114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.288362203321
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
  N      -4.464246     -2.718375      5.123639
  H      -5.114904     -2.051436      4.711088
  H      -3.615357     -2.192976      5.327856
  H      -4.859990     -2.974769      6.026972
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.309265665015
  N      -2.608330     -3.608205      2.687353
  C      -1.945942     -4.602329      1.844911
  C      -2.281898     -6.019600      2.283088
  N      -3.695984     -6.076733      2.669932
  C      -4.578209     -5.951676      1.508581
  C      -5.964777     -5.517376      1.956539
  N      -5.913825     -4.505435      3.014625
  Mo     -4.057182     -4.402372      3.910332
  N      -3.180114     -5.683872      5.225647
  C      -3.292729     -7.088076      4.853081
  C      -3.994549     -7.246793      3.502023
  H      -3.863105     -7.671331      5.600520
  H      -2.302708     -7.572733      4.783982
  H      -5.080235     -7.280765      3.650565
  H      -3.682028     -8.184633      3.011263
  H      -6.473844     -5.138916      1.053926
  H      -6.540092     -6.407126      2.277106
  H      -4.163353     -5.164861      0.868259
  H      -4.628754     -6.889245      0.928661
  H      -0.846704     -4.510294      1.893636
  H      -2.211472     -4.476043      0.778705
  H      -1.687259     -6.260122      3.169177
  H      -2.046414     -6.747428      1.487961
  C      -2.445540     -2.255554      2.110785
  C      -0.988244     -1.969982      1.669582
  C       0.074748     -2.080572      2.765921
  C       1.471945     -1.825596      2.192876
  C       2.592848     -2.054585      3.194170
  Cl      2.814211     -3.811384      3.539170
  C      -2.904755     -1.192359      3.120292
  C      -3.000568      0.230441      2.575730
  C      -3.973378      0.275209      1.397646
  C      -3.540411     -0.711651      0.315481
  C      -3.390517     -2.126896      0.875545
  C      -7.288074     -4.217479      3.475289
  C      -7.855905     -5.349004      4.407492
  C      -7.026599     -5.631750      5.662332
  C      -7.225940     -7.035275      6.242382
  C      -8.631900     -7.220243      6.791942
  Cl     -8.814474     -8.843013      7.551543
  C      -7.392992     -2.887212      4.252329
  C      -7.010304     -1.683539      3.380006
  C      -7.959530     -1.573418      2.187313
  C      -7.937382     -2.878296      1.387716
  C      -8.285497     -4.063060      2.294639
  C      -2.528909     -5.432223      6.524826
  C      -3.630912     -5.515990      7.621252
  C      -3.267691     -5.080972      9.039729
  C      -4.484367     -5.176168      9.964778
  C      -4.184592     -4.752778     11.394607
  Cl     -3.033883     -5.887142     12.196787
  C      -1.405875     -6.442506      6.863794
  C      -0.168481     -6.191257      6.000824
  C       0.510326     -4.868509      6.408013
  C      -0.485712     -3.925995      7.099292
  C      -1.880094     -4.013098      6.477043
  H      -0.722334     -2.647721      0.847121
  H      -0.953370     -0.956268      1.255201
  H       0.039597     -3.076749      3.227220
  H      -0.119981     -1.344177      3.557351
  H       1.639618     -2.468761      1.318116
  H       1.539366     -0.781123      1.853071
  H       2.381995     -1.576213      4.156393
  H       3.555162     -1.704346      2.808937
  H      -3.907431     -1.496754      3.412426
  H      -2.245869     -1.223121      3.999336
  H      -2.014885      0.600551      2.263046
  H      -3.354763      0.895507      3.375682
  H      -4.022547      1.290693      0.982233
  H      -4.982580      0.004436      1.751240
  H      -2.591445     -0.378412     -0.127621
  H      -4.282834     -0.728944     -0.494826
  H      -3.037700     -2.783337      0.068104
  H      -4.374586     -2.499042      1.200834
  H      -8.871787     -5.053905      4.697537
  H      -7.945204     -6.270735      3.814563
  H      -7.273989     -4.897874      6.442387
  H      -5.960358     -5.503234      5.403503
  H      -6.506541     -7.199876      7.056318
  H      -7.038364     -7.794807      5.470745
  H      -9.389816     -7.164422      6.005068
  H      -8.854443     -6.487143      7.574491
  H      -6.771070     -2.949979      5.144295
  H      -8.433047     -2.774623      4.585416
  H      -7.035680     -0.755454      3.969837
  H      -5.987901     -1.833842      2.998155
  H      -7.670918     -0.729446      1.546159
  H      -8.981561     -1.384552      2.547736
  H      -6.933788     -3.018405      0.960675
  H      -8.652092     -2.827549      0.555063
  H      -8.356203     -4.989483      1.711231
  H      -9.279832     -3.890456      2.729371
  H      -4.481707     -4.913285      7.269326
  H      -3.970901     -6.561524      7.660820
  H      -2.474619     -5.721878      9.443359
  H      -2.895849     -4.046947      9.044566
  H      -4.868581     -6.205949      9.964320
  H      -5.285677     -4.520151      9.591277
  H      -3.712134     -3.765451     11.431155
  H      -5.087562     -4.755295     12.012566
  H      -1.760878     -7.474286      6.762977
  H      -1.129740     -6.316598      7.916661
  H      -0.473643     -6.132947      4.946795
  H       0.536914     -7.027348      6.089625
  H       1.349589     -5.067165      7.087433
  H       0.925777     -4.382797      5.516248
  H      -0.124915     -2.890961      7.027429
  H      -0.546252     -4.167068      8.168625
  H      -2.525153     -3.296075      7.002740
  H      -1.820374     -3.724579      5.416389
  N      -4.380565     -2.771728      5.297123
  H      -5.041809     -2.071634      4.951319
  H      -3.519172     -2.260626      5.510074
  H      -4.753305     -3.088033      6.199640
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.316401569259
  N      -2.609633     -3.621584      2.648760
  C      -1.922579     -4.627051      1.808295
  C      -2.242456     -6.047269      2.253376
  N      -3.678439     -6.107547      2.643437
  C      -4.577600     -5.987584      1.468703
  C      -5.956763     -5.549208      1.930597
  N      -5.895016     -4.518842      2.997226
  Mo     -4.044015     -4.391506      3.882175
  N      -3.199267     -5.667130      5.208461
  C      -3.296532     -7.094167      4.856506
  C      -3.987588     -7.280831      3.503500
  H      -3.869330     -7.667806      5.608457
  H      -2.297936     -7.564435      4.815807
  H      -5.079818     -7.314680      3.640831
  H      -3.671674     -8.223176      3.024201
  H      -6.475917     -5.174377      1.034208
  H      -6.533892     -6.430515      2.266864
  H      -4.159036     -5.208277      0.815704
  H      -4.629924     -6.930626      0.898387
  H      -0.824768     -4.518144      1.857585
  H      -2.188808     -4.502275      0.743246
  H      -1.647014     -6.287945      3.144092
  H      -2.006482     -6.780810      1.463747
  C      -2.461921     -2.248307      2.070277
  C      -0.999151     -1.967701      1.650950
  C       0.060918     -2.101535      2.750241
  C       1.464565     -1.846662      2.190078
  C       2.589071     -2.100711      3.181008
  Cl      2.806305     -3.872597      3.499786
  C      -2.931993     -1.193687      3.091414
  C      -3.026771      0.234608      2.553041
  C      -3.985527      0.288379      1.358048
  C      -3.544047     -0.695983      0.271341
  C      -3.398508     -2.117932      0.825764
  C      -7.274041     -4.217212      3.491094
  C      -7.821777     -5.355743      4.416475
  C      -6.978440     -5.673683      5.657254
  C      -7.174443     -7.086670      6.220024
  C      -8.571374     -7.284300      6.788376
  Cl     -8.747718     -8.924449      7.525026
  C      -7.323673     -2.891548      4.290039
  C      -6.941147     -1.672798      3.431918
  C      -7.910234     -1.531746      2.252727
  C      -7.938752     -2.828412      1.430408
  C      -8.288283     -4.025628      2.327464
  C      -2.561698     -5.393539      6.532096
  C      -3.675722     -5.480121      7.615239
  C      -3.310419     -5.062615      9.040305
  C      -4.523055     -5.151050      9.973089
  C      -4.225143     -4.746046     11.408819
  Cl     -3.081526     -5.898317     12.211614
  C      -1.450306     -6.419211      6.856449
  C      -0.202810     -6.167058      6.003213
  C       0.484550     -4.848037      6.433402
  C      -0.507146     -3.904751      7.140814
  C      -1.899175     -3.969572      6.508100
  H      -0.729081     -2.634788      0.814918
  H      -0.960708     -0.945707      1.242853
  H       0.019368     -3.110137      3.200974
  H      -0.133163     -1.377326      3.561906
  H       1.631680     -2.474096      1.297507
  H       1.541659     -0.791660      1.865820
  H       2.388774     -1.635900      4.157208
  H       3.555656     -1.747895      2.799256
  H      -3.949055     -1.490391      3.381648
  H      -2.281839     -1.232996      3.984370
  H      -2.032051      0.610302      2.255265
  H      -3.386368      0.897205      3.358579
  H      -4.034006      1.311112      0.949401
  H      -5.004750      0.017095      1.701002
  H      -2.587287     -0.357540     -0.164766
  H      -4.277990     -0.709499     -0.552057
  H      -3.038045     -2.778854      0.019050
  H      -4.391643     -2.491939      1.137965
  H      -8.834172     -5.050323      4.726176
  H      -7.935357     -6.271668      3.807317
  H      -7.197280     -4.942458      6.457050
  H      -5.912082     -5.561633      5.396380
  H      -6.438883     -7.268895      7.022242
  H      -6.996307     -7.836701      5.429376
  H      -9.347656     -7.212346      6.014645
  H      -8.784393     -6.560931      7.588721
  H      -6.687755     -2.978492      5.183496
  H      -8.356724     -2.768045      4.652396
  H      -6.937324     -0.752488      4.042144
  H      -5.923479     -1.818446      3.022371
  H      -7.621570     -0.676487      1.618557
  H      -8.925390     -1.327198      2.639665
  H      -6.945313     -2.982288      0.969227
  H      -8.672778     -2.749118      0.612045
  H      -8.396552     -4.945937      1.733874
  H      -9.271893     -3.842487      2.792700
  H      -4.525869     -4.865721      7.264868
  H      -4.035684     -6.525826      7.640234
  H      -2.517086     -5.715227      9.439063
  H      -2.921917     -4.027726      9.054365
  H      -4.925028     -6.179351      9.963430
  H      -5.324270     -4.480465      9.605493
  H      -3.745025     -3.758048     11.459518
  H      -5.132511     -4.744512     12.026670
  H      -1.820571     -7.449067      6.744024
  H      -1.184544     -6.309102      7.919296
  H      -0.502956     -6.096400      4.942012
  H       0.497596     -7.012682      6.080492
  H       1.324558     -5.063168      7.113290
  H       0.910748     -4.347193      5.547789
  H      -0.137418     -2.866912      7.092664
  H      -0.578346     -4.161244      8.211071
  H      -2.549618     -3.248520      7.034470
  H      -1.816106     -3.655974      5.452816
  N      -4.398512     -2.749452      5.326208
  H      -5.067912     -2.042452      4.995494
  H      -3.537872     -2.234634      5.548887
  H      -4.769707     -3.086665      6.226391
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.319644487436
  N      -2.603791     -3.636819      2.618295
  C      -1.912353     -4.652289      1.793175
  C      -2.243780     -6.063029      2.252227
  N      -3.682529     -6.104892      2.636702
  C      -4.585670     -5.971044      1.465890
  C      -5.954913     -5.526895      1.941599
  N      -5.875936     -4.505269      3.015667
  Mo     -4.020915     -4.366709      3.866797
  N      -3.206863     -5.642332      5.196296
  C      -3.317292     -7.072098      4.856015
  C      -4.015086     -7.260681      3.510545
  H      -3.890430     -7.632722      5.616556
  H      -2.321575     -7.544414      4.816898
  H      -5.107090     -7.270052      3.642235
  H      -3.716629     -8.210437      3.036933
  H      -6.485949     -5.138607      1.058048
  H      -6.535974     -6.402250      2.283386
  H      -4.156571     -5.199794      0.812075
  H      -4.647489     -6.914446      0.898637
  H      -0.815968     -4.541813      1.846070
  H      -2.177034     -4.532085      0.727863
  H      -1.658741     -6.309212      3.147320
  H      -2.019661     -6.807074      1.470405
  C      -2.473830     -2.263627      2.034042
  C      -1.010006     -1.971416      1.634892
  C       0.037538     -2.110076      2.742611
  C       1.446988     -1.848605      2.205740
  C       2.558791     -2.118458      3.203342
  Cl      2.758470     -3.897106      3.511860
  C      -2.962454     -1.223520      3.058362
  C      -3.063294      0.203846      2.516289
  C      -4.000740      0.252506      1.304565
  C      -3.542167     -0.731903      0.224903
  C      -3.395811     -2.152082      0.783181
  C      -7.255447     -4.210642      3.524704
  C      -7.786629     -5.382588      4.399831
  C      -6.958657     -5.700066      5.647722
  C      -7.121957     -7.128243      6.179310
  C      -8.521802     -7.386891      6.711381
  Cl     -8.659336     -9.049061      7.408369
  C      -7.315317     -2.911397      4.358036
  C      -6.933668     -1.663687      3.549393
  C      -7.877852     -1.494019      2.354092
  C      -7.899479     -2.768539      1.499988
  C      -8.254549     -3.990251      2.357280
  C      -2.577337     -5.362613      6.531278
  C      -3.702007     -5.425406      7.600556
  C      -3.334878     -5.029582      9.030721
  C      -4.548880     -5.092122      9.961323
  C      -4.246904     -4.709910     11.400079
  Cl     -3.129500     -5.896178     12.193731
  C      -1.483120     -6.402568      6.868525
  C      -0.227187     -6.181835      6.022006
  C       0.476112     -4.868205      6.437146
  C      -0.502351     -3.906451      7.134974
  C      -1.892352     -3.952658      6.496782
  H      -0.727282     -2.624992      0.793252
  H      -0.973795     -0.947199      1.232600
  H      -0.005476     -3.120596      3.185188
  H      -0.168617     -1.399482      3.562164
  H       1.625186     -2.460084      1.304958
  H       1.531886     -0.790809      1.895313
  H       2.355540     -1.661944      4.181940
  H       3.531849     -1.771027      2.836074
  H      -3.982186     -1.524500      3.345447
  H      -2.325381     -1.261423      3.958743
  H      -2.067224      0.587077      2.235267
  H      -3.435251      0.864788      3.316129
  H      -4.051888      1.274267      0.896562
  H      -5.022576     -0.020109      1.631798
  H      -2.582793     -0.389509     -0.200438
  H      -4.262323     -0.749636     -0.609213
  H      -3.023279     -2.818092     -0.012736
  H      -4.390096     -2.530158      1.083774
  H      -8.815752     -5.116586      4.690259
  H      -7.863329     -6.286159      3.768409
  H      -7.202243     -4.987883      6.456445
  H      -5.888036     -5.559158      5.413838
  H      -6.397319     -7.303833      6.991196
  H      -6.899245     -7.854523      5.378754
  H      -9.284816     -7.322722      5.924924
  H      -8.778205     -6.689433      7.520871
  H      -6.708742     -3.023543      5.266651
  H      -8.354944     -2.805917      4.707207
  H      -6.949518     -0.764815      4.188922
  H      -5.907867     -1.777149      3.156478
  H      -7.580170     -0.622723      1.748301
  H      -8.898479     -1.295194      2.727941
  H      -6.904088     -2.910307      1.041040
  H      -8.623283     -2.667018      0.676340
  H      -8.356536     -4.894619      1.740012
  H      -9.242873     -3.825878      2.819159
  H      -4.534069     -4.787899      7.250211
  H      -4.097900     -6.457304      7.613211
  H      -2.558025     -5.701997      9.427238
  H      -2.916963     -4.007529      9.054955
  H      -4.983826     -6.105914      9.940675
  H      -5.331545     -4.397994      9.599702
  H      -3.746031     -3.734001     11.464951
  H      -5.154279     -4.693684     12.016047
  H      -1.871193     -7.425195      6.772362
  H      -1.224364     -6.285528      7.932093
  H      -0.519436     -6.124502      4.958901
  H       0.459884     -7.035923      6.112422
  H       1.312914     -5.086951      7.118469
  H       0.911527     -4.382214      5.549112
  H      -0.117499     -2.875297      7.085479
  H      -0.582078     -4.152911      8.206193
  H      -2.534298     -3.215483      7.006394
  H      -1.792656     -3.646103      5.440569
  N      -4.337758     -2.698259      5.330831
  H      -4.990787     -1.974871      5.009779
  H      -3.462395     -2.210163      5.546892
  H      -4.703906     -3.030786      6.231183
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.321275204018
  N      -2.612484     -3.615319      2.628394
  C      -1.894475     -4.617089      1.816859
  C      -2.217841     -6.028316      2.269758
  N      -3.655849     -6.088237      2.631109
  C      -4.550170     -5.951488      1.460549
  C      -5.924425     -5.536601      1.935422
  N      -5.856272     -4.534919      3.022216
  Mo     -4.015126     -4.349354      3.862426
  N      -3.222990     -5.623836      5.192858
  C      -3.313746     -7.050121      4.846648
  C      -3.996090     -7.238077      3.499805
  H      -3.881320     -7.619042      5.604459
  H      -2.310272     -7.503036      4.810975
  H      -5.087172     -7.247209      3.611118
  H      -3.688735     -8.184422      3.025573
  H      -6.461155     -5.134686      1.061667
  H      -6.496958     -6.420571      2.265147
  H      -4.119718     -5.174161      0.818382
  H      -4.593659     -6.892194      0.887214
  H      -0.802172     -4.485882      1.887249
  H      -2.147748     -4.493437      0.749419
  H      -1.649599     -6.278529      3.172150
  H      -1.981763     -6.769484      1.489242
  C      -2.499460     -2.243365      2.036030
  C      -1.035807     -1.952212      1.638943
  C       0.011280     -2.089363      2.742710
  C       1.419094     -1.828971      2.207288
  C       2.531163     -2.113447      3.196440
  Cl      2.714503     -3.896857      3.493763
  C      -2.985344     -1.198651      3.049831
  C      -3.078696      0.221030      2.484505
  C      -4.005144      0.258851      1.267145
  C      -3.550307     -0.744659      0.206465
  C      -3.414014     -2.156659      0.786175
  C      -7.239249     -4.229331      3.528847
  C      -7.775438     -5.392029      4.399910
  C      -6.973559     -5.682204      5.665888
  C      -7.151080     -7.101093      6.215129
  C      -8.561685     -7.356490      6.714463
  Cl     -8.714847     -9.010823      7.425740
  C      -7.282363     -2.926045      4.345394
  C      -6.904555     -1.689362      3.529382
  C      -7.835853     -1.521973      2.326642
  C      -7.867589     -2.802544      1.489620
  C      -8.230870     -4.008770      2.355800
  C      -2.591529     -5.355336      6.537432
  C      -3.712526     -5.407269      7.604719
  C      -3.325946     -5.041315      9.036969
  C      -4.525144     -5.088643      9.983803
  C      -4.195488     -4.733775     11.420724
  Cl     -3.085803     -5.951021     12.177768
  C      -1.514521     -6.417217      6.864202
  C      -0.260199     -6.224082      6.014310
  C       0.469001     -4.926800      6.422391
  C      -0.483103     -3.954701      7.134399
  C      -1.878632     -3.965764      6.506752
  H      -0.754408     -2.602402      0.795771
  H      -0.997932     -0.931472      1.231479
  H      -0.030129     -3.096289      3.185784
  H      -0.193889     -1.385690      3.565661
  H       1.593358     -2.428027      1.299272
  H       1.511156     -0.771516      1.904599
  H       2.340332     -1.663921      4.178839
  H       3.505520     -1.775392      2.828598
  H      -4.004242     -1.487485      3.344306
  H      -2.354473     -1.228263      3.950553
  H      -2.080223      0.594132      2.205490
  H      -3.447437      0.896689      3.270950
  H      -4.050656      1.273564      0.846211
  H      -5.028072      0.002434      1.591272
  H      -2.588889     -0.416260     -0.220359
  H      -4.263704     -0.768566     -0.630937
  H      -3.043256     -2.840417      0.007229
  H      -4.409976     -2.524578      1.088270
  H      -8.814471     -5.136999      4.660916
  H      -7.837565     -6.303922      3.783906
  H      -7.222375     -4.954281      6.455491
  H      -5.896384     -5.549697      5.455531
  H      -6.446359     -7.266586      7.042862
  H      -6.906521     -7.837011      5.432099
  H      -9.305864     -7.301736      5.911662
  H      -8.840711     -6.651574      7.507595
  H      -6.686311     -3.030633      5.259964
  H      -8.320676     -2.813604      4.696112
  H      -6.920446     -0.787819      4.162012
  H      -5.879962     -1.798768      3.141060
  H      -7.527100     -0.661485      1.714579
  H      -8.854524     -1.304598      2.690874
  H      -6.877167     -2.959919      1.029901
  H      -8.587694     -2.702564      0.664631
  H      -8.343983     -4.917310      1.750497
  H      -9.217873     -3.834309      2.814629
  H      -4.532257     -4.748351      7.271449
  H      -4.138801     -6.424677      7.602764
  H      -2.557787     -5.731050      9.415118
  H      -2.883285     -4.032474      9.070742
  H      -4.987685     -6.087790      9.956387
  H      -5.297425     -4.374723      9.645363
  H      -3.677708     -3.769353     11.495197
  H      -5.090834     -4.711111     12.051073
  H      -1.925638     -7.428911      6.776044
  H      -1.249860     -6.308323      7.925622
  H      -0.555278     -6.166109      4.954290
  H       0.409581     -7.090355      6.100800
  H       1.309399     -5.161375      7.091500
  H       0.903757     -4.446421      5.534386
  H      -0.079291     -2.932292      7.094645
  H      -0.559063     -4.207197      8.202692
  H      -2.498456     -3.219424      7.021864
  H      -1.776000     -3.649882      5.454008
  N      -4.401505     -2.695585      5.367991
  H      -5.068892     -1.985431      5.055874
  H      -3.540115     -2.197267      5.599958
  H      -4.762189     -3.058434      6.254595
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.321571376970
  N      -2.598141     -3.618140      2.602634
  C      -1.888027     -4.624794      1.792714
  C      -2.218726     -6.029080      2.255734
  N      -3.651614     -6.078551      2.624284
  C      -4.547881     -5.937241      1.458782
  C      -5.919057     -5.520055      1.937143
  N      -5.844600     -4.531424      3.032997
  Mo     -3.996553     -4.328653      3.846463
  N      -3.226170     -5.598388      5.190090
  C      -3.311167     -7.025258      4.846457
  C      -3.996583     -7.217208      3.502322
  H      -3.875158     -7.594341      5.607217
  H      -2.305751     -7.474932      4.808974
  H      -5.087309     -7.217448      3.614806
  H      -3.696951     -8.170179      3.034129
  H      -6.456057     -5.106896      1.069074
  H      -6.494754     -6.405614      2.258876
  H      -4.115452     -5.161340      0.816255
  H      -4.594776     -6.878117      0.884081
  H      -0.795073     -4.499621      1.861592
  H      -2.142750     -4.503902      0.725127
  H      -1.647541     -6.279775      3.155897
  H      -1.992366     -6.776861      1.477249
  C      -2.467335     -2.241846      2.018581
  C      -1.008143     -1.972412      1.581924
  C       0.070634     -2.135693      2.650274
  C       1.463419     -1.884528      2.072758
  C       2.604672     -2.210702      3.014282
  Cl      2.764762     -4.003302      3.265316
  C      -2.898830     -1.195895      3.054247
  C      -2.978403      0.230427      2.501994
  C      -3.934086      0.298583      1.309703
  C      -3.533007     -0.707104      0.230631
  C      -3.415849     -2.125387      0.798476
  C      -7.230526     -4.246181      3.556164
  C      -7.739883     -5.432724      4.411932
  C      -6.929750     -5.729510      5.670536
  C      -7.097098     -7.156790      6.202358
  C      -8.505808     -7.430810      6.696487
  Cl     -8.645844     -9.096865      7.381064
  C      -7.287217     -2.958510      4.392343
  C      -6.953744     -1.700120      3.592772
  C      -7.900239     -1.530499      2.403023
  C      -7.916177     -2.797038      1.546682
  C      -8.242056     -4.022132      2.398277
  C      -2.623596     -5.324238      6.549473
  C      -3.764859     -5.400874      7.591161
  C      -3.412253     -5.038418      9.033092
  C      -4.625793     -5.112681      9.958827
  C      -4.325483     -4.761058     11.402934
  Cl     -3.199760     -5.958217     12.167655
  C      -1.533219     -6.365024      6.903550
  C      -0.261470     -6.148055      6.087098
  C       0.428325     -4.832743      6.505686
  C      -0.559465     -3.881486      7.194683
  C      -1.940393     -3.921177      6.535292
  H      -0.763578     -2.616091      0.722157
  H      -0.962751     -0.948872      1.182810
  H       0.031775     -3.147105      3.083200
  H      -0.099729     -1.441375      3.489081
  H       1.596634     -2.462097      1.143928
  H       1.563493     -0.821745      1.791543
  H       2.459774     -1.780794      4.013229
  H       3.571906     -1.884062      2.617897
  H      -3.911535     -1.463938      3.383223
  H      -2.240053     -1.245287      3.933599
  H      -1.979569      0.584719      2.200841
  H      -3.311696      0.908435      3.302401
  H      -3.966544      1.317479      0.897327
  H      -4.955275      0.066226      1.658152
  H      -2.576014     -0.400083     -0.221264
  H      -4.269524     -0.706550     -0.587115
  H      -3.088615     -2.815236      0.005698
  H      -4.411933     -2.467733      1.129348
  H      -8.784773     -5.207311      4.678457
  H      -7.787459     -6.336733      3.783118
  H      -7.177353     -5.012082      6.469917
  H      -5.855074     -5.587713      5.457143
  H      -6.390917     -7.328694      7.027620
  H      -6.845424     -7.880449      5.410011
  H      -9.250360     -7.369764      5.894341
  H      -8.791960     -6.740898      7.500441
  H      -6.679637     -3.063067      5.298549
  H      -8.323261     -2.875491      4.760558
  H      -6.985276     -0.810533      4.242323
  H      -5.931037     -1.773687      3.190322
  H      -7.612462     -0.655222      1.801694
  H      -8.919074     -1.335294      2.779580
  H      -6.930295     -2.927092      1.068948
  H      -8.650130     -2.698517      0.733276
  H      -8.350358     -4.923622      1.781477
  H      -9.225726     -3.873031      2.873395
  H      -4.588328     -4.752137      7.248070
  H      -4.177925     -6.423722      7.572895
  H      -2.637777     -5.715529      9.420882
  H      -2.987456     -4.022291      9.080982
  H      -5.072213     -6.118783      9.917936
  H      -5.405315     -4.410230      9.612642
  H      -3.830877     -3.785783     11.493344
  H      -5.230290     -4.764069     12.020386
  H      -1.922677     -7.385545      6.811526
  H      -1.296619     -6.248965      7.970614
  H      -0.527518     -6.103720      5.018739
  H       0.424196     -6.999424      6.197168
  H       1.261048     -5.045145      7.192056
  H       0.870385     -4.344641      5.625708
  H      -0.176467     -2.850403      7.166369
  H      -0.654346     -4.136700      8.260936
  H      -2.586630     -3.187420      7.037647
  H      -1.822472     -3.600016      5.485850
  N      -4.361106     -2.653522      5.350924
  H      -5.024384     -1.938994      5.040373
  H      -3.489146     -2.166016      5.570820
  H      -4.715027     -3.012520      6.242622
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322027627263
  N      -2.598893     -3.634944      2.566676
  C      -1.894314     -4.649387      1.761192
  C      -2.238121     -6.048692      2.231929
  N      -3.668030     -6.082263      2.609140
  C      -4.567986     -5.932434      1.449070
  C      -5.935671     -5.506077      1.932400
  N      -5.848075     -4.534670      3.041204
  Mo     -3.989338     -4.325440      3.826175
  N      -3.226625     -5.597607      5.174329
  C      -3.323081     -7.024097      4.832752
  C      -4.021370     -7.212283      3.494385
  H      -3.881519     -7.590787      5.599934
  H      -2.320095     -7.480847      4.783143
  H      -5.111639     -7.197665      3.616809
  H      -3.738560     -8.173222      3.029588
  H      -6.467819     -5.076023      1.069479
  H      -6.520830     -6.391686      2.240186
  H      -4.134238     -5.156673      0.806280
  H      -4.623115     -6.871483      0.870234
  H      -0.800571     -4.533833      1.830387
  H      -2.146615     -4.534174      0.691934
  H      -1.661859     -6.301193      3.129054
  H      -2.021919     -6.802140      1.454467
  C      -2.466658     -2.257438      1.983012
  C      -0.997033     -1.959770      1.595631
  C       0.032269     -2.062864      2.718830
  C       1.450379     -1.815497      2.205299
  C       2.538659     -2.099209      3.221450
  Cl      2.668366     -3.877022      3.573182
  C      -2.948859     -1.216385      3.002332
  C      -3.036173      0.208375      2.446689
  C      -3.949372      0.258544      1.220233
  C      -3.498786     -0.743894      0.157276
  C      -3.381910     -2.157469      0.736096
  C      -7.230861     -4.246135      3.573612
  C      -7.737458     -5.437887      4.428545
  C      -6.933666     -5.729858      5.693543
  C      -7.116987     -7.150780      6.239342
  C      -8.533599     -7.410831      6.719179
  Cl     -8.691934     -9.069712      7.415487
  C      -7.279453     -2.963257      4.417072
  C      -6.949880     -1.700349      3.620988
  C      -7.902031     -1.521230      2.436653
  C      -7.929104     -2.784369      1.574907
  C      -8.252334     -4.011736      2.424784
  C      -2.601866     -5.332418      6.525221
  C      -3.739424     -5.379757      7.572472
  C      -3.375206     -5.034287      9.015594
  C      -4.591642     -5.080844      9.939306
  C      -4.281658     -4.748428     11.386848
  Cl     -3.183944     -5.977433     12.140660
  C      -1.535767     -6.399508      6.878963
  C      -0.261917     -6.221421      6.055882
  C       0.463440     -4.919657      6.459985
  C      -0.495678     -3.939665      7.149926
  C      -1.883336     -3.946669      6.501075
  H      -0.699431     -2.619707      0.764800
  H      -0.957386     -0.945836      1.171998
  H      -0.013824     -3.057049      3.189739
  H      -0.190687     -1.339305      3.520463
  H       1.637841     -2.424582      1.305851
  H       1.558021     -0.761765      1.892160
  H       2.344280     -1.618871      4.189040
  H       3.528768     -1.798822      2.860741
  H      -3.965567     -1.502629      3.303334
  H      -2.314716     -1.252548      3.901542
  H      -2.033423      0.581966      2.182629
  H      -3.411976      0.880925      3.233644
  H      -3.980148      1.276507      0.803488
  H      -4.981536      0.014360      1.532617
  H      -2.531511     -0.425787     -0.265199
  H      -4.209448     -0.755335     -0.683842
  H      -3.026706     -2.849064     -0.043719
  H      -4.384025     -2.506940      1.042180
  H      -8.786979     -5.223966      4.688354
  H      -7.774119     -6.343451      3.799543
  H      -7.178962     -5.002787      6.485698
  H      -5.858549     -5.597708      5.481681
  H      -6.421255     -7.318721      7.075843
  H      -6.860295     -7.884941      5.457570
  H      -9.268269     -7.352398      5.907098
  H      -8.825307     -6.712367      7.514531
  H      -6.664940     -3.072397      5.317974
  H      -8.313120     -2.880082      4.794445
  H      -6.979844     -0.813987      4.276528
  H      -5.926555     -1.770907      3.213085
  H      -7.608943     -0.645957      1.836877
  H      -8.918636     -1.318873      2.816893
  H      -6.947576     -2.915427      1.086912
  H      -8.670561     -2.679847      0.767966
  H      -8.370683     -4.911374      1.805522
  H      -9.231542     -3.859851      2.908944
  H      -4.544900     -4.704525      7.236744
  H      -4.183637     -6.390209      7.550752
  H      -2.619105     -5.734258      9.400143
  H      -2.923021     -4.029415      9.068283
  H      -5.067628     -6.073815      9.889872
  H      -5.350685     -4.353095      9.597855
  H      -3.764297     -3.785269     11.485588
  H      -5.186450     -4.736772     12.005308
  H      -1.952704     -7.411458      6.796621
  H      -1.288909     -6.283393      7.943835
  H      -0.528586     -6.181227      4.986805
  H       0.401924     -7.089668      6.173785
  H       1.297380     -5.146854      7.141136
  H       0.910880     -4.448660      5.572555
  H      -0.086269     -2.918204      7.115716
  H      -0.589495     -4.189147      8.218178
  H      -2.505136     -3.193595      7.008957
  H      -1.768028     -3.631543      5.449461
  N      -4.318704     -2.627124      5.319430
  H      -4.983799     -1.911814      5.011900
  H      -3.436001     -2.145445      5.515388
  H      -4.657196     -2.978214      6.221820
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322433878354
  N      -2.595786     -3.612455      2.581731
  C      -1.878957     -4.618914      1.776926
  C      -2.215272     -6.024770      2.239259
  N      -3.646866     -6.069543      2.613489
  C      -4.547516     -5.920377      1.452804
  C      -5.920170     -5.503446      1.936063
  N      -5.838042     -4.540131      3.051995
  Mo     -3.981032     -4.324042      3.840995
  N      -3.211115     -5.602103      5.182743
  C      -3.299402     -7.026270      4.830449
  C      -3.994818     -7.209192      3.489586
  H      -3.855923     -7.602403      5.591753
  H      -2.294357     -7.478106      4.778783
  H      -5.085482     -7.201956      3.612355
  H      -3.706700     -8.165610      3.019968
  H      -6.449933     -5.068853      1.073403
  H      -6.503741     -6.393939      2.232937
  H      -4.120372     -5.137397      0.814157
  H      -4.596242     -6.855607      0.868200
  H      -0.786085     -4.495097      1.852686
  H      -2.125270     -4.502919      0.706405
  H      -1.637385     -6.276498      3.136034
  H      -1.990327     -6.771839      1.458776
  C      -2.481149     -2.239084      1.987219
  C      -1.018846     -1.938160      1.579867
  C       0.028724     -2.053013      2.685133
  C       1.438102     -1.801160      2.148421
  C       2.546199     -2.101827      3.138607
  Cl      2.682805     -3.884701      3.458953
  C      -2.967982     -1.191195      2.998716
  C      -3.065183      0.228181      2.431423
  C      -3.983170      0.263694      1.207355
  C      -3.533795     -0.748145      0.152138
  C      -3.407050     -2.155163      0.745284
  C      -7.218688     -4.246333      3.575013
  C      -7.730258     -5.428539      4.439867
  C      -6.933704     -5.702114      5.713933
  C      -7.126040     -7.111948      6.284687
  C      -8.547609     -7.358461      6.757837
  Cl     -8.716617     -9.003092      7.485146
  C      -7.263370     -2.953692      4.405957
  C      -6.916744     -1.703222      3.595852
  C      -7.861352     -1.532161      2.403736
  C      -7.892671     -2.805984      1.555905
  C      -8.230431     -4.022479      2.417847
  C      -2.595889     -5.347046      6.537168
  C      -3.743841     -5.396975      7.574694
  C      -3.394233     -5.069514      9.025852
  C      -4.624494     -5.115154      9.931746
  C      -4.332083     -4.803262     11.387966
  Cl     -3.256664     -6.051140     12.142706
  C      -1.536661     -6.420185      6.890039
  C      -0.254765     -6.238624      6.079588
  C       0.470458     -4.941888      6.501694
  C      -0.492438     -3.963969      7.190311
  C      -1.873508     -3.962593      6.528594
  H      -0.734603     -2.594465      0.741775
  H      -0.985992     -0.921468      1.162175
  H      -0.011402     -3.052968      3.145929
  H      -0.179824     -1.335914      3.496145
  H       1.606824     -2.396959      1.236543
  H       1.541256     -0.742684      1.850355
  H       2.371297     -1.635660      4.116734
  H       3.528739     -1.796188      2.762125
  H      -3.983129     -1.482937      3.303942
  H      -2.329978     -1.214458      3.895963
  H      -2.065339      0.605576      2.161520
  H      -3.443731      0.904263      3.213885
  H      -4.017319      1.277451      0.780538
  H      -5.013353      0.020059      1.525436
  H      -2.570341     -0.430129     -0.279021
  H      -4.249690     -0.771660     -0.684184
  H      -3.055254     -2.853221     -0.030550
  H      -4.405301     -2.504827      1.063462
  H      -8.781749     -5.213706      4.689871
  H      -7.757619     -6.341544      3.820438
  H      -7.182624     -4.960759      6.491865
  H      -5.857443     -5.576097      5.503715
  H      -6.438562     -7.265172      7.130861
  H      -6.865140     -7.861769      5.519414
  H      -9.274808     -7.313885      5.938285
  H      -8.843362     -6.643830      7.537102
  H      -6.649256     -3.057121      5.308231
  H      -8.297004     -2.857367      4.778554
  H      -6.943848     -0.808534      4.239863
  H      -5.891275     -1.789818      3.196010
  H      -7.556281     -0.666962      1.795269
  H      -8.878679     -1.317288      2.774564
  H      -6.908433     -2.948665      1.076193
  H      -8.628289     -2.706229      0.743224
  H      -8.346082     -4.929230      1.807808
  H      -9.212177     -3.860238      2.892902
  H      -4.540126     -4.711170      7.237695
  H      -4.194607     -6.404017      7.537433
  H      -2.650116     -5.780751      9.413137
  H      -2.935027     -4.068812      9.094737
  H      -5.108707     -6.102932      9.863094
  H      -5.370794     -4.375350      9.588223
  H      -3.807851     -3.845971     11.505042
  H      -5.245743     -4.791117     11.993133
  H      -1.955293     -7.429905      6.792755
  H      -1.298233     -6.314791      7.957994
  H      -0.510576     -6.188879      5.008100
  H       0.405256     -7.109608      6.198162
  H       1.297692     -5.176543      7.188296
  H       0.926328     -4.464966      5.621722
  H      -0.079671     -2.943712      7.166880
  H      -0.597370     -4.221470      8.255661
  H      -2.497389     -3.211263      7.036321
  H      -1.748528     -3.642418      5.479591
  N      -4.323199     -2.642345      5.344258
  H      -5.002595     -1.936559      5.046598
  H      -3.447427     -2.147930      5.534840
  H      -4.648201     -3.004382      6.246519
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322494561203
  N      -2.598961     -3.588944      2.578440
  C      -1.869769     -4.593897      1.783614
  C      -2.206687     -6.001374      2.243869
  N      -3.640226     -6.049381      2.609704
  C      -4.536126     -5.902143      1.445502
  C      -5.913415     -5.492715      1.924803
  N      -5.839568     -4.537286      3.047790
  Mo     -3.985052     -4.305439      3.835713
  N      -3.221424     -5.583156      5.182339
  C      -3.301243     -7.006816      4.826019
  C      -3.991442     -7.190304      3.482990
  H      -3.856903     -7.588392      5.583595
  H      -2.294133     -7.453705      4.775777
  H      -5.082502     -7.183544      3.602119
  H      -3.701385     -8.146658      3.015261
  H      -6.438363     -5.054212      1.061344
  H      -6.496566     -6.387338      2.209822
  H      -4.111602     -5.115144      0.810144
  H      -4.577834     -6.835675      0.858310
  H      -0.778055     -4.466095      1.873096
  H      -2.102700     -4.480273      0.710090
  H      -1.632685     -6.250909      3.143904
  H      -1.974110     -6.747593      1.465354
  C      -2.474873     -2.218660      1.979788
  C      -1.009734     -1.944034      1.570107
  C       0.033296     -2.089788      2.676009
  C       1.451838     -1.886047      2.142996
  C       2.545485     -2.229250      3.135677
  Cl      2.606203     -4.014851      3.465290
  C      -2.946401     -1.158782      2.985931
  C      -3.026583      0.258310      2.410635
  C      -3.944736      0.300214      1.186880
  C      -3.511115     -0.724043      0.136886
  C      -3.402554     -2.129027      0.738624
  C      -7.219424     -4.259587      3.578439
  C      -7.705495     -5.451566      4.443319
  C      -6.894562     -5.713220      5.710551
  C      -7.076878     -7.118397      6.295475
  C      -8.493970     -7.367428      6.780745
  Cl     -8.649131     -9.005175      7.526899
  C      -7.270065     -2.970518      4.415754
  C      -6.957099     -1.710846      3.605537
  C      -7.920976     -1.549631      2.428031
  C      -7.940698     -2.819299      1.573540
  C      -8.245915     -4.046657      2.432806
  C      -2.610125     -5.327452      6.537584
  C      -3.758054     -5.393276      7.574381
  C      -3.413330     -5.081031      9.030049
  C      -4.647650     -5.139328      9.929952
  C      -4.362218     -4.849758     11.392280
  Cl     -3.288167     -6.107270     12.132907
  C      -1.538261     -6.388680      6.886047
  C      -0.258074     -6.189575      6.076418
  C       0.450653     -4.883869      6.500191
  C      -0.523786     -3.920217      7.193009
  C      -1.905483     -3.933884      6.533320
  H      -0.740531     -2.605134      0.730845
  H      -0.955618     -0.926852      1.155893
  H      -0.040860     -3.087675      3.137269
  H      -0.153684     -1.365059      3.485414
  H       1.601592     -2.484601      1.229694
  H       1.593749     -0.830902      1.849509
  H       2.389620     -1.750937      4.111022
  H       3.540174     -1.967360      2.758411
  H      -3.963900     -1.436793      3.295671
  H      -2.305178     -1.183029      3.880926
  H      -2.022124      0.621997      2.139193
  H      -3.397400      0.942502      3.189567
  H      -3.963675      1.311958      0.754494
  H      -4.977889      0.074156      1.506523
  H      -2.544441     -0.422008     -0.298237
  H      -4.229260     -0.742623     -0.697408
  H      -3.064331     -2.837533     -0.033753
  H      -4.405001     -2.460846      1.062832
  H      -8.759137     -5.256944      4.700564
  H      -7.718851     -6.363360      3.821413
  H      -7.138330     -4.966596      6.485115
  H      -5.821540     -5.584933      5.486246
  H      -6.383692     -7.259543      7.138939
  H      -6.816872     -7.874447      5.536188
  H      -9.226615     -7.335551      5.965639
  H      -8.788251     -6.646164      7.554302
  H      -6.635511     -3.067186      5.305165
  H      -8.297463     -2.891467      4.808189
  H      -6.990418     -0.819876      4.254157
  H      -5.937283     -1.778474      3.190371
  H      -7.636928     -0.676773      1.820209
  H      -8.936643     -1.353252      2.812664
  H      -6.960653     -2.940460      1.079979
  H      -8.688699     -2.728654      0.771398
  H      -8.352194     -4.952260      1.819681
  H      -9.224869     -3.903995      2.919444
  H      -4.556171     -4.706415      7.244800
  H      -4.205150     -6.401106      7.524330
  H      -2.669496     -5.795163      9.412292
  H      -2.956845     -4.080034      9.111269
  H      -5.132469     -6.125358      9.843652
  H      -5.391438     -4.393413      9.594438
  H      -3.840671     -3.893344     11.526177
  H      -5.278763     -4.848882     11.992992
  H      -1.944224     -7.402690      6.784884
  H      -1.300691     -6.284090      7.954328
  H      -0.512157     -6.143133      5.004367
  H       0.412326     -7.052225      6.196728
  H       1.282561     -5.108613      7.184207
  H       0.897924     -4.398804      5.620060
  H      -0.123647     -2.895084      7.172799
  H      -0.624487     -4.182901      8.257524
  H      -2.537711     -3.192090      7.044404
  H      -1.787365     -3.609060      5.484893
  N      -4.336073     -2.626368      5.341731
  H      -5.022198     -1.926414      5.047234
  H      -3.463308     -2.126681      5.528100
  H      -4.654291     -2.993549      6.243490
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322654072131
  N      -2.584635     -3.596047      2.569213
  C      -1.858372     -4.605323      1.777201
  C      -2.197968     -6.010371      2.243915
  N      -3.630165     -6.052143      2.611658
  C      -4.525080     -5.902518      1.448029
  C      -5.901283     -5.487883      1.926945
  N      -5.824010     -4.540518      3.055926
  Mo     -3.967020     -4.304211      3.833296
  N      -3.213447     -5.581775      5.186289
  C      -3.295467     -7.005264      4.829994
  C      -3.986827     -7.188745      3.487745
  H      -3.851486     -7.586099      5.587931
  H      -2.289156     -7.453944      4.779238
  H      -5.077603     -7.175273      3.607463
  H      -3.702540     -8.148348      3.022968
  H      -6.420572     -5.040888      1.064487
  H      -6.490977     -6.381071      2.203040
  H      -4.098435     -5.116677      0.812662
  H      -4.569463     -6.835836      0.860579
  H      -0.766567     -4.480452      1.865497
  H      -2.091842     -4.495913      0.703406
  H      -1.622430     -6.258105      3.143357
  H      -1.968901     -6.759923      1.467525
  C      -2.471565     -2.228250      1.962991
  C      -1.011198     -1.936923      1.545528
  C       0.038428     -2.053039      2.649287
  C       1.452800     -1.847621      2.105690
  C       2.554562     -2.178794      3.093435
  Cl      2.620779     -3.960931      3.440737
  C      -2.951097     -1.167955      2.964543
  C      -3.051032      0.244383      2.381273
  C      -3.972427      0.268551      1.159627
  C      -3.531349     -0.757745      0.114727
  C      -3.406607     -2.156685      0.726469
  C      -7.201765     -4.257465      3.590404
  C      -7.698556     -5.455127      4.442228
  C      -6.900458     -5.729181      5.714658
  C      -7.111131     -7.129366      6.301841
  C      -8.536468     -7.354720      6.774279
  Cl     -8.723156     -8.986243      7.526770
  C      -7.240564     -2.977561      4.442048
  C      -6.921654     -1.709956      3.645886
  C      -7.885711     -1.528291      2.471761
  C      -7.916250     -2.787885      1.603208
  C      -8.228150     -4.022759      2.449099
  C      -2.609108     -5.328278      6.545339
  C      -3.763522     -5.395531      7.573915
  C      -3.429092     -5.099395      9.035012
  C      -4.673412     -5.156032      9.921151
  C      -4.401078     -4.889403     11.390323
  Cl     -3.345926     -6.166265     12.124739
  C      -1.539855     -6.389629      6.900759
  C      -0.252747     -6.190268      6.102406
  C       0.451480     -4.883783      6.531234
  C      -0.528154     -3.922132      7.218940
  C      -1.904907     -3.934724      6.549289
  H      -0.735504     -2.603428      0.712745
  H      -0.972957     -0.924026      1.119435
  H      -0.024771     -3.042262      3.129184
  H      -0.151251     -1.315250      3.446219
  H       1.599194     -2.452580      1.196077
  H       1.588863     -0.794288      1.803319
  H       2.406170     -1.690076      4.064744
  H       3.545785     -1.920145      2.705016
  H      -3.962931     -1.456769      3.282288
  H      -2.304255     -1.177788      3.855815
  H      -2.051869      0.619373      2.105978
  H      -3.429161      0.927997      3.157177
  H      -4.002293      1.277300      0.720968
  H      -5.002894      0.034302      1.483034
  H      -2.569543     -0.448773     -0.326121
  H      -4.252434     -0.789514     -0.716559
  H      -3.067617     -2.869099     -0.041887
  H      -4.404479     -2.493426      1.059994
  H      -8.754308     -5.261263      4.691531
  H      -7.708171     -6.361860      3.812978
  H      -7.136568     -4.977195      6.486314
  H      -5.824673     -5.619432      5.496275
  H      -6.428723     -7.278043      7.152918
  H      -6.855203     -7.892274      5.548120
  H      -9.260594     -7.315982      5.951979
  H      -8.827373     -6.625443      7.541543
  H      -6.602473     -3.088909      5.326958
  H      -8.265619     -2.895718      4.840136
  H      -6.949920     -0.826934      4.305512
  H      -5.902518     -1.777418      3.228817
  H      -7.594306     -0.651471      1.873237
  H      -8.899335     -1.327328      2.859098
  H      -6.938563     -2.909626      1.105351
  H      -8.665821     -2.683043      0.804288
  H      -8.342467     -4.920381      1.826126
  H      -9.205076     -3.878095      2.939224
  H      -4.554556     -4.700208      7.245732
  H      -4.217180     -6.399445      7.510763
  H      -2.694996     -5.823165      9.417743
  H      -2.965249     -4.102931      9.129660
  H      -5.168604     -6.135185      9.815698
  H      -5.405058     -4.397127      9.588175
  H      -3.873184     -3.939367     11.543113
  H      -5.324097     -4.889307     11.981004
  H      -1.944644     -7.403628      6.795778
  H      -1.310556     -6.286006      7.970924
  H      -0.495956     -6.145956      5.027835
  H       0.416643     -7.052476      6.231147
  H       1.280062     -5.107496      7.219573
  H       0.902696     -4.397648      5.653840
  H      -0.128032     -2.896918      7.204470
  H      -0.636716     -4.187507      8.282051
  H      -2.540495     -3.194092      7.057827
  H      -1.780179     -3.607717      5.502335
  N      -4.304145     -2.610914      5.329700
  H      -4.991825     -1.912626      5.035240
  H      -3.428150     -2.112281      5.503246
  H      -4.614672     -2.972516      6.236239
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322645476128
  N      -2.581942     -3.588029      2.567695
  C      -1.855167     -4.595880      1.772829
  C      -2.192540     -6.002478      2.236966
  N      -3.624282     -6.046351      2.605128
  C      -4.517769     -5.894281      1.440702
  C      -5.894102     -5.482501      1.920345
  N      -5.818840     -4.543365      3.055910
  Mo     -3.961884     -4.300904      3.832038
  N      -3.212910     -5.584261      5.183265
  C      -3.295610     -7.006660      4.821739
  C      -3.983808     -7.185650      3.477627
  H      -3.853108     -7.590105      5.576808
  H      -2.289134     -7.455278      4.771416
  H      -5.074818     -7.170379      3.594965
  H      -3.700132     -8.144559      3.010778
  H      -6.410992     -5.028054      1.059928
  H      -6.485795     -6.377132      2.187255
  H      -4.091484     -5.106186      0.807926
  H      -4.560755     -6.826079      0.850575
  H      -0.763571     -4.471699      1.861937
  H      -2.088574     -4.484059      0.699362
  H      -1.615946     -6.251555      3.135357
  H      -1.963257     -6.749971      1.458499
  C      -2.471657     -2.215980      1.967166
  C      -1.012625     -1.912814      1.551742
  C       0.037110     -2.019903      2.656680
  C       1.452100     -1.823872      2.111011
  C       2.553711     -2.163427      3.096008
  Cl      2.605294     -3.946046      3.445171
  C      -2.955591     -1.163475      2.975178
  C      -3.063728      0.251448      2.398812
  C      -3.984098      0.278927      1.176327
  C      -3.538181     -0.740474      0.126805
  C      -3.408519     -2.141961      0.731973
  C      -7.200989     -4.265651      3.584350
  C      -7.688213     -5.458286      4.449529
  C      -6.899698     -5.700060      5.734247
  C      -7.105723     -7.087870      6.351831
  C      -8.533520     -7.314076      6.816470
  Cl     -8.712481     -8.926564      7.611080
  C      -7.258281     -2.974876      4.417543
  C      -6.955406     -1.714235      3.604173
  C      -7.915918     -1.561887      2.423051
  C      -7.924676     -2.833824      1.572424
  C      -8.224336     -4.059580      2.435041
  C      -2.604828     -5.339087      6.543097
  C      -3.761667     -5.385586      7.569365
  C      -3.423507     -5.107717      9.033049
  C      -4.672626     -5.135482      9.913940
  C      -4.399569     -4.893753     11.387206
  Cl     -3.385478     -6.209105     12.111724
  C      -1.554442     -6.418462      6.900301
  C      -0.262176     -6.243045      6.104904
  C       0.463549     -4.948282      6.533958
  C      -0.500144     -3.971088      7.222300
  C      -1.875820     -3.958014      6.550463
  H      -0.730840     -2.576824      0.718922
  H      -0.981934     -0.899474      1.125845
  H      -0.028670     -3.003834      3.146101
  H      -0.151114     -1.274124      3.446797
  H       1.592616     -2.429576      1.200806
  H       1.595473     -0.771239      1.809082
  H       2.413193     -1.671556      4.067064
  H       3.546061     -1.914627      2.703727
  H      -3.965007     -1.459538      3.294508
  H      -2.306360     -1.172986      3.865059
  H      -2.066175      0.633243      2.126602
  H      -3.446271      0.928622      3.178434
  H      -4.016716      1.290010      0.743038
  H      -5.014239      0.039695      1.496831
  H      -2.577155     -0.425524     -0.311890
  H      -4.258784     -0.771050     -0.705132
  H      -3.068892     -2.850437     -0.039806
  H      -4.405178     -2.482540      1.065980
  H      -8.749991     -5.279138      4.684454
  H      -7.674811     -6.374153      3.833580
  H      -7.147255     -4.932669      6.487042
  H      -5.823312     -5.587687      5.522279
  H      -6.430436     -7.210035      7.213047
  H      -6.835693     -7.866781      5.619556
  H      -9.250259     -7.304307      5.986739
  H      -8.838440     -6.567168      7.561201
  H      -6.619259     -3.065392      5.303733
  H      -8.284750     -2.901398      4.814005
  H      -6.999309     -0.822548      4.251567
  H      -5.933873     -1.772516      3.191976
  H      -7.632557     -0.689944      1.813452
  H      -8.934221     -1.368659      2.802322
  H      -6.942804     -2.949756      1.080852
  H      -8.671867     -2.750994      0.768529
  H      -8.323522     -4.967802      1.824755
  H      -9.205662     -3.920228      2.918250
  H      -4.535035     -4.668491      7.244678
  H      -4.239922     -6.377597      7.498180
  H      -2.711088     -5.854032      9.413757
  H      -2.932500     -4.124863      9.135408
  H      -5.197850     -6.097580      9.795104
  H      -5.378830     -4.350232      9.586631
  H      -3.845289     -3.960984     11.553406
  H      -5.325226     -4.873676     11.973626
  H      -1.976570     -7.425588      6.795019
  H      -1.325221     -6.318350      7.970904
  H      -0.501062     -6.197062      5.029372
  H       0.391501     -7.116742      6.237916
  H       1.288865     -5.185639      7.221837
  H       0.922032     -4.469375      5.656490
  H      -0.081790     -2.952946      7.210754
  H      -0.615289     -4.236661      8.284823
  H      -2.499104     -3.206767      7.058952
  H      -1.742782     -3.632142      5.504070
  N      -4.287570     -2.603459      5.329370
  H      -4.983020     -1.909271      5.043153
  H      -3.410980     -2.100202      5.488004
  H      -4.582387     -2.965598      6.241154
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322750263319
  N      -2.582476     -3.584517      2.570821
  C      -1.851636     -4.592198      1.779699
  C      -2.188249     -5.999382      2.243872
  N      -3.621109     -6.045020      2.608961
  C      -4.513336     -5.894565      1.443008
  C      -5.890894     -5.481987      1.920007
  N      -5.817369     -4.543012      3.055834
  Mo     -3.962032     -4.300432      3.835056
  N      -3.211747     -5.582781      5.186638
  C      -3.293396     -7.005274      4.825611
  C      -3.980407     -7.184975      3.480806
  H      -3.851764     -7.588576      5.580190
  H      -2.286880     -7.453702      4.776517
  H      -5.071517     -7.170529      3.597164
  H      -3.695267     -8.143431      3.014164
  H      -6.405526     -5.027278      1.058329
  H      -6.483765     -6.376282      2.185523
  H      -4.086596     -5.107050      0.810028
  H      -4.555379     -6.826985      0.853969
  H      -0.760296     -4.465702      1.871974
  H      -2.081984     -4.482053      0.705417
  H      -1.613329     -6.246654      3.143857
  H      -1.955859     -6.746922      1.466469
  C      -2.475973     -2.215451      1.964608
  C      -1.017432     -1.915657      1.547491
  C       0.031967     -2.026457      2.652379
  C       1.448394     -1.846690      2.104766
  C       2.547369     -2.195111      3.089616
  Cl      2.580087     -3.977066      3.444015
  C      -2.960913     -1.158275      2.967185
  C      -3.069651      0.253597      2.383997
  C      -3.990700      0.274349      1.161940
  C      -3.544063     -0.749591      0.116985
  C      -3.412649     -2.147940      0.728796
  C      -7.197475     -4.264956      3.586377
  C      -7.689095     -5.463221      4.441064
  C      -6.897728     -5.721011      5.720658
  C      -7.113159     -7.111047      6.329822
  C      -8.540390     -7.327191      6.801011
  Cl     -8.728862     -8.941629      7.589434
  C      -7.244607     -2.981248      4.431403
  C      -6.932482     -1.715859      3.628668
  C      -7.894015     -1.546371      2.450570
  C      -7.913318     -2.810576      1.588501
  C      -8.220632     -4.042234      2.440307
  C      -2.605650     -5.333894      6.546036
  C      -3.762043     -5.388005      7.572652
  C      -3.425868     -5.107376      9.036262
  C      -4.675526     -5.141019      9.916261
  C      -4.404449     -4.900810     11.390103
  Cl     -3.386278     -6.213781     12.113037
  C      -1.545980     -6.403917      6.903672
  C      -0.255358     -6.217319      6.107857
  C       0.458912     -4.915454      6.535044
  C      -0.512985     -3.945929      7.222674
  C      -1.888879     -3.946268      6.551544
  H      -0.737882     -2.582130      0.715957
  H      -0.984509     -0.902969      1.120397
  H      -0.043335     -3.007618      3.146534
  H      -0.148974     -1.274942      3.438555
  H       1.581436     -2.456575      1.196357
  H       1.602583     -0.796495      1.800027
  H       2.413301     -1.698644      4.059162
  H       3.541771     -1.958201      2.695338
  H      -3.970425     -1.453397      3.286743
  H      -2.311872     -1.162676      3.857159
  H      -2.072516      0.634582      2.109433
  H      -3.452465      0.934107      3.160491
  H      -4.024271      1.283258      0.723882
  H      -5.020284      0.035339      1.484376
  H      -2.583654     -0.435465     -0.323457
  H      -4.264943     -0.785210     -0.714449
  H      -3.071927     -2.859470     -0.039593
  H      -4.408809     -2.488108      1.064337
  H      -8.749228     -5.281127      4.680495
  H      -7.680461     -6.372864      3.815957
  H      -7.135930     -4.956864      6.479660
  H      -5.821226     -5.616356      5.504324
  H      -6.434624     -7.244531      7.186682
  H      -6.854104     -7.887709      5.591383
  H      -9.261425     -7.307559      5.975287
  H      -8.834668     -6.581127      7.550762
  H      -6.603326     -3.084706      5.314757
  H      -8.269541     -2.903548      4.830614
  H      -6.968590     -0.829729      4.283847
  H      -5.911692     -1.778858      3.214615
  H      -7.605645     -0.671072      1.848306
  H      -8.910246     -1.349672      2.833406
  H      -6.932865     -2.928863      1.094873
  H      -8.660937     -2.715310      0.786482
  H      -8.326027     -4.943997      1.821654
  H      -9.200463     -3.900598      2.925694
  H      -4.540123     -4.676165      7.247536
  H      -4.233261     -6.383263      7.501747
  H      -2.710305     -5.850144      9.417773
  H      -2.939942     -4.122093      9.138247
  H      -5.196895     -6.104859      9.795397
  H      -5.384110     -4.357706      9.589782
  H      -3.853649     -3.966383     11.558157
  H      -5.330607     -4.884980     11.975739
  H      -1.958837     -7.414803      6.798567
  H      -1.317414     -6.301279      7.974046
  H      -0.494752     -6.174706      5.032418
  H       0.406170     -7.084847      6.241989
  H       1.286691     -5.144545      7.222629
  H       0.912196     -4.433318      5.656594
  H      -0.103649     -2.924224      7.208983
  H      -0.625058     -4.210756      8.285608
  H      -2.519278     -3.200235      7.058854
  H      -1.759146     -3.620906      5.504545
  N      -4.289917     -2.604648      5.331605
  H      -4.986870     -1.911882      5.045546
  H      -3.414701     -2.099139      5.490060
  H      -4.584215     -2.967008      6.243369
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322774752663
  N      -2.581442     -3.577828      2.572982
  C      -1.847916     -4.585803      1.784666
  C      -2.183357     -5.992944      2.249674
  N      -3.617198     -6.040460      2.611031
  C      -4.506841     -5.891679      1.442714
  C      -5.885443     -5.478800      1.916551
  N      -5.814723     -4.540473      3.053081
  Mo     -3.961740     -4.295781      3.835936
  N      -3.213346     -5.577581      5.189013
  C      -3.294366     -7.000192      4.828734
  C      -3.977686     -7.180620      3.482148
  H      -3.855464     -7.582425      5.582180
  H      -2.287826     -7.448852      4.783346
  H      -5.069099     -7.166538      3.595240
  H      -3.690434     -8.138633      3.016053
  H      -6.398023     -5.023295      1.054027
  H      -6.479288     -6.372910      2.180261
  H      -4.078623     -5.105211      0.809610
  H      -4.547470     -6.825144      0.855350
  H      -0.756856     -4.457815      1.879113
  H      -2.076403     -4.476913      0.709863
  H      -1.610631     -6.238200      3.151606
  H      -1.947957     -6.740891      1.473631
  C      -2.475856     -2.209980      1.964159
  C      -1.017970     -1.913426      1.543318
  C       0.034054     -2.025943      2.645650
  C       1.450206     -1.867272      2.090691
  C       2.549629     -2.230257      3.069614
  Cl      2.560318     -4.012712      3.423194
  C      -2.956782     -1.150237      2.965744
  C      -3.064999      0.260431      2.379491
  C      -3.989290      0.279721      1.159901
  C      -3.546059     -0.746780      0.115957
  C      -3.414583     -2.144081      0.730111
  C      -7.194940     -4.268301      3.586334
  C      -7.682128     -5.472460      4.435092
  C      -6.891713     -5.731298      5.714896
  C      -7.105069     -7.122643      6.321739
  C      -8.531526     -7.341349      6.794000
  Cl     -8.715894     -8.954884      7.585301
  C      -7.242742     -2.989043      4.438045
  C      -6.935439     -1.718822      3.641314
  C      -7.899686     -1.545540      2.465993
  C      -7.916885     -2.805026      1.597132
  C      -8.219846     -4.042109      2.442575
  C      -2.609949     -5.328117      6.549421
  C      -3.767762     -5.384287      7.574412
  C      -3.433157     -5.105442      9.038735
  C      -4.684079     -5.136238      9.917055
  C      -4.413959     -4.903254     11.392138
  Cl     -3.403246     -6.224119     12.111160
  C      -1.549439     -6.397039      6.907131
  C      -0.258265     -6.208340      6.112652
  C       0.453760     -4.905352      6.540231
  C      -0.519411     -3.937927      7.228772
  C      -1.894883     -3.939392      6.556990
  H      -0.741811     -2.581839      0.712230
  H      -0.984242     -0.901518      1.114588
  H      -0.051199     -3.001840      3.148652
  H      -0.135568     -1.265707      3.425852
  H       1.569466     -2.480519      1.182692
  H       1.618066     -0.819959      1.783463
  H       2.427949     -1.732085      4.039885
  H       3.544899     -2.006894      2.669740
  H      -3.965875     -1.442980      3.288117
  H      -2.305360     -1.153199      3.853965
  H      -2.068097      0.639204      2.101181
  H      -3.444586      0.943164      3.155582
  H      -4.022963      1.287757      0.719994
  H      -5.018092      0.042164      1.485640
  H      -2.586364     -0.434204     -0.327064
  H      -4.268661     -0.783608     -0.713895
  H      -3.075487     -2.857304     -0.037398
  H      -4.410266     -2.483015      1.068083
  H      -8.743718     -5.297365      4.672991
  H      -7.666191     -6.379029      3.805818
  H      -7.131942     -4.968910      6.474961
  H      -5.815098     -5.624269      5.499864
  H      -6.425776     -7.256108      7.177923
  H      -6.845280     -7.898125      5.582408
  H      -9.253292     -7.324720      5.968896
  H      -8.826831     -6.594708      7.542740
  H      -6.597730     -3.096048      5.318404
  H      -8.266425     -2.915747      4.841147
  H      -6.972133     -0.836334      4.301278
  H      -5.915421     -1.777268      3.224904
  H      -7.615383     -0.665975      1.868087
  H      -8.915724     -1.354253      2.852040
  H      -6.936757     -2.918092      1.101836
  H      -8.665727     -2.707490      0.796585
  H      -8.323291     -4.940706      1.819058
  H      -9.199522     -3.905652      2.929705
  H      -4.545713     -4.672392      7.249086
  H      -4.238675     -6.379490      7.501501
  H      -2.720478     -5.850661      9.420742
  H      -2.944456     -4.121770      9.142041
  H      -5.209933     -6.096993      9.791753
  H      -5.388267     -4.348094      9.592836
  H      -3.858878     -3.972234     11.564779
  H      -5.340853     -4.885137     11.976477
  H      -1.960804     -7.408411      6.800465
  H      -1.322172     -6.295130      7.977779
  H      -0.496631     -6.166334      5.037019
  H       0.404364     -7.074852      6.247607
  H       1.282353     -5.133300      7.227146
  H       0.905265     -4.421693      5.661769
  H      -0.111307     -2.915739      7.215948
  H      -0.631321     -4.203677      8.291445
  H      -2.526987     -3.195162      7.064424
  H      -1.764515     -3.612572      5.510473
  N      -4.291178     -2.597666      5.329110
  H      -4.988902     -1.906197      5.041744
  H      -3.416971     -2.090300      5.486551
  H      -4.585474     -2.958216      6.241483
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322786268126
  N      -2.580307     -3.569855      2.574551
  C      -1.843921     -4.576192      1.786390
  C      -2.175752     -5.984440      2.249940
  N      -3.610218     -6.037227      2.608587
  C      -4.498765     -5.889581      1.438964
  C      -5.877921     -5.476288      1.911066
  N      -5.808723     -4.540797      3.049967
  Mo     -3.958447     -4.295181      3.836528
  N      -3.209809     -5.578710      5.187337
  C      -3.288498     -7.000894      4.825049
  C      -3.969075     -7.179998      3.476878
  H      -3.851592     -7.583764      5.576590
  H      -2.281579     -7.448567      4.782073
  H      -5.060716     -7.168001      3.587367
  H      -3.678363     -8.135800      3.008523
  H      -6.388414     -5.017072      1.049147
  H      -6.473619     -6.369986      2.171368
  H      -4.069170     -5.104358      0.805567
  H      -4.538657     -6.824138      0.853397
  H      -0.753169     -4.445863      1.881838
  H      -2.072304     -4.466618      0.711627
  H      -1.604536     -6.228274      3.153167
  H      -1.936723     -6.731050      1.473733
  C      -2.479408     -2.202189      1.964396
  C      -1.022436     -1.903475      1.542505
  C       0.030106     -2.014654      2.644668
  C       1.447285     -1.891116      2.083220
  C       2.542617     -2.279302      3.056772
  Cl      2.514182     -4.062228      3.407758
  C      -2.960475     -1.142756      2.966027
  C      -3.071662      0.267082      2.377805
  C      -3.997982      0.283636      1.159732
  C      -3.553835     -0.742936      0.116263
  C      -3.418713     -2.139579      0.731194
  C      -7.188714     -4.270423      3.585649
  C      -7.672484     -5.475125      4.435314
  C      -6.886666     -5.725432      5.719219
  C      -7.101475     -7.112974      6.334128
  C      -8.527970     -7.327526      6.807996
  Cl     -8.711302     -8.931546      7.618664
  C      -7.233856     -2.990302      4.435915
  C      -6.930117     -1.721120      3.636730
  C      -7.896964     -1.549791      2.463303
  C      -7.914234     -2.809976      1.595835
  C      -8.215315     -4.046067      2.443026
  C      -2.611866     -5.328454      6.550305
  C      -3.771944     -5.393518      7.572176
  C      -3.440490     -5.117001      9.037689
  C      -4.692566     -5.148213      9.914317
  C      -4.423292     -4.927766     11.391337
  Cl     -3.419892     -6.259014     12.101389
  C      -1.544739     -6.390293      6.909190
  C      -0.252953     -6.191959      6.118053
  C       0.448220     -4.883214      6.546062
  C      -0.532339     -3.924353      7.235696
  C      -1.906735     -3.934481      6.561995
  H      -0.745643     -2.572640      0.712348
  H      -0.990673     -0.892261      1.112299
  H      -0.072525     -2.979974      3.164629
  H      -0.124420     -1.238578      3.412159
  H       1.546970     -2.509319      1.176299
  H       1.639425     -0.849115      1.772556
  H       2.437572     -1.779687      4.028191
  H       3.540761     -2.078548      2.652217
  H      -3.968774     -1.436042      3.289951
  H      -2.307451     -1.143208      3.853035
  H      -2.075808      0.646510      2.096890
  H      -3.450358      0.950295      3.153841
  H      -4.034347      1.291175      0.719145
  H      -5.025540      0.044097      1.487320
  H      -2.595250     -0.428338     -0.327592
  H      -4.276812     -0.782324     -0.713093
  H      -3.077447     -2.852385     -0.035702
  H      -4.413205     -2.481273      1.069632
  H      -8.736539     -5.307391      4.666999
  H      -7.645130     -6.382506      3.807986
  H      -7.129717     -4.958487      6.473631
  H      -5.809185     -5.618892      5.507722
  H      -6.422470     -7.241042      7.191209
  H      -6.841749     -7.893725      5.600469
  H      -9.249677     -7.321554      5.982769
  H      -8.824066     -6.572171      7.547585
  H      -6.583502     -3.096364      5.312612
  H      -8.255385     -2.917158      4.844381
  H      -6.965410     -0.837978      4.295813
  H      -5.911163     -1.779471      3.217949
  H      -7.615855     -0.670098      1.864236
  H      -8.912386     -1.360056      2.851729
  H      -6.934510     -2.923329      1.100013
  H      -8.663880     -2.714025      0.795927
  H      -8.318594     -4.945326      1.820529
  H      -9.194530     -3.909626      2.931034
  H      -4.552745     -4.684704      7.246841
  H      -4.238247     -6.390505      7.495529
  H      -2.729525     -5.863780      9.419702
  H      -2.950723     -4.134279      9.143288
  H      -5.222670     -6.105473      9.781371
  H      -5.392529     -4.354268      9.595403
  H      -3.863990     -4.000853     11.572020
  H      -5.350812     -4.909468     11.974584
  H      -1.948420     -7.404503      6.800487
  H      -1.320855     -6.288001      7.980424
  H      -0.488793     -6.152886      5.041864
  H       0.415823     -7.053279      6.255463
  H       1.279274     -5.104626      7.232031
  H       0.894336     -4.394884      5.667550
  H      -0.131488     -2.899300      7.224650
  H      -0.643125     -4.192279      8.297862
  H      -2.546030     -3.196435      7.069111
  H      -1.776270     -3.604352      5.516480
  N      -4.284109     -2.596712      5.329933
  H      -4.985208     -1.907178      5.045932
  H      -3.411034     -2.085885      5.482396
  H      -4.572980     -2.956529      6.244261
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322799044818
  N      -2.581648     -3.564994      2.580672
  C      -1.841349     -4.570210      1.794438
  C      -2.171004     -5.978928      2.257989
  N      -3.606487     -6.035118      2.612655
  C      -4.491594     -5.888997      1.440148
  C      -5.872487     -5.476645      1.907681
  N      -5.807844     -4.542445      3.047950
  Mo     -3.960324     -4.294151      3.840389
  N      -3.210325     -5.576903      5.191355
  C      -3.287922     -6.999299      4.829482
  C      -3.965573     -7.178828      3.479785
  H      -3.852073     -7.582069      5.580304
  H      -2.280719     -7.446573      4.788244
  H      -5.057566     -7.168493      3.588005
  H      -3.672207     -8.133904      3.011460
  H      -6.380524     -5.016522      1.044773
  H      -6.468447     -6.371047      2.165068
  H      -4.060492     -5.103996      0.807437
  H      -4.528900     -6.824168      0.855329
  H      -0.751023     -4.437642      1.892090
  H      -2.067807     -4.461680      0.719143
  H      -1.601825     -6.220666      3.163101
  H      -1.927844     -6.725386      1.482825
  C      -2.482523     -2.196723      1.971394
  C      -1.026379     -1.895560      1.547669
  C       0.028571     -2.011754      2.647185
  C       1.444944     -1.895650      2.081657
  C       2.540600     -2.300280      3.048154
  Cl      2.501705     -4.086526      3.380786
  C      -2.962681     -1.138927      2.975260
  C      -3.076338      0.271624      2.389035
  C      -4.005386      0.288531      1.172998
  C      -3.561958     -0.735937      0.127158
  C      -3.423836     -2.133329      0.739759
  C      -7.190601     -4.276032      3.579535
  C      -7.676062     -5.484579      4.422990
  C      -6.895830     -5.738075      5.709594
  C      -7.113272     -7.127214      6.319985
  C      -8.541170     -7.341675      6.789715
  Cl     -8.727372     -8.946457      7.598143
  C      -7.242028     -2.998445      4.433217
  C      -6.937373     -1.726345      3.638947
  C      -7.899405     -1.553540      2.461777
  C      -7.909993     -2.811235      1.590571
  C      -8.212651     -4.050293      2.432991
  C      -2.608289     -5.325815      6.552518
  C      -3.766801     -5.379856      7.576715
  C      -3.430876     -5.100525      9.040606
  C      -4.681895     -5.118002      9.919119
  C      -4.408092     -4.896999     11.395307
  Cl     -3.416923     -6.236620     12.106762
  C      -1.547392     -6.393347      6.913361
  C      -0.256015     -6.206935      6.118715
  C       0.454629     -4.900942      6.539570
  C      -0.517675     -3.933581      7.229014
  C      -1.893687     -3.936578      6.558520
  H      -0.750955     -2.560758      0.713895
  H      -0.996074     -0.882429      1.121902
  H      -0.078448     -2.976443      3.167838
  H      -0.119730     -1.234452      3.414731
  H       1.536387     -2.508029      1.169855
  H       1.644554     -0.853066      1.777658
  H       2.441719     -1.810123      4.025083
  H       3.538899     -2.101872      2.642698
  H      -3.970212     -1.433200      3.300659
  H      -2.307766     -1.139950      3.860957
  H      -2.081425      0.652251      2.106215
  H      -3.453823      0.953671      3.166741
  H      -4.044113      1.296655      0.733832
  H      -5.032003      0.047001      1.502542
  H      -2.604580     -0.419353     -0.317999
  H      -4.286420     -0.775117     -0.700974
  H      -3.082377     -2.844276     -0.028847
  H      -4.417344     -2.477316      1.078927
  H      -8.741693     -5.320289      4.649975
  H      -7.643057     -6.389666      3.792605
  H      -7.142165     -4.973151      6.465069
  H      -5.817481     -5.630946      5.502941
  H      -6.436443     -7.258291      7.178497
  H      -6.852404     -7.906226      5.584813
  H      -9.260724     -7.334584      5.962568
  H      -8.838905     -6.586911      7.529332
  H      -6.595022     -3.105849      5.312086
  H      -8.265376     -2.928576      4.837873
  H      -6.977234     -0.845086      4.300415
  H      -5.916324     -1.781601      3.224505
  H      -7.617875     -0.671279      1.866650
  H      -8.917021     -1.367416      2.846390
  H      -6.927572     -2.921438      1.099252
  H      -8.655977     -2.714496      0.787272
  H      -8.311322     -4.948062      1.807460
  H      -9.194372     -3.917024      2.916896
  H      -4.543510     -4.667056      7.250055
  H      -4.239631     -6.374140      7.504588
  H      -2.725744     -5.852018      9.424374
  H      -2.932513     -4.121618      9.141758
  H      -5.221180     -6.070674      9.789116
  H      -5.374869     -4.318136      9.599593
  H      -3.839268     -3.975298     11.573225
  H      -5.334505     -4.868186     11.979979
  H      -1.958027     -7.405340      6.809487
  H      -1.320541     -6.288417      7.983770
  H      -0.493924     -6.171033      5.042794
  H       0.407396     -7.072065      6.258505
  H       1.286833     -5.124906      7.223386
  H       0.900392     -4.418500      5.657584
  H      -0.110021     -2.911195      7.213649
  H      -0.627416     -4.197455      8.292352
  H      -2.527029     -3.192742      7.064826
  H      -1.762993     -3.610554      5.511785
  N      -4.289287     -2.594702      5.331371
  H      -4.990355     -1.905806      5.045420
  H      -3.417010     -2.082628      5.485043
  H      -4.579769     -2.953254      6.245862
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322805301414
  N      -2.580000     -3.567912      2.578247
  C      -1.842621     -4.574113      1.790689
  C      -2.174618     -5.982087      2.254580
  N      -3.609772     -6.035236      2.610881
  C      -4.495882     -5.886730      1.439702
  C      -5.875647     -5.472819      1.909168
  N      -5.807955     -4.538585      3.049276
  Mo     -3.958889     -4.293804      3.839016
  N      -3.209927     -5.577846      5.189203
  C      -3.290472     -7.000073      4.827350
  C      -3.970113     -7.178072      3.478435
  H      -3.854670     -7.581954      5.578767
  H      -2.284183     -7.449417      4.784660
  H      -5.061973     -7.165855      3.588357
  H      -3.679385     -8.133907      3.009919
  H      -6.384718     -5.012495      1.047092
  H      -6.471806     -6.366821      2.167780
  H      -4.064348     -5.101857      0.806986
  H      -4.535311     -6.821330      0.854056
  H      -0.751968     -4.443544      1.886292
  H      -2.070615     -4.465261      0.715705
  H      -1.604662     -6.225047      3.158875
  H      -1.933755     -6.729063      1.479173
  C      -2.480494     -2.200376      1.967644
  C      -1.023997     -1.897628      1.545599
  C       0.028999     -2.007236      2.647727
  C       1.446358     -1.880709      2.086790
  C       2.541138     -2.277878      3.057424
  Cl      2.513768     -4.064518      3.388977
  C      -2.963380     -1.141269      2.968811
  C      -3.077410      0.268260      2.380367
  C      -4.004322      0.281879      1.162655
  C      -3.558417     -0.743932      0.119181
  C      -3.420013     -2.140068      0.734505
  C      -7.189779     -4.271637      3.583020
  C      -7.671883     -5.479406      4.429269
  C      -6.887544     -5.731228      5.713894
  C      -7.100282     -7.121442      6.323653
  C      -8.526954     -7.339747      6.795422
  Cl     -8.708926     -8.947271      7.599280
  C      -7.241063     -2.993294      4.435602
  C      -6.939450     -1.721399      3.639640
  C      -7.904306     -1.550616      2.464543
  C      -7.915689     -2.809125      1.594460
  C      -8.214848     -4.047949      2.438665
  C      -2.609032     -5.329066      6.551250
  C      -3.769413     -5.381870      7.573439
  C      -3.435807     -5.103222      9.038044
  C      -4.688049     -5.120962      9.914753
  C      -4.416144     -4.897751     11.391065
  Cl     -3.425164     -6.235836     12.105679
  C      -1.552016     -6.400290      6.912554
  C      -0.258565     -6.216678      6.120609
  C       0.455117     -4.913299      6.544455
  C      -0.515752     -3.943792      7.233001
  C      -1.890591     -3.941999      6.559886
  H      -0.745448     -2.564196      0.713892
  H      -0.995165     -0.885547      1.117191
  H      -0.072401     -2.972678      3.168023
  H      -0.126664     -1.230942      3.414885
  H       1.545687     -2.491940      1.174993
  H       1.639349     -0.836647      1.783562
  H       2.434433     -1.789444      4.034412
  H       3.539681     -2.071757      2.656409
  H      -3.971220     -1.435898      3.292858
  H      -2.310178     -1.140828      3.855799
  H      -2.082408      0.649671      2.098829
  H      -3.457073      0.951294      3.156150
  H      -4.043490      1.289195      0.721558
  H      -5.031405      0.040022      1.490928
  H      -2.600633     -0.427468     -0.325246
  H      -4.281690     -0.784956     -0.709905
  H      -3.076771     -2.852123     -0.032353
  H      -4.413799     -2.484399      1.072593
  H      -8.736884     -5.315243      4.659482
  H      -7.641081     -6.385549      3.800156
  H      -7.133805     -4.967314      6.470488
  H      -5.809951     -5.621300      5.504663
  H      -6.421553     -7.252322      7.180706
  H      -6.839144     -7.898796      5.586766
  H      -9.247855     -7.331501      5.969435
  H      -8.824894     -6.587693      7.537726
  H      -6.593376     -3.098856      5.314139
  H      -8.264034     -2.924201      4.841454
  H      -6.978985     -0.839551      4.300396
  H      -5.919169     -1.775697      3.222980
  H      -7.624747     -0.668632      1.868021
  H      -8.921264     -1.364883      2.851097
  H      -6.934422     -2.918513      1.100626
  H      -8.663751     -2.713762      0.792900
  H      -8.314405     -4.946471      1.814302
  H      -9.195467     -3.915415      2.924999
  H      -4.544791     -4.668185      7.245721
  H      -4.243271     -6.375675      7.500319
  H      -2.731113     -5.854774      9.422579
  H      -2.937662     -4.124273      9.140355
  H      -5.226217     -6.074310      9.785298
  H      -5.381578     -4.322350      9.593230
  H      -3.847965     -3.975531     11.568387
  H      -5.343268     -4.868674     11.974631
  H      -1.965796     -7.410845      6.806697
  H      -1.326854     -6.297519      7.983572
  H      -0.494281     -6.178623      5.044242
  H       0.402042     -7.083969      6.260405
  H       1.285350     -5.140419      7.229666
  H       0.904298     -4.431389      5.663852
  H      -0.105179     -2.922539      7.219835
  H      -0.628362     -4.208782      8.295792
  H      -2.522196     -3.196673      7.066320
  H      -1.757461     -3.615026      5.513804
  N      -4.285607     -2.595464      5.332193
  H      -4.984730     -1.904577      5.046393
  H      -3.412114     -2.086050      5.487621
  H      -4.577745     -2.954541      6.245989
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322808359039
  N      -2.581252     -3.567756      2.576394
  C      -1.843486     -4.573147      1.788321
  C      -2.173828     -5.981212      2.252911
  N      -3.608597     -6.035904      2.610355
  C      -4.495731     -5.889028      1.439836
  C      -5.875611     -5.475947      1.909823
  N      -5.807893     -4.541204      3.049500
  Mo     -3.958821     -4.294337      3.838024
  N      -3.207898     -5.576732      5.188596
  C      -3.286141     -6.999203      4.827092
  C      -3.966620     -7.178676      3.478738
  H      -3.848857     -7.581814      5.579009
  H      -2.279190     -7.447009      4.783794
  H      -5.058386     -7.168020      3.589655
  H      -3.675027     -8.134373      3.010475
  H      -6.385505     -5.016227      1.047918
  H      -6.470863     -6.370355      2.169063
  H      -4.065271     -5.104375      0.806173
  H      -4.534751     -6.824069      0.854860
  H      -0.752902     -4.441544      1.883162
  H      -2.072249     -4.464660      0.713483
  H      -1.602942     -6.223113      3.156891
  H      -1.932556     -6.728288      1.477734
  C      -2.480945     -2.199490      1.967621
  C      -1.024344     -1.898085      1.544933
  C       0.028944     -2.011818      2.646300
  C       1.446638     -1.887531      2.085600
  C       2.539761     -2.293195      3.054582
  Cl      2.505674     -4.081356      3.377486
  C      -2.961492     -1.141578      2.971251
  C      -3.074461      0.269211      2.385543
  C      -4.002420      0.286172      1.168674
  C      -3.558784     -0.738245      0.122920
  C      -3.421585     -2.135768      0.735446
  C      -7.189891     -4.273058      3.582524
  C      -7.673128     -5.478983      4.430735
  C      -6.891631     -5.727809      5.717696
  C      -7.105923     -7.116836      6.329687
  C      -8.533751     -7.333972      6.798521
  Cl     -8.718195     -8.940348      7.604088
  C      -7.241232     -2.993227      4.432794
  C      -6.938368     -1.722961      3.634908
  C      -7.902032     -1.553792      2.458621
  C      -7.913525     -2.813937      1.590878
  C      -8.214075     -4.051004      2.437141
  C      -2.607941     -5.326758      6.550892
  C      -3.767957     -5.385548      7.573236
  C      -3.435422     -5.106443      9.038009
  C      -4.687227     -5.131162      9.915136
  C      -4.415663     -4.907598     11.391483
  Cl     -3.417982     -6.241431     12.104730
  C      -1.546829     -6.394302      6.911106
  C      -0.253929     -6.205157      6.119575
  C       0.454524     -4.899129      6.544083
  C      -0.520065     -3.934026      7.233545
  C      -1.895110     -3.936899      6.560722
  H      -0.747425     -2.563231      0.711536
  H      -0.994193     -0.885109      1.118729
  H      -0.074539     -2.977816      3.164993
  H      -0.124751     -1.236356      3.414682
  H       1.543925     -2.494935      1.171038
  H       1.643263     -0.842866      1.786897
  H       2.434366     -1.809407      4.034012
  H       3.539213     -2.088625      2.655065
  H      -3.969384     -1.435534      3.295967
  H      -2.307364     -1.143829      3.857552
  H      -2.079283      0.650034      2.103851
  H      -3.452618      0.951310      3.162861
  H      -4.040883      1.294337      0.729443
  H      -5.029474      0.045057      1.497336
  H      -2.600994     -0.422270     -0.321838
  H      -4.282899     -0.776634     -0.705542
  H      -3.079944     -2.846705     -0.033154
  H      -4.415508     -2.479561      1.073694
  H      -8.738653     -5.314659      4.658433
  H      -7.641042     -6.386714      3.803979
  H      -7.139627     -4.962358      6.472161
  H      -5.813589     -5.618202      5.510837
  H      -6.429170     -7.246559      7.188452
  H      -6.843397     -7.895474      5.594645
  H      -9.252687     -7.326595      5.970824
  H      -8.833192     -6.580789      7.539060
  H      -6.594605     -3.097336      5.312283
  H      -8.264552     -2.922956      4.837578
  H      -6.978138     -0.839911      4.294025
  H      -5.917746     -1.778481      3.219453
  H      -7.621283     -0.673128      1.860710
  H      -8.919209     -1.366527      2.843832
  H      -6.931952     -2.924899      1.097979
  H      -8.660846     -2.719572      0.788520
  H      -8.313765     -4.950686      1.814475
  H      -9.194924     -3.917065      2.922614
  H      -4.546827     -4.675420      7.246270
  H      -4.237140     -6.381511      7.499531
  H      -2.726882     -5.854791      9.421710
  H      -2.942086     -4.125137      9.140989
  H      -5.220579     -6.087140      9.785303
  H      -5.385044     -4.335954      9.594478
  H      -3.851744     -3.982841     11.569102
  H      -5.342595     -4.883314     11.975561
  H      -1.956922     -7.406251      6.804303
  H      -1.322161     -6.291759      7.982255
  H      -0.489422     -6.167610      5.043145
  H       0.410041     -7.069907      6.259144
  H       1.285986     -5.123199      7.228797
  H       0.901448     -4.414917      5.663627
  H      -0.113508     -2.911169      7.221359
  H      -0.631456     -4.200531      8.296083
  H      -2.529338     -3.194590      7.068327
  H      -1.763881     -3.608044      5.514979
  N      -4.286493     -2.595087      5.330216
  H      -4.987278     -1.905782      5.044708
  H      -3.413661     -2.084025      5.483886
  H      -4.576531     -2.953624      6.244856
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322810834972
  N      -2.581481     -3.565855      2.577419
  C      -1.842841     -4.570732      1.789388
  C      -2.172308     -5.979083      2.253766
  N      -3.607314     -6.034901      2.610302
  C      -4.493763     -5.888180      1.439221
  C      -5.873995     -5.475164      1.908353
  N      -5.807095     -4.541245      3.048799
  Mo     -3.958781     -4.294069      3.838531
  N      -3.207498     -5.576597      5.188727
  C      -3.285374     -6.999019      4.826840
  C      -3.965237     -7.178189      3.478068
  H      -3.848383     -7.581874      5.578352
  H      -2.278387     -7.446727      4.783788
  H      -5.057063     -7.167995      3.588575
  H      -3.673078     -8.133570      3.009518
  H      -6.383148     -5.014651      1.046430
  H      -6.469508     -6.369718      2.166419
  H      -4.062947     -5.103656      0.805667
  H      -4.532391     -6.823317      0.854380
  H      -0.752346     -4.438517      1.884448
  H      -2.071428     -4.462263      0.714503
  H      -1.601790     -6.220369      3.158150
  H      -1.929854     -6.725985      1.478791
  C      -2.481985     -2.197530      1.968724
  C      -1.025518     -1.895501      1.545983
  C       0.027671     -2.009325      2.647505
  C       1.445857     -1.891865      2.086355
  C       2.536811     -2.306763      3.053862
  Cl      2.492625     -4.095927      3.370383
  C      -2.963017     -1.139739      2.972291
  C      -3.076725      0.270941      2.386503
  C      -4.004790      0.287251      1.169712
  C      -3.560599     -0.736950      0.123985
  C      -3.422605     -2.134386      0.736535
  C      -7.189345     -4.274201      3.581816
  C      -7.672030     -5.481355      4.428549
  C      -6.890536     -5.731227      5.715253
  C      -7.105452     -7.120473      6.326570
  C      -8.533041     -7.336647      6.796623
  Cl     -8.717964     -8.942999      7.602135
  C      -7.240934     -2.995207      4.433334
  C      -6.938399     -1.724094      3.636592
  C      -7.902049     -1.554090      2.460420
  C      -7.913054     -2.813388      1.591458
  C      -8.213421     -4.051310      2.436514
  C      -2.607592     -5.326159      6.551010
  C      -3.767652     -5.383419      7.573379
  C      -3.434924     -5.103425      9.037937
  C      -4.686881     -5.125467      9.914922
  C      -4.414952     -4.902279     11.391263
  Cl     -3.420501     -6.238361     12.104819
  C      -1.546734     -6.393603      6.912385
  C      -0.253593     -6.205741      6.120964
  C       0.454862     -4.899029      6.543511
  C      -0.519440     -3.933288      7.232416
  C      -1.894493     -3.936475      6.559673
  H      -0.748416     -2.560507      0.712553
  H      -0.995686     -0.882484      1.119842
  H      -0.079322     -2.973332      3.169187
  H      -0.123248     -1.230900      3.413424
  H       1.539200     -2.497666      1.170324
  H       1.648587     -0.847738      1.789947
  H       2.434163     -1.825980      4.035069
  H       3.537401     -2.106385      2.655078
  H      -3.970806     -1.434053      3.296994
  H      -2.308791     -1.141699      3.858532
  H      -2.081782      0.652311      2.104691
  H      -3.455200      0.952914      3.163783
  H      -4.043950      1.295363      0.730414
  H      -5.031667      0.045494      1.498483
  H      -2.602982     -0.420450     -0.320789
  H      -4.284718     -0.775750     -0.704459
  H      -3.080393     -2.845089     -0.032035
  H      -4.416327     -2.478863      1.074672
  H      -8.737782     -5.318329      4.656123
  H      -7.638694     -6.388332      3.800792
  H      -7.137952     -4.966050      6.470182
  H      -5.812485     -5.622066      5.508151
  H      -6.428028     -7.251381      7.184624
  H      -6.844313     -7.898880      5.590788
  H      -9.252700     -7.328652      5.969559
  H      -8.831269     -6.583327      7.537516
  H      -6.594017     -3.099956      5.312570
  H      -8.264175     -2.925586      4.838430
  H      -6.978404     -0.841666      4.296530
  H      -5.917732     -1.778977      3.221118
  H      -7.621565     -0.672738      1.863396
  H      -8.919319     -1.367538      2.845741
  H      -6.931333     -2.923650      1.098684
  H      -8.660228     -2.718484      0.789029
  H      -8.312763     -4.950425      1.812984
  H      -9.194380     -3.918066      2.921967
  H      -4.546053     -4.673001      7.245790
  H      -4.237446     -6.379147      7.500494
  H      -2.727614     -5.852550      9.422418
  H      -2.940093     -4.122782      9.140080
  H      -5.222135     -6.080417      9.785220
  H      -5.383088     -4.328913      9.594111
  H      -3.848847     -3.978833     11.568772
  H      -5.341876     -4.875694     11.975253
  H      -1.957043     -7.405534      6.806553
  H      -1.322222     -6.290063      7.983480
  H      -0.488634     -6.170029      5.044368
  H       0.410246     -7.070313      6.262268
  H       1.286927     -5.122027      7.227841
  H       0.900953     -4.415821      5.662067
  H      -0.112717     -2.910500      7.219362
  H      -0.630753     -4.198960      8.295174
  H      -2.528606     -3.193573      7.066617
  H      -1.763182     -3.608538      5.513650
  N      -4.286917     -2.595575      5.331364
  H      -4.988276     -1.906654      5.046296
  H      -3.414426     -2.083845      5.484880
  H      -4.576395     -2.954321      6.246116
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322812452579
  N      -2.581764     -3.564534      2.577766
  C      -1.842653     -4.569051      1.789679
  C      -2.171357     -5.977457      2.254361
  N      -3.606491     -6.033941      2.610409
  C      -4.492574     -5.887588      1.439055
  C      -5.873050     -5.474722      1.907704
  N      -5.806706     -4.540904      3.048334
  Mo     -3.958854     -4.293453      3.838678
  N      -3.206944     -5.575663      5.188853
  C      -3.284477     -6.998105      4.826933
  C      -3.964183     -7.177353      3.478039
  H      -3.847456     -7.581127      5.578338
  H      -2.277428     -7.445706      4.783886
  H      -5.056029     -7.167541      3.588589
  H      -3.671786     -8.132683      3.009527
  H      -6.381946     -5.014150      1.045689
  H      -6.468411     -6.369471      2.165430
  H      -4.061713     -5.103221      0.805328
  H      -4.530948     -6.822863      0.854417
  H      -0.752202     -4.436364      1.884480
  H      -2.071431     -4.460851      0.714788
  H      -1.600937     -6.217892      3.159042
  H      -1.928044     -6.724526      1.479820
  C      -2.482615     -2.196144      1.969319
  C      -1.026173     -1.893447      1.547001
  C       0.026607     -2.008170      2.648853
  C       1.445497     -1.894253      2.088402
  C       2.533856     -2.320424      3.053935
  Cl      2.481219     -4.111636      3.357850
  C      -2.964338     -1.138562      2.972789
  C      -3.078320      0.272100      2.387138
  C      -4.006023      0.288073      1.170062
  C      -3.561194     -0.735875      0.124366
  C      -3.422866     -2.133314      0.736830
  C      -7.189242     -4.274682      3.581160
  C      -7.671175     -5.482388      4.427441
  C      -6.889678     -5.732092      5.714192
  C      -7.103896     -7.121666      6.325053
  C      -8.531269     -7.338433      6.795553
  Cl     -8.715626     -8.945467      7.599820
  C      -7.241731     -2.995985      4.433075
  C      -6.939593     -1.724447      3.636768
  C      -7.903131     -1.554581      2.460489
  C      -7.913426     -2.813636      1.591167
  C      -8.213299     -4.051960      2.435820
  C      -2.607031     -5.325059      6.551094
  C      -3.767023     -5.382163      7.573575
  C      -3.434354     -5.101505      9.038029
  C      -4.686345     -5.123169      9.914965
  C      -4.414286     -4.899538     11.391230
  Cl     -3.420652     -6.235976     12.105271
  C      -1.546318     -6.392613      6.912579
  C      -0.252922     -6.205189      6.121479
  C       0.455392     -4.898060      6.543151
  C      -0.518755     -3.932384      7.232257
  C      -1.893838     -3.935473      6.559587
  H      -0.748818     -2.557702      0.713082
  H      -0.996451     -0.880076      1.121680
  H      -0.082586     -2.971437      3.171462
  H      -0.123019     -1.228534      3.413772
  H       1.536260     -2.495383      1.169040
  H       1.653424     -0.849590      1.797682
  H       2.432372     -1.846251      4.038483
  H       3.535747     -2.121748      2.657586
  H      -3.972170     -1.433214      3.297054
  H      -2.310393     -1.140663      3.859251
  H      -2.083449      0.653951      2.105693
  H      -3.457351      0.953899      3.164303
  H      -4.045555      1.296186      0.730784
  H      -5.032916      0.045882      1.498520
  H      -2.603557     -0.419071     -0.320150
  H      -4.285129     -0.774756     -0.704238
  H      -3.080030     -2.843768     -0.031703
  H      -4.416548     -2.478329      1.074519
  H      -8.737131     -5.320434      4.654849
  H      -7.636832     -6.389253      3.799574
  H      -7.137507     -4.967253      6.469328
  H      -5.811689     -5.622273      5.507098
  H      -6.426086     -7.252985      7.182733
  H      -6.842963     -7.899576      5.588665
  H      -9.251217     -7.329896      5.968742
  H      -8.829343     -6.585748      7.537148
  H      -6.595193     -3.100556      5.312623
  H      -8.265166     -2.927013      4.837801
  H      -6.980173     -0.842219      4.296937
  H      -5.918797     -1.778726      3.221485
  H      -7.622879     -0.672958      1.863744
  H      -8.920553     -1.368524      2.845635
  H      -6.931576     -2.923256      1.098519
  H      -8.660500     -2.718848      0.788633
  H      -8.312193     -4.950946      1.812046
  H      -9.194363     -3.919340      2.921240
  H      -4.545663     -4.672123      7.245736
  H      -4.236490     -6.378097      7.501190
  H      -2.727062     -5.850471      9.422863
  H      -2.939557     -4.120801      9.139791
  H      -5.221649     -6.078143      9.785630
  H      -5.382565     -4.326737      9.593893
  H      -3.847553     -3.976393     11.568308
  H      -5.341163     -4.872136     11.975254
  H      -1.956853     -7.404447      6.806660
  H      -1.322009     -6.289148      7.983732
  H      -0.487416     -6.170441      5.044732
  H       0.410869     -7.069626      6.263828
  H       1.288116     -5.120397      7.226892
  H       0.900624     -4.415176      5.661070
  H      -0.112005     -2.909604      7.219331
  H      -0.630038     -4.198261      8.294972
  H      -2.527667     -3.192382      7.066627
  H      -1.762643     -3.607573      5.513554
  N      -4.287956     -2.595522      5.331846
  H      -4.989118     -1.906562      5.046383
  H      -3.415581     -2.083789      5.486082
  H      -4.578042     -2.954195      6.246446
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5668100-uhdt/orca E -7161.322813760794
  N      -2.582382     -3.563374      2.577255
  C      -1.843133     -4.567323      1.788583
  C      -2.170630     -5.975812      2.253745
  N      -3.605670     -6.033122      2.610082
  C      -4.492051     -5.887591      1.438903
  C      -5.872674     -5.475352      1.907735
  N      -5.806669     -4.541051      3.048046
  Mo     -3.958989     -4.292860      3.838247
  N      -3.205838     -5.574291      5.188574
  C      -3.282460     -6.996784      4.826669
  C      -3.962486     -7.176552      3.477979
  H      -3.844791     -7.580302      5.578177
  H      -2.275130     -7.443737      4.783242
  H      -5.054299     -7.167356      3.589034
  H      -3.669876     -8.131900      3.009633
  H      -6.381977     -5.015394      1.045653
  H      -6.467369     -6.370418      2.165886
  H      -4.061839     -5.103244      0.804703
  H      -4.530136     -6.823042      0.854525
  H      -0.752690     -4.434057      1.882571
  H      -2.072680     -4.459301      0.713829
  H      -1.599795     -6.215230      3.158434
  H      -1.926781     -6.723092      1.479592
  C      -2.483105     -2.194621      1.969844
  C      -1.026529     -1.891716      1.548279
  C       0.025582     -2.008083      2.650610
  C       1.445427     -1.897660      2.091376
  C       2.530361     -2.338800      3.054043
  Cl      2.467156     -4.132677      3.340425
  C      -2.965135     -1.137694      2.973871
  C      -3.078888      0.273335      2.389214
  C      -4.006099      0.290115      1.171774
  C      -3.560992     -0.733145      0.125522
  C      -3.422949     -2.131018      0.737053
  C      -7.189415     -4.275389      3.580671
  C      -7.670665     -5.483157      4.427167
  C      -6.889128     -5.732048      5.714105
  C      -7.102148     -7.121781      6.325003
  C      -8.529329     -7.339695      6.795603
  Cl     -8.712708     -8.947557      7.598423
  C      -7.242912     -2.996550      4.432336
  C      -6.941024     -1.725004      3.635903
  C      -7.904348     -1.555827      2.459338
  C      -7.914044     -2.815105      1.590324
  C      -8.213442     -4.053403      2.435181
  C      -2.606077     -5.323300      6.550790
  C      -3.766027     -5.381367      7.573269
  C      -3.433914     -5.099891      9.037703
  C      -4.686082     -5.122884      9.914355
  C      -4.414608     -4.898035     11.390547
  Cl     -3.419948     -6.233165     12.105633
  C      -1.544610     -6.390127      6.912286
  C      -0.250999     -6.201993      6.121722
  C       0.456007     -4.893843      6.542652
  C      -0.518859     -3.929303      7.232183
  C      -1.893883     -3.933255      6.559401
  H      -0.749103     -2.555176      0.713751
  H      -0.996389     -0.877913      1.124030
  H      -0.085927     -2.970924      3.173505
  H      -0.122908     -1.227721      3.414972
  H       1.533260     -2.491857      1.167245
  H       1.659747     -0.852043      1.809048
  H       2.430135     -1.873814      4.043104
  H       3.533921     -2.141952      2.661045
  H      -3.973066     -1.432642      3.297597
  H      -2.311459     -1.140727      3.860538
  H      -2.083941      0.655518      2.108494
  H      -3.458345      0.954587      3.166660
  H      -4.045525      1.298513      0.733134
  H      -5.033136      0.047745      1.499658
  H      -2.603173     -0.416203     -0.318504
  H      -4.284725     -0.771275     -0.703293
  H      -3.079846     -2.840939     -0.031847
  H      -4.416741     -2.476303      1.074128
  H      -8.736760     -5.321904      4.654440
  H      -7.635649     -6.390274      3.799695
  H      -7.137649     -4.967337      6.469146
  H      -5.811212     -5.621325      5.507024
  H      -6.424133     -7.252804      7.182558
  H      -6.840825     -7.899353      5.588388
  H      -9.249367     -7.330763      5.968871
  H      -8.827693     -6.587848      7.537924
  H      -6.597059     -3.100477      5.312456
  H      -8.266663     -2.928000      4.836338
  H      -6.982224     -0.842664      4.295870
  H      -5.920083     -1.778919      3.220948
  H      -7.624130     -0.674332      1.862375
  H      -8.921918     -1.369883      2.844129
  H      -6.932103     -2.924339      1.097785
  H      -8.661065     -2.720796      0.787685
  H      -8.311935     -4.952557      1.811583
  H      -9.194601     -3.921154      2.920518
  H      -4.545487     -4.672353      7.245194
  H      -4.234277     -6.377913      7.501215
  H      -2.725715     -5.847822      9.422888
  H      -2.940463     -4.118492      9.139355
  H      -5.219979     -6.078710      9.785475
  H      -5.383450     -4.327712      9.592652
  H      -3.848670     -3.974299     11.567078
  H      -5.341618     -4.871053     11.974374
  H      -1.954499     -7.402179      6.806006
  H      -1.320728     -6.286779      7.983547
  H      -0.484732     -6.168431      5.044784
  H       0.413446     -7.065728      6.265281
  H       1.289686     -5.114821      7.225670
  H       0.899831     -4.410798      5.659919
  H      -0.112950     -2.906183      7.219857
  H      -0.630076     -4.195901      8.294730
  H      -2.528037     -3.190483      7.066518
  H      -1.762875     -3.605225      5.513394
  N      -4.289862     -2.595766      5.331953
  H      -4.990991     -1.906979      5.045999
  H      -3.417736     -2.083847      5.486968
  H      -4.580527     -2.954548      6.246332
