93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.472716108216
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  H      -5.127105     -2.231819      4.781310
  H      -4.086095     -2.781022      5.905476
  H      -5.584671     -3.408644      5.808340
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.508736463751
  N      -3.330899     -3.586419      2.187568
  C      -2.867827     -4.549168      1.190134
  C      -2.545350     -5.937265      1.798148
  N      -3.576681     -6.323196      2.782977
  C      -4.811243     -6.819298      2.132991
  C      -6.041019     -6.547315      3.014797
  N      -5.968929     -5.182506      3.535244
  Mo     -4.117465     -4.499159      3.825178
  N      -3.162719     -5.396985      5.451007
  C      -2.374228     -6.514352      4.967854
  C      -3.073981     -7.246510      3.809232
  H      -2.193794     -7.274787      5.752001
  H      -1.361623     -6.191440      4.633785
  H      -3.940493     -7.767771      4.233504
  H      -2.391892     -7.996451      3.384347
  H      -6.941251     -6.706560      2.402560
  H      -6.077428     -7.284845      3.840966
  H      -4.937553     -6.244015      1.210805
  H      -4.738557     -7.887724      1.888430
  H      -1.983100     -4.196086      0.647239
  H      -3.669791     -4.666508      0.445303
  H      -1.585735     -5.882883      2.329641
  H      -2.452017     -6.686561      0.997536
  C      -0.373654     -3.419757      3.785407
  N      -1.766881     -3.005180      3.911379
  C      -2.456906     -2.536712      2.642804
  C      -1.518613     -1.875765      1.619066
  C      -2.248843     -1.290629      0.429874
  C      -3.405567     -0.522644      0.581901
  C      -4.022777      0.055541     -0.522451
  C      -3.488724     -0.118150     -1.795138
  C      -2.339218     -0.882346     -1.958545
  C      -1.727653     -1.464877     -0.853491
  C      -6.678374     -6.171916      6.656721
  N      -6.285328     -4.987109      5.902504
  C      -6.927078     -4.786529      4.559126
  C      -8.337663     -5.355695      4.427630
  C      -9.341962     -4.687978      5.341117
  C     -10.668714     -5.129360      5.301201
  C     -11.638258     -4.546091      6.105500
  C     -11.295136     -3.509933      6.970460
  C      -9.978817     -3.069052      7.024223
  C      -9.005298     -3.652229      6.214630
  C      -3.907895     -4.656710      8.606422
  N      -3.618572     -3.964459      7.360622
  C      -2.561856     -4.497547      6.465253
  C      -1.355931     -5.044475      7.232280
  C      -0.667269     -4.013391      8.102333
  C      -0.029376     -4.432587      9.273418
  C       0.666918     -3.536112     10.075199
  C       0.734823     -2.193499      9.718341
  C       0.099742     -1.761428      8.559831
  C      -0.593370     -2.662526      7.755075
  H      -0.186870     -4.147471      2.977787
  H      -0.057111     -3.873431      4.731534
  H       0.265609     -2.548354      3.614538
  H      -2.342038     -3.863015      3.935845
  H      -3.112631     -1.728686      3.000744
  H      -0.753906     -2.578524      1.269365
  H      -0.996553     -1.071850      2.158306
  H      -3.827470     -0.372121      1.576350
  H      -4.917158      0.651968     -0.376912
  H      -3.965550      0.346624     -2.650651
  H      -1.909307     -1.021247     -2.944299
  H      -0.822894     -2.051906     -0.982109
  H      -6.078968     -6.207465      7.572335
  H      -7.729629     -6.106895      6.951912
  H      -6.525287     -7.120758      6.116613
  H      -5.335267     -5.137307      5.527055
  H      -7.034482     -3.692007      4.457293
  H      -8.632539     -5.200497      3.381006
  H      -8.347434     -6.437819      4.607287
  H     -10.933587     -5.935868      4.624217
  H     -12.662088     -4.899802      6.055962
  H     -12.046606     -3.049369      7.601528
  H      -9.690427     -2.267079      7.696095
  H      -7.967434     -3.303006      6.286649
  H      -3.132304     -4.467298      9.356430
  H      -4.012359     -5.751181      8.493715
  H      -4.860926     -4.255829      8.982086
  H      -4.414574     -4.172839      6.784074
  H      -2.223408     -3.626025      5.921671
  H      -0.622266     -5.420387      6.502013
  H      -1.637965     -5.907736      7.852100
  H      -0.079893     -5.482112      9.549222
  H       1.158872     -3.890137     10.974397
  H       1.279353     -1.486982     10.334433
  H       0.140868     -0.718203      8.264119
  H      -1.081027     -2.298435      6.848000
  N      -4.857325     -2.934823      5.108668
  H      -5.182541     -2.120404      4.578111
  H      -4.152308     -2.578666      5.765354
  H      -5.652592     -3.231600      5.690904
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.527607516084
  N      -3.337608     -3.563663      2.170475
  C      -2.872910     -4.539625      1.171617
  C      -2.529577     -5.910140      1.790253
  N      -3.559856     -6.295140      2.794543
  C      -4.804073     -6.806127      2.154955
  C      -6.019986     -6.537209      3.045905
  N      -5.954610     -5.161613      3.551628
  Mo     -4.105187     -4.459915      3.823825
  N      -3.142288     -5.340865      5.448459
  C      -2.345827     -6.474400      4.976485
  C      -3.047537     -7.214034      3.837066
  H      -2.170917     -7.226705      5.768050
  H      -1.336094     -6.156801      4.644829
  H      -3.917065     -7.731833      4.266631
  H      -2.369782     -7.971360      3.411792
  H      -6.926501     -6.706993      2.442171
  H      -6.046674     -7.266312      3.878675
  H      -4.939803     -6.242266      1.222715
  H      -4.721792     -7.878185      1.919003
  H      -1.996626     -4.180494      0.614926
  H      -3.679567     -4.675701      0.431713
  H      -1.565673     -5.844708      2.315925
  H      -2.436751     -6.673516      0.998733
  C      -0.339681     -3.318814      3.743960
  N      -1.745469     -2.921955      3.870315
  C      -2.463668     -2.485488      2.597850
  C      -1.543601     -1.842378      1.554097
  C      -2.282044     -1.291525      0.352760
  C      -3.446059     -0.521085      0.485418
  C      -4.073483      0.021761     -0.636892
  C      -3.543869     -0.190615     -1.911500
  C      -2.387023     -0.956973     -2.056640
  C      -1.765033     -1.503143     -0.932142
  C      -6.701566     -6.147879      6.706799
  N      -6.303720     -4.964357      5.940934
  C      -6.932321     -4.768132      4.578965
  C      -8.331794     -5.350548      4.431151
  C      -9.364422     -4.703059      5.337573
  C     -10.689866     -5.158620      5.258447
  C     -11.690355     -4.599231      6.050947
  C     -11.381565     -3.572550      6.947050
  C     -10.067483     -3.118278      7.044209
  C      -9.063237     -3.676646      6.246386
  C      -3.899080     -4.646858      8.620073
  N      -3.587244     -3.917592      7.390647
  C      -2.527367     -4.461936      6.489373
  C      -1.352707     -5.065536      7.259746
  C      -0.640418     -4.080081      8.164718
  C      -0.039194     -4.551307      9.340737
  C       0.678376     -3.696410     10.177624
  C       0.804788     -2.344645      9.851680
  C       0.206508     -1.861482      8.687375
  C      -0.507746     -2.720913      7.848947
  H      -0.137575     -4.060010      2.948656
  H      -0.008753     -3.746962      4.699883
  H       0.278425     -2.433277      3.552694
  H      -2.291860     -3.794771      3.917644
  H      -3.128844     -1.678570      2.949603
  H      -0.774704     -2.550013      1.214024
  H      -1.019137     -1.022491      2.070998
  H      -3.866757     -0.339034      1.476133
  H      -4.975222      0.621742     -0.507668
  H      -4.029938      0.245614     -2.784635
  H      -1.960233     -1.126592     -3.045897
  H      -0.854037     -2.094447     -1.048687
  H      -6.113873     -6.172183      7.633238
  H      -7.759596     -6.079204      6.987576
  H      -6.540243     -7.104343      6.179068
  H      -5.340510     -5.118087      5.586445
  H      -7.055363     -3.677646      4.466458
  H      -8.614604     -5.195289      3.377670
  H      -8.336401     -6.437331      4.602829
  H     -10.933022     -5.959479      4.556826
  H     -12.714354     -4.965299      5.968250
  H     -12.159825     -3.131579      7.570513
  H      -9.807582     -2.324557      7.746001
  H      -8.034192     -3.322576      6.365271
  H      -3.115744     -4.505423      9.376306
  H      -4.044495     -5.735657      8.477571
  H      -4.840965     -4.221850      9.002836
  H      -4.416582     -4.067289      6.818573
  H      -2.145899     -3.580090      5.962594
  H      -0.620551     -5.452484      6.532972
  H      -1.677895     -5.932076      7.855406
  H      -0.135422     -5.609107      9.595934
  H       1.141330     -4.089765     11.083401
  H       1.366547     -1.670238     10.498629
  H       0.294368     -0.808081      8.417666
  H      -0.964658     -2.318326      6.943007
  N      -4.819770     -2.810456      5.073227
  H      -5.139457     -2.010791      4.511091
  H      -4.102943     -2.435192      5.712425
  H      -5.614469     -3.078403      5.682171
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.540349437846
  N      -3.344247     -3.548405      2.163544
  C      -2.875411     -4.530529      1.164734
  C      -2.511054     -5.884621      1.792415
  N      -3.538961     -6.271256      2.808139
  C      -4.787361     -6.795758      2.175637
  C      -5.993325     -6.533194      3.073304
  N      -5.935986     -5.149877      3.565644
  Mo     -4.094977     -4.431186      3.826276
  N      -3.129256     -5.292740      5.437722
  C      -2.318933     -6.434273      4.981328
  C      -3.019677     -7.187031      3.860216
  H      -2.145795     -7.172734      5.784654
  H      -1.312165     -6.114431      4.651514
  H      -3.890412     -7.704118      4.289531
  H      -2.345914     -7.947237      3.432214
  H      -6.903860     -6.712038      2.477014
  H      -6.012544     -7.254902      3.911984
  H      -4.928641     -6.242485      1.236890
  H      -4.691889     -7.868591      1.945261
  H      -2.008875     -4.161594      0.598259
  H      -3.683802     -4.682086      0.429321
  H      -1.546534     -5.808882      2.316406
  H      -2.416166     -6.660052      1.012194
  C      -0.310449     -3.211026      3.711676
  N      -1.728097     -2.841657      3.837849
  C      -2.474454     -2.441144      2.563160
  C      -1.572032     -1.816122      1.499770
  C      -2.319010     -1.302715      0.288155
  C      -3.488191     -0.534855      0.403618
  C      -4.127093     -0.030848     -0.731433
  C      -3.605209     -0.280827     -2.004137
  C      -2.442997     -1.044532     -2.132842
  C      -1.809334     -1.550767     -0.994569
  C      -6.735425     -6.125974      6.730818
  N      -6.315236     -4.947226      5.964266
  C      -6.924470     -4.753998      4.591509
  C      -8.318617     -5.338827      4.428912
  C      -9.358897     -4.700152      5.333120
  C     -10.687981     -5.143030      5.228408
  C     -11.696109     -4.590353      6.018441
  C     -11.391645     -3.583513      6.939938
  C     -10.073281     -3.144212      7.065031
  C      -9.062150     -3.695668      6.269368
  C      -3.865308     -4.715417      8.623418
  N      -3.579850     -3.921659      7.420315
  C      -2.517816     -4.431681      6.503042
  C      -1.355618     -5.067278      7.263389
  C      -0.642070     -4.122024      8.209418
  C      -0.063719     -4.641939      9.377527
  C       0.654243     -3.824925     10.253418
  C       0.803996     -2.463560      9.975576
  C       0.228682     -1.932349      8.818678
  C      -0.486080     -2.753765      7.942155
  H      -0.090889     -3.962105      2.929575
  H       0.031876     -3.611908      4.676123
  H       0.282990     -2.311884      3.501935
  H      -2.237303     -3.733337      3.908356
  H      -3.150694     -1.640121      2.907818
  H      -0.798675     -2.525705      1.170834
  H      -1.047241     -0.980558      1.992266
  H      -3.905706     -0.322318      1.389882
  H      -5.033255      0.567888     -0.617592
  H      -4.100751      0.123095     -2.889038
  H      -2.022717     -1.243666     -3.120868
  H      -0.895044     -2.141733     -1.100101
  H      -6.167285     -6.146419      7.669676
  H      -7.799290     -6.044990      6.988771
  H      -6.571402     -7.088358      6.213597
  H      -5.344856     -5.112029      5.645667
  H      -7.050797     -3.665193      4.470439
  H      -8.597459     -5.178043      3.374010
  H      -8.326051     -6.427958      4.592952
  H     -10.931355     -5.928565      4.507418
  H     -12.723156     -4.946391      5.914478
  H     -12.176776     -3.149175      7.561839
  H      -9.818928     -2.368617      7.790599
  H      -8.031384     -3.361036      6.419393
  H      -3.070639     -4.597759      9.372411
  H      -4.004609     -5.798668      8.436932
  H      -4.806127     -4.318235      9.036241
  H      -4.432061     -4.036619      6.868081
  H      -2.125054     -3.533108      6.001520
  H      -0.619408     -5.438257      6.532834
  H      -1.698064     -5.948907      7.826623
  H      -0.178327     -5.706984      9.598384
  H       1.098471     -4.254508     11.153745
  H       1.365334     -1.819648     10.655344
  H       0.335946     -0.869978      8.589321
  H      -0.925296     -2.313942      7.045205
  N      -4.793102     -2.704610      5.036887
  H      -5.108148     -1.923638      4.448090
  H      -4.070225     -2.313478      5.658007
  H      -5.584386     -2.947957      5.657834
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.549723791896
  N      -3.348700     -3.537200      2.172935
  C      -2.879867     -4.518497      1.170764
  C      -2.497247     -5.861510      1.801625
  N      -3.519835     -6.251777      2.825005
  C      -4.771359     -6.784409      2.199239
  C      -5.967730     -6.530243      3.106675
  N      -5.913972     -5.143406      3.592002
  Mo     -4.082263     -4.412676      3.840389
  N      -3.110015     -5.256956      5.428653
  C      -2.291810     -6.404928      4.983618
  C      -2.995101     -7.168144      3.877689
  H      -2.117358     -7.129083      5.798282
  H      -1.288458     -6.082514      4.650225
  H      -3.865636     -7.685138      4.306572
  H      -2.327464     -7.929460      3.442096
  H      -6.883362     -6.713143      2.519075
  H      -5.979342     -7.249073      3.947694
  H      -4.918726     -6.236812      1.258215
  H      -4.664433     -7.856344      1.968685
  H      -2.023707     -4.139053      0.595648
  H      -3.691234     -4.679208      0.440803
  H      -1.532176     -5.778598      2.323552
  H      -2.402029     -6.645415      1.029979
  C      -0.280081     -3.106375      3.681224
  N      -1.708530     -2.772158      3.814297
  C      -2.484652     -2.405816      2.544288
  C      -1.601247     -1.797044      1.459549
  C      -2.361523     -1.317469      0.243223
  C      -3.533330     -0.553064      0.351285
  C      -4.188997     -0.084217     -0.788777
  C      -3.682428     -0.367594     -2.060658
  C      -2.517324     -1.127937     -2.182349
  C      -1.866705     -1.597931     -1.038414
  C      -6.766704     -6.124481      6.752827
  N      -6.319824     -4.947760      5.993301
  C      -6.907902     -4.746353      4.615353
  C      -8.301486     -5.325928      4.429117
  C      -9.357230     -4.691067      5.317790
  C     -10.687757     -5.117562      5.174354
  C     -11.709390     -4.566341      5.947665
  C     -11.417692     -3.576888      6.891737
  C     -10.097789     -3.155071      7.055868
  C      -9.073620     -3.705391      6.276912
  C      -3.840424     -4.759365      8.624890
  N      -3.561720     -3.923971      7.444115
  C      -2.502629     -4.409628      6.514839
  C      -1.346472     -5.069532      7.264300
  C      -0.631156     -4.158568      8.242012
  C      -0.070172     -4.718196      9.399932
  C       0.647844     -3.934608     10.305589
  C       0.815145     -2.567874     10.068636
  C       0.257566     -1.997453      8.921637
  C      -0.457567     -2.785398      8.015944
  H      -0.045685     -3.862679      2.908790
  H       0.076078     -3.482541      4.650543
  H       0.287759     -2.194491      3.454946
  H      -2.176420     -3.684147      3.908600
  H      -3.170287     -1.612556      2.885552
  H      -0.825187     -2.507413      1.138116
  H      -1.074727     -0.948102      1.927155
  H      -3.941245     -0.313788      1.335606
  H      -5.097468      0.512489     -0.682587
  H      -4.191542      0.006856     -2.950804
  H      -2.109424     -1.353207     -3.169985
  H      -0.951083     -2.187843     -1.139851
  H      -6.218487     -6.147571      7.703412
  H      -7.834599     -6.032694      6.988828
  H      -6.601386     -7.089303      6.240574
  H      -5.342117     -5.124658      5.714287
  H      -7.030493     -3.657245      4.490886
  H      -8.568836     -5.157464      3.372427
  H      -8.315301     -6.416724      4.583093
  H     -10.924069     -5.888995      4.435761
  H     -12.737218     -4.909833      5.813163
  H     -12.214158     -3.144431      7.500440
  H      -9.855460     -2.394713      7.801511
  H      -8.042099     -3.391192      6.462661
  H      -3.038629     -4.668028      9.369290
  H      -3.988085     -5.834641      8.403811
  H      -4.775960     -4.373240      9.058759
  H      -4.429765     -3.997851      6.909606
  H      -2.101033     -3.501811      6.033741
  H      -0.607848     -5.425210      6.529519
  H      -1.699397     -5.962923      7.800604
  H      -0.199091     -5.787333      9.591382
  H       1.077412     -4.393768     11.198474
  H       1.375661     -1.950752     10.773482
  H       0.379581     -0.929802      8.726805
  H      -0.883457     -2.314463      7.128368
  N      -4.758940     -2.620506      5.016924
  H      -5.071433     -1.855775      4.407475
  H      -4.026928     -2.219946      5.618884
  H      -5.544863     -2.842565      5.647530
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.556982145583
  N      -3.347627     -3.532032      2.192528
  C      -2.885864     -4.506939      1.181304
  C      -2.490796     -5.845652      1.807971
  N      -3.506464     -6.240468      2.836476
  C      -4.762234     -6.773027      2.216549
  C      -5.948612     -6.527464      3.136847
  N      -5.891400     -5.141141      3.623324
  Mo     -4.066938     -4.407127      3.860202
  N      -3.084202     -5.243523      5.417715
  C      -2.264160     -6.395671      4.976515
  C      -2.976567     -7.162964      3.881730
  H      -2.085339     -7.108697      5.798874
  H      -1.264806     -6.071168      4.634168
  H      -3.845392     -7.680235      4.312630
  H      -2.317332     -7.924132      3.433493
  H      -6.870594     -6.707758      2.558528
  H      -5.953248     -7.248937      3.975625
  H      -4.916393     -6.224493      1.277565
  H      -4.648929     -7.842957      1.979356
  H      -2.038859     -4.119271      0.598924
  H      -3.702097     -4.668718      0.457168
  H      -1.524058     -5.759950      2.326329
  H      -2.398401     -6.633646      1.040268
  C      -0.245962     -3.021589      3.651596
  N      -1.683137     -2.724955      3.798226
  C      -2.487967     -2.384448      2.539024
  C      -1.623168     -1.788920      1.433278
  C      -2.399505     -1.334338      0.217843
  C      -3.570681     -0.570499      0.327971
  C      -4.246023     -0.128551     -0.810644
  C      -3.760660     -0.440013     -2.083705
  C      -2.595938     -1.199840     -2.207509
  C      -1.925414     -1.641971     -1.064726
  C      -6.800461     -6.138180      6.770530
  N      -6.318928     -4.963995      6.024511
  C      -6.884451     -4.742405      4.645897
  C      -8.282152     -5.305849      4.431933
  C      -9.352320     -4.670279      5.301873
  C     -10.684247     -5.072846      5.114789
  C     -11.717966     -4.517779      5.868045
  C     -11.437616     -3.547709      6.834946
  C     -10.116573     -3.150156      7.041839
  C      -9.080547     -3.705032      6.283233
  C      -3.813588     -4.823013      8.618512
  N      -3.543667     -3.953007      7.459205
  C      -2.485807     -4.405503      6.521825
  C      -1.325347     -5.070867      7.261591
  C      -0.622336     -4.177123      8.263569
  C      -0.068501     -4.757891      9.413929
  C       0.637118     -3.989932     10.341660
  C       0.798823     -2.618208     10.134891
  C       0.248647     -2.027074      8.995307
  C      -0.454384     -2.799349      8.067939
  H      -0.001020     -3.778511      2.883517
  H       0.126487     -3.379192      4.621666
  H       0.298102     -2.098461      3.412791
  H      -2.109735     -3.655255      3.914313
  H      -3.179199     -1.597612      2.881297
  H      -0.847371     -2.500508      1.114511
  H      -1.092196     -0.930994      1.878702
  H      -3.963324     -0.309189      1.312966
  H      -5.154104      0.468174     -0.704294
  H      -4.285640     -0.088454     -2.973559
  H      -2.204922     -1.447061     -3.196370
  H      -1.011022     -2.232935     -1.168657
  H      -6.271536     -6.172171      7.731668
  H      -7.870910     -6.031576      6.986566
  H      -6.639840     -7.103417      6.257756
  H      -5.334713     -5.156042      5.784851
  H      -6.995134     -3.651183      4.524873
  H      -8.534593     -5.124249      3.373944
  H      -8.307082     -6.398247      4.571789
  H     -10.913542     -5.828226      4.358001
  H     -12.746495     -4.842882      5.699942
  H     -12.244168     -3.112444      7.427518
  H      -9.884748     -2.405712      7.806272
  H      -8.048833     -3.415345      6.503236
  H      -3.008577     -4.747673      9.360628
  H      -3.958844     -5.891450      8.366253
  H      -4.747414     -4.455537      9.069872
  H      -4.420331     -3.994648      6.935950
  H      -2.087749     -3.487759      6.057462
  H      -0.579957     -5.402968      6.523382
  H      -1.673662     -5.978271      7.776176
  H      -0.194023     -5.830820      9.583436
  H       1.060311     -4.464662     11.229052
  H       1.348649     -2.013608     10.858256
  H       0.366907     -0.954987      8.825959
  H      -0.875599     -2.311513      7.187057
  N      -4.714088     -2.563612      5.012395
  H      -5.024601     -1.810291      4.389288
  H      -3.969381     -2.161634      5.595681
  H      -5.494881     -2.767271      5.652069
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.562745689659
  N      -3.342551     -3.530601      2.221056
  C      -2.888427     -4.496664      1.199095
  C      -2.485945     -5.834996      1.818983
  N      -3.497177     -6.235353      2.848316
  C      -4.755274     -6.765063      2.229860
  C      -5.934755     -6.529136      3.160559
  N      -5.873356     -5.145397      3.653088
  Mo     -4.055530     -4.410271      3.884374
  N      -3.059641     -5.243251      5.411721
  C      -2.240752     -6.398331      4.973113
  C      -2.963602     -7.165776      3.884782
  H      -2.057045     -7.102491      5.801211
  H      -1.245211     -6.072120      4.620955
  H      -3.830333     -7.683668      4.318386
  H      -2.311679     -7.925750      3.424137
  H      -6.861632     -6.704834      2.588973
  H      -5.933753     -7.256348      3.994437
  H      -4.914859     -6.212023      1.294804
  H      -4.637328     -7.832491      1.983437
  H      -2.047193     -4.103239      0.613143
  H      -3.708135     -4.655531      0.478195
  H      -1.518430     -5.746971      2.335668
  H      -2.394398     -6.624282      1.052523
  C      -0.216475     -2.945851      3.636566
  N      -1.661487     -2.690979      3.795572
  C      -2.489628     -2.370979      2.547941
  C      -1.640738     -1.784403      1.424627
  C      -2.432471     -1.349102      0.212071
  C      -3.602828     -0.585516      0.327629
  C      -4.297510     -0.165137     -0.807208
  C      -3.832940     -0.499461     -2.081878
  C      -2.668806     -1.258883     -2.211016
  C      -1.978672     -1.678732     -1.071926
  C      -6.845395     -6.167005      6.779296
  N      -6.325882     -4.995636      6.051824
  C      -6.865455     -4.746114      4.674103
  C      -8.268278     -5.287879      4.428701
  C      -9.350862     -4.648552      5.278907
  C     -10.683916     -5.022032      5.047404
  C     -11.727253     -4.459383      5.780878
  C     -11.455873     -3.510014      6.770535
  C     -10.134162     -3.141069      7.020111
  C      -9.088547     -3.704454      6.281897
  C      -3.794327     -4.874598      8.615076
  N      -3.524220     -3.981708      7.473988
  C      -2.471529     -4.410167      6.529440
  C      -1.301007     -5.074445      7.255958
  C      -0.606535     -4.187856      8.270129
  C      -0.050262     -4.777191      9.414562
  C       0.646797     -4.014164     10.352391
  C       0.797244     -2.639117     10.161680
  C       0.245080     -2.039716      9.027745
  C      -0.449686     -2.806993      8.090585
  H       0.040729     -3.700175      2.870153
  H       0.171305     -3.288550      4.606097
  H       0.303557     -2.011135      3.389914
  H      -2.046315     -3.636963      3.930825
  H      -3.185846     -1.589388      2.890773
  H      -0.864683     -2.495907      1.107253
  H      -1.106912     -0.919574      1.852399
  H      -3.979479     -0.306699      1.314089
  H      -5.204895      0.431619     -0.697497
  H      -4.373541     -0.166388     -2.969185
  H      -2.294268     -1.523853     -3.201383
  H      -1.065689     -2.270668     -1.180392
  H      -6.336414     -6.216768      7.750492
  H      -7.917655     -6.044300      6.975640
  H      -6.691192     -7.130903      6.262157
  H      -5.336182     -5.201769      5.851740
  H      -6.960579     -3.651973      4.562015
  H      -8.501770     -5.090633      3.369321
  H      -8.306901     -6.381696      4.552526
  H     -10.906964     -5.760215      4.272350
  H     -12.756347     -4.762109      5.579345
  H     -12.270424     -3.068713      7.346975
  H      -9.910539     -2.412873      7.802130
  H      -8.057020     -3.441308      6.532967
  H      -2.986577     -4.817302      9.355495
  H      -3.945267     -5.936385      8.338695
  H      -4.723281     -4.515440      9.081297
  H      -4.405902     -3.985357      6.958956
  H      -2.079261     -3.486221      6.073684
  H      -0.553411     -5.385299      6.510597
  H      -1.637836     -5.993463      7.756826
  H      -0.167948     -5.852543      9.572412
  H       1.071129     -4.495018     11.235607
  H       1.339444     -2.038477     10.893670
  H       0.354831     -0.964902      8.871974
  H      -0.873268     -2.312373      7.214505
  N      -4.673968     -2.527092      5.016115
  H      -4.981807     -1.782523      4.382174
  H      -3.916748     -2.127687      5.583368
  H      -5.451331     -2.712742      5.663201
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.567509978661
  N      -3.331953     -3.533196      2.248160
  C      -2.889769     -4.491102      1.214473
  C      -2.484657     -5.831985      1.825942
  N      -3.491926     -6.235951      2.855809
  C      -4.752838     -6.760211      2.238964
  C      -5.925674     -6.532198      3.179968
  N      -5.857616     -5.152102      3.680594
  Mo     -4.043491     -4.418567      3.906234
  N      -3.029868     -5.253527      5.404767
  C      -2.216504     -6.411473      4.965697
  C      -2.954222     -7.175060      3.882528
  H      -2.027643     -7.110315      5.796478
  H      -1.224679     -6.086395      4.601670
  H      -3.818342     -7.691990      4.321884
  H      -2.310552     -7.934331      3.409366
  H      -6.857505     -6.701950      2.615027
  H      -5.918975     -7.266213      4.007924
  H      -4.918008     -6.200778      1.308974
  H      -4.633772     -7.825258      1.982752
  H      -2.051794     -4.096431      0.625541
  H      -3.713776     -4.643305      0.496937
  H      -1.515858     -5.743001      2.340087
  H      -2.395154     -6.620849      1.058841
  C      -0.185109     -2.880513      3.620409
  N      -1.636418     -2.669734      3.792706
  C      -2.485158     -2.365279      2.557766
  C      -1.651725     -1.784794      1.418220
  C      -2.460308     -1.362723      0.212065
  C      -3.628414     -0.597544      0.338034
  C      -4.343574     -0.193041     -0.789751
  C      -3.902222     -0.545932     -2.067463
  C      -2.740168     -1.306501     -2.206898
  C      -2.029251     -1.710058     -1.074852
  C      -6.886803     -6.198918      6.786763
  N      -6.330316     -5.032790      6.077558
  C      -6.846491     -4.751595      4.702308
  C      -8.255962     -5.267090      4.428019
  C      -9.348186     -4.621283      5.260057
  C     -10.681475     -4.964389      4.987129
  C     -11.732250     -4.392734      5.702493
  C     -11.468542     -3.463694      6.713208
  C     -10.147292     -3.123703      7.002196
  C      -9.094134     -3.697071      6.282891
  C      -3.775359     -4.942256      8.602554
  N      -3.508274     -4.023791      7.483594
  C      -2.457029     -4.421885      6.534352
  C      -1.272500     -5.074498      7.250125
  C      -0.594703     -4.187374      8.275166
  C      -0.034005     -4.777477      9.416748
  C       0.647541     -4.011603     10.363547
  C       0.777646     -2.633064     10.184531
  C       0.221383     -2.032960      9.053174
  C      -0.458122     -2.802951      8.107315
  H       0.085011     -3.629257      2.853071
  H       0.218823     -3.211388      4.587526
  H       0.309463     -1.933604      3.368835
  H      -1.982201     -3.627747      3.946039
  H      -3.183690     -1.586208      2.900952
  H      -0.876300     -2.495777      1.099181
  H      -1.114861     -0.915120      1.831492
  H      -3.986368     -0.304660      1.327355
  H      -5.248920      0.404997     -0.672184
  H      -4.459319     -0.226525     -2.949356
  H      -2.383855     -1.585719     -3.199862
  H      -1.118746     -2.303911     -1.191392
  H      -6.393989     -6.267022      7.765337
  H      -7.959127     -6.057269      6.968345
  H      -6.743722     -7.161164      6.263302
  H      -5.337847     -5.251869      5.911400
  H      -6.923217     -3.654364      4.602516
  H      -8.469101     -5.054555      3.367421
  H      -8.309924     -6.361774      4.536575
  H     -10.898519     -5.685848      4.195121
  H     -12.761192     -4.672339      5.470116
  H     -12.289170     -3.015082      7.274833
  H      -9.930296     -2.410815      7.799784
  H      -8.063904     -3.458914      6.560970
  H      -2.966745     -4.898550      9.343036
  H      -3.922846     -5.997945      8.301220
  H      -4.702776     -4.599314      9.082328
  H      -4.390930     -3.993451      6.971448
  H      -2.078049     -3.489540      6.085463
  H      -0.520658     -5.359570      6.498689
  H      -1.590576     -6.006538      7.738982
  H      -0.136647     -5.855436      9.565764
  H       1.074878     -4.492919     11.244806
  H       1.306899     -2.030158     10.923823
  H       0.315213     -0.955503      8.906706
  H      -0.885618     -2.307708      7.233476
  N      -4.630717     -2.506298      5.021794
  H      -4.935890     -1.768146      4.379760
  H      -3.860109     -2.112480      5.573718
  H      -5.404513     -2.672567      5.676704
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.572759340881
  N      -3.305751     -3.535583      2.285848
  C      -2.879061     -4.483695      1.238075
  C      -2.472092     -5.825743      1.840282
  N      -3.476545     -6.230763      2.870264
  C      -4.739049     -6.749392      2.253103
  C      -5.905127     -6.530598      3.202943
  N      -5.829568     -5.155994      3.715263
  Mo     -4.020512     -4.420999      3.938486
  N      -2.986499     -5.258398      5.402987
  C      -2.181948     -6.422136      4.965301
  C      -2.936141     -7.179737      3.887589
  H      -1.990996     -7.115746      5.799078
  H      -1.192705     -6.101638      4.590176
  H      -3.798909     -7.693579      4.332567
  H      -2.302479     -7.939940      3.401994
  H      -6.841247     -6.692550      2.643309
  H      -5.894219     -7.272919      4.023417
  H      -4.908520     -6.182327      1.328850
  H      -4.618476     -7.811541      1.985753
  H      -2.045566     -4.088343      0.644344
  H      -3.708807     -4.628256      0.525794
  H      -1.502170     -5.736989      2.351804
  H      -2.385607     -6.614364      1.072823
  C      -0.133391     -2.782529      3.603904
  N      -1.594516     -2.631224      3.792815
  C      -2.470902     -2.351737      2.572195
  C      -1.673146     -1.772172      1.403367
  C      -2.516391     -1.380580      0.207792
  C      -3.689439     -0.625863      0.348456
  C      -4.441217     -0.253510     -0.770228
  C      -4.032259     -0.629420     -2.053126
  C      -2.865214     -1.379218     -2.207041
  C      -2.117410     -1.750119     -1.084079
  C      -6.955223     -6.249704      6.788698
  N      -6.345398     -5.086594      6.112262
  C      -6.820531     -4.758022      4.735091
  C      -8.237329     -5.237671      4.414995
  C      -9.342493     -4.582837      5.222143
  C     -10.677370     -4.885446      4.893933
  C     -11.738367     -4.300962      5.584458
  C     -11.483869     -3.398411      6.623126
  C     -10.161767     -3.097435      6.965084
  C      -9.098264     -3.684746      6.271518
  C      -3.759606     -5.011608      8.591271
  N      -3.480543     -4.061812      7.500311
  C      -2.430441     -4.431980      6.547955
  C      -1.236045     -5.079972      7.252403
  C      -0.571110     -4.199053      8.291390
  C      -0.014122     -4.795691      9.431353
  C       0.655080     -4.033255     10.390467
  C       0.776798     -2.652062     10.224723
  C       0.224832     -2.045751      9.094233
  C      -0.443084     -2.812057      8.136979
  H       0.155904     -3.526893      2.838452
  H       0.294133     -3.093346      4.569567
  H       0.325161     -1.817381      3.341833
  H      -1.894296     -3.604763      3.972734
  H      -3.177601     -1.578686      2.912477
  H      -0.892911     -2.474863      1.079361
  H      -1.138387     -0.887911      1.791545
  H      -4.021694     -0.315372      1.342100
  H      -5.349716      0.336930     -0.641758
  H      -4.618253     -0.336187     -2.927965
  H      -2.533969     -1.675873     -3.204209
  H      -1.203765     -2.336467     -1.212004
  H      -6.491250     -6.346122      7.780980
  H      -8.030010     -6.084000      6.942753
  H      -6.822603     -7.207371      6.254361
  H      -5.347920     -5.320978      5.994661
  H      -6.872674     -3.656895      4.655640
  H      -8.418259     -5.002300      3.351801
  H      -8.314759     -6.333851      4.501882
  H     -10.887221     -5.585169      4.079445
  H     -12.768081     -4.549470      5.310524
  H     -12.312804     -2.939469      7.164584
  H      -9.953033     -2.404544      7.783378
  H      -8.068953     -3.478464      6.585552
  H      -2.952253     -4.994922      9.336226
  H      -3.915214     -6.058968      8.257787
  H      -4.683249     -4.677373      9.082936
  H      -4.362164     -3.982465      6.987908
  H      -2.059775     -3.491600      6.108471
  H      -0.480566     -5.341213      6.494762
  H      -1.541347     -6.024675      7.726312
  H      -0.110701     -5.875756      9.570061
  H       1.078934     -4.519389     11.270895
  H       1.296121     -2.051981     10.973692
  H       0.312687     -0.966627      8.957567
  H      -0.867343     -2.312045      7.263975
  N      -4.577540     -2.473018      5.029570
  H      -4.877462     -1.743348      4.375985
  H      -3.794469     -2.084533      5.566536
  H      -5.349816     -2.615455      5.690810
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.577176390521
  N      -3.264319     -3.553258      2.314339
  C      -2.860768     -4.497710      1.255995
  C      -2.469442     -5.844317      1.852814
  N      -3.476799     -6.237368      2.882164
  C      -4.742427     -6.743243      2.264061
  C      -5.901849     -6.521581      3.218674
  N      -5.812103     -5.152000      3.739853
  Mo     -4.000023     -4.425645      3.961538
  N      -2.951573     -5.271147      5.399335
  C      -2.166169     -6.447278      4.967439
  C      -2.942287     -7.195507      3.895639
  H      -1.979823     -7.137415      5.804980
  H      -1.176287     -6.143096      4.581494
  H      -3.808004     -7.697164      4.348363
  H      -2.323114     -7.963329      3.403593
  H      -6.841787     -6.672767      2.662954
  H      -5.892141     -7.269400      4.034039
  H      -4.910263     -6.170323      1.343188
  H      -4.629384     -7.804271      1.990435
  H      -2.025130     -4.113496      0.659657
  H      -3.695329     -4.626942      0.546777
  H      -1.498755     -5.764173      2.362743
  H      -2.391731     -6.634542      1.085814
  C      -0.075516     -2.721153      3.569801
  N      -1.536167     -2.621925      3.781887
  C      -2.433268     -2.362737      2.579702
  C      -1.673006     -1.784860      1.383825
  C      -2.544693     -1.399605      0.212327
  C      -3.711563     -0.643456      0.382980
  C      -4.483885     -0.266698     -0.710733
  C      -4.102817     -0.640914     -1.998366
  C      -2.943875     -1.394387     -2.182430
  C      -2.175675     -1.770042     -1.084548
  C      -7.043945     -6.297010      6.771695
  N      -6.380279     -5.141569      6.136042
  C      -6.807033     -4.761324      4.758947
  C      -8.225205     -5.213221      4.402624
  C      -9.337227     -4.560057      5.198949
  C     -10.662049     -4.851556      4.853853
  C     -11.725258     -4.272641      5.542897
  C     -11.483031     -3.383160      6.592118
  C     -10.171955     -3.089260      6.946440
  C      -9.105844     -3.675133      6.258435
  C      -3.757549     -5.044696      8.564405
  N      -3.465542     -4.087976      7.493746
  C      -2.412785     -4.443137      6.550064
  C      -1.212514     -5.078822      7.254236
  C      -0.563072     -4.193444      8.295469
  C      -0.014400     -4.779673      9.442203
  C       0.639100     -4.008982     10.403013
  C       0.753234     -2.630378     10.231435
  C       0.209843     -2.034585      9.093371
  C      -0.442613     -2.808881      8.135265
  H       0.225580     -3.458467      2.803949
  H       0.373844     -3.014957      4.529691
  H       0.348973     -1.745475      3.298270
  H      -1.799077     -3.596857      3.991323
  H      -3.139435     -1.589107      2.917858
  H      -0.893539     -2.480350      1.044460
  H      -1.136538     -0.896786      1.753847
  H      -4.018265     -0.331717      1.381554
  H      -5.385508      0.327146     -0.558880
  H      -4.703266     -0.343009     -2.853129
  H      -2.634337     -1.688953     -3.183771
  H      -1.266479     -2.356953     -1.234868
  H      -6.611957     -6.423801      7.774937
  H      -8.117371     -6.103408      6.897568
  H      -6.922945     -7.248767      6.223914
  H      -5.384916     -5.394526      6.070193
  H      -6.838109     -3.657963      4.705730
  H      -8.383745     -4.961351      3.341054
  H      -8.310903     -6.308948      4.471303
  H     -10.861793     -5.541826      4.032263
  H     -12.746324     -4.515776      5.260263
  H     -12.314076     -2.927943      7.131231
  H      -9.972785     -2.404985      7.770860
  H      -8.086026     -3.476272      6.578625
  H      -2.954644     -5.037926      9.309561
  H      -3.915250     -6.083236      8.220050
  H      -4.680226     -4.715827      9.058172
  H      -4.338833     -3.976582      6.983020
  H      -2.049212     -3.500882      6.110867
  H      -0.452681     -5.327610      6.498445
  H      -1.508333     -6.026634      7.723300
  H      -0.105715     -5.857833      9.585283
  H       1.056193     -4.486965     11.289412
  H       1.259847     -2.023897     10.981626
  H       0.291662     -0.957753      8.951003
  H      -0.860281     -2.317468      7.256069
  N      -4.518210     -2.439990      5.018863
  H      -4.806164     -1.718705      4.349409
  H      -3.721817     -2.059760      5.541592
  H      -5.291092     -2.546115      5.687223
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.581371273944
  N      -3.218386     -3.543277      2.351201
  C      -2.829167     -4.480779      1.284079
  C      -2.450470     -5.833629      1.873644
  N      -3.462172     -6.219978      2.899119
  C      -4.727393     -6.719288      2.277831
  C      -5.886090     -6.501441      3.233924
  N      -5.791216     -5.137678      3.767691
  Mo     -3.976738     -4.406900      3.990002
  N      -2.907086     -5.263773      5.406190
  C      -2.137700     -6.445896      4.975436
  C      -2.930111     -7.184812      3.907533
  H      -1.953798     -7.137868      5.812333
  H      -1.146794     -6.154310      4.581882
  H      -3.796669     -7.678941      4.366770
  H      -2.319449     -7.955973      3.411116
  H      -6.827194     -6.646261      2.678727
  H      -5.875594     -7.256124      4.043102
  H      -4.894413     -6.139562      1.361142
  H      -4.617560     -7.779281      1.997861
  H      -1.989074     -4.103263      0.688703
  H      -3.666810     -4.596414      0.575721
  H      -1.479919     -5.759594      2.384589
  H      -2.376250     -6.622150      1.104714
  C      -0.026556     -2.615805      3.557168
  N      -1.484919     -2.579170      3.787182
  C      -2.397993     -2.344739      2.601467
  C      -1.682377     -1.765185      1.378342
  C      -2.598659     -1.423299      0.224441
  C      -3.777525     -0.687299      0.411197
  C      -4.602345     -0.366913     -0.672630
  C      -4.262873     -0.778430     -1.965844
  C      -3.090345     -1.509025     -2.165130
  C      -2.268483     -1.827059     -1.077037
  C      -7.119099     -6.349016      6.742384
  N      -6.416477     -5.197553      6.156008
  C      -6.795316     -4.761444      4.783317
  C      -8.213129     -5.173418      4.376501
  C      -9.337838     -4.520041      5.153747
  C     -10.658015     -4.764317      4.743741
  C     -11.733719     -4.177842      5.406987
  C     -11.507716     -3.329374      6.496818
  C     -10.200674     -3.083086      6.917277
  C      -9.122973     -3.674641      6.252479
  C      -3.741952     -5.100458      8.546397
  N      -3.438207     -4.106164      7.511301
  C      -2.384017     -4.439613      6.562286
  C      -1.176170     -5.077706      7.254438
  C      -0.527487     -4.204738      8.311110
  C       0.014802     -4.807908      9.457183
  C       0.668559     -4.048597     10.432571
  C       0.790404     -2.664513     10.275669
  C       0.254434     -2.051732      9.137138
  C      -0.399480     -2.814419      8.165423
  H       0.296157     -3.343014      2.790844
  H       0.445656     -2.887873      4.511695
  H       0.353309     -1.625296      3.279152
  H      -1.714990     -3.553498      4.021800
  H      -3.110081     -1.573268      2.933880
  H      -0.894740     -2.448059      1.028920
  H      -1.158183     -0.857192      1.719940
  H      -4.053905     -0.350235      1.413673
  H      -5.514446      0.209707     -0.508781
  H      -4.907619     -0.527769     -2.813840
  H      -2.813641     -1.833316     -3.171380
  H      -1.352123     -2.400232     -1.239276
  H      -6.715549     -6.506546      7.750891
  H      -8.188329     -6.135509      6.845994
  H      -7.004228     -7.290451      6.175574
  H      -5.426628     -5.458429      6.131781
  H      -6.802637     -3.657615      4.766622
  H      -8.330853     -4.891290      3.317904
  H      -8.318944     -6.268175      4.413320
  H     -10.843988     -5.421376      3.889122
  H     -12.752103     -4.382247      5.071652
  H     -12.348116     -2.868424      7.016378
  H     -10.013160     -2.430801      7.774021
  H      -8.105953     -3.511843      6.621430
  H      -2.939195     -5.129952      9.296433
  H      -3.906759     -6.128529      8.160319
  H      -4.662295     -4.782072      9.054571
  H      -4.303719     -3.951424      6.995881
  H      -2.031097     -3.488860      6.130661
  H      -0.419721     -5.311434      6.489965
  H      -1.464347     -6.036617      7.709231
  H      -0.082241     -5.890485      9.587639
  H       1.080038     -4.540089     11.318284
  H       1.297613     -2.066734     11.036749
  H       0.342938     -0.970632      9.002921
  H      -0.810327     -2.309947      7.285436
  N      -4.475825     -2.411550      5.024241
  H      -4.757491     -1.697594      4.345708
  H      -3.671560     -2.036008      5.538019
  H      -5.246569     -2.490119      5.695067
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.584948068911
  N      -3.174371     -3.573396      2.378778
  C      -2.797973     -4.506416      1.303911
  C      -2.427958     -5.864694      1.888751
  N      -3.441638     -6.246667      2.915151
  C      -4.708900     -6.743393      2.295259
  C      -5.866611     -6.527158      3.254456
  N      -5.768289     -5.166212      3.796971
  Mo     -3.949637     -4.429192      4.010779
  N      -2.855562     -5.292270      5.410206
  C      -2.097281     -6.478911      4.980269
  C      -2.905756     -7.213688      3.920982
  H      -1.913928     -7.172698      5.816085
  H      -1.106056     -6.197940      4.579101
  H      -3.770823     -7.701312      4.390691
  H      -2.302760     -7.988749      3.420701
  H      -6.809056     -6.668345      2.700244
  H      -5.854907     -7.285683      4.060253
  H      -4.877298     -6.159232      1.380931
  H      -4.601755     -7.803260      2.011678
  H      -1.953979     -4.134829      0.708184
  H      -3.639519     -4.611010      0.597329
  H      -1.456154     -5.794284      2.399300
  H      -2.357081     -6.652094      1.118337
  C       0.024874     -2.551081      3.521792
  N      -1.429639     -2.577324      3.777636
  C      -2.366158     -2.362029      2.614434
  C      -1.696264     -1.768189      1.371288
  C      -2.655643     -1.436251      0.253677
  C      -3.834138     -0.712510      0.483413
  C      -4.694561     -0.392888     -0.566759
  C      -4.391941     -0.792381     -1.869188
  C      -3.221236     -1.511586     -2.111707
  C      -2.364061     -1.829890     -1.057176
  C      -7.187344     -6.427625      6.716581
  N      -6.442963     -5.283393      6.172826
  C      -6.779714     -4.793943      4.808759
  C      -8.201983     -5.146159      4.360621
  C      -9.324188     -4.464597      5.118399
  C     -10.645998     -4.642654      4.658925
  C     -11.720636     -4.020231      5.294797
  C     -11.491868     -3.202018      6.407174
  C     -10.182954     -3.022134      6.878468
  C      -9.106813     -3.648471      6.239612
  C      -3.724839     -5.210932      8.529359
  N      -3.423071     -4.172846      7.529965
  C      -2.356474     -4.468248      6.574111
  C      -1.134231     -5.078581      7.260148
  C      -0.517146     -4.187799      8.313767
  C       0.027005     -4.759916      9.466480
  C       0.650842     -3.973707     10.432132
  C       0.739492     -2.594742     10.259008
  C       0.200610     -2.013223      9.114286
  C      -0.422214     -2.802206      8.152474
  H       0.366933     -3.262087      2.748108
  H       0.529170     -2.805389      4.465232
  H       0.354987     -1.541451      3.239079
  H      -1.632119     -3.551547      4.035647
  H      -3.084145     -1.595867      2.951442
  H      -0.906079     -2.432611      0.993863
  H      -1.179404     -0.851714      1.698486
  H      -4.079525     -0.381561      1.493411
  H      -5.604347      0.175658     -0.369061
  H      -5.063041     -0.540153     -2.690505
  H      -2.972567     -1.825104     -3.125534
  H      -1.447597     -2.391863     -1.252540
  H      -6.809562     -6.618894      7.729000
  H      -8.252474     -6.186736      6.804236
  H      -7.087608     -7.360980      6.132461
  H      -5.457073     -5.553636      6.178487
  H      -6.753994     -3.690571      4.826185
  H      -8.277901     -4.839081      3.304119
  H      -8.347598     -6.237749      4.373508
  H     -10.833302     -5.274399      3.784510
  H     -12.740858     -4.171711      4.918515
  H     -12.330997     -2.712091      6.905207
  H      -9.992851     -2.393123      7.752157
  H      -8.089726     -3.533430      6.644767
  H      -2.926889     -5.260962      9.283580
  H      -3.874563     -6.228871      8.104238
  H      -4.650986     -4.921949      9.047613
  H      -4.283311     -3.991989      7.011308
  H      -2.027604     -3.502809      6.151216
  H      -0.371962     -5.288086      6.491118
  H      -1.395894     -6.045560      7.710977
  H      -0.043603     -5.838292      9.609530
  H       1.065299     -4.440282     11.322923
  H       1.223125     -1.976519     11.012080
  H       0.262485     -0.936475      8.966534
  H      -0.834751     -2.323577      7.266550
  N      -4.432274     -2.426746      5.024024
  H      -4.710134     -1.721745      4.334330
  H      -3.619112     -2.049288      5.525619
  H      -5.199450     -2.477262      5.701613
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.588341632653
  N      -3.122697     -3.606329      2.399139
  C      -2.758898     -4.538445      1.318455
  C      -2.401256     -5.903620      1.901975
  N      -3.420263     -6.278281      2.929661
  C      -4.690370     -6.771945      2.310357
  C      -5.850048     -6.552927      3.270024
  N      -5.749540     -5.192830      3.820539
  Mo     -3.921589     -4.449641      4.023662
  N      -2.801525     -5.322480      5.414101
  C      -2.057718     -6.515695      4.984454
  C      -2.882082     -7.245956      3.935091
  H      -1.877422     -7.213827      5.817779
  H      -1.064725     -6.248598      4.576733
  H      -3.746438     -7.725100      4.416043
  H      -2.286458     -8.026708      3.433450
  H      -6.792440     -6.691194      2.714492
  H      -5.839603     -7.313399      4.074240
  H      -4.857381     -6.184375      1.396860
  H      -4.588065     -7.832823      2.025853
  H      -1.908118     -4.176014      0.723220
  H      -3.603933     -4.630988      0.612577
  H      -1.428528     -5.837117      2.414138
  H      -2.333165     -6.690628      1.130838
  C       0.080647     -2.482658      3.475583
  N      -1.365908     -2.576988      3.758503
  C      -2.324855     -2.382053      2.620227
  C      -1.701677     -1.770992      1.359897
  C      -2.705412     -1.448286      0.284006
  C      -3.883067     -0.740517      0.563147
  C      -4.780483     -0.419726     -0.446481
  C      -4.517459     -0.801269     -1.758175
  C      -3.349647     -1.505668     -2.050832
  C      -2.455525     -1.826433     -1.036564
  C      -7.263455     -6.500985      6.679847
  N      -6.477548     -5.366573      6.177963
  C      -6.773266     -4.825585      4.826355
  C      -8.196080     -5.118139      4.340261
  C      -9.310291     -4.409907      5.087388
  C     -10.632656     -4.522441      4.590496
  C     -11.700939     -3.867693      5.209844
  C     -11.465863     -3.081786      6.342908
  C     -10.156284     -2.966662      6.852526
  C      -9.086773     -3.624914      6.229660
  C      -3.704441     -5.309084      8.510169
  N      -3.403220     -4.234605      7.544580
  C      -2.321442     -4.500861      6.584571
  C      -1.091298     -5.085721      7.272908
  C      -0.512190     -4.175269      8.322962
  C       0.026966     -4.707183      9.486331
  C       0.613087     -3.888259     10.437920
  C       0.667714     -2.518543     10.240279
  C       0.133011     -1.977829      9.085680
  C      -0.451008     -2.798406      8.138215
  H       0.445256     -3.173229      2.691828
  H       0.622124     -2.715384      4.405053
  H       0.351372     -1.452018      3.189432
  H      -1.546790     -3.548870      4.040227
  H      -3.048300     -1.619602      2.962434
  H      -0.908643     -2.412776      0.950610
  H      -1.196435     -0.844549      1.674742
  H      -4.095756     -0.419648      1.580653
  H      -5.686997      0.138078     -0.209429
  H      -5.215905     -0.545595     -2.547331
  H      -3.131418     -1.803573     -3.072348
  H      -1.539586     -2.374151     -1.270530
  H      -6.912162     -6.727664      7.695090
  H      -8.323946     -6.229125      6.754493
  H      -7.182236     -7.427076      6.078693
  H      -5.494580     -5.644232      6.207032
  H      -6.718892     -3.723981      4.879436
  H      -8.230963     -4.783708      3.288472
  H      -8.381938     -6.204892      4.324398
  H     -10.823579     -5.127883      3.697956
  H     -12.721766     -3.967905      4.802401
  H     -12.299206     -2.565335      6.828206
  H      -9.960761     -2.362166      7.741031
  H      -8.071203     -3.554941      6.662445
  H      -2.912258     -5.377062      9.267827
  H      -3.838877     -6.315870      8.053137
  H      -4.637575     -5.046267      9.031861
  H      -4.260235     -4.032462      7.020848
  H      -2.010143     -3.523004      6.169599
  H      -0.319922     -5.274381      6.503747
  H      -1.331035     -6.059080      7.720245
  H      -0.016217     -5.778075      9.648780
  H       1.025331     -4.322124     11.337118
  H       1.121845     -1.875550     10.981985
  H       0.167879     -0.908572      8.917920
  H      -0.859828     -2.353646      7.243394
  N      -4.392430     -2.446349      5.012822
  H      -4.664646     -1.751931      4.309086
  H      -3.572279     -2.064138      5.504438
  H      -5.157528     -2.462799      5.696024
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.591517398694
  N      -3.090049     -3.612317      2.422846
  C      -2.729060     -4.536681      1.343493
  C      -2.377625     -5.899687      1.927210
  N      -3.401921     -6.271513      2.941656
  C      -4.663955     -6.759613      2.314710
  C      -5.823659     -6.550151      3.271707
  N      -5.727509     -5.198269      3.828686
  Mo     -3.905512     -4.450207      4.030695
  N      -2.777223     -5.312112      5.405335
  C      -2.042015     -6.506773      4.987798
  C      -2.873461     -7.237135      3.947121
  H      -1.866850     -7.199917      5.827076
  H      -1.046889     -6.251046      4.577760
  H      -3.740069     -7.706824      4.432598
  H      -2.284781     -8.024107      3.447381
  H      -6.764892     -6.686844      2.714051
  H      -5.812448     -7.315658      4.071220
  H      -4.827902     -6.165915      1.404954
  H      -4.559317     -7.818722      2.023628
  H      -1.873042     -4.177144      0.755335
  H      -3.570919     -4.623518      0.632950
  H      -1.409630     -5.833165      2.447987
  H      -2.303662     -6.687019      1.156604
  C       0.102978     -2.395770      3.469902
  N      -1.338608     -2.549052      3.755627
  C      -2.314185     -2.376047      2.632455
  C      -1.725153     -1.762743      1.355316
  C      -2.759227     -1.475515      0.293897
  C      -3.939883     -0.775585      0.583350
  C      -4.866535     -0.490263     -0.415069
  C      -4.630225     -0.900106     -1.725561
  C      -3.459597     -1.596244     -2.028423
  C      -2.536252     -1.881442     -1.025402
  C      -7.322967     -6.548008      6.622747
  N      -6.498923     -5.422372      6.164521
  C      -6.752225     -4.834923      4.828772
  C      -8.175780     -5.082207      4.315980
  C      -9.283302     -4.361324      5.058250
  C     -10.599121     -4.457672      4.563298
  C     -11.659411     -3.799288      5.188660
  C     -11.422031     -3.021804      6.322163
  C     -10.119037     -2.918479      6.825435
  C      -9.058090     -3.584630      6.200158
  C      -3.711851     -5.369567      8.475635
  N      -3.413214     -4.263905      7.543803
  C      -2.326705     -4.490939      6.580351
  C      -1.085400     -5.063126      7.260864
  C      -0.509229     -4.165659      8.331347
  C       0.007595     -4.723680      9.502485
  C       0.595328     -3.922846     10.480361
  C       0.676594     -2.544354     10.299930
  C       0.166444     -1.977081      9.135291
  C      -0.421839     -2.779968      8.162954
  H       0.495825     -3.074431      2.686353
  H       0.657544     -2.602224      4.400049
  H       0.329919     -1.353996      3.182872
  H      -1.485195     -3.522779      4.057619
  H      -3.048527     -1.621953      2.972683
  H      -0.925591     -2.392057      0.938516
  H      -1.234401     -0.820742      1.650354
  H      -4.131590     -0.431119      1.599555
  H      -5.774768      0.062286     -0.170298
  H      -5.351468     -0.671751     -2.505904
  H      -3.261672     -1.915538     -3.049293
  H      -1.618518     -2.423122     -1.267575
  H      -6.997137     -6.808266      7.639025
  H      -8.377973     -6.251542      6.684691
  H      -7.255027     -7.461887      6.001580
  H      -5.523429     -5.711015      6.223571
  H      -6.669532     -3.736664      4.915335
  H      -8.189680     -4.735117      3.268512
  H      -8.383572     -6.164288      4.285543
  H     -10.791739     -5.058532      3.672397
  H     -12.675019     -3.891250      4.787129
  H     -12.249057     -2.502106      6.811544
  H      -9.921249     -2.318979      7.712166
  H      -8.049172     -3.524109      6.625778
  H      -2.924567     -5.449505      9.235080
  H      -3.831249     -6.364551      7.990068
  H      -4.648812     -5.134228      9.002107
  H      -4.263507     -4.040170      7.024439
  H      -2.038611     -3.501818      6.175817
  H      -0.314594     -5.232673      6.486224
  H      -1.313514     -6.048773      7.693012
  H      -0.055057     -5.801925      9.650369
  H       0.988968     -4.378405     11.386068
  H       1.133509     -1.915094     11.061844
  H       0.224858     -0.901380      8.977056
  H      -0.808832     -2.314074      7.259780
  N      -4.370173     -2.441915      4.991214
  H      -4.636266     -1.757711      4.273357
  H      -3.546087     -2.056419      5.473058
  H      -5.134650     -2.436731      5.674090
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.594242914959
  N      -3.045847     -3.628088      2.442527
  C      -2.687283     -4.551378      1.361709
  C      -2.355968     -5.919554      1.947624
  N      -3.391961     -6.282857      2.954969
  C      -4.652055     -6.762219      2.320043
  C      -5.814796     -6.548909      3.272947
  N      -5.718577     -5.199725      3.836293
  Mo     -3.890862     -4.452790      4.033596
  N      -2.750412     -5.313567      5.406710
  C      -2.034033     -6.520114      4.998964
  C      -2.875728     -7.248298      3.965892
  H      -1.869403     -7.211638      5.842474
  H      -1.034112     -6.285302      4.587457
  H      -3.746997     -7.702088      4.458009
  H      -2.297921     -8.047238      3.471120
  H      -6.754030     -6.681651      2.710761
  H      -5.809734     -7.315950      4.070850
  H      -4.807973     -6.164004      1.411804
  H      -4.552874     -7.820997      2.026320
  H      -1.819554     -4.202059      0.784833
  H      -3.522841     -4.624979      0.642884
  H      -1.393081     -5.859723      2.477639
  H      -2.280098     -6.706413      1.176990
  C       0.133418     -2.343953      3.445445
  N      -1.293864     -2.547179      3.743981
  C      -2.284370     -2.382716      2.643156
  C      -1.725200     -1.760489      1.355086
  C      -2.788484     -1.491016      0.320116
  C      -3.958131     -0.784588      0.636579
  C      -4.913845     -0.517715     -0.335919
  C      -4.719160     -0.952768     -1.648357
  C      -3.559765     -1.654151     -1.978830
  C      -2.606844     -1.920490     -1.001210
  C      -7.394286     -6.601918      6.549354
  N      -6.537924     -5.482893      6.139443
  C      -6.752518     -4.841675      4.826622
  C      -8.172146     -5.030023      4.274737
  C      -9.276143     -4.308582      5.021858
  C     -10.586136     -4.368109      4.505733
  C     -11.644802     -3.724337      5.147238
  C     -11.412201     -2.998509      6.320068
  C     -10.114909     -2.927331      6.841550
  C      -9.055893     -3.578515      6.199192
  C      -3.690696     -5.411752      8.460606
  N      -3.393028     -4.288091      7.558380
  C      -2.308449     -4.498569      6.586303
  C      -1.053359     -5.050589      7.260751
  C      -0.491072     -4.147792      8.331358
  C      -0.003403     -4.693648      9.519051
  C       0.567905     -3.885504     10.498874
  C       0.661787     -2.512117     10.304626
  C       0.181479     -1.956131      9.123673
  C      -0.389736     -2.766512      8.148389
  H       0.542181     -2.994925      2.648446
  H       0.706548     -2.541436      4.361599
  H       0.317274     -1.294641      3.169982
  H      -1.425295     -3.513499      4.061649
  H      -3.022104     -1.634187      2.989520
  H      -0.925166     -2.376101      0.919646
  H      -1.246479     -0.809666      1.638118
  H      -4.117910     -0.418108      1.653492
  H      -5.812201      0.040354     -0.069665
  H      -5.463566     -0.739055     -2.408801
  H      -3.394056     -1.992538     -3.001977
  H      -1.698234     -2.466686     -1.265663
  H      -7.087575     -6.906840      7.559439
  H      -8.442500     -6.279933      6.611940
  H      -7.346694     -7.497386      5.899391
  H      -5.563724     -5.775101      6.213901
  H      -6.641545     -3.749442      4.957277
  H      -8.151833     -4.649406      3.238092
  H      -8.412506     -6.104516      4.203890
  H     -10.774669     -4.933566      3.587758
  H     -12.655734     -3.791363      4.731306
  H     -12.237689     -2.493404      6.825693
  H      -9.920691     -2.367961      7.759750
  H      -8.054691     -3.544079      6.642316
  H      -2.901521     -5.508622      9.216769
  H      -3.808097     -6.393781      7.955148
  H      -4.626985     -5.187258      8.989895
  H      -4.246942     -4.042433      7.044478
  H      -2.041304     -3.501339      6.189705
  H      -0.284313     -5.208317      6.482823
  H      -1.262758     -6.039128      7.690038
  H      -0.075702     -5.768118      9.678941
  H       0.938902     -4.331787     11.417876
  H       1.105770     -1.877471     11.068295
  H       0.250537     -0.883486      8.955451
  H      -0.752239     -2.310623      7.231116
  N      -4.350964     -2.450531      4.968624
  H      -4.612568     -1.778452      4.236781
  H      -3.523445     -2.055818      5.439372
  H      -5.113449     -2.417635      5.655008
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.596346876457
  N      -3.021618     -3.643897      2.466591
  C      -2.653107     -4.563319      1.384100
  C      -2.327925     -5.931948      1.972408
  N      -3.369705     -6.298027      2.975427
  C      -4.626106     -6.782991      2.334542
  C      -5.792742     -6.575230      3.284013
  N      -5.703519     -5.226496      3.849778
  Mo     -3.882217     -4.465223      4.042849
  N      -2.728479     -5.304771      5.411847
  C      -2.013729     -6.518976      5.021651
  C      -2.854810     -7.258077      3.993768
  H      -1.852858     -7.199485      5.875183
  H      -1.011273     -6.292516      4.612025
  H      -3.726545     -7.705399      4.490559
  H      -2.280793     -8.063247      3.504809
  H      -6.730440     -6.711669      2.718636
  H      -5.788379     -7.343029      4.081304
  H      -4.781338     -6.184091      1.426422
  H      -4.521436     -7.840860      2.039178
  H      -1.778548     -4.213029      0.818355
  H      -3.480341     -4.634140      0.656153
  H      -1.369914     -5.870693      2.508770
  H      -2.245566     -6.718270      1.202200
  C       0.135999     -2.276469      3.440142
  N      -1.278794     -2.529154      3.740103
  C      -2.288568     -2.380348      2.655466
  C      -1.759917     -1.744200      1.359266
  C      -2.849213     -1.503018      0.342981
  C      -4.033028     -0.826093      0.677292
  C      -5.022443     -0.593261     -0.274920
  C      -4.842579     -1.024424     -1.585297
  C      -3.665482     -1.690135     -1.934152
  C      -2.682302     -1.927898     -0.975972
  C      -7.437930     -6.672492      6.484854
  N      -6.564539     -5.555429      6.121711
  C      -6.743371     -4.871153      4.829780
  C      -8.156955     -5.003305      4.246956
  C      -9.249655     -4.255372      4.984066
  C     -10.553885     -4.259080      4.444847
  C     -11.601233     -3.580474      5.071447
  C     -11.362783     -2.877058      6.254575
  C     -10.070583     -2.864009      6.800887
  C      -9.023103     -3.548504      6.171607
  C      -3.680939     -5.487928      8.432989
  N      -3.378983     -4.325126      7.582753
  C      -2.301729     -4.499352      6.601809
  C      -1.026095     -5.033164      7.258286
  C      -0.470345     -4.133567      8.333749
  C      -0.000719     -4.683945      9.528555
  C       0.564537     -3.879597     10.515624
  C       0.668701     -2.505282     10.322583
  C       0.205684     -1.944227      9.134650
  C      -0.357635     -2.751578      8.150983
  H       0.561760     -2.905402      2.636675
  H       0.718421     -2.460800      4.351947
  H       0.283302     -1.222914      3.172195
  H      -1.382849     -3.492720      4.073186
  H      -3.037676     -1.648897      3.008652
  H      -0.951373     -2.339548      0.912148
  H      -1.302858     -0.782070      1.636152
  H      -4.183085     -0.461638      1.691122
  H      -5.934587     -0.062629      0.006167
  H      -5.613255     -0.836116     -2.331018
  H      -3.509449     -2.022528     -2.955989
  H      -1.761526     -2.447103     -1.256053
  H      -7.146878     -7.013861      7.486981
  H      -8.480732     -6.338466      6.546972
  H      -7.396592     -7.546085      5.805864
  H      -5.591020     -5.847123      6.213565
  H      -6.605677     -3.786907      4.995995
  H      -8.103270     -4.611790      3.216960
  H      -8.434691     -6.065753      4.158022
  H     -10.747531     -4.805012      3.517519
  H     -12.608562     -3.601169      4.634625
  H     -12.179790     -2.345126      6.748732
  H      -9.872064     -2.323295      7.727383
  H      -8.026346     -3.558068      6.633423
  H      -2.891864     -5.620846      9.190488
  H      -3.799388     -6.449545      7.880248
  H      -4.617637     -5.284334      8.968676
  H      -4.228828     -4.054783      7.079673
  H      -2.064478     -3.489133      6.222730
  H      -0.264687     -5.168613      6.470381
  H      -1.210160     -6.030174      7.678393
  H      -0.080470     -5.759582      9.687495
  H       0.922958     -4.329279     11.439307
  H       1.107895     -1.873920     11.091825
  H       0.283519     -0.870446      8.969425
  H      -0.704886     -2.293178      7.226604
  N      -4.350149     -2.464395      4.954722
  H      -4.615381     -1.806710      4.212227
  H      -3.523574     -2.055154      5.413237
  H      -5.109118     -2.419349      5.642831
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.597789886686
  N      -2.997285     -3.645988      2.467624
  C      -2.615464     -4.573012      1.391459
  C      -2.309947     -5.941995      1.993550
  N      -3.366912     -6.302038      2.990493
  C      -4.620121     -6.786106      2.337672
  C      -5.796688     -6.567125      3.273280
  N      -5.711258     -5.215716      3.835633
  Mo     -3.888805     -4.454450      4.023431
  N      -2.739949     -5.268030      5.413138
  C      -2.032639     -6.498351      5.048394
  C      -2.865619     -7.251416      4.025441
  H      -1.885044     -7.163839      5.914925
  H      -1.023062     -6.286884      4.647972
  H      -3.744181     -7.684247      4.522946
  H      -2.296891     -8.070428      3.552364
  H      -6.728982     -6.704577      2.698032
  H      -5.806605     -7.329643      4.074455
  H      -4.761568     -6.190291      1.425348
  H      -4.517586     -7.844857      2.047251
  H      -1.726986     -4.229083      0.842331
  H      -3.428604     -4.640118      0.648726
  H      -1.360224     -5.883774      2.542600
  H      -2.221221     -6.729648      1.226505
  C       0.141744     -2.230152      3.450722
  N      -1.264007     -2.515117      3.721196
  C      -2.280883     -2.373677      2.644935
  C      -1.748432     -1.732657      1.348616
  C      -2.841236     -1.506141      0.332844
  C      -4.005585     -0.795943      0.665276
  C      -5.008437     -0.588290     -0.278423
  C      -4.864411     -1.081941     -1.580789
  C      -3.705833     -1.778415     -1.929952
  C      -2.706282     -1.985808     -0.978767
  C      -7.467204     -6.696370      6.400597
  N      -6.591117     -5.574271      6.069922
  C      -6.759726     -4.860361      4.801371
  C      -8.166821     -4.967331      4.210185
  C      -9.243664     -4.230840      4.979705
  C     -10.550811     -4.218927      4.468656
  C     -11.583059     -3.559025      5.136687
  C     -11.327668     -2.889887      6.334509
  C     -10.032539     -2.890785      6.851009
  C      -8.999828     -3.557576      6.180902
  C      -3.673944     -5.533719      8.406842
  N      -3.370663     -4.342709      7.610109
  C      -2.306803     -4.485957      6.614830
  C      -1.009891     -5.010978      7.250839
  C      -0.460060     -4.120649      8.336982
  C      -0.012085     -4.680520      9.536527
  C       0.542570     -3.882998     10.534499
  C       0.656773     -2.506795     10.348423
  C       0.215997     -1.936395      9.156393
  C      -0.335914     -2.737241      8.160603
  H       0.594959     -2.836445      2.643721
  H       0.718178     -2.404861      4.369977
  H       0.261625     -1.172116      3.194460
  H      -1.369027     -3.472322      4.061116
  H      -3.032995     -1.654339      3.006571
  H      -0.941229     -2.327939      0.900776
  H      -1.299927     -0.765677      1.622714
  H      -4.131235     -0.380877      1.670423
  H      -5.903771     -0.030316      0.002356
  H      -5.647699     -0.916856     -2.320878
  H      -3.577047     -2.159787     -2.947047
  H      -1.802281     -2.532004     -1.261255
  H      -7.176956     -7.078156      7.390599
  H      -8.509219     -6.353353      6.479921
  H      -7.438868     -7.546476      5.689756
  H      -5.604668     -5.847592      6.144327
  H      -6.613124     -3.780763      4.996914
  H      -8.110372     -4.558035      3.190061
  H      -8.463367     -6.020550      4.097877
  H     -10.759671     -4.739688      3.531820
  H     -12.592786     -3.569429      4.722484
  H     -12.133664     -2.374536      6.862182
  H      -9.822362     -2.377099      7.787771
  H      -8.005154     -3.577889      6.623756
  H      -2.886068     -5.698237      9.159730
  H      -3.791504     -6.468371      7.816002
  H      -4.613162     -5.348214      8.941852
  H      -4.224949     -4.065236      7.119403
  H      -2.095404     -3.461417      6.262962
  H      -0.258051     -5.121129      6.451735
  H      -1.170108     -6.020888      7.656640
  H      -0.099085     -5.758116      9.690843
  H       0.885299     -4.338695     11.461171
  H       1.087893     -1.881079     11.126607
  H       0.304489     -0.860617      9.002140
  H      -0.665770     -2.274334      7.231128
  N      -4.379006     -2.471721      4.913268
  H      -4.643781     -1.829251      4.159585
  H      -3.564054     -2.041817      5.368057
  H      -5.142466     -2.416169      5.597345
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.599114784283
  N      -2.986390     -3.652721      2.499075
  C      -2.607352     -4.569423      1.412787
  C      -2.309433     -5.940391      2.000905
  N      -3.363952     -6.302428      2.995319
  C      -4.617461     -6.780741      2.339435
  C      -5.789268     -6.570909      3.281362
  N      -5.692690     -5.229174      3.861382
  Mo     -3.881544     -4.466247      4.050107
  N      -2.726451     -5.273840      5.407212
  C      -2.019620     -6.509534      5.050038
  C      -2.860838     -7.259296      4.024362
  H      -1.873583     -7.165840      5.921871
  H      -1.011391     -6.299807      4.647863
  H      -3.739429     -7.689601      4.523377
  H      -2.300482     -8.078574      3.544600
  H      -6.724607     -6.696744      2.709866
  H      -5.799069     -7.344312      4.070993
  H      -4.760197     -6.175658      1.434824
  H      -4.514369     -7.834433      2.035695
  H      -1.718439     -4.223363      0.868946
  H      -3.417847     -4.626316      0.668122
  H      -1.359940     -5.891676      2.547923
  H      -2.226488     -6.722890      1.228653
  C       0.147366     -2.197980      3.454057
  N      -1.251068     -2.509036      3.731703
  C      -2.280942     -2.377498      2.662771
  C      -1.771329     -1.751863      1.349458
  C      -2.872892     -1.533077      0.342649
  C      -4.014716     -0.791946      0.673637
  C      -5.020856     -0.584519     -0.265131
  C      -4.902634     -1.113833     -1.560190
  C      -3.767673     -1.844018     -1.906994
  C      -2.764209     -2.048967     -0.960934
  C      -7.486162     -6.749948      6.379292
  N      -6.596134     -5.633018      6.087433
  C      -6.734597     -4.880856      4.833584
  C      -8.138135     -4.932960      4.218334
  C      -9.217753     -4.191945      4.979472
  C     -10.505964     -4.113427      4.411033
  C     -11.537926     -3.439300      5.061823
  C     -11.300959     -2.828576      6.305090
  C     -10.025057     -2.900166      6.882013
  C      -8.991494     -3.574324      6.223941
  C      -3.651794     -5.647179      8.372343
  N      -3.370548     -4.413833      7.625917
  C      -2.319475     -4.495838      6.619709
  C      -0.994309     -4.981122      7.222526
  C      -0.465471     -4.085336      8.312047
  C      -0.013183     -4.642719      9.510965
  C       0.519282     -3.838975     10.516878
  C       0.605805     -2.458783     10.337192
  C       0.159880     -1.891375      9.143951
  C      -0.368947     -2.698674      8.141583
  H       0.601846     -2.798374      2.646445
  H       0.722182     -2.369205      4.374740
  H       0.261210     -1.140244      3.197083
  H      -1.324590     -3.462534      4.086168
  H      -3.032400     -1.664643      3.028514
  H      -0.975493     -2.359983      0.900935
  H      -1.310789     -0.786311      1.606621
  H      -4.115406     -0.345370      1.671922
  H      -5.896220      0.001710      0.012355
  H      -5.686130     -0.947504     -2.296428
  H      -3.657554     -2.252704     -2.919265
  H      -1.876921     -2.619296     -1.241725
  H      -7.208270     -7.156538      7.360106
  H      -8.522310     -6.399566      6.455772
  H      -7.457380     -7.578421      5.645863
  H      -5.620536     -5.919670      6.183721
  H      -6.560550     -3.814058      5.061259
  H      -8.051193     -4.498170      3.210761
  H      -8.458106     -5.975829      4.070948
  H     -10.701245     -4.586426      3.438682
  H     -12.532788     -3.392023      4.600414
  H     -12.108369     -2.305509      6.819469
  H      -9.830102     -2.434539      7.857592
  H      -8.008929     -3.652537      6.711482
  H      -2.860006     -5.833113      9.112122
  H      -3.755037     -6.555072      7.735284
  H      -4.589537     -5.508093      8.931342
  H      -4.223981     -4.115015      7.161590
  H      -2.152721     -3.460074      6.283423
  H      -0.251928     -5.048901      6.408531
  H      -1.109548     -5.999618      7.618134
  H      -0.079864     -5.722432      9.658853
  H       0.865734     -4.292694     11.443283
  H       1.019126     -1.827830     11.121216
  H       0.226328     -0.814158      8.995071
  H      -0.702660     -2.238132      7.210959
  N      -4.355225     -2.463975      4.943683
  H      -4.627294     -1.823665      4.193155
  H      -3.531249     -2.038286      5.383618
  H      -5.111209     -2.411677      5.633115
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.600594788503
  N      -2.977024     -3.660623      2.493762
  C      -2.584015     -4.583663      1.418924
  C      -2.293610     -5.952660      2.012409
  N      -3.356393     -6.306488      2.995499
  C      -4.604663     -6.779588      2.329701
  C      -5.783385     -6.577801      3.266447
  N      -5.685834     -5.242528      3.860913
  Mo     -3.879789     -4.470770      4.048355
  N      -2.721639     -5.267328      5.402148
  C      -2.026982     -6.515359      5.057194
  C      -2.866992     -7.260331      4.029043
  H      -1.896588     -7.164802      5.935285
  H      -1.014821     -6.316280      4.661554
  H      -3.753578     -7.681327      4.522660
  H      -2.310629     -8.085055      3.556573
  H      -6.715245     -6.697191      2.689985
  H      -5.796891     -7.358937      4.047944
  H      -4.739116     -6.166482      1.429876
  H      -4.499242     -7.831054      2.017913
  H      -1.687540     -4.238466      0.888347
  H      -3.385237     -4.643454      0.662895
  H      -1.346595     -5.908677      2.568112
  H      -2.209442     -6.737761      1.241826
  C       0.145613     -2.135247      3.441699
  N      -1.253896     -2.487922      3.717759
  C      -2.288141     -2.374587      2.648397
  C      -1.787522     -1.744181      1.338808
  C      -2.887841     -1.545658      0.322426
  C      -4.064844     -0.852803      0.646069
  C      -5.073671     -0.662657     -0.296081
  C      -4.916240     -1.149785     -1.587551
  C      -3.745694     -1.830605     -1.927215
  C      -2.746158     -2.030538     -0.977114
  C      -7.478711     -6.777372      6.384378
  N      -6.590389     -5.657418      6.098417
  C      -6.727466     -4.897711      4.842058
  C      -8.135582     -4.928565      4.236240
  C      -9.200608     -4.169548      5.003248
  C     -10.490511     -4.076701      4.448168
  C     -11.505886     -3.380686      5.100997
  C     -11.250579     -2.758152      6.329708
  C      -9.974111     -2.845486      6.894322
  C      -8.956930     -3.544938      6.237350
  C      -3.650774     -5.738750      8.329552
  N      -3.369313     -4.459254      7.644365
  C      -2.325126     -4.496076      6.621726
  C      -0.987636     -4.962768      7.202502
  C      -0.473119     -4.073728      8.309254
  C      -0.063172     -4.635779      9.523491
  C       0.447453     -3.837011     10.551280
  C       0.557755     -2.458018     10.373860
  C       0.157627     -1.886818      9.162780
  C      -0.352367     -2.688354      8.141298
  H       0.621004     -2.722323      2.631488
  H       0.725096     -2.297813      4.363896
  H       0.237830     -1.062744      3.187392
  H      -1.312268     -3.447004      4.079808
  H      -3.052289     -1.669199      3.014951
  H      -0.971407     -2.336899      0.900527
  H      -1.351756     -0.767291      1.604844
  H      -4.192867     -0.436422      1.642248
  H      -5.978815     -0.116723     -0.023753
  H      -5.696654     -0.989911     -2.326042
  H      -3.603473     -2.200705     -2.935631
  H      -1.829792     -2.559002     -1.252495
  H      -7.195108     -7.194065      7.357649
  H      -8.513343     -6.424740      6.472128
  H      -7.456964     -7.598628      5.642540
  H      -5.619432     -5.939493      6.188225
  H      -6.544198     -3.835093      5.077171
  H      -8.045826     -4.487975      3.229268
  H      -8.471944     -5.968292      4.084084
  H     -10.700097     -4.555602      3.486389
  H     -12.501166     -3.323067      4.651597
  H     -12.044788     -2.215430      6.842485
  H      -9.766005     -2.371163      7.858103
  H      -7.972321     -3.635499      6.713958
  H      -2.859256     -5.970073      9.055140
  H      -3.760540     -6.610216      7.641021
  H      -4.586363     -5.631699      8.903192
  H      -4.232857     -4.122451      7.200142
  H      -2.178847     -3.451023      6.300298
  H      -0.249083     -4.997173      6.380412
  H      -1.079128     -5.990703      7.581731
  H      -0.148782     -5.713587      9.668579
  H       0.758576     -4.294942     11.491561
  H       0.955181     -1.830205     11.174826
  H       0.245584     -0.811503      9.015202
  H      -0.649389     -2.225706      7.197373
  N      -4.365142     -2.460540      4.944111
  H      -4.660011     -1.828381      4.189491
  H      -3.537888     -2.017208      5.372513
  H      -5.114234     -2.421253      5.641698
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.602141364016
  N      -2.946040     -3.665897      2.509685
  C      -2.546219     -4.584817      1.435478
  C      -2.267929     -5.957430      2.029320
  N      -3.341292     -6.309995      3.002219
  C      -4.584101     -6.779571      2.325693
  C      -5.768975     -6.583941      3.254944
  N      -5.675656     -5.253744      3.858153
  Mo     -3.870287     -4.475206      4.046301
  N      -2.706297     -5.265590      5.400169
  C      -2.024893     -6.522218      5.067521
  C      -2.864000     -7.263289      4.040244
  H      -1.908191     -7.168269      5.950627
  H      -1.007747     -6.335742      4.677978
  H      -3.755093     -7.676901      4.532315
  H      -2.311254     -8.094429      3.572352
  H      -6.697837     -6.699521      2.671010
  H      -5.787939     -7.370360      4.031662
  H      -4.712150     -6.161205      1.427153
  H      -4.475644     -7.830510      2.009481
  H      -1.639004     -4.242067      0.919279
  H      -3.337491     -4.636604      0.667863
  H      -1.325329     -5.918565      2.593268
  H      -2.179929     -6.740691      1.257273
  C       0.155492     -2.083513      3.439111
  N      -1.228798     -2.475246      3.713222
  C      -2.272597     -2.372115      2.657984
  C      -1.789244     -1.734647      1.344166
  C      -2.910079     -1.548239      0.350997
  C      -4.068873     -0.833509      0.690781
  C      -5.109409     -0.672139     -0.226693
  C      -5.005618     -1.215361     -1.509857
  C      -3.850988     -1.913865     -1.866625
  C      -2.815863     -2.078705     -0.940763
  C      -7.522740     -6.821000      6.308480
  N      -6.616382     -5.704355      6.065388
  C      -6.725165     -4.915539      4.831431
  C      -8.127323     -4.920587      4.217998
  C      -9.178479     -4.149013      4.990287
  C     -10.463529     -4.018159      4.439485
  C     -11.462921     -3.295873      5.092786
  C     -11.195593     -2.682999      6.314918
  C      -9.924137     -2.809793      6.875560
  C      -8.923552     -3.537680      6.219757
  C      -3.647674     -5.804423      8.298308
  N      -3.362946     -4.511359      7.662080
  C      -2.325149     -4.510879      6.633975
  C      -0.967707     -4.948833      7.199584
  C      -0.467061     -4.057451      8.307818
  C      -0.078048     -4.609992      9.531140
  C       0.415469     -3.804606     10.558077
  C       0.526938     -2.428871     10.372492
  C       0.146479     -1.866463      9.153755
  C      -0.343798     -2.674819      8.131419
  H       0.644209     -2.640680      2.617300
  H       0.741682     -2.246552      4.352705
  H       0.218188     -1.010087      3.204693
  H      -1.269465     -3.429064      4.082689
  H      -3.043145     -1.675052      3.029721
  H      -0.978279     -2.321555      0.891491
  H      -1.355818     -0.756046      1.602191
  H      -4.158940     -0.378739      1.679206
  H      -6.001303     -0.111067      0.058096
  H      -5.817476     -1.086725     -2.230499
  H      -3.751573     -2.330213     -2.870414
  H      -1.915685     -2.627032     -1.229552
  H      -7.257563     -7.273154      7.274444
  H      -8.556048     -6.454721      6.395028
  H      -7.505891     -7.621213      5.542136
  H      -5.640930     -5.987967      6.167551
  H      -6.529829     -3.860061      5.094074
  H      -8.029448     -4.478451      3.214343
  H      -8.478332     -5.952077      4.060294
  H     -10.682302     -4.486234      3.480419
  H     -12.454706     -3.207026      4.644539
  H     -11.976958     -2.116228      6.826377
  H      -9.706499     -2.342526      7.831476
  H      -7.945213     -3.653339      6.689346
  H      -2.852184     -6.062521      9.012655
  H      -3.765891     -6.648481      7.585045
  H      -4.578979     -5.708767      8.871343
  H      -4.228655     -4.154027      7.239296
  H      -2.209635     -3.456796      6.330077
  H      -0.238243     -4.957817      6.371492
  H      -1.028450     -5.980801      7.570771
  H      -0.164235     -5.686444      9.682889
  H       0.712522     -4.254565     11.504565
  H       0.910614     -1.796535     11.172381
  H       0.235787     -0.791717      9.002411
  H      -0.624018     -2.221186      7.179881
  N      -4.361071     -2.470973      4.930037
  H      -4.661720     -1.849504      4.170196
  H      -3.536286     -2.018698      5.348928
  H      -5.107494     -2.424247      5.631011
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.602909408744
  N      -2.925657     -3.678915      2.505163
  C      -2.516635     -4.609706      1.446408
  C      -2.264023     -5.983703      2.054414
  N      -3.353922     -6.317525      3.015254
  C      -4.591904     -6.775756      2.324399
  C      -5.786110     -6.571230      3.238795
  N      -5.685665     -5.246211      3.850120
  Mo     -3.876108     -4.472391      4.037016
  N      -2.718147     -5.251181      5.405632
  C      -2.063803     -6.527128      5.097020
  C      -2.903552     -7.265478      4.069281
  H      -1.970094     -7.163722      5.991304
  H      -1.038396     -6.364729      4.716937
  H      -3.805657     -7.660161      4.556881
  H      -2.357813     -8.111475      3.618176
  H      -6.709507     -6.675448      2.643072
  H      -5.821558     -7.361102      4.012010
  H      -4.702568     -6.154029      1.424918
  H      -4.489568     -7.827634      2.008223
  H      -1.594339     -4.279658      0.947939
  H      -3.292349     -4.658182      0.662357
  H      -1.327321     -5.955504      2.628775
  H      -2.177561     -6.771678      1.286145
  C       0.161280     -2.069412      3.441660
  N      -1.214180     -2.477917      3.698437
  C      -2.256677     -2.382996      2.644682
  C      -1.770107     -1.747003      1.330058
  C      -2.892306     -1.558700      0.341300
  C      -4.041506     -0.829210      0.684302
  C      -5.081869     -0.660093     -0.224854
  C      -4.988579     -1.211265     -1.502852
  C      -3.844824     -1.926267     -1.862824
  C      -2.809693     -2.099365     -0.945049
  C      -7.544071     -6.830271      6.266141
  N      -6.637152     -5.708457      6.044225
  C      -6.738444     -4.907385      4.819633
  C      -8.138390     -4.895955      4.202495
  C      -9.190118     -4.146880      4.995862
  C     -10.464313     -3.969266      4.425954
  C     -11.463719     -3.267645      5.100338
  C     -11.208528     -2.727854      6.366201
  C      -9.948922     -2.903147      6.946596
  C      -8.947006     -3.605097      6.266588
  C      -3.610362     -5.814210      8.294894
  N      -3.351668     -4.528850      7.679347
  C      -2.334306     -4.502338      6.636412
  C      -0.949772     -4.908869      7.169269
  C      -0.448235     -4.022197      8.283124
  C      -0.086189     -4.583563      9.513933
  C       0.398736     -3.786465     10.553191
  C       0.527705     -2.408759     10.373734
  C       0.175773     -1.835980      9.147828
  C      -0.305147     -2.636812      8.111036
  H       0.663396     -2.608000      2.615685
  H       0.741597     -2.237937      4.357113
  H       0.213974     -0.997289      3.223917
  H      -1.255346     -3.425408      4.070321
  H      -3.028836     -1.686681      3.016431
  H      -0.961313     -2.335224      0.876080
  H      -1.336253     -0.769255      1.588505
  H      -4.120949     -0.367188      1.668787
  H      -5.965291     -0.086219      0.061988
  H      -5.799558     -1.075456     -2.217453
  H      -3.753855     -2.348278     -2.863176
  H      -1.916904     -2.658848     -1.236537
  H      -7.277727     -7.306267      7.222558
  H      -8.578212     -6.462875      6.364572
  H      -7.531820     -7.614443      5.482121
  H      -5.653508     -5.987477      6.138480
  H      -6.534357     -3.856273      5.097996
  H      -8.037575     -4.426658      3.211060
  H      -8.492462     -5.920928      4.012492
  H     -10.673479     -4.382105      3.434071
  H     -12.446345     -3.139443      4.635396
  H     -11.990390     -2.180107      6.896779
  H      -9.741723     -2.495773      7.939037
  H      -7.980493     -3.761015      6.754286
  H      -2.795439     -6.073962      8.979449
  H      -3.737228     -6.637912      7.580827
  H      -4.530426     -5.731298      8.882560
  H      -4.226813     -4.187869      7.284934
  H      -2.252461     -3.447165      6.340224
  H      -0.240201     -4.888484      6.327806
  H      -0.972955     -5.946882      7.527866
  H      -0.186151     -5.662986      9.660629
  H       0.675378     -4.244370     11.504844
  H       0.904707     -1.782743     11.183240
  H       0.281960     -0.757850      9.003453
  H      -0.562974     -2.176587      7.152352
  N      -4.377302     -2.470285      4.917655
  H      -4.691635     -1.857048      4.156674
  H      -3.557781     -2.006944      5.327644
  H      -5.120253     -2.429182      5.625124
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.604373873155
  N      -2.915789     -3.677567      2.507169
  C      -2.504372     -4.607820      1.450660
  C      -2.262351     -5.983345      2.056627
  N      -3.355938     -6.311340      3.013752
  C      -4.594695     -6.761197      2.318683
  C      -5.788908     -6.561184      3.234230
  N      -5.679744     -5.243798      3.858682
  Mo     -3.871572     -4.469669      4.041397
  N      -2.711937     -5.248719      5.401880
  C      -2.067661     -6.530652      5.098352
  C      -2.912750     -7.262697      4.068675
  H      -1.982973     -7.165914      5.994231
  H      -1.039146     -6.375596      4.722927
  H      -3.817501     -7.652255      4.555143
  H      -2.371620     -8.112181      3.618253
  H      -6.712995     -6.654576      2.637354
  H      -5.828052     -7.359425      3.999021
  H      -4.702352     -6.131527      1.424523
  H      -4.494616     -7.810296      1.993918
  H      -1.576532     -4.281344      0.959697
  H      -3.273462     -4.651935      0.660398
  H      -1.326400     -5.964426      2.631049
  H      -2.181068     -6.770210      1.286942
  C       0.165933     -2.041207      3.437567
  N      -1.203977     -2.467030      3.690783
  C      -2.250650     -2.380008      2.639090
  C      -1.769124     -1.753548      1.316546
  C      -2.889988     -1.570695      0.324197
  C      -4.020947     -0.807509      0.650835
  C      -5.055573     -0.640085     -0.263860
  C      -4.976053     -1.230209     -1.529990
  C      -3.852045     -1.981781     -1.872962
  C      -2.821555     -2.151059     -0.950308
  C      -7.530904     -6.849751      6.258331
  N      -6.626700     -5.723789      6.054100
  C      -6.724963     -4.907972      4.837335
  C      -8.126978     -4.875940      4.223693
  C      -9.170196     -4.123612      5.024139
  C     -10.438422     -3.927319      4.454808
  C     -11.430223     -3.228305      5.139896
  C     -11.172593     -2.709739      6.415994
  C      -9.918962     -2.901975      6.994292
  C      -8.924556     -3.601815      6.304141
  C      -3.616017     -5.946061      8.229669
  N      -3.352485     -4.603923      7.703628
  C      -2.349578     -4.515443      6.649867
  C      -0.947893     -4.890711      7.161141
  C      -0.469342     -3.999540      8.280013
  C      -0.127171     -4.549321      9.519560
  C       0.329981     -3.741578     10.560925
  C       0.449681     -2.364894     10.374802
  C       0.116802     -1.803988      9.139866
  C      -0.335831     -2.615224      8.101417
  H       0.673224     -2.568549      2.608395
  H       0.747082     -2.212645      4.354420
  H       0.209902     -0.966853      3.228558
  H      -1.231415     -3.413046      4.066049
  H      -3.023298     -1.685496      3.009944
  H      -0.963013     -2.348891      0.867030
  H      -1.329855     -0.775016      1.566171
  H      -4.085570     -0.313954      1.625825
  H      -5.922866     -0.036650      0.008092
  H      -5.780438     -1.094349     -2.248591
  H      -3.771970     -2.434322     -2.864361
  H      -1.942611     -2.737615     -1.228298
  H      -7.257705     -7.340458      7.202297
  H      -8.562333     -6.487837      6.368744
  H      -7.521038     -7.618066      5.460590
  H      -5.647933     -6.007359      6.148318
  H      -6.507685     -3.863782      5.128962
  H      -8.025267     -4.398572      3.236083
  H      -8.490084     -5.896220      4.025168
  H     -10.649234     -4.325472      3.456406
  H     -12.408347     -3.087009      4.677389
  H     -11.948575     -2.165068      6.955065
  H      -9.710529     -2.512134      7.996047
  H      -7.962400     -3.776033      6.790672
  H      -2.787331     -6.281209      8.883019
  H      -3.775539     -6.718154      7.439699
  H      -4.523106     -5.896668      8.846385
  H      -4.226457     -4.218273      7.341581
  H      -2.302067     -3.448759      6.379797
  H      -0.248973     -4.832134      6.311773
  H      -0.934033     -5.934966      7.506118
  H      -0.220025     -5.627703      9.670601
  H       0.592465     -4.189907     11.519183
  H       0.805324     -1.730858     11.185715
  H       0.216675     -0.727802      8.989374
  H      -0.579661     -2.165234      7.135382
  N      -4.368528     -2.460521      4.933785
  H      -4.698819     -1.848677      4.180638
  H      -3.545508     -1.995369      5.331181
  H      -5.101544     -2.432155      5.651393
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.605230788356
  N      -2.903373     -3.672958      2.507358
  C      -2.479829     -4.596007      1.452300
  C      -2.246674     -5.976431      2.045378
  N      -3.345568     -6.304788      2.992716
  C      -4.583541     -6.739766      2.287799
  C      -5.781482     -6.556896      3.204515
  N      -5.664840     -5.255821      3.859205
  Mo     -3.859233     -4.477779      4.045055
  N      -2.698526     -5.270944      5.393028
  C      -2.063516     -6.554756      5.082883
  C      -2.911836     -7.267490      4.041147
  H      -1.989959     -7.199743      5.970772
  H      -1.031214     -6.403216      4.717170
  H      -3.821258     -7.656541      4.519246
  H      -2.372114     -8.115000      3.586508
  H      -6.703378     -6.631084      2.603360
  H      -5.825460     -7.373485      3.948759
  H      -4.687300     -6.091598      1.407527
  H      -4.483790     -7.782091      1.942083
  H      -1.545058     -4.268257      0.975286
  H      -3.238418     -4.634718      0.651863
  H      -1.311378     -5.970888      2.621233
  H      -2.168741     -6.756470      1.269065
  C       0.168651     -1.993024      3.433880
  N      -1.197628     -2.452756      3.692506
  C      -2.248973     -2.371069      2.643617
  C      -1.780723     -1.739914      1.321288
  C      -2.905869     -1.572410      0.327335
  C      -4.042053     -0.811401      0.642167
  C      -5.092628     -0.677521     -0.272977
  C      -5.021324     -1.296990     -1.526766
  C      -3.889409     -2.042996     -1.857914
  C      -2.843199     -2.179494     -0.935487
  C      -7.499747     -6.893390      6.259563
  N      -6.601463     -5.759203      6.072212
  C      -6.700748     -4.929500      4.855911
  C      -8.109077     -4.875071      4.254659
  C      -9.134362     -4.095820      5.054073
  C     -10.396417     -3.861405      4.481405
  C     -11.367154     -3.122180      5.156138
  C     -11.092975     -2.598017      6.422357
  C      -9.846544     -2.831358      7.005987
  C      -8.873608     -3.574904      6.328686
  C      -3.599267     -6.064053      8.200070
  N      -3.361603     -4.701561      7.713339
  C      -2.364819     -4.552566      6.657904
  C      -0.951467     -4.889296      7.153951
  C      -0.506273     -3.989178      8.276163
  C      -0.200952     -4.517065      9.531282
  C       0.216868     -3.692060     10.573626
  C       0.333683     -2.320445     10.371123
  C       0.037087     -1.782323      9.119558
  C      -0.376508     -2.610415      8.081596
  H       0.680099     -2.493976      2.591451
  H       0.760959     -2.177774      4.341201
  H       0.196091     -0.907004      3.246881
  H      -1.204453     -3.405776      4.060729
  H      -3.030339     -1.684542      3.016289
  H      -0.965632     -2.326914      0.874731
  H      -1.350338     -0.756275      1.570751
  H      -4.100144     -0.302176      1.609315
  H      -5.967113     -0.079387     -0.011301
  H      -5.839851     -1.189901     -2.245004
  H      -3.816891     -2.518745     -2.839609
  H      -1.960193     -2.765017     -1.202293
  H      -7.216948     -7.395220      7.191672
  H      -8.530448     -6.541657      6.380379
  H      -7.488345     -7.646738      5.450256
  H      -5.632539     -6.049876      6.164445
  H      -6.470794     -3.892658      5.155971
  H      -8.006273     -4.396374      3.265936
  H      -8.486811     -5.892353      4.058907
  H     -10.617385     -4.259946      3.488543
  H     -12.339961     -2.949338      4.690499
  H     -11.850781     -2.017087      6.950243
  H      -9.625451     -2.436877      7.999229
  H      -7.913826     -3.782013      6.814872
  H      -2.764988     -6.398365      8.826109
  H      -3.753527     -6.810933      7.395588
  H      -4.501878     -6.059933      8.828405
  H      -4.240913     -4.317525      7.381002
  H      -2.349674     -3.477835      6.406238
  H      -0.259742     -4.791039      6.300134
  H      -0.900392     -5.935180      7.487421
  H      -0.291797     -5.590375      9.693538
  H       0.451215     -4.123225     11.544894
  H       0.659191     -1.672628     11.182860
  H       0.135191     -0.712191      8.953814
  H      -0.593428     -2.179847      7.103535
  N      -4.356303     -2.464513      4.969778
  H      -4.714845     -1.848846      4.232946
  H      -3.525479     -1.996371      5.353301
  H      -5.072130     -2.464942      5.702521
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.606408857807
  N      -2.885926     -3.688841      2.512143
  C      -2.447849     -4.618016      1.469108
  C      -2.229733     -5.997410      2.074041
  N      -3.340752     -6.316197      3.010873
  C      -4.573177     -6.750155      2.295290
  C      -5.778081     -6.564931      3.201234
  N      -5.663028     -5.265940      3.859417
  Mo     -3.858499     -4.482128      4.042720
  N      -2.699450     -5.260746      5.400639
  C      -2.075952     -6.553316      5.108807
  C      -2.922004     -7.272656      4.070654
  H      -2.011649     -7.189392      6.004856
  H      -1.039562     -6.415314      4.748603
  H      -3.836411     -7.651186      4.547191
  H      -2.384801     -8.128028      3.627726
  H      -6.694959     -6.635126      2.591152
  H      -5.831941     -7.383289      3.942848
  H      -4.668375     -6.101638      1.413645
  H      -4.472229     -7.793200      1.950756
  H      -1.502100     -4.297121      1.008803
  H      -3.190855     -4.658441      0.653509
  H      -1.301006     -5.993465      2.661095
  H      -2.146710     -6.782560      1.302502
  C       0.163011     -1.945279      3.426001
  N      -1.189635     -2.440612      3.680435
  C      -2.246576     -2.378065      2.637321
  C      -1.788769     -1.749529      1.308079
  C      -2.923502     -1.585062      0.327879
  C      -4.041177     -0.800581      0.647961
  C      -5.094542     -0.656579     -0.253493
  C      -5.046265     -1.291420     -1.498509
  C      -3.934814     -2.063985     -1.834707
  C      -2.885153     -2.209595     -0.925940
  C      -7.525773     -6.909578      6.222876
  N      -6.618052     -5.778136      6.056762
  C      -6.701003     -4.938653      4.850948
  C      -8.104308     -4.870435      4.243542
  C      -9.124602     -4.089095      5.046412
  C     -10.374658     -3.815597      4.464227
  C     -11.338743     -3.069863      5.142531
  C     -11.070003     -2.579689      6.422492
  C      -9.835719     -2.853434      7.016009
  C      -8.869213     -3.602319      6.334122
  C      -3.595398     -6.113573      8.174305
  N      -3.348654     -4.740002      7.739043
  C      -2.374991     -4.555650      6.670792
  C      -0.941148     -4.864051      7.136848
  C      -0.492904     -3.969787      8.263637
  C      -0.207746     -4.503518      9.524156
  C       0.202599     -3.682176     10.575243
  C       0.332383     -2.307913     10.376418
  C       0.057175     -1.763482      9.119223
  C      -0.349130     -2.588522      8.071740
  H       0.685952     -2.423593      2.576025
  H       0.764105     -2.123625      4.329872
  H       0.159773     -0.856444      3.251991
  H      -1.177774     -3.391867      4.055546
  H      -3.035073     -1.696949      3.005575
  H      -0.976590     -2.333929      0.854238
  H      -1.359453     -0.764929      1.551151
  H      -4.079153     -0.278188      1.607665
  H      -5.952460     -0.037794      0.011513
  H      -5.866011     -1.175225     -2.206710
  H      -3.880578     -2.551843     -2.810109
  H      -2.016378     -2.812984     -1.197246
  H      -7.252664     -7.429767      7.151092
  H      -8.557316     -6.549868      6.343908
  H      -7.515597     -7.652077      5.401793
  H      -5.646937     -6.073720      6.157187
  H      -6.464490     -3.906423      5.163524
  H      -7.995090     -4.388159      3.258672
  H      -8.487896     -5.882721      4.040754
  H     -10.590295     -4.187559      3.460502
  H     -12.302023     -2.864756      4.668211
  H     -11.822159     -1.993078      6.953685
  H      -9.619229     -2.485281      8.018762
  H      -7.920078     -3.839632      6.825045
  H      -2.742520     -6.492924      8.754625
  H      -3.797779     -6.823147      7.347414
  H      -4.473984     -6.112302      8.833342
  H      -4.238696     -4.318043      7.450166
  H      -2.392342     -3.479110      6.437529
  H      -0.271262     -4.739446      6.270324
  H      -0.858695     -5.912860      7.453973
  H      -0.309295     -5.578885      9.683720
  H       0.420681     -4.118118     11.550991
  H       0.651873     -1.662830     11.195742
  H       0.166552     -0.690741      8.956660
  H      -0.550781     -2.154295      7.088721
  N      -4.361938     -2.463454      4.954598
  H      -4.734828     -1.859038      4.212809
  H      -3.530730     -1.981975      5.322681
  H      -5.068333     -2.462639      5.697779
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661744-ahbt/orca E -5813.607173699872
  N      -2.860166     -3.687765      2.507071
  C      -2.412302     -4.622909      1.473362
  C      -2.223491     -6.005848      2.082551
  N      -3.349396     -6.308464      3.009236
  C      -4.581357     -6.724778      2.281676
  C      -5.791693     -6.527993      3.178066
  N      -5.665477     -5.236819      3.849060
  Mo     -3.852502     -4.467493      4.031993
  N      -2.708673     -5.256750      5.401172
  C      -2.103693     -6.558048      5.115329
  C      -2.952936     -7.269140      4.074719
  H      -2.051674     -7.195546      6.011875
  H      -1.062326     -6.437638      4.761726
  H      -3.875365     -7.633069      4.546448
  H      -2.423818     -8.133551      3.638011
  H      -6.702737     -6.579120      2.557408
  H      -5.866391     -7.352235      3.910802
  H      -4.661436     -6.070875      1.402377
  H      -4.490576     -7.766946      1.932925
  H      -1.452505     -4.316369      1.032382
  H      -3.137191     -4.655570      0.641886
  H      -1.301705     -6.016270      2.679237
  H      -2.143578     -6.792018      1.312203
  C       0.177995     -1.932354      3.422468
  N      -1.164231     -2.440438      3.670923
  C      -2.220242     -2.378156      2.631692
  C      -1.757775     -1.751749      1.301492
  C      -2.893826     -1.598255      0.320423
  C      -4.015222     -0.812553      0.633509
  C      -5.076575     -0.684969     -0.263873
  C      -5.031478     -1.334675     -1.498267
  C      -3.915044     -2.106848     -1.828278
  C      -2.858431     -2.237762     -0.923267
  C      -7.538149     -6.885760      6.192296
  N      -6.621919     -5.755149      6.040317
  C      -6.699949     -4.908559      4.842194
  C      -8.104523     -4.834490      4.239230
  C      -9.120769     -4.075002      5.065840
  C     -10.365979     -3.777804      4.491727
  C     -11.329968     -3.067812      5.204115
  C     -11.065896     -2.638733      6.511031
  C      -9.835234     -2.931952      7.093870
  C      -8.868936     -3.644223      6.377380
  C      -3.598640     -6.184361      8.141229
  N      -3.350725     -4.799502      7.755238
  C      -2.393674     -4.571360      6.682185
  C      -0.943090     -4.848883      7.129426
  C      -0.503255     -3.948398      8.253005
  C      -0.243021     -4.466887      9.524577
  C       0.150532     -3.633401     10.570332
  C       0.288142     -2.262481     10.356052
  C       0.037450     -1.732873      9.088849
  C      -0.352309     -2.570220      8.045839
  H       0.698976     -2.383021      2.558094
  H       0.783205     -2.128626      4.315576
  H       0.164233     -0.846020      3.277293
  H      -1.146230     -3.389262      4.037439
  H      -3.008791     -1.696411      2.996764
  H      -0.941747     -2.333009      0.849731
  H      -1.335556     -0.763427      1.541573
  H      -4.051701     -0.281508      1.586165
  H      -5.939134     -0.067226     -0.003716
  H      -5.858476     -1.231335     -2.203792
  H      -3.864015     -2.606050     -2.795581
  H      -1.986698     -2.841607     -1.189203
  H      -7.265934     -7.424172      7.113356
  H      -8.569973     -6.520996      6.322214
  H      -7.534995     -7.616969      5.360255
  H      -5.647693     -6.060756      6.138222
  H      -6.458605     -3.879109      5.163345
  H      -8.003501     -4.335584      3.262598
  H      -8.484408     -5.844880      4.020584
  H     -10.577650     -4.107251      3.469295
  H     -12.290551     -2.847158      4.738009
  H     -11.818092     -2.082613      7.071454
  H      -9.622635     -2.611041      8.117390
  H      -7.925472     -3.900511      6.859308
  H      -2.723309     -6.604755      8.664820
  H      -3.852081     -6.856034      7.294636
  H      -4.446517     -6.194864      8.837476
  H      -4.243311     -4.361345      7.503782
  H      -2.442728     -3.492278      6.471647
  H      -0.291411     -4.700408      6.254510
  H      -0.829969     -5.897950      7.435281
  H      -0.350494     -5.539839      9.696343
  H       0.349736     -4.056944     11.554649
  H       0.595005     -1.608595     11.171155
  H       0.153438     -0.662260      8.914155
  H      -0.536469     -2.149425      7.053920
  N      -4.347154     -2.448210      4.951678
  H      -4.733625     -1.843100      4.219654
  H      -3.512208     -1.968037      5.305394
  H      -5.039580     -2.452086      5.709144
