.628164     -6.309492      7.600869
  C       1.807347     -5.902528      5.763995
  C       0.777762     -4.979242      5.937985
  H      -4.310987     -2.176486     -0.093121
  H      -2.555305     -2.177233     -0.396954
  H      -3.378012     -0.670696      0.055421
  H      -3.902808     -1.475902      2.270132
  H      -1.696431     -0.377795      1.849083
  H      -1.839901     -1.356086      3.324831
  H      -0.707299     -3.507873      3.556171
  H       1.252604     -4.899096      2.936157
  H       3.481174     -4.101921      0.005635
  H       2.518341     -5.559145      0.228623
  H       4.089861     -3.051711      2.589161
  H       5.568861     -3.719931      4.467953
  H       6.073771     -6.126732      4.869144
  H       5.085232     -7.858221      3.376298
  H       3.606754     -7.182467      1.492609
  H       1.869909     -2.460580     -0.551107
  H      -0.088064     -1.077435      0.066389
  H      -7.168602     -5.304004      6.139424
  H      -8.604473     -4.305492      5.793035
  H      -8.282796     -5.753579      4.819924
  H      -6.608885     -3.179932      4.947522
  H      -7.141797     -2.942868      2.544205
  H      -8.285195     -4.299768      2.644622
  H     -10.539017     -3.915075      3.372060
  H     -12.282845     -2.394068      4.255484
  H     -11.500869      1.079018      5.560352
  H     -12.679954      0.407242      4.427962
  H     -14.638426     -0.503550      5.327855
  H     -15.904301     -1.515729      7.211354
  H     -14.744227     -2.043453      9.354447
  H     -12.310721     -1.551777      9.591985
  H     -11.050391     -0.556783      7.700325
  H      -9.283388      0.592295      5.023044
  H      -7.536790     -0.932993      4.151501
  H      -4.319998     -5.977739      7.136589
  H      -2.714781     -6.670821      7.477665
  H      -3.364408     -5.399366      8.526296
  H      -3.354490     -3.767178      6.704240
  H      -1.071216     -3.237920      6.519491
  H      -1.432404     -3.845061      8.144812
  H      -0.695134     -6.312538      8.690635
  H       1.127756     -7.952780      8.382968
  H       3.204786     -8.169957      5.367923
  H       2.789856     -8.951386      6.892338
  H       5.354215     -9.413123      6.421181
  H       7.608927     -8.762687      7.218217
  H       7.970853     -6.524512      8.262478
  H       6.043686     -4.961383      8.513770
  H       3.794022     -5.613298      7.703328
  H       2.526091     -5.765301      4.951613
  H       0.696323     -4.128756      5.257976
  N      -4.232196     -2.352285      4.723527
  N      -4.438335     -1.325561      5.204203
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632128436317
  N      -3.225562     -3.439928      2.142806
  C      -2.863631     -4.409628      1.111215
  C      -2.612837     -5.762389      1.754928
  N      -3.611368     -6.020503      2.823104
  C      -4.942132     -6.403400      2.285203
  C      -6.027277     -6.074967      3.302456
  N      -5.788579     -4.743392      3.869459
  Mo     -3.919965     -4.093611      3.883154
  N      -2.740613     -5.018263      5.187154
  C      -2.123697     -6.275310      4.750168
  C      -3.094417     -6.993480      3.820334
  H      -1.886992     -6.936262      5.597182
  H      -1.163213     -6.090893      4.237969
  H      -3.950799     -7.353920      4.406259
  H      -2.629061     -7.856627      3.309400
  H      -7.001698     -6.132377      2.785044
  H      -6.057102     -6.849896      4.094026
  H      -5.107238     -5.804879      1.378403
  H      -4.954929     -7.472205      2.002987
  H      -1.940459     -4.114507      0.583136
  H      -3.654320     -4.487306      0.338364
  H      -1.626418     -5.749283      2.236749
  H      -2.624758     -6.575648      1.006696
  C      -3.372435     -1.746182      0.277581
  C      -3.132992     -2.019529      1.764743
  C      -1.790280     -1.400820      2.270056
  C      -0.568603     -2.190107      1.892354
  C      -0.164027     -3.278041      2.682568
  C       0.922943     -4.069003      2.318790
  C       1.664594     -3.790222      1.163335
  C       2.840737     -4.658521      0.766399
  C       3.723292     -5.092889      1.916889
  C       4.297717     -4.144704      2.777223
  C       5.133402     -4.540004      3.822473
  C       5.413437     -5.894026      4.028198
  C       4.840368     -6.847242      3.185113
  C       3.998853     -6.447853      2.142420
  C       1.281850     -2.689656      0.386284
  C       0.179379     -1.907159      0.740911
  C      -7.821073     -4.912648      5.317186
  C      -6.982750     -4.053747      4.366362
  C      -7.832241     -3.483813      3.199468
  C      -8.902555     -2.539043      3.671006
  C     -10.254900     -2.909613      3.702100
  C     -11.229922     -2.042761      4.192834
  C     -10.885776     -0.770282      4.669504
  C     -11.946744      0.167126      5.208266
  C     -12.732223     -0.426685      6.357521
  C     -14.102526     -0.688521      6.243442
  C     -14.816198     -1.253710      7.304813
  C     -14.164398     -1.564346      8.499081
  C     -12.795180     -1.306936      8.624436
  C     -12.087370     -0.746016      7.562153
  C      -9.536472     -0.397135      4.639558
  C      -8.560042     -1.265743      4.148678
  C      -3.300452     -5.817894      7.491584
  C      -2.712549     -4.700996      6.620530
  C      -1.325311     -4.196288      7.118960
  C      -0.171000     -5.153011      6.983522
  C       0.011334     -6.227916      7.866082
  C       1.054239     -7.138565      7.686388
  C       1.956670     -7.004990      6.624126
  C       3.095305     -7.972359      6.438864
  C       4.440680     -7.508887      6.978206
  C       5.553631     -8.353152      6.845788
  C       6.816864     -7.952324      7.280527
  C       6.990957     -6.692190      7.861367
  C       5.889307     -5.847911      8.006735
  C       4.624679     -6.254643      7.571276
  C       1.796492     -5.914294      5.757126
  C       0.756255     -5.004370      5.940355
  H      -4.332292     -2.169056     -0.051965
  H      -2.576668     -2.159127     -0.358486
  H      -3.406641     -0.660560      0.108954
  H      -3.925451     -1.489060      2.315139
  H      -1.717392     -0.369199      1.890954
  H      -1.858834     -1.347122      3.366739
  H      -0.726498     -3.509218      3.589400
  H       1.219042     -4.909480      2.950359
  H       3.448563     -4.112899      0.025369
  H       2.469746     -5.557491      0.244116
  H       4.075668     -3.085583      2.628178
  H       5.565791     -3.788803      4.486071
  H       6.059719     -6.203066      4.850858
  H       5.043796     -7.907722      3.344147
  H       3.548567     -7.198685      1.488383
  H       1.858215     -2.437568     -0.507706
  H      -0.097072     -1.052068      0.118841
  H      -7.194514     -5.301510      6.133141
  H      -8.630395     -4.313345      5.757342
  H      -8.284243     -5.765976      4.798954
  H      -6.617558     -3.187044      4.935739
  H      -7.136189     -2.958125      2.525996
  H      -8.285136     -4.310733      2.629038
  H     -10.544549     -3.898876      3.338410
  H     -12.275093     -2.361093      4.217457
  H     -11.459274      1.098894      5.535958
  H     -12.646247      0.443338      4.402769
  H     -14.616655     -0.444674      5.310377
  H     -15.884345     -1.451516      7.196205
  H     -14.718652     -2.005117      9.329480
  H     -12.277303     -1.545749      9.555386
  H     -11.015267     -0.558281      7.660386
  H      -9.246212      0.589716      5.008799
  H      -7.512568     -0.952231      4.141738
  H      -4.315200     -6.062361      7.145672
  H      -2.699748     -6.737617      7.469944
  H      -3.361928     -5.489244      8.539458
  H      -3.376468     -3.830488      6.739553
  H      -1.096720     -3.278341      6.556773
  H      -1.449157     -3.907435      8.175846
  H      -0.670399     -6.355776      8.709572
  H       1.171738     -7.969523      8.386707
  H       3.221553     -8.177201      5.361910
  H       2.843011     -8.937927      6.905844
  H       5.425153     -9.336778      6.385955
  H       7.670279     -8.623113      7.163121
  H       7.978975     -6.374069      8.198377
  H       6.011507     -4.863045      8.461852
  H       3.773121     -5.583950      7.684399
  H       2.505313     -5.775682      4.935569
  H       0.655119     -4.158325      5.257347
  N      -4.230963     -2.378741      4.763676
  N      -4.437560     -1.357873      5.256849
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632169929625
  N      -3.215955     -3.430150      2.162694
  C      -2.858202     -4.400284      1.130162
  C      -2.601929     -5.751586      1.774119
  N      -3.595911     -6.010054      2.846509
  C      -4.929325     -6.390316      2.314183
  C      -6.010017     -6.058453      3.335210
  N      -5.768867     -4.724662      3.896561
  Mo     -3.899040     -4.080179      3.907881
  N      -2.722010     -5.009646      5.210822
  C      -2.104661     -6.264985      4.770969
  C      -3.076077     -6.982957      3.841654
  H      -1.865647     -6.926828      5.616728
  H      -1.145226     -6.078159      4.257666
  H      -3.931038     -7.344176      4.429390
  H      -2.611256     -7.845780      3.329583
  H      -6.986759     -6.118365      2.822421
  H      -6.035691     -6.830373      4.129909
  H      -5.096318     -5.792249      1.407475
  H      -4.946733     -7.459437      2.033257
  H      -1.937554     -4.104987      0.597530
  H      -3.652577     -4.478587      0.361223
  H      -1.612849     -5.734077      2.251201
  H      -2.614104     -6.565980      1.027000
  C      -3.389580     -1.747305      0.293948
  C      -3.126865     -2.012334      1.778677
  C      -1.776007     -1.394423      2.258535
  C      -0.564152     -2.193608      1.871958
  C      -0.151433     -3.270884      2.672737
  C       0.928522     -4.069232      2.306612
  C       1.652117     -3.812973      1.134200
  C       2.819287     -4.694180      0.740691
  C       3.720328     -5.090216      1.891965
  C       4.302997     -4.107426      2.707305
  C       5.158234     -4.458014      3.752182
  C       5.448759     -5.802109      4.005154
  C       4.868028     -6.788839      3.207315
  C       4.008092     -6.433859      2.162582
  C       1.258799     -2.726269      0.343668
  C       0.165468     -1.932649      0.704236
  C      -7.802045     -4.887044      5.344748
  C      -6.962713     -4.032441      4.390065
  C      -7.809716     -3.467314      3.218331
  C      -8.887686     -2.527269      3.682509
  C     -10.238936     -2.902381      3.693796
  C     -11.223507     -2.040798      4.174714
  C     -10.890025     -0.769581      4.661717
  C     -11.962227      0.161328      5.189354
  C     -12.759867     -0.437088      6.328325
  C     -14.128417     -0.699648      6.196552
  C     -14.855069     -1.267339      7.247724
  C     -14.218433     -1.579447      8.449611
  C     -12.850995     -1.321339      8.592776
  C     -12.130097     -0.758189      7.540552
  C      -9.541557     -0.391909      4.651929
  C      -8.555654     -1.254897      4.170206
  C      -3.294551     -5.824034      7.506089
  C      -2.703347     -4.700545      6.646405
  C      -1.319903     -4.199363      7.157888
  C      -0.169984     -5.160855      7.019686
  C       0.001956     -6.243988      7.893757
  C       1.038272     -7.161053      7.707408
  C       1.942045     -7.025632      6.646085
  C       3.069984     -8.004054      6.450032
  C       4.424728     -7.547890      6.964039
  C       5.537602     -8.383236      6.785768
  C       6.807983     -7.987526      7.203984
  C       6.988358     -6.741256      7.812541
  C       5.885966     -5.906739      8.003128
  C       4.614244     -6.308853      7.584760
  C       1.795184     -5.923458      5.791615
  C       0.761892     -5.008373      5.982122
  H      -4.356826     -2.168616     -0.015742
  H      -2.607116     -2.167794     -0.353703
  H      -3.422407     -0.662468      0.119588
  H      -3.909466     -1.477481      2.338734
  H      -1.704072     -0.367165      1.867115
  H      -1.828521     -1.328483      3.355450
  H      -0.701049     -3.487224      3.591358
  H       1.232345     -4.898538      2.948856
  H       3.415187     -4.168135     -0.023492
  H       2.442581     -5.608957      0.251335
  H       4.073736     -3.055384      2.521927
  H       5.598342     -3.679193      4.377964
  H       6.109022     -6.077767      4.828457
  H       5.080872     -7.841711      3.403608
  H       3.553797     -7.211920      1.543780
  H       1.821436     -2.491469     -0.563778
  H      -0.118217     -1.087242      0.072214
  H      -7.176326     -5.271805      6.163416
  H      -8.611991     -4.286076      5.780916
  H      -8.264208     -5.743073      4.829907
  H      -6.597711     -3.163768      4.956624
  H      -7.113193     -2.940943      2.546009
  H      -8.256303     -4.297895      2.648068
  H     -10.520141     -3.890728      3.320910
  H     -12.268115     -2.361995      4.182499
  H     -11.484408      1.095596      5.524421
  H     -12.653359      0.434400      4.375639
  H     -14.630769     -0.454757      5.257304
  H     -15.921623     -1.465942      7.125141
  H     -14.782968     -2.022230      9.272073
  H     -12.344985     -1.561444      9.529973
  H     -11.059634     -0.569342      7.653107
  H      -9.260078      0.594701      5.028794
  H      -7.509360     -0.937679      4.177361
  H      -4.306983     -6.067528      7.152792
  H      -2.691917     -6.742565      7.480813
  H      -3.362238     -5.502811      8.555892
  H      -3.368900     -3.831587      6.767441
  H      -1.085884     -3.277302      6.604889
  H      -1.449893     -3.919597      8.216684
  H      -0.682853     -6.372890      8.734909
  H       1.149461     -7.999075      8.400643
  H       3.177287     -8.219269      5.373721
  H       2.816377     -8.962768      6.931467
  H       5.404375     -9.354160      6.300905
  H       7.662082     -8.649792      7.049142
  H       7.981961     -6.425577      8.135218
  H       6.013659     -4.932474      8.479212
  H       3.761856     -5.644131      7.730361
  H       2.508712     -5.779306      4.975881
  H       0.669287     -4.153511      5.309554
  N      -4.206674     -2.364938      4.789801
  N      -4.412938     -1.344207      5.285040
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.631148806888
  N      -3.232840     -3.424046      2.084860
  C      -2.880830     -4.415262      1.067779
  C      -2.631089     -5.760205      1.727196
  N      -3.614103     -5.994946      2.815146
  C      -4.956190     -6.374568      2.306260
  C      -6.024229     -6.024156      3.335134
  N      -5.765344     -4.687290      3.883227
  Mo     -3.893651     -4.048318      3.847063
  N      -2.699717     -4.954785      5.150582
  C      -2.100234     -6.222813      4.724573
  C      -3.086351     -6.952560      3.821654
  H      -1.850165     -6.871462      5.577287
  H      -1.147984     -6.051335      4.193291
  H      -3.936899     -7.301428      4.424172
  H      -2.630270     -7.826103      3.319852
  H      -7.006176     -6.076744      2.831110
  H      -6.052649     -6.788503      4.137602
  H      -5.128099     -5.784957      1.394522
  H      -4.982474     -7.446424      2.037947
  H      -1.960524     -4.135000      0.527318
  H      -3.678049     -4.498501      0.302393
  H      -1.636631     -5.741093      2.192713
  H      -2.655562     -6.587003      0.994001
  C      -3.362997     -1.762439      0.193039
  C      -3.102151     -2.016861      1.682155
  C      -1.740044     -1.436134      2.154144
  C      -0.546302     -2.274009      1.801136
  C      -0.160728     -3.326241      2.649263
  C       0.925352     -4.141551      2.342384
  C       1.671941     -3.937958      1.171560
  C       2.864865     -4.820120      0.856715
  C       3.753142     -5.091314      2.049798
  C       4.275627     -4.012909      2.782899
  C       5.101746     -4.229316      3.882583
  C       5.415354     -5.533694      4.282771
  C       4.894912     -6.612440      3.567986
  C       4.072717     -6.390409      2.456123
  C       1.287729     -2.893566      0.322629
  C       0.198180     -2.074303      0.632727
  C      -7.763231     -4.847208      5.385616
  C      -6.947730     -3.997508      4.404769
  C      -7.814137     -3.434875      3.243089
  C      -8.902752     -2.510481      3.717346
  C     -10.245337     -2.916061      3.743034
  C     -11.245328     -2.074692      4.228093
  C     -10.936606     -0.793215      4.704507
  C     -12.026837      0.117305      5.231111
  C     -12.807921     -0.482126      6.381731
  C     -14.172257     -0.769134      6.253392
  C     -14.890041     -1.335824      7.310789
  C     -14.249433     -1.622571      8.516535
  C     -12.886781     -1.339665      8.657020
  C     -12.174542     -0.776952      7.598695
  C      -9.597316     -0.385437      4.679266
  C      -8.596545     -1.227436      4.192139
  C      -3.281009     -5.724664      7.457403
  C      -2.672835     -4.623993      6.581437
  C      -1.287172     -4.117830      7.091048
  C      -0.136201     -5.079127      6.952349
  C       0.010965     -6.188449      7.798523
  C       1.035019     -7.115637      7.592506
  C       1.955856     -6.957421      6.548112
  C       3.054186     -7.960841      6.308254
  C       4.419487     -7.612741      6.865023
  C       5.497264     -8.474908      6.605717
  C       6.778198     -8.177122      7.065438
  C       7.003453     -7.013623      7.811043
  C       5.934379     -6.164071      8.092626
  C       4.652950     -6.457511      7.614469
  C       1.851101     -5.814209      5.744958
  C       0.824309     -4.896501      5.948494
  H      -4.341014     -2.168852     -0.103166
  H      -2.595432     -2.208673     -0.453802
  H      -3.373581     -0.679572      0.002374
  H      -3.862660     -1.448828      2.239264
  H      -1.638000     -0.418403      1.742403
  H      -1.798262     -1.345440      3.249540
  H      -0.730790     -3.498145      3.565910
  H       1.214536     -4.935546      3.034298
  H       3.456715     -4.332459      0.065042
  H       2.522819     -5.782276      0.443515
  H       4.024957     -2.991288      2.485458
  H       5.501942     -3.377852      4.436775
  H       6.048573     -5.707947      5.152204
  H       5.129546     -7.633922      3.878450
  H       3.670777     -7.240249      1.897003
  H       1.864953     -2.703877     -0.586397
  H      -0.066712     -1.255370     -0.040730
  H      -7.114602     -5.235754      6.184785
  H      -8.554312     -4.240826      5.846408
  H      -8.247466     -5.700127      4.885808
  H      -6.570371     -3.128408      4.962962
  H      -7.127429     -2.905586      2.564294
  H      -8.258051     -4.270162      2.677596
  H     -10.507148     -3.911126      3.373777
  H     -12.283098     -2.417041      4.243063
  H     -11.572890      1.068686      5.551488
  H     -12.728427      0.360000      4.416779
  H     -14.678231     -0.544448      5.311091
  H     -15.953299     -1.552842      7.190160
  H     -14.807043     -2.064455      9.344257
  H     -12.378056     -1.560106      9.597598
  H     -11.108541     -0.565715      7.711637
  H      -9.335975      0.611685      5.043347
  H      -7.558146     -0.886016      4.183103
  H      -4.294957     -5.957126      7.100240
  H      -2.691291     -6.651343      7.451056
  H      -3.351836     -5.387544      8.501947
  H      -3.331316     -3.747474      6.689580
  H      -1.055970     -3.193680      6.540843
  H      -1.422137     -3.839660      8.150151
  H      -0.689699     -6.332214      8.623579
  H       1.124986     -7.979901      8.256317
  H       3.172941     -8.098866      5.219972
  H       2.750864     -8.942508      6.710819
  H       5.330739     -9.383136      6.019891
  H       7.605013     -8.854314      6.842924
  H       8.005939     -6.775733      8.170779
  H       6.097163     -5.254906      8.674841
  H       3.825919     -5.771041      7.818882
  H       2.585176     -5.632048      4.957436
  H       0.760999     -4.008368      5.317084
  N      -4.191093     -2.318512      4.707184
  N      -4.389577     -1.290202      5.186386
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632286929800
  N      -3.219188     -3.425373      2.143458
  C      -2.858889     -4.403088      1.117670
  C      -2.612215     -5.753983      1.767021
  N      -3.606881     -6.003371      2.840789
  C      -4.941778     -6.382111      2.311656
  C      -6.022409     -6.044443      3.331118
  N      -5.775736     -4.711381      3.892067
  Mo     -3.904922     -4.068852      3.890047
  N      -2.725614     -4.989085      5.196856
  C      -2.114832     -6.250515      4.766023
  C      -3.088738     -6.971819      3.842301
  H      -1.875097     -6.907370      5.615363
  H      -1.155834     -6.070716      4.249222
  H      -3.944835     -7.329129      4.431057
  H      -2.625051     -7.838322      3.335435
  H      -6.998706     -6.098464      2.816769
  H      -6.054401     -6.815390      4.126770
  H      -5.106376     -5.785253      1.403441
  H      -4.961055     -7.451626      2.033031
  H      -1.935233     -4.113960      0.587701
  H      -3.650200     -4.481077      0.345464
  H      -1.623555     -5.739290      2.244679
  H      -2.627684     -6.572209      1.024241
  C      -3.354820     -1.732338      0.277081
  C      -3.101344     -2.008900      1.762306
  C      -1.744579     -1.416723      2.253030
  C      -0.538820     -2.227219      1.871951
  C      -0.134052     -3.303736      2.679066
  C       0.948622     -4.104834      2.324243
  C       1.678575     -3.854386      1.153303
  C       2.855353     -4.728690      0.768554
  C       3.758765     -5.105105      1.921613
  C       4.319753     -4.109685      2.737210
  C       5.164105     -4.443501      3.795507
  C       5.464472     -5.783487      4.061988
  C       4.908373     -6.781504      3.261089
  C       4.060750     -6.442684      2.201440
  C       1.287877     -2.772936      0.354851
  C       0.196391     -1.974360      0.706715
  C      -7.798301     -4.874387      5.357747
  C      -6.964614     -4.020194      4.398108
  C      -7.815549     -3.449204      3.231678
  C      -8.900348     -2.518427      3.699775
  C     -10.248859     -2.904598      3.707083
  C     -11.241701     -2.052276      4.187614
  C     -10.919678     -0.779045      4.677687
  C     -12.000474      0.143929      5.201363
  C     -12.796904     -0.456753      6.339995
  C     -14.163890     -0.726733      6.203934
  C     -14.891638     -1.295596      7.253449
  C     -14.257919     -1.602077      8.458362
  C     -12.892589     -1.336655      8.605910
  C     -12.170543     -0.771654      7.555376
  C      -9.574465     -0.390828      4.671459
  C      -8.580531     -1.244296      4.189832
  C      -3.307903     -5.764724      7.504551
  C      -2.701448     -4.662825      6.627871
  C      -1.311860     -4.165274      7.128224
  C      -0.165254     -5.132004      7.000113
  C       0.003095     -6.206117      7.887010
  C       1.033316     -7.131441      7.707818
  C       1.935164     -7.013692      6.642980
  C       3.052711     -8.004380      6.449763
  C       4.420542     -7.558332      6.940428
  C       5.526475     -8.394758      6.719945
  C       6.807010     -8.010911      7.114669
  C       7.006209     -6.779387      7.748527
  C       5.912522     -5.946556      7.984132
  C       4.630225     -6.332529      7.580346
  C       1.794902     -5.918688      5.779047
  C       0.767342     -4.994998      5.961290
  H      -4.326348     -2.141460     -0.035785
  H      -2.576659     -2.160101     -0.370296
  H      -3.373919     -0.646709      0.105520
  H      -3.874824     -1.461475      2.322517
  H      -1.656281     -0.387369      1.869769
  H      -1.804121     -1.357137      3.350214
  H      -0.691109     -3.513444      3.594963
  H       1.249871     -4.927596      2.976360
  H       3.445126     -4.201837      0.000139
  H       2.488194     -5.652298      0.290598
  H       4.081702     -3.061494      2.540672
  H       5.589442     -3.655736      4.420230
  H       6.114968     -6.047605      4.896578
  H       5.132806     -7.830564      3.464596
  H       3.627934     -7.229363      1.577870
  H       1.853774     -2.545114     -0.552347
  H      -0.081479     -1.131652      0.068689
  H      -7.164425     -5.269404      6.165201
  H      -8.596791     -4.269321      5.808799
  H      -8.275215     -5.723128      4.844208
  H      -6.592853     -3.154895      4.965537
  H      -7.120066     -2.917308      2.563058
  H      -8.258055     -4.278316      2.656251
  H     -10.521121     -3.893644      3.329541
  H     -12.283994     -2.380901      4.190344
  H     -11.532582      1.083958      5.534297
  H     -12.691877      0.407077      4.384651
  H     -14.663974     -0.486588      5.262341
  H     -15.956818     -1.499186      7.127350
  H     -14.823156     -2.045718      9.279814
  H     -12.388956     -1.572482      9.545415
  H     -11.101927     -0.575795      7.672692
  H      -9.302150      0.598284      5.048580
  H      -7.537123     -0.917863      4.197847
  H      -4.323495     -5.997288      7.152457
  H      -2.719240     -6.692233      7.494720
  H      -3.373086     -5.427839      8.549504
  H      -3.356285     -3.783869      6.736726
  H      -1.077048     -3.251638      6.561644
  H      -1.437543     -3.870246      8.183530
  H      -0.679151     -6.320275      8.731824
  H       1.142317     -7.961603      8.410625
  H       3.146073     -8.233133      5.374361
  H       2.793073     -8.955456      6.943254
  H       5.379072     -9.355432      6.218969
  H       7.654450     -8.672831      6.926092
  H       8.007995     -6.474904      8.056214
  H       6.054641     -4.984033      8.479388
  H       3.783764     -5.665838      7.753683
  H       2.508850     -5.780407      4.962780
  H       0.679449     -4.145543      5.281096
  N      -4.211335     -2.348521      4.762465
  N      -4.416147     -1.325218      5.250573
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632325350270
  N      -3.227793     -3.433255      2.140306
  C      -2.872779     -4.403898      1.107124
  C      -2.612211     -5.754549      1.751019
  N      -3.599545     -6.013255      2.829319
  C      -4.936575     -6.392508      2.305476
  C      -6.011331     -6.059042      3.332203
  N      -5.767094     -4.724241      3.889950
  Mo     -3.896833     -4.082096      3.890866
  N      -2.714277     -5.011873      5.189017
  C      -2.098691     -6.267081      4.746881
  C      -3.073823     -6.985782      3.821827
  H      -1.854572     -6.928832      5.591357
  H      -1.141920     -6.079718      4.228810
  H      -3.925729     -7.348456      4.413092
  H      -2.610285     -7.847965      3.307514
  H      -6.991044     -6.119803      2.825268
  H      -6.032228     -6.829448      4.128545
  H      -5.108000     -5.794482      1.399555
  H      -4.956735     -7.461676      2.024955
  H      -1.955175     -4.107277      0.570304
  H      -3.670635     -4.483321      0.341828
  H      -1.620691     -5.734540      2.222681
  H      -2.626910     -6.570168      1.005264
  C      -3.402610     -1.749225      0.273255
  C      -3.135510     -2.015497      1.757119
  C      -1.783507     -1.399457      2.237207
  C      -0.571181     -2.202558      1.860846
  C      -0.165131     -3.276185      2.670036
  C       0.915087     -4.078849      2.314511
  C       1.647527     -3.828570      1.146097
  C       2.820485     -4.708963      0.768596
  C       3.715472     -5.085480      1.930680
  C       4.275017     -4.090947      2.747812
  C       5.114954     -4.425454      3.810274
  C       5.412954     -5.764872      4.079094
  C       4.856648     -6.762782      3.277983
  C       4.012447     -6.424058      2.215491
  C       1.261449     -2.744850      0.348103
  C       0.166123     -1.948639      0.696611
  C      -7.792368     -4.880539      5.350479
  C      -6.957379     -4.029871      4.388824
  C      -7.809181     -3.466883      3.219844
  C      -8.887323     -2.527317      3.684605
  C     -10.238779     -2.902129      3.693961
  C     -11.223846     -2.040466      4.173824
  C     -10.890661     -0.769316      4.661452
  C     -11.962904      0.161695      5.188168
  C     -12.754009     -0.431389      6.334518
  C     -14.125011     -0.686950      6.214160
  C     -14.846360     -1.248405      7.272247
  C     -14.201796     -1.561662      8.469657
  C     -12.831910     -1.310851      8.601264
  C     -12.116383     -0.753576      7.542241
  C      -9.542158     -0.392054      4.653288
  C      -8.555805     -1.255136      4.172833
  C      -3.291079     -5.829443      7.481726
  C      -2.696979     -4.705549      6.624934
  C      -1.313748     -4.206626      7.139627
  C      -0.164178     -5.169425      7.008918
  C      -0.002347     -6.253671      7.883636
  C       1.034397     -7.172101      7.706429
  C       1.949886     -7.036317      6.655378
  C       3.076674     -8.018334      6.468961
  C       4.436227     -7.552982      6.963463
  C       5.560023     -8.358194      6.724074
  C       6.832393     -7.955720      7.128981
  C       7.004328     -6.732852      7.785798
  C       5.891964     -5.928158      8.036480
  C       4.618173     -6.336735      7.630225
  C       1.813256     -5.933096      5.800546
  C       0.778320     -5.017353      5.980654
  H      -4.370987     -2.171128     -0.032300
  H      -2.622990     -2.169815     -0.377768
  H      -3.436340     -0.664459      0.098892
  H      -3.915662     -1.480145      2.319845
  H      -1.706998     -0.373716      1.842522
  H      -1.840273     -1.328874      3.333648
  H      -0.721818     -3.487152      3.585601
  H       1.213857     -4.904322      2.964061
  H       3.417457     -4.189374      0.000724
  H       2.451357     -5.632589      0.290681
  H       4.037942     -3.042741      2.551045
  H       5.536835     -3.637560      4.437204
  H       6.059819     -6.028817      4.916757
  H       5.075760     -7.811978      3.486355
  H       3.576560     -7.211305      1.595045
  H       1.830612     -2.515363     -0.556604
  H      -0.111899     -1.106026      0.058426
  H      -7.161885     -5.265154      6.165515
  H      -8.597810     -4.276651      5.790976
  H      -8.260297     -5.736488      4.840686
  H      -6.587560     -3.160603      4.951314
  H      -7.115173     -2.941663      2.544026
  H      -8.256595     -4.299144      2.652652
  H     -10.519596     -3.890358      3.320518
  H     -12.268581     -2.361293      4.179914
  H     -11.486569      1.099558      5.515199
  H     -12.658583      0.427462      4.375916
  H     -14.633426     -0.441419      5.278374
  H     -15.914933     -1.441283      7.158585
  H     -14.762076     -1.999682      9.297529
  H     -12.319704     -1.552139      9.534761
  H     -11.044075     -0.570339      7.645982
  H      -9.261075      0.594662      5.030150
  H      -7.509556     -0.937777      4.180865
  H      -4.303185     -6.070478      7.125753
  H      -2.689639     -6.748861      7.455944
  H      -3.360427     -5.510255      8.532002
  H      -3.360999     -3.835385      6.746313
  H      -1.077279     -3.285329      6.586300
  H      -1.447113     -3.925895      8.197754
  H      -0.695807     -6.382393      8.717677
  H       1.137494     -8.011160      8.399565
  H       3.174750     -8.256040      5.396523
  H       2.825526     -8.966909      6.971524
  H       5.433249     -9.309662      6.200517
  H       7.694731     -8.593551      6.925159
  H       7.999423     -6.411623      8.098196
  H       6.013304     -4.972093      8.549563
  H       3.757358     -5.694703      7.820849
  H       2.536219     -5.786793      4.993253
  H       0.694097     -4.161220      5.308580
  N      -4.199871     -2.366795      4.773332
  N      -4.404772     -1.346935      5.270355
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632389177803
  N      -3.234306     -3.453546      2.153277
  C      -2.880723     -4.426255      1.121262
  C      -2.626405     -5.777934      1.765614
  N      -3.614748     -6.032746      2.843621
  C      -4.953400     -6.407003      2.320553
  C      -6.026927     -6.069270      3.347211
  N      -5.777524     -4.735324      3.904750
  Mo     -3.904933     -4.100196      3.903904
  N      -2.725091     -5.033318      5.202081
  C      -2.114132     -6.290816      4.760509
  C      -3.091950     -7.006782      3.836333
  H      -1.870985     -6.952924      5.604944
  H      -1.157272     -6.106780      4.241349
  H      -3.944975     -7.367097      4.427510
  H      -2.630936     -7.870391      3.322146
  H      -7.006807     -6.125896      2.840123
  H      -6.051252     -6.839333      4.143861
  H      -5.122509     -5.808122      1.414681
  H      -4.977565     -7.476003      2.039886
  H      -1.961587     -4.132961      0.585416
  H      -3.677966     -4.503048      0.355039
  H      -1.635493     -5.761233      2.238305
  H      -2.643335     -6.594029      1.020446
  C      -3.403491     -1.768080      0.286232
  C      -3.136508     -2.036222      1.770021
  C      -1.783853     -1.423373      2.251161
  C      -0.569978     -2.223567      1.873375
  C      -0.154601     -3.291157      2.686347
  C       0.933521     -4.084992      2.334203
  C       1.662664     -3.833113      1.163626
  C       2.847504     -4.699984      0.790243
  C       3.751557     -5.051144      1.952545
  C       4.296053     -4.040000      2.759366
  C       5.142900     -4.350824      3.823269
  C       5.462024     -5.682914      4.104543
  C       4.920475     -6.697134      3.313985
  C       4.070708     -6.381913      2.248798
  C       1.264339     -2.757933      0.360306
  C       0.163372     -1.969071      0.707000
  C      -7.805085     -4.880737      5.364036
  C      -6.965100     -4.035461      4.402126
  C      -7.811720     -3.469985      3.230569
  C      -8.888563     -2.526062      3.689794
  C     -10.241665     -2.895362      3.690570
  C     -11.226476     -2.028971      4.162431
  C     -10.891367     -0.758350      4.650322
  C     -11.963237      0.178543      5.167002
  C     -12.762448     -0.405694      6.312332
  C     -14.134692     -0.652528      6.187003
  C     -14.864461     -1.204897      7.244011
  C     -14.227267     -1.517900      8.445440
  C     -12.856353     -1.275909      8.582012
  C     -12.132392     -0.727545      7.524035
  C      -9.541295     -0.386957      4.651113
  C      -8.555277     -1.254673      4.178555
  C      -3.301719     -5.844721      7.496784
  C      -2.704820     -4.724546      6.637123
  C      -1.318982     -4.227355      7.147450
  C      -0.168232     -5.187710      7.009039
  C      -0.000916     -6.274603      7.879704
  C       1.035836     -7.191436      7.694152
  C       1.947070     -7.050518      6.640203
  C       3.074159     -8.030690      6.445467
  C       4.439517     -7.559615      6.918831
  C       5.566848     -8.345021      6.632955
  C       6.842849     -7.939580      7.022334
  C       7.015420     -6.734363      7.711278
  C       5.900273     -5.949919      8.008236
  C       4.622628     -6.360522      7.615557
  C       1.805647     -5.944314      5.790168
  C       0.769632     -5.031061      5.977169
  H      -4.372755     -2.188657     -0.018378
  H      -2.625306     -2.189732     -0.365638
  H      -3.435649     -0.683266      0.111906
  H      -3.914710     -1.498628      2.333275
  H      -1.707723     -0.396437      1.859378
  H      -1.840683     -1.355330      3.347848
  H      -0.707727     -3.501258      3.604376
  H       1.241633     -4.902867      2.989075
  H       3.433765     -4.178521      0.015412
  H       2.491335     -5.633954      0.323326
  H       4.042615     -2.997579      2.552318
  H       5.553947     -3.550303      4.441328
  H       6.114049     -5.928986      4.943444
  H       5.156868     -7.740713      3.531762
  H       3.648018     -7.181786      1.635336
  H       1.830278     -2.527656     -0.546223
  H      -0.121862     -1.131300      0.065658
  H      -7.176565     -5.269120      6.178816
  H      -8.606384     -4.271605      5.804804
  H      -8.278888     -5.733811      4.854788
  H      -6.591561     -3.167565      4.964266
  H      -7.113311     -2.948645      2.556365
  H      -8.260209     -4.301313      2.662873
  H     -10.523993     -3.882676      3.315868
  H     -12.272655     -2.345110      4.161101
  H     -11.486016      1.116865      5.491472
  H     -12.653951      0.441795      4.349737
  H     -14.637320     -0.407254      5.248052
  H     -15.933832     -1.390821      7.126389
  H     -14.794076     -1.948835      9.272569
  H     -12.349873     -1.517190      9.518617
  H     -11.059405     -0.550996      7.632070
  H      -9.258803      0.599443      5.027774
  H      -7.507907     -0.941283      4.192488
  H      -4.315239     -6.081947      7.142100
  H      -2.704064     -6.766471      7.471870
  H      -3.368786     -5.523919      8.546696
  H      -3.365759     -3.851904      6.757966
  H      -1.086203     -3.304463      6.595204
  H      -1.448124     -3.949100      8.206796
  H      -0.689792     -6.406571      8.716841
  H       1.143427     -8.032502      8.384141
  H       3.158564     -8.275929      5.373445
  H       2.831063     -8.976401      6.957533
  H       5.439378     -9.282630      6.085129
  H       7.707482     -8.561374      6.782100
  H       8.013332     -6.411090      8.012342
  H       6.022102     -5.007776      8.546282
  H       3.758818     -5.733669      7.841123
  H       2.524831     -5.792494      4.980526
  H       0.680815     -4.173116      5.307745
  N      -4.202569     -2.383833      4.785803
  N      -4.404712     -1.363635      5.282789
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632415501078
  N      -3.234596     -3.434483      2.142090
  C      -2.871730     -4.410701      1.116095
  C      -2.615247     -5.759353      1.766307
  N      -3.604217     -6.013142      2.843938
  C      -4.940744     -6.394956      2.320982
  C      -6.016980     -6.058831      3.345291
  N      -5.772668     -4.723182      3.901275
  Mo     -3.903302     -4.078099      3.894505
  N      -2.717419     -4.997637      5.196777
  C      -2.103665     -6.256277      4.762656
  C      -3.078523     -6.980645      3.842080
  H      -1.857210     -6.912760      5.610360
  H      -1.147707     -6.072188      4.241645
  H      -3.930897     -7.341986      4.433759
  H      -2.613503     -7.844739      3.332298
  H      -6.995801     -6.118638      2.836463
  H      -6.041021     -6.827608      4.143303
  H      -5.111015     -5.799158      1.413176
  H      -4.959497     -7.464756      2.043272
  H      -1.951260     -4.116084      0.583378
  H      -3.664940     -4.493407      0.346331
  H      -1.625584     -5.737564      2.241283
  H      -2.627844     -6.578864      1.024815
  C      -3.384556     -1.743952      0.275580
  C      -3.124219     -2.018005      1.759964
  C      -1.768311     -1.421447      2.246683
  C      -0.560401     -2.229551      1.867394
  C      -0.159440     -3.309543      2.671870
  C       0.926185     -4.107610      2.320050
  C       1.665328     -3.849009      1.156686
  C       2.852088     -4.715056      0.784576
  C       3.748533     -5.071348      1.950071
  C       4.282086     -4.063531      2.768386
  C       5.116503     -4.378917      3.840151
  C       5.432689     -5.712503      4.118900
  C       4.903041     -6.723159      3.316073
  C       4.067041     -6.403044      2.241406
  C       1.277521     -2.765227      0.359935
  C       0.180484     -1.971589      0.706859
  C      -7.796066     -4.880460      5.365583
  C      -6.962869     -4.030393      4.401997
  C      -7.813732     -3.468612      3.231378
  C      -8.897431     -2.532611      3.691196
  C     -10.247299     -2.913974      3.694680
  C     -11.239231     -2.055434      4.165968
  C     -10.914886     -0.780625      4.650381
  C     -11.994457      0.148161      5.165524
  C     -12.784093     -0.436175      6.317540
  C     -14.155699     -0.690691      6.199686
  C     -14.877796     -1.242196      7.262293
  C     -14.233566     -1.546794      8.462103
  C     -12.863379     -1.297162      8.591301
  C     -12.147039     -0.749496      7.527767
  C      -9.568200     -0.397379      4.648416
  C      -8.575146     -1.257149      4.176286
  C      -3.296250     -5.777128      7.502802
  C      -2.690595     -4.673307      6.628100
  C      -1.298851     -4.179436      7.127185
  C      -0.155341     -5.150083      6.999439
  C       0.004163     -6.226964      7.884112
  C       1.031826     -7.155700      7.707834
  C       1.942805     -7.036451      6.650996
  C       3.057446     -8.032593      6.464011
  C       4.432224     -7.577956      6.924503
  C       5.549677     -8.367228      6.609919
  C       6.833036     -7.979790      6.991911
  C       7.023417     -6.791148      7.705074
  C       5.918399     -6.005287      8.033210
  C       4.633091     -6.395699      7.644156
  C       1.811228     -5.938718      5.788618
  C       0.783027     -5.014492      5.965076
  H      -4.355546     -2.158241     -0.032090
  H      -2.607529     -2.169039     -0.375069
  H      -3.409457     -0.658654      0.102819
  H      -3.897863     -1.473575      2.323012
  H      -1.682643     -0.392461      1.861880
  H      -1.827232     -1.360461      3.343800
  H      -0.720483     -3.523252      3.584545
  H       1.224108     -4.932657      2.970748
  H       3.441698     -4.189770      0.014975
  H       2.498413     -5.647426      0.313663
  H       4.029451     -3.020286      2.564127
  H       5.519867     -3.581203      4.466880
  H       6.074255     -5.962774      4.964396
  H       5.137750     -7.767624      3.531585
  H       3.653642     -7.199793      1.617406
  H       1.849989     -2.531453     -0.541605
  H      -0.094806     -1.126610      0.070687
  H      -7.162712     -5.268479      6.176833
  H      -8.597178     -4.274718      5.811157
  H      -8.269675     -5.733964      4.856810
  H      -6.592795     -3.161214      4.964468
  H      -7.118297     -2.942928      2.557687
  H      -8.256966     -4.302361      2.663132
  H     -10.521330     -3.904305      3.321799
  H     -12.282642     -2.380540      4.166161
  H     -11.526452      1.093893      5.481933
  H     -12.690763      0.398199      4.348880
  H     -14.663897     -0.452067      5.262047
  H     -15.946741     -1.433950      7.150328
  H     -14.794323     -1.977035      9.293697
  H     -12.351434     -1.531982      9.526564
  H     -11.074639     -0.566605      7.630505
  H      -9.294049      0.592681      5.021677
  H      -7.530655     -0.934294      4.187495
  H      -4.312827     -6.007732      7.152276
  H      -2.708210     -6.704946      7.488135
  H      -3.358628     -5.443752      8.549079
  H      -3.343826     -3.793613      6.740380
  H      -1.061413     -3.266185      6.561186
  H      -1.423332     -3.884980      8.182781
  H      -0.683919     -6.341362      8.724189
  H       1.132783     -7.989356      8.407754
  H       3.133819     -8.292255      5.394592
  H       2.802873     -8.969095      6.987852
  H       5.408370     -9.292797      6.045276
  H       7.689547     -8.603555      6.728905
  H       8.027353     -6.482247      8.001099
  H       6.054129     -5.076183      8.590182
  H       3.776370     -5.766296      7.891927
  H       2.529326     -5.801064      4.975788
  H       0.700062     -4.164496      5.284469
  N      -4.210854     -2.359595      4.768775
  N      -4.418726     -1.338835      5.261050
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632447136708
  N      -3.243459     -3.446060      2.133260
  C      -2.882364     -4.422004      1.106546
  C      -2.622708     -5.770067      1.756659
  N      -3.609101     -6.024419      2.836578
  C      -4.946710     -6.406651      2.316531
  C      -6.020500     -6.070653      3.343353
  N      -5.775526     -4.734709      3.898199
  Mo     -3.906292     -4.089425      3.887978
  N      -2.716598     -5.009030      5.187114
  C      -2.104353     -6.268111      4.752053
  C      -3.081338     -6.992088      3.833367
  H      -1.856965     -6.924505      5.599637
  H      -1.149124     -6.084979      4.229352
  H      -3.932460     -7.353209      4.426869
  H      -2.617655     -7.856203      3.322432
  H      -7.000552     -6.131337      2.837065
  H      -6.041937     -6.839163      4.141645
  H      -5.119502     -5.811224      1.408991
  H      -4.965794     -7.476552      2.039124
  H      -1.963802     -4.126236      0.571193
  H      -3.677641     -4.506082      0.339001
  H      -1.631951     -5.747369      2.229357
  H      -2.636493     -6.589683      1.015321
  C      -3.402209     -1.761777      0.263014
  C      -3.141792     -2.029441      1.748298
  C      -1.790382     -1.420862      2.234803
  C      -0.576032     -2.222556      1.862339
  C      -0.168274     -3.294102      2.674417
  C       0.921782     -4.088016      2.327704
  C       1.660095     -3.832279      1.163529
  C       2.851096     -4.694707      0.798208
  C       3.748542     -5.036920      1.967505
  C       4.276357     -4.021130      2.779427
  C       5.110100     -4.325430      3.855211
  C       5.431160     -5.655452      4.144258
  C       4.907347     -6.674105      3.347644
  C       4.072045     -6.365296      2.269351
  C       1.267742     -2.754704      0.360550
  C       0.165174     -1.966020      0.701510
  C      -7.798514     -4.888734      5.363052
  C      -6.965102     -4.040287      4.398360
  C      -7.816760     -3.479643      3.228054
  C      -8.896639     -2.539390      3.687827
  C     -10.247945     -2.915527      3.694335
  C     -11.235764     -2.051994      4.165134
  C     -10.905696     -0.777380      4.646205
  C     -11.980659      0.156644      5.161247
  C     -12.766781     -0.420397      6.319323
  C     -14.140790     -0.665947      6.211178
  C     -14.859493     -1.209926      7.279972
  C     -14.209316     -1.515903      8.476242
  C     -12.836604     -1.275343      8.595650
  C     -12.123688     -0.735260      7.525952
  C      -9.557498     -0.399468      4.641609
  C      -8.568535     -1.264247      4.169964
  C      -3.291135     -5.790135      7.493101
  C      -2.686250     -4.685773      6.618521
  C      -1.292989     -4.194684      7.115912
  C      -0.151229     -5.167722      6.990346
  C       0.003784     -6.244690      7.875552
  C       1.031343     -7.174284      7.703718
  C       1.946799     -7.056276      6.650729
  C       3.061787     -8.053523      6.471218
  C       4.435394     -7.593771      6.930349
  C       5.557483     -8.371363      6.604120
  C       6.839009     -7.980518      6.989232
  C       7.022850     -6.798892      7.715292
  C       5.913256     -6.023454      8.053494
  C       4.629753     -6.418712      7.663745
  C       1.819025     -5.959108      5.786761
  C       0.790925     -5.033687      5.958944
  H      -4.369695     -2.183956     -0.044965
  H      -2.620977     -2.183097     -0.385220
  H      -3.434747     -0.677221      0.087160
  H      -3.920325     -1.489106      2.308580
  H      -1.710772     -0.393439      1.844739
  H      -1.851874     -1.354411      3.331438
  H      -0.728134     -3.505487      3.588245
  H       1.223849     -4.908035      2.982819
  H       3.438091     -4.173735      0.023680
  H       2.501806     -5.632931      0.335228
  H       4.018998     -2.980600      2.567657
  H       5.508285     -3.521631      4.477436
  H       6.071685     -5.896964      4.993269
  H       5.145103     -7.715917      3.571800
  H       3.662176     -7.168242      1.651120
  H       1.839821     -2.522739     -0.541687
  H      -0.115103     -1.126733      0.059976
  H      -7.165430     -5.275507      6.175078
  H      -8.599823     -4.282284      5.807502
  H      -8.271966     -5.743048      4.855527
  H      -6.594215     -3.170485      4.959285
  H      -7.121535     -2.956816      2.551807
  H      -8.263169     -4.313502      2.662463
  H     -10.526464     -3.905642      3.324227
  H     -12.280407     -2.373147      4.167786
  H     -11.508575      1.102456      5.471327
  H     -12.679811      0.405169      4.346579
  H     -14.653572     -0.426223      5.276311
  H     -15.930401     -1.394847      7.175572
  H     -14.767386     -1.940332      9.312612
  H     -12.319943     -1.511397      9.528004
  H     -11.049309     -0.559773      7.620885
  H      -9.278840      0.590196      5.012525
  H      -7.522754     -0.945458      4.179215
  H      -4.308869     -6.019103      7.144997
  H      -2.704200     -6.718720      7.475249
  H      -3.350211     -5.458251      8.540065
  H      -3.338088     -3.805422      6.732869
  H      -1.053605     -3.282720      6.548613
  H      -1.416322     -3.898475      8.171120
  H      -0.687393     -6.358401      8.713243
  H       1.128562     -8.007810      8.404321
  H       3.138973     -8.323673      5.404582
  H       2.806972     -8.985016      7.003870
  H       5.420986     -9.290965      6.028697
  H       7.699214     -8.595436      6.717545
  H       8.025312     -6.486711      8.012863
  H       6.044026     -5.099567      8.620252
  H       3.769453     -5.798256      7.920575
  H       2.540240     -5.823276      4.976236
  H       0.711411     -4.184178      5.277319
  N      -4.211953     -2.371165      4.762851
  N      -4.419457     -1.350830      5.256548
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632446672095
  N      -3.251384     -3.455311      2.148702
  C      -2.888528     -4.425719      1.117719
  C      -2.625732     -5.775593      1.762659
  N      -3.612799     -6.036233      2.840795
  C      -4.948991     -6.418847      2.316880
  C      -6.024763     -6.087846      3.343094
  N      -5.782547     -4.753456      3.902808
  Mo     -3.913941     -4.106242      3.900662
  N      -2.723596     -5.030024      5.196860
  C      -2.110135     -6.286991      4.757195
  C      -3.085451     -7.007609      3.833968
  H      -1.864650     -6.946678      5.602937
  H      -1.153876     -6.102033      4.237155
  H      -3.937045     -7.371331      4.425074
  H      -2.620837     -7.869288      3.319811
  H      -7.003772     -6.148327      2.834803
  H      -6.046451     -6.859258      4.138488
  H      -5.121629     -5.821146      1.410894
  H      -4.965966     -7.487979      2.036188
  H      -1.970176     -4.125665      0.584278
  H      -3.683091     -4.508346      0.349239
  H      -1.635117     -5.753032      2.235831
  H      -2.637835     -6.591962      1.017687
  C      -3.413114     -1.766568      0.284354
  C      -3.154669     -2.036679      1.769226
  C      -1.805724     -1.422567      2.258567
  C      -0.587963     -2.218150      1.883511
  C      -0.175383     -3.290723      2.691523
  C       0.912833     -4.083516      2.337219
  C       1.646582     -3.824081      1.171466
  C       2.832442     -4.689451      0.798111
  C       3.739763     -5.030015      1.961310
  C       4.277624     -4.014236      2.766365
  C       5.122723     -4.318716      3.833563
  C       5.445314     -5.648526      4.120704
  C       4.911087     -6.667577      3.331386
  C       4.064299     -6.358871      2.262069
  C       1.253045     -2.742165      0.374791
  C       0.150567     -1.955764      0.722018
  C      -7.814692     -4.908155      5.354488
  C      -6.975201     -4.058884      4.395744
  C      -7.820729     -3.497926      3.221277
  C      -8.896048     -2.550365      3.676273
  C     -10.249493     -2.918402      3.683491
  C     -11.232398     -2.046804      4.149648
  C     -10.895099     -0.772168      4.625472
  C     -11.964889      0.169989      5.136203
  C     -12.749320     -0.394899      6.301437
  C     -14.126775     -0.624677      6.204433
  C     -14.843728     -1.156273      7.280687
  C     -14.188184     -1.465362      8.473207
  C     -12.811771     -1.240663      8.581395
  C     -12.100672     -0.713134      7.504281
  C      -9.544559     -0.402397      4.620775
  C      -8.560452     -1.275280      4.153740
  C      -3.289411     -5.830204      7.497151
  C      -2.692949     -4.715194      6.630319
  C      -1.302310     -4.219452      7.130287
  C      -0.153874     -5.183526      6.995910
  C       0.006576     -6.269691      7.868422
  C       1.042030     -7.189054      7.689014
  C       1.960192     -7.051304      6.640659
  C       3.082029     -8.039826      6.453682
  C       4.450459     -7.575828      6.922400
  C       5.583635     -8.322819      6.566256
  C       6.859940     -7.926912      6.964444
  C       7.026629     -6.769745      7.732103
  C       5.905413     -6.024008      8.099325
  C       4.627634     -6.425577      7.698626
  C       1.826846     -5.944466      5.789618
  C       0.791068     -5.029381      5.969767
  H      -4.377595     -2.192460     -0.027821
  H      -2.627664     -2.181911     -0.362857
  H      -3.450602     -0.681629      0.111925
  H      -3.937251     -1.501632      2.329000
  H      -1.730506     -0.394290      1.870082
  H      -1.867298     -1.358405      3.355265
  H      -0.730944     -3.505765      3.607043
  H       1.216050     -4.907719      2.986494
  H       3.413098     -4.173741      0.015381
  H       2.476388     -5.628794      0.341898
  H       4.018828     -2.973670      2.556960
  H       5.527942     -3.514790      4.451068
  H       6.094592     -5.889768      4.963243
  H       5.148155     -7.709351      3.555835
  H       3.645186     -7.161837      1.650200
  H       1.822073     -2.506650     -0.528440
  H      -0.133197     -1.114832      0.084152
  H      -7.187772     -5.293068      6.172155
  H      -8.621054     -4.303099      5.791817
  H      -8.281942     -5.763855      4.843655
  H      -6.608057     -3.188955      4.958903
  H      -7.121584     -2.979430      2.545601
  H      -8.269874     -4.330787      2.656353
  H     -10.533819     -3.908406      3.317514
  H     -12.278903     -2.361877      4.153098
  H     -11.487804      1.116233      5.437302
  H     -12.665824      0.415496      4.322145
  H     -14.643714     -0.382371      5.272499
  H     -15.917436     -1.329269      7.184964
  H     -14.744881     -1.880212      9.315290
  H     -12.290811     -1.479383      9.510684
  H     -11.023467     -0.550581      7.590031
  H      -9.260120      0.586921      4.988139
  H      -7.512727     -0.962882      4.163042
  H      -4.306588     -6.062671      7.149994
  H      -2.696789     -6.755126      7.469476
  H      -3.347429     -5.507365      8.547059
  H      -3.349931     -3.839805      6.751761
  H      -1.068803     -3.301169      6.570836
  H      -1.426369     -3.932846      8.188013
  H      -0.686998     -6.399563      8.701954
  H       1.142374     -8.031038      8.379057
  H       3.163635     -8.302382      5.385758
  H       2.831383     -8.976687      6.979140
  H       5.460097     -9.222309      5.957134
  H       7.729237     -8.517793      6.669263
  H       8.024747     -6.452393      8.038681
  H       6.023136     -5.118745      8.698141
  H       3.758495     -5.828733      7.979878
  H       2.549038     -5.794672      4.982516
  H       0.707796     -4.172229      5.298160
  N      -4.222824     -2.392401      4.782543
  N      -4.433106     -1.375205      5.281906
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632471398002
  N      -3.253290     -3.454276      2.142649
  C      -2.888478     -4.427332      1.114688
  C      -2.624530     -5.775371      1.763159
  N      -3.610742     -6.033961      2.842501
  C      -4.946894     -6.419676      2.320851
  C      -6.022238     -6.087941      3.347379
  N      -5.780687     -4.752527      3.904950
  Mo     -3.913099     -4.101981      3.896958
  N      -2.718124     -5.019324      5.193503
  C      -2.105322     -6.277891      4.757494
  C      -3.081563     -7.001927      3.838151
  H      -1.858414     -6.934520      5.605130
  H      -1.149824     -6.094718      4.235318
  H      -3.932277     -7.364439      4.431289
  H      -2.616958     -7.864872      3.326136
  H      -7.001566     -6.149686      2.839863
  H      -6.043028     -6.858136      4.143991
  H      -5.121181     -5.824124      1.413722
  H      -4.962351     -7.489402      2.042440
  H      -1.970414     -4.127614      0.580661
  H      -3.682641     -4.513266      0.346161
  H      -1.633833     -5.750992      2.235929
  H      -2.636420     -6.593777      1.020460
  C      -3.414922     -1.768357      0.274494
  C      -3.157684     -2.036286      1.760116
  C      -1.810097     -1.420842      2.250399
  C      -0.591223     -2.214835      1.875911
  C      -0.180672     -3.290067      2.681463
  C       0.910576     -4.079604      2.329001
  C       1.649091     -3.814221      1.167483
  C       2.840929     -4.673028      0.797646
  C       3.741928     -5.014485      1.965041
  C       4.268182     -4.000153      2.779524
  C       5.103882     -4.306140      3.853625
  C       5.428649     -5.636082      4.137925
  C       4.906945     -6.653570      3.338254
  C       4.069401     -6.343270      2.262323
  C       1.256028     -2.731054      0.372331
  C       0.150611     -1.948082      0.717531
  C      -7.811075     -4.907505      5.359421
  C      -6.973391     -4.058713      4.398777
  C      -7.820382     -3.499562      3.224485
  C      -8.897514     -2.553785      3.679026
  C     -10.250281     -2.924495      3.686325
  C     -11.235030     -2.054307      4.151225
  C     -10.900325     -0.778464      4.625748
  C     -11.972045      0.162447      5.134582
  C     -12.755830     -0.401658      6.300633
  C     -14.133329     -0.631660      6.204157
  C     -14.850063     -1.162123      7.281078
  C     -14.194266     -1.469967      8.473795
  C     -12.817871     -1.245114      8.581445
  C     -12.106973     -0.718632      7.503662
  C      -9.550519     -0.406191      4.621166
  C      -8.564596     -1.277595      4.155244
  C      -3.281910     -5.802162      7.500810
  C      -2.681043     -4.696519      6.624976
  C      -1.285945     -4.205366      7.117248
  C      -0.143149     -5.177306      6.990598
  C       0.012774     -6.255400      7.874105
  C       1.042049     -7.182999      7.701868
  C       1.958595     -7.062122      6.650097
  C       3.073134     -8.060284      6.470944
  C       4.447165     -7.599525      6.927602
  C       5.574199     -8.355824      6.571023
  C       6.854886     -7.964216      6.958991
  C       7.032637     -6.802269      7.716980
  C       5.918045     -6.046841      8.084025
  C       4.635692     -6.443680      7.692950
  C       1.830294     -5.963291      5.788085
  C       0.800639     -5.039674      5.961002
  H      -4.378387     -2.196205     -0.038124
  H      -2.628147     -2.183355     -0.371218
  H      -3.453893     -0.683751      0.100325
  H      -3.941022     -1.500915      2.318505
  H      -1.735830     -0.392068      1.863006
  H      -1.872755     -1.357895      3.347128
  H      -0.739838     -3.509080      3.593842
  H       1.213344     -4.904673      2.977427
  H       3.424138     -4.151535      0.020652
  H       2.491584     -5.612017      0.335743
  H       4.007161     -2.959706      2.572219
  H       5.500167     -3.503499      4.478533
  H       6.070230     -5.878831      4.985933
  H       5.146626     -7.695362      3.559555
  H       3.659817     -7.144961      1.642380
  H       1.828687     -2.491006     -0.527398
  H      -0.131670     -1.105156      0.081659
  H      -7.182597     -5.291871      6.176136
  H      -8.616596     -4.302160      5.797911
  H      -8.279333     -5.763503      4.850007
  H      -6.606307     -3.187958      4.960712
  H      -7.122110     -2.980225      2.548595
  H      -8.268161     -4.333370      2.659920
  H     -10.532595     -3.915328      3.321049
  H     -12.280966     -2.371278      4.154440
  H     -11.497063      1.110333      5.433873
  H     -12.673286      0.404845      4.319865
  H     -14.650432     -0.390420      5.272049
  H     -15.923784     -1.335227      7.185723
  H     -14.750751     -1.883966      9.316426
  H     -12.296700     -1.482935      9.510837
  H     -11.029780     -0.555908      7.589175
  H      -9.268106      0.584139      4.987365
  H      -7.517491     -0.963108      4.164360
  H      -4.301800     -6.029624      7.158262
  H      -2.695876     -6.731294      7.477098
  H      -3.334391     -5.472615      8.548905
  H      -3.332477     -3.816464      6.742814
  H      -1.048242     -3.293952      6.548362
  H      -1.406087     -3.907540      8.172347
  H      -0.679182     -6.372201      8.710794
  H       1.138915     -8.018107      8.400664
  H       3.148116     -8.337596      5.406194
  H       2.818154     -8.988447      7.009582
  H       5.442115     -9.259510      5.969951
  H       7.719026     -8.562667      6.663951
  H       8.034235     -6.488804      8.016128
  H       6.044367     -5.137728      8.675194
  H       3.771746     -5.839043      7.973350
  H       2.551676     -5.825660      4.977989
  H       0.721334     -4.189069      5.280688
  N      -4.223601     -2.386072      4.774201
  N      -4.434921     -1.367836      5.270716
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632475223314
  N      -3.253335     -3.453546      2.143575
  C      -2.887280     -4.427828      1.117176
  C      -2.623446     -5.775061      1.767423
  N      -3.610005     -6.032467      2.846708
  C      -4.945592     -6.419924      2.324939
  C      -6.021785     -6.087590      3.350440
  N      -5.780895     -4.751709      3.907249
  Mo     -3.913710     -4.099611      3.898314
  N      -2.717033     -5.013420      5.195847
  C      -2.104458     -6.272924      4.762164
  C      -3.080659     -6.998581      3.844149
  H      -1.857863     -6.927982      5.611083
  H      -1.148772     -6.091035      4.239777
  H      -3.931426     -7.360163      4.437812
  H      -2.615884     -7.862365      3.333697
  H      -7.000706     -6.149733      2.842204
  H      -6.043226     -6.857182      4.147616
  H      -5.119841     -5.825713      1.416905
  H      -4.959931     -7.490023      2.047937
  H      -1.968824     -4.128555      0.583583
  H      -3.680680     -4.515051      0.348008
  H      -1.632930     -5.750147      2.240512
  H      -2.635062     -6.594372      1.025732
  C      -3.412293     -1.769182      0.273631
  C      -3.156810     -2.036002      1.759801
  C      -1.809500     -1.421051      2.250803
  C      -0.590846     -2.215277      1.876120
  C      -0.180985     -3.291438      2.680874
  C       0.910588     -4.080552      2.328383
  C       1.649773     -3.814165      1.167423
  C       2.842210     -4.672292      0.797644
  C       3.743610     -5.012507      1.965000
  C       4.267926     -3.997351      2.779712
  C       5.103395     -4.302080      3.854311
  C       5.430011     -5.631581      4.138713
  C       4.910661     -6.649827      3.338468
  C       4.073204     -6.340732      2.262154
  C       1.256953     -2.730527      0.372891
  C       0.151537     -1.947690      0.718319
  C      -7.812659     -4.907546      5.359795
  C      -6.974143     -4.058296      4.400284
  C      -7.819902     -3.498449      3.225362
  C      -8.898247     -2.553690      3.679238
  C     -10.250792     -2.925298      3.684209
  C     -11.236800     -2.056159      4.148418
  C     -10.903607     -0.780547      4.624644
  C     -11.976699      0.159129      5.132722
  C     -12.761186     -0.405571      6.298074
  C     -14.139357     -0.631659      6.201704
  C     -14.857168     -1.162060      7.277922
  C     -14.201788     -1.473872      8.469833
  C     -12.824740     -1.253043      8.577349
  C     -12.112768     -0.726548      7.500272
  C      -9.554044     -0.407426      4.622420
  C      -8.566874     -1.277735      4.157105
  C      -3.278293     -5.786939      7.507172
  C      -2.675981     -4.686132      6.626196
  C      -1.278593     -4.197205      7.113677
  C      -0.138643     -5.172726      6.989049
  C       0.015027     -6.248828      7.875445
  C       1.041461     -7.179866      7.704680
  C       1.957526     -7.064433      6.651834
  C       3.068747     -8.066653      6.474379
  C       4.445299     -7.607867      6.925371
  C       5.570501     -8.362708      6.559995
  C       6.853061     -7.973279      6.943929
  C       7.034643     -6.815166      7.706868
  C       5.922005     -6.061124      8.082493
  C       4.637788     -6.455455      7.694989
  C       1.831646     -5.967539      5.787115
  C       0.804534     -5.040769      5.958222
  H      -4.375370     -2.197240     -0.039864
  H      -2.624689     -2.184677     -0.370725
  H      -3.451018     -0.684711      0.098531
  H      -3.940382     -1.499699      2.316980
  H      -1.735001     -0.392126      1.863850
  H      -1.872505     -1.358619      3.347547
  H      -0.740747     -3.511381      3.592681
  H       1.213217     -4.905937      2.976491
  H       3.424844     -4.150519      0.020414
  H       2.493532     -5.611742      0.336301
  H       4.005638     -2.957261      2.572132
  H       5.498331     -3.498843      4.479309
  H       6.071360     -5.873543      4.987102
  H       5.152328     -7.691220      3.559496
  H       3.665633     -7.142937      1.641523
  H       1.830036     -2.489757     -0.526373
  H      -0.130294     -1.104153      0.083055
  H      -7.184894     -5.292274      6.176880
  H      -8.618512     -4.302374      5.797893
  H      -8.280497     -5.763297      4.849567
  H      -6.607726     -3.187791      4.963059
  H      -7.120893     -2.978134      2.551014
  H      -8.266522     -4.331881      2.659341
  H     -10.531918     -3.915971      3.317582
  H     -12.282549     -2.373765      4.149726
  H     -11.503072      1.107611      5.432358
  H     -12.677510      0.400785      4.317415
  H     -14.656100     -0.387403      5.270183
  H     -15.931390     -1.332069      7.182625
  H     -14.759088     -1.887894      9.311914
  H     -12.303871     -1.494069      9.506084
  H     -11.035108     -0.566999      7.585728
  H      -9.272810      0.582744      4.989968
  H      -7.519970     -0.962650      4.168113
  H      -4.299919     -6.011723      7.168042
  H      -2.695743     -6.718275      7.484864
  H      -3.326776     -5.454039      8.554394
  H      -3.324597     -3.803765      6.742416
  H      -1.039454     -3.288824      6.540514
  H      -1.395968     -3.894478      8.167721
  H      -0.676277     -6.361327      8.713239
  H       1.136782     -8.013121      8.405895
  H       3.140045     -8.349647      5.410895
  H       2.812065     -8.991339      7.018271
  H       5.435483     -9.263434      5.955126
  H       7.715650     -8.570486      6.641936
  H       8.037665     -6.503528      8.003140
  H       6.051322     -5.154888      8.677418
  H       3.775400     -5.851458      7.981690
  H       2.552836     -5.833488      4.976294
  H       0.727119     -4.191840      5.275618
  N      -4.225968     -2.382650      4.773012
  N      -4.438610     -1.364013      5.268081
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632479410524
  N      -3.255165     -3.457694      2.149003
  C      -2.888290     -4.432952      1.123780
  C      -2.625384     -5.779821      1.775284
  N      -3.612647     -6.035894      2.854276
  C      -4.947474     -6.425096      2.331868
  C      -6.024993     -6.092080      3.355864
  N      -5.784341     -4.756146      3.912722
  Mo     -3.917316     -4.102766      3.903545
  N      -2.717897     -5.012725      5.201388
  C      -2.106700     -6.273773      4.769978
  C      -3.083602     -7.000327      3.853583
  H      -1.861377     -6.927399      5.620371
  H      -1.150556     -6.094341      4.247520
  H      -3.934611     -7.360148      4.448015
  H      -2.619435     -7.865408      3.344762
  H      -7.003180     -6.153674      2.846155
  H      -6.048207     -6.861477      4.153167
  H      -5.121310     -5.832314      1.422801
  H      -4.960489     -7.495579      2.056333
  H      -1.969177     -4.134481      0.590879
  H      -3.680807     -4.520852      0.353786
  H      -1.635066     -5.755413      2.248724
  H      -2.637351     -6.599654      1.034185
  C      -3.411429     -1.774640      0.277278
  C      -3.158951     -2.040375      1.764198
  C      -1.813205     -1.423905      2.257304
  C      -0.593013     -2.214759      1.880403
  C      -0.182243     -3.293957      2.680656
  C       0.911067     -4.079508      2.325536
  C       1.651396     -3.806199      1.166837
  C       2.846280     -4.660056      0.794918
  C       3.746726     -5.003503      1.962009
  C       4.264860     -3.991085      2.784044
  C       5.098449     -4.298888      3.859227
  C       5.429650     -5.628772      4.136521
  C       4.917151     -6.644287      3.328386
  C       4.081199     -6.332081      2.251855
  C       1.257591     -2.719593      0.376977
  C       0.150246     -1.940520      0.724737
  C      -7.819897     -4.911373      5.360341
  C      -6.978207     -4.062212      4.403502
  C      -7.820324     -3.500297      3.226865
  C      -8.898835     -2.554722      3.678761
  C     -10.251794     -2.924878      3.679903
  C     -11.238073     -2.054960      4.142097
  C     -10.904725     -0.780062      4.620150
  C     -11.978177      0.160314      5.125909
  C     -12.765770     -0.403006      6.289921
  C     -14.145822     -0.617546      6.193921
  C     -14.867135     -1.145568      7.268955
  C     -14.213397     -1.466703      8.459285
  C     -12.834487     -1.257607      8.566365
  C     -12.119037     -0.733373      7.490477
  C      -9.554756     -0.408457      4.621827
  C      -8.567319     -1.279494      4.158436
  C      -3.271668     -5.775178      7.518429
  C      -2.669254     -4.680076      6.630330
  C      -1.268570     -4.193374      7.110025
  C      -0.131185     -5.172204      6.987210
  C       0.021629     -6.245896      7.876743
  C       1.046143     -7.179352      7.707381
  C       1.961314     -7.068750      6.653157
  C       3.070086     -8.074134      6.477420
  C       4.448947     -7.615289      6.921249
  C       5.573342     -8.366182      6.545640
  C       6.857437     -7.976767      6.924623
  C       7.041451     -6.822617      7.692873
  C       5.929700     -6.072249      8.078417
  C       4.644059     -6.466322      7.695589
  C       1.836527     -5.974077      5.785611
  C       0.811205     -5.045065      5.955148
  H      -4.373176     -2.203937     -0.038531
  H      -2.621594     -2.189381     -0.364792
  H      -3.451055     -0.690280      0.101600
  H      -3.944096     -1.504286      2.319384
  H      -1.740828     -0.393874      1.872924
  H      -1.876683     -1.364426      3.354178
  H      -0.742606     -3.519419      3.590736
  H       1.214701     -4.907253      2.970178
  H       3.428852     -4.133455      0.020893
  H       2.500285     -5.598172      0.328964
  H       3.998986     -2.950814      2.581965
  H       5.488417     -3.497838      4.490120
  H       6.069300     -5.873431      4.985420
  H       5.163062     -7.685918      3.543402
  H       3.678727     -7.132081      1.625049
  H       1.831460     -2.473327     -0.520292
  H      -0.132215     -1.094345      0.093272
  H      -7.194661     -5.296784      6.179031
  H      -8.626537     -4.305854      5.796481
  H      -8.286816     -5.766611      4.848443
  H      -6.612489     -3.192469      4.967947
  H      -7.118863     -2.980003      2.555076
  H      -8.266419     -4.332536      2.658677
  H     -10.533055     -3.914950      3.311759
  H     -12.284191     -2.371357      4.140289
  H     -11.504662      1.108763      5.425978
  H     -12.677254      0.402175      4.309168
  H     -14.661210     -0.366127      5.263557
  H     -15.942771     -1.306547      7.173921
  H     -14.773392     -1.879003      9.300424
  H     -12.314850     -1.506110      9.493819
  H     -11.040027     -0.583130      7.575576
  H      -9.273400      0.581140      4.990832
  H      -7.520084     -0.965623      4.172420
  H      -4.296174     -5.996384      7.185727
  H      -2.693667     -6.709338      7.496253
  H      -3.312809     -5.438565      8.564781
  H      -3.314480     -3.795116      6.745666
  H      -1.028767     -3.288740      6.531191
  H      -1.381528     -3.884229      8.162733
  H      -0.668545     -6.354690      8.715921
  H       1.140839     -8.010510      8.411169
  H       3.137003     -8.364159      5.415592
  H       2.813041     -8.994853      7.027944
  H       5.436551     -9.263842      5.936596
  H       7.719255     -8.570881      6.614449
  H       8.045562     -6.511087      7.985552
  H       6.060897     -5.168954      8.677396
  H       3.782541     -5.864644      7.989828
  H       2.557207     -5.843050      4.973881
  H       0.734960     -4.197928      5.270223
  N      -4.231357     -2.384890      4.776131
  N      -4.445605     -1.366073      5.269995
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632481973757
  N      -3.254672     -3.459423      2.154402
  C      -2.887305     -4.435136      1.129828
  C      -2.624718     -5.781647      1.782206
  N      -3.612772     -6.037087      2.860646
  C      -4.946972     -6.427182      2.337344
  C      -6.025569     -6.093445      3.360001
  N      -5.785358     -4.757244      3.916453
  Mo     -3.918271     -4.103650      3.908705
  N      -2.718091     -5.011847      5.207156
  C      -2.107260     -6.273543      4.776933
  C      -3.084264     -7.000584      3.861106
  H      -1.862856     -6.926508      5.628126
  H      -1.150745     -6.095164      4.254798
  H      -3.935538     -7.359317      4.455838
  H      -2.620389     -7.866454      3.353347
  H      -7.003194     -6.155126      2.849222
  H      -6.049801     -6.862422      4.157666
  H      -5.120130     -5.835427      1.427484
  H      -4.959362     -7.497956      2.062927
  H      -1.967788     -4.137060      0.597340
  H      -3.679317     -4.523473      0.359384
  H      -1.634651     -5.757173      2.256204
  H      -2.636352     -6.601812      1.041471
  C      -3.412162     -1.778237      0.281098
  C      -3.159900     -2.042328      1.768329
  C      -1.814724     -1.424117      2.260731
  C      -0.594129     -2.214071      1.883200
  C      -0.182441     -3.293269      2.682979
  C       0.911044     -4.078115      2.327004
  C       1.650660     -3.804259      1.167964
  C       2.845391     -4.657962      0.795374
  C       3.747353     -5.000418      1.961711
  C       4.264295     -3.987315      2.783673
  C       5.099938     -4.293850      3.857637
  C       5.434479     -5.623120      4.133773
  C       4.923149     -6.639324      3.325766
  C       4.085102     -6.328404      2.250463
  C       1.255940     -2.717692      0.378577
  C       0.148404     -1.939195      0.727241
  C      -7.823360     -4.911786      5.360766
  C      -6.979767     -4.062879      4.405338
  C      -7.819743     -3.500522      3.227383
  C      -8.898597     -2.554623      3.677799
  C     -10.251737     -2.924057      3.676233
  C     -11.238379     -2.053896      4.137198
  C     -10.905209     -0.779507      4.616720
  C     -11.979136      0.160924      5.121180
  C     -12.769104     -0.402349      6.283666
  C     -14.150490     -0.608186      6.187898
  C     -14.874300     -1.135333      7.261686
  C     -14.221731     -1.464401      8.450484
  C     -12.841476     -1.264141      8.557271
  C     -12.123554     -0.740729      7.482632
  C      -9.555047     -0.408601      4.621058
  C      -8.567234     -1.279864      4.158879
  C      -3.267704     -5.769558      7.526765
  C      -2.665770     -4.676782      6.635418
  C      -1.263408     -4.191527      7.111195
  C      -0.127624     -5.172156      6.987385
  C       0.024639     -6.246266      7.876467
  C       1.047893     -7.180916      7.705917
  C       1.962368     -7.071065      6.650993
  C       3.069804     -8.077817      6.474061
  C       4.449792     -7.619642      6.914782
  C       5.573668     -8.368204      6.533386
  C       6.858574     -7.979312      6.910408
  C       7.043848     -6.827882      7.682335
  C       5.932519     -6.079703      8.073561
  C       4.646188     -6.473349      7.692868
  C       1.838134     -5.976021      5.783838
  C       0.814026     -5.045925      5.954540
  H      -4.373528     -2.208307     -0.034774
  H      -2.621760     -2.193039     -0.360236
  H      -3.452378     -0.694037      0.104536
  H      -3.945717     -1.506377      2.322750
  H      -1.743688     -0.394218      1.875791
  H      -1.877717     -1.364221      3.357601
  H      -0.742022     -3.519521      3.593324
  H       1.215469     -4.905993      2.971088
  H       3.427179     -4.131564      0.020596
  H       2.499325     -5.596388      0.330071
  H       3.995897     -2.947513      2.582578
  H       5.488797     -3.492251      4.488525
  H       6.075646     -5.866900      4.981776
  H       5.171740     -7.680487      3.539940
  H       3.683474     -7.128995      1.623866
  H       1.829117     -2.470919     -0.518994
  H      -0.134909     -1.093052      0.096108
  H      -7.199862     -5.296508      6.181091
  H      -8.631185     -4.306298      5.794752
  H      -8.288768     -5.767469      4.848269
  H      -6.614735     -3.193278      4.970456
  H      -7.117043     -2.980326      2.556808
  H      -8.265255     -4.332496      2.658329
  H     -10.532864     -3.913749      3.306967
  H     -12.284666     -2.369715      4.133262
  H     -11.505816      1.109126      5.422448
  H     -12.676793      0.403561      4.303449
  H     -14.664914     -0.350670      5.258667
  H     -15.950945     -1.289537      7.166836
  H     -14.783657     -1.876134      9.290614
  H     -12.322724     -1.518969      9.483506
  H     -11.043567     -0.597515      7.567386
  H      -9.273846      0.580603      4.991235
  H      -7.519860     -0.966551      4.174888
  H      -4.293664     -5.989308      7.197660
  H      -2.691647     -6.704919      7.504151
  H      -3.304880     -5.431418      8.572786
  H      -3.309520     -3.790749      6.750658
  H      -1.023323     -3.288136      6.530540
  H      -1.373685     -3.880491      8.163646
  H      -0.664906     -6.354581      8.716222
  H       1.142129     -8.012411      8.409375
  H       3.134139     -8.369338      5.412519
  H       2.812864     -8.997524      7.026359
  H       5.435962     -9.263668      5.921317
  H       7.719942     -8.571610      6.595545
  H       8.048502     -6.516632      7.973435
  H       6.064705     -5.178454      8.675400
  H       3.785178     -5.873261      7.991778
  H       2.558299     -5.845720      4.971541
  H       0.738116     -4.198663      5.269721
  N      -4.233390     -2.385320      4.780317
  N      -4.448767     -1.366474      5.273634
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632482971672
  N      -3.253556     -3.461299      2.157459
  C      -2.886814     -4.437634      1.133272
  C      -2.625367     -5.784057      1.786274
  N      -3.614169     -6.038361      2.864324
  C      -4.948128     -6.428337      2.340400
  C      -6.027357     -6.093256      3.361954
  N      -5.786661     -4.756941      3.917907
  Mo     -3.919036     -4.104490      3.911412
  N      -2.718662     -5.011851      5.210266
  C      -2.109015     -6.274522      4.781022
  C      -3.086650     -7.001360      3.865765
  H      -1.865735     -6.927116      5.632853
  H      -1.152137     -6.097618      4.259095
  H      -3.938311     -7.358612      4.460859
  H      -2.623654     -7.868249      3.358927
  H      -7.004590     -6.154456      2.850347
  H      -6.052833     -6.861784      4.160013
  H      -5.120315     -5.837363      1.429848
  H      -4.960752     -7.499358      2.066986
  H      -1.966940     -4.140576      0.600799
  H      -3.678784     -4.525687      0.362765
  H      -1.635479     -5.760156      2.260693
  H      -2.637253     -6.604478      1.045832
  C      -3.412338     -1.782176      0.282482
  C      -3.159859     -2.044509      1.769976
  C      -1.815083     -1.424680      2.261463
  C      -0.593896     -2.213726      1.883949
  C      -0.181198     -3.292235      2.684125
  C       0.912624     -4.076523      2.328085
  C       1.651774     -3.802727      1.168719
  C       2.846512     -4.656304      0.796028
  C       3.748482     -4.999561      1.962174
  C       4.263538     -3.987057      2.786109
  C       5.099963     -4.294036      3.859332
  C       5.437145     -5.623176      4.132858
  C       4.927522     -6.638778      3.323053
  C       4.088734     -6.327433      2.248408
  C       1.256194     -2.716688      0.379076
  C       0.148215     -1.938767      0.727777
  C      -7.825609     -4.910368      5.361062
  C      -6.980897     -4.061853      4.406245
  C      -7.819748     -3.498774      3.227839
  C      -8.898781     -2.552872      3.677837
  C     -10.252030     -2.921865      3.674280
  C     -11.238921     -2.051903      4.135076
  C     -10.905898     -0.778173      4.616453
  C     -11.980169      0.161873      5.120710
  C     -12.772554     -0.402468      6.281095
  C     -14.155414     -0.598392      6.185784
  C     -14.881758     -1.125611      7.257819
  C     -14.230268     -1.464798      8.444363
  C     -12.848548     -1.274598      8.550631
  C     -12.128116     -0.751050      7.477736
  C      -9.555628     -0.407676      4.622682
  C      -8.567553     -1.278719      4.160641
  C      -3.264663     -5.765359      7.532100
  C      -2.663021     -4.674708      6.637908
  C      -1.259217     -4.190593      7.110421
  C      -0.124562     -5.172536      6.985928
  C       0.027048     -6.247172      7.874430
  C       1.049778     -7.182327      7.703410
  C       1.964367     -7.072425      6.648620
  C       3.071655     -8.079334      6.471328
  C       4.451752     -7.620916      6.911086
  C       5.575677     -8.368799      6.528702
  C       6.860684     -7.979505      6.905069
  C       7.045961     -6.828281      7.677283
  C       5.934485     -6.080787      8.069552
  C       4.648118     -6.474916      7.689611
  C       1.840751     -5.976915      5.781935
  C       0.817175     -5.046355      5.953138
  H      -4.373698     -2.212646     -0.032866
  H      -2.621914     -2.197611     -0.358413
  H      -3.452683     -0.698161      0.104796
  H      -3.946031     -1.508465      2.323818
  H      -1.745272     -0.395002      1.875718
  H      -1.877723     -1.363996      3.358313
  H      -0.740272     -3.518706      3.594701
  H       1.217701     -4.904129      2.972188
  H       3.428670     -4.129479      0.021785
  H       2.500585     -5.594381      0.329906
  H       3.993094     -2.947381      2.587151
  H       5.487203     -3.492887      4.491793
  H       6.078904     -5.867390      4.980283
  H       5.178159     -7.679857      3.535277
  H       3.688440     -7.127671      1.620501
  H       1.828829     -2.469908     -0.518842
  H      -0.135920     -1.093147      0.096308
  H      -7.202997     -5.294755      6.182212
  H      -8.633887     -4.304696      5.793933
  H      -8.290436     -5.766259      4.848404
  H      -6.615669     -3.192619      4.971797
  H      -7.116388     -2.978546      2.557984
  H      -8.265002     -4.330465      2.658153
  H     -10.533040     -3.911075      3.303635
  H     -12.285312     -2.367359      4.129563
  H     -11.506950      1.109447      5.424225
  H     -12.676380      0.406257      4.302258
  H     -14.668952     -0.333106      5.258249
  H     -15.959515     -1.272076      7.163325
  H     -14.794155     -1.876718      9.283088
  H     -12.330613     -1.537474      9.475074
  H     -11.047066     -0.615810      7.561933
  H      -9.274558      0.581026      4.994305
  H      -7.520109     -0.965728      4.178112
  H      -4.291827     -5.983902      7.206026
  H      -2.690306     -6.701775      7.509391
  H      -3.298582     -5.425731      8.577768
  H      -3.305512     -3.787764      6.753005
  H      -1.018925     -3.288197      6.528324
  H      -1.367359     -3.878043      8.162660
  H      -0.662502     -6.355554      8.714165
  H       1.143455     -8.014272      8.406419
  H       3.135237     -8.371007      5.409781
  H       2.815102     -8.998927      7.023993
  H       5.438078     -9.264106      5.916379
  H       7.722051     -8.571322      6.589305
  H       8.050653     -6.516593      7.967769
  H       6.066648     -5.179677      8.671604
  H       3.787094     -5.875282      7.989451
  H       2.561022     -5.846711      4.969726
  H       0.741650     -4.198793      5.268640
  N      -4.233953     -2.385636      4.782488
  N      -4.449711     -1.366645      5.275313
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5655510-MXJ3/orca E -6511.632484654258
  N      -3.252061     -3.461877      2.160882
  C      -2.885724     -4.438644      1.136975
  C      -2.624680     -5.784853      1.790520
  N      -3.613959     -6.038536      2.868297
  C      -4.947778     -6.428466      2.344038
  C      -6.027398     -6.092342      3.364812
  N      -5.786529     -4.755758      3.920005
  Mo     -3.918482     -4.104268      3.914707
  N      -2.717980     -5.011075      5.213810
  C      -2.109015     -6.274335      4.785210
  C      -3.087028     -7.001135      3.870378
  H      -1.866295     -6.926663      5.637420
  H      -1.151982     -6.098226      4.263331
  H      -3.938881     -7.357468      4.465764
  H      -2.624596     -7.868700      3.364172
  H      -7.004389     -6.153542      2.852720
  H      -6.053516     -6.860347      4.163358
  H      -5.119286     -5.838153      1.432936
  H      -4.960657     -7.499697      2.071465
  H      -1.965786     -4.142124      0.604288
  H      -3.677842     -4.526696      0.366630
  H      -1.634957     -5.760919      2.265298
  H      -2.636390     -6.605546      1.050383
  C      -3.414329     -1.784517      0.284666
  C      -3.159940     -2.045334      1.772098
  C      -1.815094     -1.423950      2.261513
  C      -0.593671     -2.212554      1.883921
  C      -0.180005     -3.290041      2.684944
  C       0.913711     -4.074408      2.328900
  C       1.651986     -3.801627      1.168751
  C       2.846350     -4.655618      0.796070
  C       3.748450     -4.999404      1.962005
  C       4.262561     -3.987336      2.787115
  C       5.099693     -4.294668      3.859677
  C       5.438392     -5.623754      4.131570
  C       4.929445     -6.638920      3.320832
  C       4.090112     -6.327245      2.246667
  C       1.255569     -2.716468      0.378308
  C       0.147534     -1.938553      0.726962
  C      -7.825464     -4.908102      5.363357
  C      -6.980689     -4.060240      4.407998
  C      -7.819441     -3.497970      3.229150
  C      -8.898981     -2.552304      3.678395
  C     -10.252143     -2.921587      3.673623
  C     -11.239623     -2.051906      4.133663
  C     -10.907304     -0.778175      4.615541
  C     -11.982293      0.161494      5.118767
  C     -12.777206     -0.403386      6.277219
  C     -14.161506     -0.589166      6.182547
  C     -14.890433     -1.115881      7.253070
  C     -14.240109     -1.464832      8.437421
  C     -12.856953     -1.284932      8.542986
  C     -12.133962     -0.761829      7.471595
  C      -9.557116     -0.407390      4.622977
  C      -8.568440     -1.278127      4.161626
  C      -3.261636     -5.761909      7.537030
  C      -2.660147     -4.672621      6.641041
  C      -1.255283     -4.189401      7.111369
  C      -0.121339     -5.172095      6.985490
  C       0.029950     -6.247751      7.872753
  C       1.052157     -7.183260      7.700461
  C       1.966521     -7.072669      6.645606
  C       3.073382     -8.079797      6.466748
  C       4.453711     -7.622698      6.906936
  C       5.576958     -8.371892      6.525187
  C       6.862258     -7.983771      6.901780
  C       7.048492     -6.832395      7.673537
  C       5.937625     -6.083663      8.065265
  C       4.650965     -6.476728      7.685227
  C       1.843310     -5.976111      5.780111
  C       0.820275     -5.045215      5.952629
  H      -4.376072     -2.215399     -0.028962
  H      -2.624717     -2.200550     -0.356838
  H      -3.455018     -0.700680      0.105985
  H      -3.945895     -1.509372      2.326328
  H      -1.746438     -0.394688      1.874445
  H      -1.876724     -1.361923      3.358354
  H      -0.738333     -3.515860      3.596124
  H       1.219336     -4.901441      2.973450
  H       3.428835     -4.129104      0.021836
  H       2.500064     -5.593517      0.329813
  H       3.990801     -2.947733      2.589631
  H       5.486078     -3.493834      4.493063
  H       6.080704     -5.868258      4.978490
  H       5.180980     -7.679999      3.532043
  H       3.690326     -7.127281      1.618185
  H       1.827432     -2.470391     -0.520297
  H      -0.137377     -1.093762      0.094733
  H      -7.202979     -5.291333      6.185148
  H      -8.634183     -4.302336      5.795269
  H      -8.289703     -5.764760      4.851460
  H      -6.615377     -3.190734      4.973061
  H      -7.116120     -2.977950      2.559092
  H      -8.264232     -4.330197      2.659876
  H     -10.532616     -3.910801      3.302581
  H     -12.285952     -2.367549      4.127149
  H     -11.509505      1.108748      5.424071
  H     -12.676914      0.406957      4.299276
  H     -14.674109     -0.316401      5.256664
  H     -15.969279     -1.254436      7.159069
  H     -14.806001     -1.876491      9.274924
  H     -12.339901     -1.555602      9.465673
  H     -11.051868     -0.634770      7.555051
  H      -9.276601      0.581321      4.995001
  H      -7.521096     -0.964854      4.179958
  H      -4.289549     -5.979727      7.212882
  H      -2.688369     -6.698999      7.514332
  H      -3.293553     -5.421284      8.582455
  H      -3.301801     -3.785098      6.756142
  H      -1.015030     -3.287327      6.528784
  H      -1.361722     -3.876511      8.163686
  H      -0.659445     -6.356732      8.712529
  H       1.145437     -8.016153      8.402405
  H       3.136619     -8.369665      5.404665
  H       2.816685     -9.000223      7.017936
  H       5.438695     -9.267320      5.913200
  H       7.723058     -8.576674      6.586503
  H       8.053418     -6.521506      7.964062
  H       6.070532     -5.182451      8.667000
  H       3.790463     -5.876211      7.984784
  H       2.563389     -5.845611      4.967780
  H       0.744808     -4.196954      5.268985
  N      -4.233260     -2.385160      4.785705
  N      -4.449433     -1.366154      5.278291
