92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.152456709819
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  N      -5.216404     -2.215022      6.050449
  H      -6.231233     -2.085012      5.973672
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.197658082576
  N      -3.333922     -3.576646      2.189405
  C      -2.866601     -4.541133      1.197421
  C      -2.543802     -5.927361      1.810408
  N      -3.575524     -6.312303      2.794236
  C      -4.807609     -6.813456      2.145027
  C      -6.040043     -6.543110      3.025486
  N      -5.972637     -5.177852      3.541504
  Mo     -4.123012     -4.488362      3.829721
  N      -3.166708     -5.376002      5.454872
  C      -2.375700     -6.493772      4.980860
  C      -3.072557     -7.230718      3.823317
  H      -2.194980     -7.252080      5.768481
  H      -1.361735     -6.171334      4.646402
  H      -3.939269     -7.751478      4.247680
  H      -2.387977     -7.981463      3.402178
  H      -6.939709     -6.707955      2.412751
  H      -6.073616     -7.279675      3.853594
  H      -4.934717     -6.241206      1.221166
  H      -4.731462     -7.882867      1.903867
  H      -1.980319     -4.189478      0.654749
  H      -3.667005     -4.663073      0.450893
  H      -1.585442     -5.869277      2.343847
  H      -2.447322     -6.679344      1.011905
  C      -0.381439     -3.400749      3.788636
  N      -1.774787     -2.988500      3.912793
  C      -2.464555     -2.525869      2.642210
  C      -1.525191     -1.864947      1.617060
  C      -2.255812     -1.285099      0.426315
  C      -3.415017     -0.520919      0.576580
  C      -4.033785      0.053216     -0.528899
  C      -3.499171     -0.120520     -1.801299
  C      -2.347234     -0.881083     -1.963123
  C      -1.734137     -1.459601     -0.856833
  C      -6.679780     -6.164396      6.659210
  N      -6.290410     -4.977677      5.905866
  C      -6.930364     -4.782512      4.564485
  C      -8.339504     -5.359870      4.431073
  C      -9.351840     -4.697869      5.339102
  C     -10.676041     -5.146907      5.296267
  C     -11.651994     -4.568156      6.096204
  C     -11.317945     -3.528356      6.960046
  C     -10.004319     -3.079782      7.016581
  C      -9.024897     -3.658688      6.211242
  C      -3.912579     -4.609577      8.591052
  N      -3.604134     -3.916784      7.351606
  C      -2.560129     -4.476273      6.468009
  C      -1.365538     -5.048478      7.236491
  C      -0.656989     -4.031409      8.106011
  C      -0.026600     -4.460517      9.277677
  C       0.686781     -3.576497     10.078391
  C       0.779823     -2.236063      9.719752
  C       0.152338     -1.794130      8.560717
  C      -0.557828     -2.682847      7.757195
  H      -0.192103     -4.131322      2.983079
  H      -0.065060     -3.851245      4.736451
  H       0.257408     -2.529183      3.615323
  H      -2.349256     -3.846642      3.939337
  H      -3.122671     -1.719158      2.997073
  H      -0.757666     -2.565899      1.269363
  H      -1.006001     -1.057816      2.154346
  H      -3.837318     -0.371040      1.570703
  H      -4.930151      0.646478     -0.384241
  H      -3.977456      0.341137     -2.657513
  H      -1.916694     -1.020291     -2.948420
  H      -0.827691     -2.043787     -0.984015
  H      -6.080205     -6.197043      7.575249
  H      -7.731754     -6.104422      6.955214
  H      -6.523753     -7.116150      6.121591
  H      -5.341682     -5.123636      5.530002
  H      -7.039082     -3.688615      4.460764
  H      -8.632689     -5.208019      3.383416
  H      -8.344680     -6.441837      4.612789
  H     -10.933466     -5.956180      4.620154
  H     -12.673391     -4.928172      6.044144
  H     -12.073925     -3.071012      7.587842
  H      -9.722408     -2.274880      7.687412
  H      -7.989445     -3.304232      6.284607
  H      -3.133200     -4.445083      9.344270
  H      -4.046502     -5.702549      8.475400
  H      -4.854969     -4.186162      8.968504
  H      -4.404316     -4.094564      6.764350
  H      -2.206832     -3.611377      5.926781
  H      -0.638562     -5.439079      6.506755
  H      -1.664069     -5.906014      7.857246
  H      -0.097012     -5.508353      9.554569
  H       1.172148     -3.938545     10.977885
  H       1.337566     -1.539010     10.334639
  H       0.212461     -0.752469      8.263481
  H      -1.039708     -2.311687      6.850046
  N      -4.847455     -2.979262      5.065582
  N      -5.271625     -2.074178      5.787330
  H      -6.293657     -1.951938      5.694978
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.228985753093
  N      -3.343519     -3.550377      2.167733
  C      -2.862253     -4.528999      1.184147
  C      -2.520982     -5.897486      1.813027
  N      -3.555126     -6.283047      2.809370
  C      -4.790275     -6.807002      2.167110
  C      -6.019178     -6.542661      3.049300
  N      -5.968938     -5.166060      3.546579
  Mo     -4.124602     -4.448863      3.822489
  N      -3.160937     -5.313840      5.456054
  C      -2.354317     -6.441320      4.996824
  C      -3.042675     -7.189529      3.854745
  H      -2.177040     -7.194362      5.790158
  H      -1.341771     -6.118748      4.668462
  H      -3.910834     -7.710988      4.281926
  H      -2.354214     -7.943857      3.438488
  H      -6.920309     -6.727085      2.439829
  H      -6.041731     -7.270331      3.885564
  H      -4.925326     -6.248657      1.231971
  H      -4.699044     -7.880766      1.938497
  H      -1.979488     -4.173145      0.633278
  H      -3.661602     -4.675074      0.436849
  H      -1.562380     -5.823200      2.347105
  H      -2.416174     -6.663817      1.024458
  C      -0.369942     -3.296787      3.758217
  N      -1.775166     -2.902214      3.875819
  C      -2.483446     -2.474592      2.597435
  C      -1.555002     -1.825352      1.558825
  C      -2.289146     -1.279255      0.354337
  C      -3.460851     -0.520499      0.483144
  C      -4.086116      0.021800     -0.640407
  C      -3.547224     -0.178349     -1.913004
  C      -2.382961     -0.933496     -2.054700
  C      -1.763399     -1.479615     -0.928867
  C      -6.704224     -6.149971      6.687952
  N      -6.318993     -4.959447      5.927420
  C      -6.945816     -4.773778      4.571803
  C      -8.343334     -5.368791      4.432559
  C      -9.365193     -4.714593      5.341197
  C     -10.693552     -5.165693      5.291314
  C     -11.678080     -4.591891      6.093730
  C     -11.349068     -3.554388      6.970008
  C     -10.031289     -3.104207      7.036629
  C      -9.043718     -3.677331      6.228917
  C      -3.914136     -4.610346      8.603816
  N      -3.582993     -3.869492      7.390648
  C      -2.541112     -4.435194      6.497033
  C      -1.374234     -5.062553      7.265186
  C      -0.643169     -4.092195      8.169823
  C      -0.041198     -4.572070      9.342191
  C       0.692669     -3.728836     10.176901
  C       0.835297     -2.378703      9.852299
  C       0.236066     -1.886690      8.692099
  C      -0.494142     -2.734591      7.855948
  H      -0.160905     -4.042494      2.966734
  H      -0.044447     -3.722062      4.717401
  H       0.251277     -2.413079      3.566442
  H      -2.324944     -3.772019      3.921916
  H      -3.155126     -1.671839      2.941830
  H      -0.777530     -2.525824      1.223203
  H      -1.041757     -1.000437      2.078714
  H      -3.888250     -0.349804      1.472399
  H      -4.993646      0.611813     -0.512687
  H      -4.031697      0.258058     -2.786068
  H      -1.948456     -1.094018     -3.041362
  H      -0.846975     -2.061285     -1.041903
  H      -6.113804     -6.169745      7.613211
  H      -7.762860     -6.097356      6.973450
  H      -6.534690     -7.109459      6.162282
  H      -5.359750     -5.098093      5.563841
  H      -7.069495     -3.684079      4.457672
  H      -8.632837     -5.222320      3.379863
  H      -8.345633     -6.453842      4.614488
  H     -10.950503     -5.974548      4.605346
  H     -12.704200     -4.954664      6.034396
  H     -12.113527     -3.101627      7.600859
  H      -9.754769     -2.301983      7.721030
  H      -8.008726     -3.326778      6.317839
  H      -3.128475     -4.503389      9.364992
  H      -4.088455     -5.695720      8.448647
  H      -4.845451     -4.168168      8.994009
  H      -4.406751     -3.983935      6.800863
  H      -2.150791     -3.558621      5.975280
  H      -0.649656     -5.458448      6.535548
  H      -1.709353     -5.925760      7.861067
  H      -0.150231     -5.628270      9.595027
  H       1.155524     -4.129925     11.078588
  H       1.409603     -1.712939     10.496070
  H       0.335270     -0.835029      8.422755
  H      -0.952457     -2.326206      6.953571
  N      -4.798187     -2.946789      4.941296
  N      -5.202878     -2.020678      5.616615
  H      -6.229892     -1.874344      5.539220
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.251918721248
  N      -3.351296     -3.528593      2.155657
  C      -2.860708     -4.518453      1.179905
  C      -2.504314     -5.873820      1.819549
  N      -3.537851     -6.260349      2.824557
  C      -4.775578     -6.799786      2.190557
  C      -5.999931     -6.539436      3.076936
  N      -5.963560     -5.154414      3.558827
  Mo     -4.124514     -4.415999      3.822182
  N      -3.154255     -5.262076      5.452183
  C      -2.335372     -6.397176      5.006375
  C      -3.018657     -7.158844      3.879542
  H      -2.159232     -7.141169      5.807435
  H      -1.324674     -6.073830      4.680359
  H      -3.887278     -7.680419      4.308245
  H      -2.329751     -7.915899      3.465533
  H      -6.902380     -6.738481      2.472023
  H      -6.013504     -7.259998      3.919323
  H      -4.916994     -6.252978      1.247987
  H      -4.672818     -7.875619      1.970861
  H      -1.982734     -4.158774      0.622018
  H      -3.659023     -4.682506      0.433799
  H      -1.546050     -5.788353      2.353891
  H      -2.394368     -6.650795      1.040318
  C      -0.355409     -3.203029      3.730072
  N      -1.769417     -2.826374      3.845078
  C      -2.497855     -2.431024      2.562512
  C      -1.580252     -1.794192      1.510560
  C      -2.317923     -1.278086      0.295986
  C      -3.497108     -0.524524      0.407974
  C      -4.128285     -0.011632     -0.727679
  C      -3.589477     -0.236300     -1.998424
  C      -2.417936     -0.986335     -2.124279
  C      -1.792480     -1.502369     -0.985312
  C      -6.728181     -6.135341      6.708803
  N      -6.338152     -4.943243      5.949108
  C      -6.951546     -4.763051      4.584221
  C      -8.342384     -5.366585      4.438559
  C      -9.371395     -4.719323      5.346393
  C     -10.701996     -5.167131      5.285226
  C     -11.692650     -4.598664      6.087201
  C     -11.367885     -3.569284      6.976932
  C     -10.047488     -3.123304      7.057234
  C      -9.054233     -3.690573      6.249897
  C      -3.902991     -4.642539      8.602848
  N      -3.567393     -3.848814      7.419194
  C      -2.527630     -4.402256      6.513839
  C      -1.379823     -5.065607      7.279256
  C      -0.639433     -4.133414      8.216072
  C      -0.061489     -4.655240      9.384334
  C       0.680052     -3.847673     10.250058
  C       0.854970     -2.491356      9.961650
  C       0.279736     -1.957583      8.805338
  C      -0.458030     -2.769796      7.939054
  H      -0.131200     -3.960309      2.951796
  H      -0.021791     -3.605010      4.697580
  H       0.249391     -2.310491      3.520830
  H      -2.294632     -3.707623      3.910352
  H      -3.180040     -1.633373      2.899275
  H      -0.796273     -2.494076      1.185009
  H      -1.070605     -0.954967      2.012752
  H      -3.926661     -0.334651      1.393023
  H      -5.042298      0.574766     -0.613818
  H      -4.079183      0.176110     -2.882657
  H      -1.983408     -1.166558     -3.109791
  H      -0.870680     -2.081423     -1.087367
  H      -6.149718     -6.149467      7.642470
  H      -7.791699     -6.084432      6.981035
  H      -6.550386     -7.098866      6.191199
  H      -5.372512     -5.079802      5.603115
  H      -7.082266     -3.675765      4.462431
  H      -8.630205     -5.220752      3.383854
  H      -8.344129     -6.453236      4.618515
  H     -10.958662     -5.970268      4.589022
  H     -12.720954     -4.959551      6.017457
  H     -12.138026     -3.121566      7.608037
  H      -9.775803     -2.328846      7.755406
  H      -8.018508     -3.348741      6.356007
  H      -3.111621     -4.578705      9.364216
  H      -4.095113     -5.718596      8.405247
  H      -4.828194     -4.205111      9.013927
  H      -4.405232     -3.913585      6.836119
  H      -2.116111     -3.516187      6.011852
  H      -0.653931     -5.457876      6.549572
  H      -1.738718     -5.935704      7.851186
  H      -0.195717     -5.716449      9.611344
  H       1.123427     -4.280859     11.149142
  H       1.435151     -1.853693     10.631469
  H       0.404664     -0.899486      8.566081
  H      -0.897713     -2.329559      7.042929
  N      -4.741995     -2.939852      4.824805
  N      -5.133375     -1.984853      5.468213
  H      -6.157961     -1.812220      5.405274
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.266422702623
  N      -3.354211     -3.508685      2.157243
  C      -2.864893     -4.506527      1.184501
  C      -2.498006     -5.856141      1.826034
  N      -3.525876     -6.244410      2.838794
  C      -4.770061     -6.787074      2.217524
  C      -5.983977     -6.527505      3.116402
  N      -5.954238     -5.137582      3.589354
  Mo     -4.117043     -4.387983      3.834308
  N      -3.134191     -5.223683      5.444565
  C      -2.312900     -6.367794      5.006424
  C      -3.001444     -7.141330      3.895285
  H      -2.135325     -7.100159      5.816414
  H      -1.304876     -6.047528      4.674093
  H      -3.869683     -7.660530      4.328033
  H      -2.318736     -7.902552      3.477558
  H      -6.891189     -6.732765      2.520170
  H      -5.988710     -7.245139      3.961100
  H      -4.919480     -6.246865      1.271956
  H      -4.663612     -7.863569      2.000307
  H      -1.993213     -4.144429      0.618185
  H      -3.665461     -4.679277      0.442572
  H      -1.538133     -5.767047      2.357412
  H      -2.389804     -6.639348      1.052414
  C      -0.326152     -3.120651      3.694744
  N      -1.745827     -2.761382      3.817824
  C      -2.501720     -2.393459      2.538575
  C      -1.597939     -1.771977      1.469128
  C      -2.343984     -1.281071      0.250058
  C      -3.524712     -0.528745      0.354542
  C      -4.166657     -0.042644     -0.786357
  C      -3.638638     -0.293862     -2.056714
  C      -2.465714     -1.042834     -2.175569
  C      -1.829348     -1.531144     -1.030714
  C      -6.751642     -6.128939      6.737188
  N      -6.348497     -4.934605      5.986662
  C      -6.946448     -4.748374      4.614652
  C      -8.335208     -5.351914      4.450910
  C      -9.381849     -4.716130      5.347888
  C     -10.711072     -5.161627      5.254724
  C     -11.718093     -4.604538      6.043980
  C     -11.411763     -3.588253      6.954620
  C     -10.092677     -3.145389      7.067938
  C      -9.083436     -3.701243      6.273259
  C      -3.887059     -4.676535      8.585630
  N      -3.540645     -3.837638      7.432949
  C      -2.502884     -4.378824      6.520202
  C      -1.371248     -5.067539      7.286717
  C      -0.629814     -4.164168      8.250524
  C      -0.076894     -4.717050      9.416342
  C       0.663557     -3.937988     10.308518
  C       0.862779     -2.579187     10.050108
  C       0.312679     -2.014380      8.896214
  C      -0.424205     -2.798053      8.004081
  H      -0.094964     -3.885988      2.925933
  H       0.019664     -3.502894      4.666225
  H       0.263751     -2.221973      3.467755
  H      -2.247337     -3.654566      3.904004
  H      -3.188962     -1.600174      2.873902
  H      -0.813217     -2.473884      1.148713
  H      -1.084985     -0.922581      1.951137
  H      -3.948274     -0.318769      1.338241
  H      -5.082477      0.542952     -0.679423
  H      -4.137533      0.095958     -2.946462
  H      -2.039834     -1.244531     -3.161123
  H      -0.907152     -2.111274     -1.128516
  H      -6.187506     -6.146294      7.679624
  H      -7.818922     -6.075444      6.994341
  H      -6.570066     -7.093015      6.221721
  H      -5.376752     -5.073891      5.663617
  H      -7.076383     -3.661364      4.490655
  H      -8.615401     -5.199704      3.394660
  H      -8.337493     -6.440399      4.621652
  H     -10.955897     -5.954876      4.542228
  H     -12.745128     -4.964270      5.948218
  H     -12.195394     -3.149955      7.576316
  H      -9.836706     -2.362242      7.785167
  H      -8.049513     -3.367832      6.410002
  H      -3.092942     -4.655066      9.346259
  H      -4.097565     -5.740038      8.345360
  H      -4.804525     -4.244621      9.017291
  H      -4.386897     -3.845930      6.856802
  H      -2.074982     -3.488265      6.034396
  H      -0.640767     -5.456340      6.560695
  H      -1.749049     -5.941859      7.838902
  H      -0.230813     -5.780312      9.622319
  H       1.086285     -4.394799     11.206325
  H       1.441434     -1.963975     10.742431
  H       0.456768     -0.952914      8.682439
  H      -0.845735     -2.333050      7.111910
  N      -4.677076     -2.930331      4.747649
  N      -5.050831     -1.941688      5.368233
  H      -6.068264     -1.749771      5.317809
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.276406097682
  N      -3.350801     -3.491990      2.170441
  C      -2.871337     -4.494012      1.195974
  C      -2.498768     -5.843259      1.833088
  N      -3.517820     -6.233933      2.852274
  C      -4.771193     -6.769614      2.246079
  C      -5.970054     -6.509453      3.163235
  N      -5.941081     -5.117784      3.633444
  Mo     -4.103054     -4.364941      3.856377
  N      -3.101297     -5.198293      5.435129
  C      -2.286008     -6.351507      5.000240
  C      -2.989005     -7.133705      3.904777
  H      -2.104481     -7.070815      5.819652
  H      -1.281307     -6.037571      4.654127
  H      -3.855760     -7.648463      4.344884
  H      -2.317182     -7.900011      3.478970
  H      -6.884750     -6.714281      2.578629
  H      -5.965759     -7.228163      4.006734
  H      -4.929993     -6.231081      1.301289
  H      -4.668172     -7.845900      2.025593
  H      -2.006135     -4.131401      0.620772
  H      -3.676617     -4.667399      0.459614
  H      -1.535884     -5.755633      2.359297
  H      -2.396694     -6.628892      1.061425
  C      -0.285375     -3.049432      3.653422
  N      -1.708362     -2.707915      3.793713
  C      -2.496060     -2.362560      2.524297
  C      -1.608556     -1.758884      1.433717
  C      -2.367940     -1.289267      0.214922
  C      -3.545910     -0.534278      0.320297
  C      -4.204106     -0.072731     -0.820357
  C      -3.696510     -0.352885     -2.092102
  C      -2.526469     -1.104806     -2.211905
  C      -1.873464     -1.567461     -1.067007
  C      -6.779741     -6.131356      6.769825
  N      -6.354301     -4.934907      6.035342
  C      -6.933127     -4.732254      4.657725
  C      -8.322655     -5.328574      4.464701
  C      -9.394058     -4.707859      5.342659
  C     -10.719423     -5.148922      5.200238
  C     -11.749581     -4.606428      5.967824
  C     -11.471228     -3.608799      6.906347
  C     -10.156360     -3.171060      7.068605
  C      -9.124291     -3.712813      6.295614
  C      -3.869230     -4.713376      8.555871
  N      -3.504417     -3.834813      7.437706
  C      -2.469883     -4.364204      6.519978
  C      -1.350055     -5.070192      7.288237
  C      -0.613812     -4.187399      8.274737
  C      -0.083150     -4.762402      9.439180
  C       0.649994     -4.004118     10.353607
  C       0.864158     -2.644108     10.119696
  C       0.336436     -2.057243      8.967273
  C      -0.393606     -2.820089      8.053301
  H      -0.053657     -3.819904      2.890254
  H       0.077135     -3.415470      4.624849
  H       0.290500     -2.146168      3.409207
  H      -2.187306     -3.612689      3.902244
  H      -3.183826     -1.572049      2.862390
  H      -0.827589     -2.465298      1.114770
  H      -1.086970     -0.902592      1.893540
  H      -3.955653     -0.303134      1.305165
  H      -5.118201      0.514787     -0.713817
  H      -4.209097      0.015500     -2.982545
  H      -2.117123     -1.329959     -3.198822
  H      -0.954760     -2.152181     -1.166347
  H      -6.233275     -6.159434      7.722093
  H      -7.850470     -6.070530      7.008862
  H      -6.597929     -7.093553      6.251763
  H      -5.375458     -5.080068      5.741214
  H      -7.055370     -3.643723      4.537772
  H      -8.588718     -5.163446      3.406951
  H      -8.326649     -6.419310      4.619428
  H     -10.944049     -5.927466      4.465783
  H     -12.772842     -4.963020      5.833441
  H     -12.273381     -3.182152      7.511356
  H      -9.923216     -2.403328      7.809277
  H      -8.094747     -3.389552      6.473122
  H      -3.075344     -4.736428      9.315803
  H      -4.099613     -5.761072      8.271055
  H      -4.777286     -4.286998      9.008316
  H      -4.352215     -3.775927      6.867806
  H      -2.031008     -3.472090      6.046499
  H      -0.613242     -5.453793      6.566497
  H      -1.740497     -5.948715      7.823638
  H      -0.250178     -5.826441      9.627993
  H       1.053885     -4.477483     11.250904
  H       1.435781     -2.045124     10.830981
  H       0.491738     -0.993806      8.774593
  H      -0.800261     -2.336689      7.163940
  N      -4.620752     -2.892760      4.725431
  N      -4.972072     -1.872054      5.326148
  H      -5.983666     -1.670680      5.285615
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.284723766316
  N      -3.345345     -3.482926      2.195339
  C      -2.875279     -4.482879      1.214544
  C      -2.500001     -5.834524      1.841981
  N      -3.511725     -6.232388      2.863092
  C      -4.773080     -6.757539      2.267759
  C      -5.958964     -6.500535      3.201103
  N      -5.930207     -5.109655      3.675217
  Mo     -4.092169     -4.356312      3.883098
  N      -3.070747     -5.191083      5.425446
  C      -2.261179     -6.350083      4.991681
  C      -2.978490     -7.137329      3.908524
  H      -2.073706     -7.057497      5.818793
  H      -1.260513     -6.039566      4.631508
  H      -3.842727     -7.649952      4.355008
  H      -2.316144     -7.906186      3.472739
  H      -6.879949     -6.701706      2.625296
  H      -5.947765     -7.224283      4.040001
  H      -4.939737     -6.215862      1.326297
  H      -4.674980     -7.832813      2.038987
  H      -2.014800     -4.118333      0.633975
  H      -3.684134     -4.652157      0.481117
  H      -1.534964     -5.749756      2.364865
  H      -2.402054     -6.618394      1.068123
  C      -0.246571     -2.989972      3.625363
  N      -1.672966     -2.669821      3.783745
  C      -2.489952     -2.342056      2.526871
  C      -1.617070     -1.752488      1.418558
  C      -2.389050     -1.298526      0.201770
  C      -3.563871     -0.540255      0.311430
  C      -4.237947     -0.097261     -0.826689
  C      -3.750353     -0.400933     -2.100320
  C      -2.583491     -1.156400     -2.224292
  C      -1.914238     -1.599587     -1.081803
  C      -6.825158     -6.157338      6.787165
  N      -6.368688     -4.956856      6.077518
  C      -6.922571     -4.728962      4.696227
  C      -8.314325     -5.310753      4.470636
  C      -9.403467     -4.697489      5.329673
  C     -10.727693     -5.123295      5.142429
  C     -11.773261     -4.584947      5.890761
  C     -11.512062     -3.606437      6.853782
  C     -10.198632     -3.184251      7.059421
  C      -9.151371     -3.722674      6.305858
  C      -3.852796     -4.740933      8.531130
  N      -3.471160     -3.840130      7.437588
  C      -2.442818     -4.360726      6.516082
  C      -1.325413     -5.072356      7.283701
  C      -0.595982     -4.198718      8.283269
  C      -0.075981     -4.784304      9.446661
  C       0.649283     -4.035015     10.373954
  C       0.865981     -2.673584     10.154241
  C       0.348957     -2.076272      9.002838
  C      -0.373631     -2.830074      8.076399
  H      -0.013289     -3.761892      2.864339
  H       0.132368     -3.344068      4.594978
  H       0.315228     -2.081140      3.369039
  H      -2.126204     -3.585570      3.910814
  H      -3.178334     -1.555394      2.869958
  H      -0.839901     -2.462790      1.099791
  H      -1.087434     -0.891762      1.860233
  H      -3.959314     -0.292227      1.298119
  H      -5.149892      0.492649     -0.717742
  H      -4.276170     -0.049062     -2.989339
  H      -2.190350     -1.400544     -3.212944
  H      -0.999195     -2.188987     -1.184819
  H      -6.301951     -6.203557      7.751621
  H      -7.900048     -6.086587      7.002667
  H      -6.643419     -7.115134      6.261586
  H      -5.381823     -5.109429      5.818845
  H      -7.031971     -3.637784      4.585737
  H      -8.564403     -5.129696      3.411826
  H      -8.325208     -6.403770      4.607772
  H     -10.939859     -5.886312      4.388588
  H     -12.795218     -4.929623      5.722214
  H     -12.326756     -3.183021      7.443493
  H      -9.979905     -2.431732      7.819484
  H      -8.123357     -3.416039      6.516090
  H      -3.058941     -4.796700      9.288790
  H      -4.101014     -5.775615      8.216238
  H      -4.751565     -4.316016      9.000788
  H      -4.317037     -3.721877      6.875626
  H      -2.000441     -3.468048      6.047483
  H      -0.583674     -5.448909      6.563378
  H      -1.718148     -5.955419      7.808990
  H      -0.246237     -5.849277      9.625689
  H       1.043726     -4.516041     11.271016
  H       1.430232     -2.081559     10.876663
  H       0.505717     -1.011122      8.822865
  H      -0.774362     -2.337590      7.189226
  N      -4.580530     -2.858166      4.732071
  N      -4.908903     -1.811763      5.311271
  H      -5.919080     -1.608296      5.275775
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.294185292250
  N      -3.319471     -3.466715      2.239658
  C      -2.867135     -4.460733      1.247143
  C      -2.493186     -5.814134      1.860319
  N      -3.499141     -6.215353      2.882016
  C      -4.767791     -6.724405      2.295396
  C      -5.937650     -6.473924      3.245947
  N      -5.905103     -5.088749      3.732302
  Mo     -4.066358     -4.333350      3.930541
  N      -3.021952     -5.175170      5.425355
  C      -2.224759     -6.342970      4.989390
  C      -2.962780     -7.129124      3.917994
  H      -2.032509     -7.040201      5.822599
  H      -1.227766     -6.038935      4.613299
  H      -3.825557     -7.637171      4.371609
  H      -2.313544     -7.902044      3.469431
  H      -6.865274     -6.665772      2.678673
  H      -5.921016     -7.207202      4.075554
  H      -4.941235     -6.174919      1.360618
  H      -4.677247     -7.797310      2.052942
  H      -2.012380     -4.096181      0.658800
  H      -3.682720     -4.621021      0.519903
  H      -1.525237     -5.736758      2.378630
  H      -2.403021     -6.594777      1.082835
  C      -0.176994     -2.900040      3.595221
  N      -1.608327     -2.609070      3.779112
  C      -2.465381     -2.308023      2.538911
  C      -1.627422     -1.734252      1.395415
  C      -2.432574     -1.315867      0.184795
  C      -3.610182     -0.563894      0.303332
  C      -4.320272     -0.161048     -0.830995
  C      -3.867071     -0.500495     -2.109591
  C      -2.697361     -1.249640     -2.242055
  C      -1.991820     -1.651742     -1.103297
  C      -6.904261     -6.208139      6.805618
  N      -6.401783     -4.998288      6.139319
  C      -6.906600     -4.722179      4.747299
  C      -8.301132     -5.279038      4.464215
  C      -9.417703     -4.676720      5.295691
  C     -10.741132     -5.079202      5.039105
  C     -11.810962     -4.547991      5.758553
  C     -11.576164     -3.599329      6.760540
  C     -10.264383     -3.199953      7.033412
  C      -9.192906     -3.732086      6.309137
  C      -3.837987     -4.764357      8.502402
  N      -3.424292     -3.840228      7.443219
  C      -2.399424     -4.352777      6.524077
  C      -1.288126     -5.075777      7.288688
  C      -0.560290     -4.220207      8.302561
  C      -0.057626     -4.823901      9.462533
  C       0.667003     -4.093652     10.403575
  C       0.901513     -2.733642     10.200132
  C       0.402193     -2.118667      9.051244
  C      -0.321630     -2.853198      8.112627
  H       0.057103     -3.679672      2.842013
  H       0.227249     -3.230859      4.565238
  H       0.364229     -1.983958      3.315109
  H      -2.033724     -3.538478      3.937175
  H      -3.156770     -1.526598      2.885858
  H      -0.852357     -2.445134      1.074089
  H      -1.090398     -0.859645      1.803877
  H      -3.980509     -0.290244      1.294002
  H      -5.234518      0.423696     -0.716442
  H      -4.421866     -0.182285     -2.996085
  H      -2.331454     -1.522167     -3.234636
  H      -1.076225     -2.238640     -1.213456
  H      -6.421818     -6.280848      7.792482
  H      -7.988397     -6.128883      6.978616
  H      -6.712515     -7.156576      6.267191
  H      -5.401140     -5.155614      5.940183
  H      -6.996866     -3.627236      4.660484
  H      -8.519034     -5.068577      3.402958
  H      -8.326562     -6.375684      4.571087
  H     -10.933798     -5.818142      4.254595
  H     -12.831233     -4.874647      5.536986
  H     -12.410342     -3.181489      7.327145
  H     -10.067632     -2.470461      7.823377
  H      -8.167798     -3.446627      6.568727
  H      -3.050628     -4.861341      9.261500
  H      -4.108474     -5.780819      8.151317
  H      -4.728386     -4.339223      8.984204
  H      -4.262040     -3.653097      6.885580
  H      -1.950452     -3.461181      6.062242
  H      -0.543139     -5.446906      6.568856
  H      -1.687318     -5.962471      7.799976
  H      -0.242141     -5.887913      9.629005
  H       1.046437     -4.588243     11.298671
  H       1.465225     -2.156739     10.933741
  H       0.573199     -1.054787      8.883847
  H      -0.710050     -2.346424      7.228613
  N      -4.537164     -2.812805      4.741444
  N      -4.847558     -1.742055      5.296522
  H      -5.856824     -1.540946      5.264842
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.302117555873
  N      -3.283640     -3.461560      2.281160
  C      -2.851170     -4.448389      1.275519
  C      -2.485780     -5.803543      1.879080
  N      -3.490514     -6.201329      2.899905
  C      -4.764427     -6.696200      2.318545
  C      -5.922591     -6.449331      3.279483
  N      -5.883505     -5.068564      3.776878
  Mo     -4.041975     -4.313756      3.972178
  N      -2.976127     -5.160767      5.426865
  C      -2.193172     -6.336935      4.990581
  C      -2.951944     -7.120099      3.930295
  H      -1.997693     -7.026561      5.828668
  H      -1.199231     -6.040574      4.600985
  H      -3.813256     -7.621835      4.393419
  H      -2.314144     -7.897882      3.473486
  H      -6.855281     -6.633488      2.717373
  H      -5.903781     -7.190419      4.102687
  H      -4.941145     -6.139542      1.388233
  H      -4.682901     -7.768228      2.065713
  H      -1.998715     -4.088601      0.681735
  H      -3.673018     -4.596368      0.551685
  H      -1.515554     -5.733985      2.394648
  H      -2.403048     -6.583222      1.098781
  C      -0.107623     -2.829975      3.552748
  N      -1.539179     -2.566269      3.767369
  C      -2.430420     -2.290726      2.549356
  C      -1.632725     -1.731492      1.370902
  C      -2.472883     -1.340203      0.177057
  C      -3.651571     -0.594723      0.316284
  C      -4.393906     -0.214797     -0.801558
  C      -3.973056     -0.572371     -2.084129
  C      -2.803592     -1.317173     -2.237245
  C      -2.065923     -1.696544     -1.114958
  C      -6.996098     -6.269446      6.792451
  N      -6.449586     -5.050100      6.180610
  C      -6.897662     -4.719114      4.784147
  C      -8.291561     -5.251700      4.450279
  C      -9.425772     -4.657037      5.261169
  C     -10.742585     -5.043114      4.962953
  C     -11.825709     -4.517418      5.665483
  C     -11.611570     -3.588513      6.688155
  C     -10.307442     -3.203313      6.999267
  C      -9.222338     -3.732599      6.294463
  C      -3.842182     -4.785569      8.470802
  N      -3.386630     -3.838308      7.448408
  C      -2.361787     -4.342178      6.534679
  C      -1.256402     -5.074253      7.299143
  C      -0.530058     -4.230347      8.321884
  C      -0.044974     -4.842420      9.484416
  C       0.679994     -4.122660     10.432927
  C       0.934271     -2.765713     10.232359
  C       0.453055     -2.143096      9.079359
  C      -0.273851     -2.866382      8.135578
  H       0.123821     -3.617615      2.807395
  H       0.322037     -3.136159      4.520694
  H       0.411832     -1.909854      3.247227
  H      -1.938722     -3.499630      3.959049
  H      -3.121319     -1.511786      2.901028
  H      -0.860062     -2.440946      1.041575
  H      -1.090761     -0.847704      1.748341
  H      -3.995582     -0.307693      1.310850
  H      -5.308071      0.365938     -0.671601
  H      -4.552140     -0.272303     -2.957367
  H      -2.463663     -1.603803     -3.233115
  H      -1.150605     -2.280245     -1.240644
  H      -6.560017     -6.370731      7.797854
  H      -8.085089     -6.182604      6.918833
  H      -6.789220     -7.205995      6.239090
  H      -5.441618     -5.212860      6.052424
  H      -6.970844     -3.620846      4.727263
  H      -8.481174     -5.016524      3.389496
  H      -8.327148     -6.349952      4.530389
  H     -10.919728     -5.766079      4.162624
  H     -12.839625     -4.832701      5.414342
  H     -12.456728     -3.174463      7.239997
  H     -10.127440     -2.488120      7.803204
  H      -8.204702     -3.460032      6.579350
  H      -3.068687     -4.927034      9.240469
  H      -4.132761     -5.784395      8.079013
  H      -4.728929     -4.358869      8.956704
  H      -4.203099     -3.593514      6.887585
  H      -1.906532     -3.449580      6.078951
  H      -0.508247     -5.441411      6.580211
  H      -1.662693     -5.964856      7.799878
  H      -0.244705     -5.904116      9.647608
  H       1.044239     -4.623301     11.331107
  H       1.499194     -2.197367     10.971613
  H       0.640062     -1.082493      8.911263
  H      -0.648865     -2.353520      7.249168
  N      -4.505531     -2.772826      4.760649
  N      -4.796823     -1.685062      5.290706
  H      -5.809293     -1.484248      5.261192
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.308448762010
  N      -3.242088     -3.453268      2.332119
  C      -2.824965     -4.427948      1.310834
  C      -2.467486     -5.786735      1.903973
  N      -3.474262     -6.182733      2.920712
  C      -4.749516     -6.665732      2.336901
  C      -5.903432     -6.426130      3.301614
  N      -5.859380     -5.051455      3.815485
  Mo     -4.017009     -4.295272      4.015381
  N      -2.927697     -5.148783      5.437693
  C      -2.158982     -6.330789      4.998590
  C      -2.935013     -7.106558      3.945488
  H      -1.961540     -7.018160      5.837532
  H      -1.167145     -6.041364      4.598974
  H      -3.795017     -7.603534      4.415996
  H      -2.305300     -7.887111      3.482007
  H      -6.837824     -6.602305      2.739886
  H      -5.885343     -7.176639      4.116441
  H      -4.925140     -6.098896      1.412490
  H      -4.674323     -7.735734      2.071530
  H      -1.972781     -4.070788      0.715600
  H      -3.651167     -4.561892      0.587969
  H      -1.496766     -5.723646      2.419351
  H      -2.388176     -6.563484      1.119776
  C      -0.043052     -2.751884      3.515610
  N      -1.475029     -2.524765      3.766594
  C      -2.397176     -2.270767      2.575488
  C      -1.645388     -1.715181      1.365484
  C      -2.531425     -1.363990      0.191293
  C      -3.721008     -0.637874      0.350958
  C      -4.514365     -0.308065     -0.753148
  C      -4.134591     -0.697917     -2.041201
  C      -2.953206     -1.421840     -2.213814
  C      -2.163680     -1.749951     -1.105319
  C      -7.089015     -6.341630      6.754790
  N      -6.500503     -5.113261      6.204655
  C      -6.889189     -4.719212      4.811735
  C      -8.283260     -5.209689      4.413964
  C      -9.436305     -4.620367      5.201868
  C     -10.748728     -4.963434      4.832703
  C     -11.848577     -4.438248      5.509318
  C     -11.655877     -3.553630      6.576942
  C     -10.356527     -3.210793      6.958658
  C      -9.254766     -3.738854      6.278726
  C      -3.830481     -4.786497      8.462572
  N      -3.335588     -3.832719      7.470043
  C      -2.316700     -4.336690      6.556233
  C      -1.213494     -5.081700      7.314535
  C      -0.481710     -4.249248      8.343804
  C      -0.006366     -4.868484      9.507856
  C       0.725634     -4.156628     10.459525
  C       0.997675     -2.801548     10.259300
  C       0.526409     -2.172320      9.104128
  C      -0.209028     -2.886797      8.158421
  H       0.189803     -3.540223      2.772194
  H       0.417391     -3.037313      4.474801
  H       0.446110     -1.822435      3.189497
  H      -1.846887     -3.460807      3.987914
  H      -3.092019     -1.497563      2.933545
  H      -0.869442     -2.416665      1.026131
  H      -1.106883     -0.815858      1.710794
  H      -4.034770     -0.329629      1.350357
  H      -5.437713      0.256256     -0.608087
  H      -4.755912     -0.439990     -2.904349
  H      -2.645750     -1.734460     -3.214338
  H      -1.241913     -2.320968     -1.245845
  H      -6.699856     -6.475980      7.774649
  H      -8.179983     -6.245051      6.835804
  H      -6.867854     -7.264647      6.184383
  H      -5.489629     -5.280565      6.145839
  H      -6.940058     -3.618518      4.793868
  H      -8.428639     -4.934345      3.355899
  H      -8.342287     -6.308831      4.452009
  H     -10.908990     -5.651085      3.996561
  H     -12.859349     -4.719232      5.202599
  H     -12.514348     -3.140448      7.108731
  H     -10.193277     -2.529749      7.798088
  H      -8.240756     -3.500481      6.616106
  H      -3.070846     -4.964461      9.237187
  H      -4.140990     -5.767784      8.046192
  H      -4.711958     -4.346906      8.948825
  H      -4.133219     -3.530075      6.905150
  H      -1.856280     -3.443955      6.104912
  H      -0.467737     -5.445873      6.591120
  H      -1.624346     -5.976184      7.806176
  H      -0.219451     -5.928585      9.669683
  H       1.081378     -4.662238     11.359203
  H       1.568577     -2.239809     11.000501
  H       0.727213     -1.113502      8.933155
  H      -0.576275     -2.368855      7.270705
  N      -4.479490     -2.749647      4.803054
  N      -4.752203     -1.648965      5.309739
  H      -5.767308     -1.445673      5.285867
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.313743395545
  N      -3.197349     -3.483491      2.367129
  C      -2.796223     -4.451988      1.334025
  C      -2.447455     -5.812997      1.925338
  N      -3.457047     -6.200705      2.941773
  C      -4.733461     -6.676723      2.356254
  C      -5.885653     -6.437223      3.321407
  N      -5.836022     -5.064053      3.842309
  Mo     -3.991636     -4.307958      4.043199
  N      -2.879542     -5.160787      5.447026
  C      -2.124172     -6.350735      5.010681
  C      -2.917615     -7.123714      3.967862
  H      -1.926806     -7.035306      5.852293
  H      -1.133255     -6.072119      4.601417
  H      -3.776901     -7.612381      4.448867
  H      -2.296022     -7.910541      3.502886
  H      -6.820953     -6.609796      2.759579
  H      -5.869047     -7.190773      4.133846
  H      -4.906474     -6.104984      1.433557
  H      -4.663899     -7.746416      2.085634
  H      -1.942700     -4.101831      0.736915
  H      -3.626138     -4.573825      0.612112
  H      -1.476413     -5.753234      2.440345
  H      -2.371382     -6.591455      1.141595
  C       0.020620     -2.714391      3.456292
  N      -1.409590     -2.523490      3.745383
  C      -2.362249     -2.288031      2.584864
  C      -1.658656     -1.723465      1.349052
  C      -2.587855     -1.379204      0.212421
  C      -3.774587     -0.663630      0.421145
  C      -4.604259     -0.329947     -0.645136
  C      -4.265256     -0.706888     -1.944134
  C      -3.088878     -1.422843     -2.165947
  C      -2.262660     -1.754952     -1.095107
  C      -7.172835     -6.408481      6.715227
  N      -6.544388     -5.180104      6.212510
  C      -6.879192     -4.735856      4.826866
  C      -8.274451     -5.181395      4.382915
  C      -9.433155     -4.579715      5.151803
  C     -10.742724     -4.882018      4.742802
  C     -11.847001     -4.342862      5.401531
  C     -11.661822     -3.483552      6.488866
  C     -10.365898     -3.179402      6.908785
  C      -9.259693     -3.722802      6.248028
  C      -3.826951     -4.827938      8.448406
  N      -3.299664     -3.857987      7.488654
  C      -2.278132     -4.351170      6.576202
  C      -1.174357     -5.089171      7.336464
  C      -0.458003     -4.245525      8.361208
  C       0.012446     -4.839403      9.535083
  C       0.731400     -4.107407     10.475778
  C       0.995086     -2.759199     10.254070
  C       0.528504     -2.155902      9.088994
  C      -0.194272     -2.889358      8.155138
  H       0.255372     -3.503672      2.713859
  H       0.514646     -2.978486      4.404806
  H       0.475779     -1.775073      3.109054
  H      -1.755348     -3.458674      3.998926
  H      -3.058880     -1.520495      2.953820
  H      -0.882947     -2.411023      0.983595
  H      -1.121741     -0.818252      1.675373
  H      -4.053817     -0.363512      1.430394
  H      -5.522834      0.228381     -0.461678
  H      -4.913534     -0.444373     -2.777140
  H      -2.813194     -1.724677     -3.175676
  H      -1.343096     -2.317514     -1.272807
  H      -6.824476     -6.568477      7.746110
  H      -8.263660     -6.294523      6.757725
  H      -6.945658     -7.325474      6.136324
  H      -5.535231     -5.354813      6.214652
  H      -6.905539     -3.633810      4.838942
  H      -8.381563     -4.880706      3.327164
  H      -8.360131     -6.278886      4.395450
  H     -10.896755     -5.549482      3.890452
  H     -12.855591     -4.592995      5.064733
  H     -12.523949     -3.058768      7.005978
  H     -10.208529     -2.516915      7.762089
  H      -8.250176     -3.513764      6.611701
  H      -3.084893     -5.038520      9.231064
  H      -4.144345     -5.794020      8.001991
  H      -4.708591     -4.387305      8.933106
  H      -4.073720     -3.510954      6.919324
  H      -1.820040     -3.456145      6.127061
  H      -0.423539     -5.445896      6.614246
  H      -1.579055     -5.985033      7.827014
  H      -0.193514     -5.894187      9.713360
  H       1.083624     -4.592394     11.383875
  H       1.555892     -2.182437     10.986300
  H       0.722591     -1.102989      8.898750
  H      -0.558362     -2.392168      7.259489
  N      -4.448241     -2.753070      4.825457
  N      -4.699373     -1.633730      5.305496
  H      -5.714561     -1.420080      5.292088
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.319446645163
  N      -3.153212     -3.513622      2.403983
  C      -2.767642     -4.474927      1.358798
  C      -2.428058     -5.838322      1.947518
  N      -3.440811     -6.218202      2.962745
  C      -4.718072     -6.686669      2.374826
  C      -5.868639     -6.447882      3.340309
  N      -5.813559     -5.076785      3.869079
  Mo     -3.967249     -4.321068      4.071696
  N      -2.833266     -5.174023      5.456435
  C      -2.091012     -6.371315      5.022496
  C      -2.901621     -7.140857      3.989750
  H      -1.893590     -7.053442      5.866427
  H      -1.101230     -6.103175      4.603809
  H      -3.760149     -7.621334      4.480843
  H      -2.288134     -7.933746      3.523151
  H      -6.804729     -6.616486      2.778166
  H      -5.853627     -7.204968      4.149837
  H      -4.888126     -6.109451      1.454218
  H      -4.654168     -7.755792      2.098255
  H      -1.912405     -4.131671      0.760521
  H      -3.600724     -4.583831      0.637335
  H      -1.457031     -5.782211      2.462761
  H      -2.354752     -6.617981      1.163780
  C       0.080404     -2.681565      3.397720
  N      -1.345587     -2.524999      3.726013
  C      -2.327421     -2.306821      2.596877
  C      -1.672249     -1.734933      1.336880
  C      -2.642520     -1.396400      0.239592
  C      -3.823137     -0.689580      0.497431
  C      -4.686865     -0.350721     -0.529536
  C      -4.389647     -0.715209     -1.837975
  C      -3.221573     -1.425031     -2.108953
  C      -2.360920     -1.762453     -1.077280
  C      -7.257702     -6.473819      6.669599
  N      -6.590297     -5.247147      6.216607
  C      -6.870204     -4.753441      4.841699
  C      -8.264227     -5.152828      4.352001
  C      -9.428255     -4.539338      5.102211
  C     -10.732719     -4.800192      4.653396
  C     -11.841118     -4.247598      5.294442
  C     -11.665241     -3.414736      6.401747
  C     -10.374834     -3.149886      6.859921
  C      -9.264628     -3.708137      6.218068
  C      -3.822777     -4.870128      8.434580
  N      -3.265306     -3.885013      7.507914
  C      -2.241651     -4.366762      6.595870
  C      -1.136156     -5.096351      7.357069
  C      -0.435346     -4.239715      8.374570
  C       0.032484     -4.804876      9.557597
  C       0.738358     -4.050294     10.483812
  C       0.991302     -2.710016     10.237700
  C       0.527039     -2.136167      9.063328
  C      -0.182983     -2.890950      8.144947
  H       0.315971     -3.471763      2.655961
  H       0.607237     -2.924159      4.334224
  H       0.501526     -1.733930      3.030152
  H      -1.664846     -3.457960      4.011224
  H      -3.024597     -1.544119      2.976901
  H      -0.899073     -2.409700      0.945049
  H      -1.136165     -0.824896      1.644344
  H      -4.066943     -0.397156      1.515196
  H      -5.598099      0.203042     -0.307751
  H      -5.063049     -0.447051     -2.639738
  H      -2.978497     -1.716443     -3.126703
  H      -1.446029     -2.317947     -1.292206
  H      -6.951269     -6.659802      7.709436
  H      -8.346585     -6.341139      6.673860
  H      -7.024582     -7.384508      6.082019
  H      -5.587094     -5.431939      6.279690
  H      -6.873094     -3.651502      4.885326
  H      -8.332354     -4.826892      3.300476
  H      -8.375526     -6.247520      4.337348
  H     -10.879085     -5.446568      3.784658
  H     -12.845854     -4.466365      4.927504
  H     -12.530711     -2.978725      6.904372
  H     -10.224565     -2.506789      7.727379
  H      -8.261049     -3.528757      6.608073
  H      -3.097931     -5.112822      9.223058
  H      -4.146092     -5.820219      7.958703
  H      -4.704199     -4.429121      8.919125
  H      -4.015235     -3.494570      6.937329
  H      -1.787079     -3.469251      6.148451
  H      -0.380882     -5.445723      6.635572
  H      -1.533194     -5.993069      7.847834
  H      -0.164461     -5.853492      9.754520
  H       1.088926     -4.511906     11.399863
  H       1.541981     -2.116370     10.958194
  H       0.712440     -1.090253      8.851356
  H      -0.545791     -2.417268      7.241818
  N      -4.418360     -2.757469      4.849289
  N      -4.648388     -1.620745      5.301903
  H      -5.663436     -1.396303      5.298282
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.321848706048
  N      -3.135918     -3.518290      2.409133
  C      -2.760313     -4.474768      1.359009
  C      -2.418322     -5.837056      1.946633
  N      -3.428555     -6.215434      2.962429
  C      -4.706695     -6.679779      2.377402
  C      -5.852248     -6.445934      3.348605
  N      -5.795494     -5.077140      3.878811
  Mo     -3.949177     -4.321570      4.073844
  N      -2.800957     -5.170371      5.447014
  C      -2.064131     -6.366913      5.010676
  C      -2.886872     -7.136228      3.987804
  H      -1.861637     -7.047992      5.854360
  H      -1.077394     -6.101206      4.583127
  H      -3.743136     -7.612127      4.487520
  H      -2.279361     -7.932500      3.518786
  H      -6.791308     -6.615219      2.790999
  H      -5.831540     -7.204777      4.156874
  H      -4.879759     -6.097847      1.460199
  H      -4.644789     -7.747634      2.095454
  H      -1.907169     -4.132564      0.756888
  H      -3.597552     -4.580351      0.641426
  H      -1.446350     -5.779119      2.460117
  H      -2.345734     -6.617452      1.163359
  C       0.105172     -2.659715      3.350086
  N      -1.317299     -2.519490      3.700960
  C      -2.316654     -2.306342      2.590117
  C      -1.686752     -1.729377      1.318528
  C      -2.678687     -1.408824      0.234227
  C      -3.863377     -0.714050      0.506785
  C      -4.750134     -0.394814     -0.507804
  C      -4.472738     -0.767827     -1.818388
  C      -3.301130     -1.466266     -2.103987
  C      -2.417159     -1.783960     -1.084651
  C      -7.271855     -6.494385      6.650970
  N      -6.589305     -5.269394      6.216910
  C      -6.851598     -4.753559      4.850168
  C      -8.247299     -5.129848      4.347431
  C      -9.409675     -4.506618      5.091136
  C     -10.712915     -4.753926      4.634628
  C     -11.820093     -4.193202      5.270563
  C     -11.644189     -3.364219      6.378945
  C     -10.355142     -3.111357      6.843516
  C      -9.246282     -3.679059      6.207849
  C      -3.818016     -4.920081      8.413082
  N      -3.248876     -3.907704      7.513706
  C      -2.220739     -4.366538      6.595325
  C      -1.111731     -5.090972      7.353856
  C      -0.435483     -4.239893      8.397895
  C       0.014942     -4.814824      9.587571
  C       0.696990     -4.062052     10.539316
  C       0.943538     -2.714070     10.312368
  C       0.496756     -2.130619      9.131258
  C      -0.189834     -2.883367      8.187575
  H       0.338368     -3.447675      2.605789
  H       0.649610     -2.895702      4.278156
  H       0.509885     -1.707473      2.974836
  H      -1.623508     -3.452187      3.999993
  H      -3.013861     -1.547678      2.978487
  H      -0.909167     -2.394657      0.918817
  H      -1.158585     -0.810012      1.614411
  H      -4.091983     -0.415701      1.526516
  H      -5.664082      0.149967     -0.274662
  H      -5.164392     -0.515192     -2.610394
  H      -3.073824     -1.764494     -3.123646
  H      -1.500003     -2.331382     -1.310734
  H      -6.976168     -6.694093      7.690740
  H      -8.358710     -6.351417      6.647687
  H      -7.043103     -7.401468      6.056631
  H      -5.589960     -5.458660      6.298492
  H      -6.840787     -3.652271      4.908040
  H      -8.301534     -4.796827      3.297371
  H      -8.372098     -6.222755      4.325094
  H     -10.859110     -5.397377      3.764898
  H     -12.823862     -4.402584      4.898557
  H     -12.508688     -2.921287      6.877110
  H     -10.204786     -2.470377      7.710654
  H      -8.244729     -3.507952      6.600893
  H      -3.101971     -5.186734      9.205736
  H      -4.139228     -5.860183      7.906990
  H      -4.701187     -4.489741      8.903165
  H      -3.986729     -3.490861      6.943585
  H      -1.775417     -3.460489      6.155525
  H      -0.345899     -5.413995      6.630098
  H      -1.499018     -6.004533      7.825760
  H      -0.177535     -5.869166      9.770062
  H       1.033630     -4.531002     11.460752
  H       1.475469     -2.121581     11.053094
  H       0.677248     -1.078097      8.933152
  H      -0.539791     -2.401662      7.279955
  N      -4.394453     -2.757304      4.852285
  N      -4.615169     -1.614760      5.296105
  H      -5.632518     -1.406049      5.326268
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.324352673203
  N      -3.111556     -3.527792      2.433413
  C      -2.741283     -4.475330      1.376128
  C      -2.401051     -5.838576      1.959571
  N      -3.414531     -6.217075      2.969447
  C      -4.690162     -6.674769      2.379030
  C      -5.834801     -6.449701      3.351522
  N      -5.778552     -5.085607      3.888896
  Mo     -3.934268     -4.329420      4.086463
  N      -2.773279     -5.174598      5.447090
  C      -2.044856     -6.373429      5.011348
  C      -2.877827     -7.139033      3.994653
  H      -1.841742     -7.053859      5.855522
  H      -1.058966     -6.114012      4.577822
  H      -3.735293     -7.606999      4.499607
  H      -2.277532     -7.940888      3.525219
  H      -6.774277     -6.617631      2.794227
  H      -5.811580     -7.213177      4.155215
  H      -4.861873     -6.084099      1.467559
  H      -4.628839     -7.739987      2.086768
  H      -1.886420     -4.133053      0.776709
  H      -3.578453     -4.573735      0.657352
  H      -1.431035     -5.780436      2.476592
  H      -2.324865     -6.617614      1.175064
  C       0.130965     -2.636783      3.318227
  N      -1.286694     -2.518581      3.694792
  C      -2.304857     -2.308414      2.606691
  C      -1.704675     -1.720040      1.325997
  C      -2.721524     -1.420535      0.258079
  C      -3.910420     -0.738977      0.548274
  C      -4.826430     -0.447558     -0.450992
  C      -4.574809     -0.835949     -1.763407
  C      -3.398486     -1.520109     -2.066365
  C      -2.484736     -1.809463     -1.062388
  C      -7.322169     -6.535769      6.606401
  N      -6.613604     -5.313491      6.208136
  C      -6.840442     -4.761779      4.852375
  C      -8.236132     -5.096266      4.319078
  C      -9.398558     -4.463209      5.053525
  C     -10.698312     -4.674663      4.568324
  C     -11.805564     -4.105085      5.196248
  C     -11.633043     -3.302647      6.325113
  C     -10.347465     -3.084284      6.817516
  C      -9.238791     -3.661088      6.189775
  C      -3.784344     -4.950820      8.416632
  N      -3.229426     -3.932311      7.525658
  C      -2.201241     -4.370947      6.598196
  C      -1.078435     -5.082972      7.345110
  C      -0.418121     -4.231438      8.399853
  C       0.022214     -4.806010      9.594581
  C       0.688603     -4.049931     10.556758
  C       0.929496     -2.699110     10.335458
  C       0.492952     -2.115897      9.149098
  C      -0.177747     -2.871887      8.194902
  H       0.363291     -3.418587      2.567834
  H       0.694702     -2.867999      4.234466
  H       0.515345     -1.678389      2.939335
  H      -1.575458     -3.450970      4.007783
  H      -3.004579     -1.557599      3.006493
  H      -0.919840     -2.370752      0.915459
  H      -1.189609     -0.790071      1.612278
  H      -4.119939     -0.430358      1.569812
  H      -5.743826      0.086438     -0.204302
  H      -5.290555     -0.606464     -2.543439
  H      -3.191467     -1.830443     -3.087713
  H      -1.565068     -2.347659     -1.301743
  H      -7.047835     -6.759791      7.646805
  H      -8.406394     -6.376325      6.587438
  H      -7.097482     -7.434966      5.999390
  H      -5.619154     -5.510044      6.321339
  H      -6.806338     -3.662806      4.935148
  H      -8.262860     -4.743045      3.274422
  H      -8.384102     -6.185654      4.273680
  H     -10.841556     -5.297888      3.682924
  H     -12.806679     -4.287282      4.802408
  H     -12.497512     -2.853145      6.817479
  H     -10.199564     -2.463607      7.700406
  H      -8.240958     -3.516418      6.603080
  H      -3.070037     -5.207740      9.202563
  H      -4.083448     -5.887269      7.908210
  H      -4.673380     -4.540122      8.911694
  H      -3.963313     -3.509780      6.967965
  H      -1.773095     -3.458422      6.158633
  H      -0.309803     -5.384370      6.614348
  H      -1.447565     -6.008313      7.806860
  H      -0.166142     -5.862588      9.773195
  H       1.017247     -4.518479     11.482411
  H       1.448897     -2.104096     11.084478
  H       0.668690     -1.060748      8.954743
  H      -0.519966     -2.390274      7.283327
  N      -4.378312     -2.767907      4.867282
  N      -4.590185     -1.621442      5.303023
  H      -5.608930     -1.441829      5.390303
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.326861465780
  N      -3.085273     -3.536873      2.460901
  C      -2.715833     -4.476414      1.398512
  C      -2.377043     -5.840064      1.980102
  N      -3.395759     -6.218779      2.982114
  C      -4.667000     -6.672111      2.383595
  C      -5.812894     -6.456599      3.355152
  N      -5.759889     -5.096545      3.898735
  Mo     -3.919537     -4.336215      4.100761
  N      -2.746715     -5.174157      5.452582
  C      -2.027575     -6.377888      5.021947
  C      -2.867185     -7.140890      4.009656
  H      -1.827572     -7.056347      5.868738
  H      -1.040527     -6.127592      4.585427
  H      -3.727480     -7.599347      4.518007
  H      -2.273664     -7.949635      3.542790
  H      -6.751737     -6.625141      2.796971
  H      -5.787120     -7.223972      4.154808
  H      -4.836529     -6.073310      1.477461
  H      -4.603995     -7.734739      2.081483
  H      -1.857766     -4.133254      0.804474
  H      -3.550473     -4.569392      0.676003
  H      -1.410373     -5.779901      2.503002
  H      -2.294325     -6.618569      1.195439
  C       0.154449     -2.608586      3.290763
  N      -1.257657     -2.513718      3.692472
  C      -2.295086     -2.307893      2.627318
  C      -1.726359     -1.706468      1.338316
  C      -2.769165     -1.430504      0.287957
  C      -3.961837     -0.762386      0.596505
  C      -4.908397     -0.502014     -0.385876
  C      -4.684059     -0.908442     -1.699210
  C      -3.503139     -1.577412     -2.020289
  C      -2.558441     -1.835323     -1.033268
  C      -7.376199     -6.576115      6.556251
  N      -6.641251     -5.357982      6.195836
  C      -6.829305     -4.771341      4.851965
  C      -8.222546     -5.061705      4.285062
  C      -9.385372     -4.421778      5.011655
  C     -10.679641     -4.591716      4.493630
  C     -11.787251     -4.016014      5.115141
  C     -11.620345     -3.249436      6.271106
  C     -10.340051     -3.071874      6.796021
  C      -9.231206     -3.654271      6.173872
  C      -3.787305     -4.975455      8.395845
  N      -3.207169     -3.941590      7.536936
  C      -2.180476     -4.372815      6.606634
  C      -1.050179     -5.081579      7.348134
  C      -0.394305     -4.227956      8.402795
  C       0.028671     -4.794311      9.607495
  C       0.688539     -4.033248     10.569606
  C       0.939990     -2.685908     10.338700
  C       0.520944     -2.110703      9.142193
  C      -0.142296     -2.871642      8.187709
  H       0.386402     -3.384346      2.534144
  H       0.737893     -2.834141      4.194788
  H       0.517198     -1.643804      2.908596
  H      -1.527500     -3.446181      4.020071
  H      -2.998902     -1.566696      3.038654
  H      -0.933794     -2.340704      0.916044
  H      -1.226792     -0.765052      1.615679
  H      -4.151203     -0.441408      1.619230
  H      -5.828995      0.020764     -0.125052
  H      -5.424950     -0.704745     -2.465969
  H      -3.317361     -1.901649     -3.042578
  H      -1.636320     -2.363579     -1.286508
  H      -7.124414     -6.825563      7.596557
  H      -8.457502     -6.398982      6.521431
  H      -7.155515     -7.466564      5.935557
  H      -5.652219     -5.561193      6.342198
  H      -6.771304     -3.675836      4.960772
  H      -8.219448     -4.685282      3.248072
  H      -8.393858     -6.146392      4.211641
  H     -10.818120     -5.187730      3.587674
  H     -12.784230     -4.166137      4.695870
  H     -12.485057     -2.796079      6.759419
  H     -10.196461     -2.479330      7.700486
  H      -8.238127     -3.541701      6.611853
  H      -3.079324     -5.270979      9.183838
  H      -4.103035     -5.896506      7.856302
  H      -4.671415     -4.557471      8.895697
  H      -3.928855     -3.477582      6.985136
  H      -1.758688     -3.457371      6.167578
  H      -0.281710     -5.376516      6.614823
  H      -1.412145     -6.010085      7.807211
  H      -0.168131     -5.848303      9.794311
  H       1.003722     -4.495112     11.503282
  H       1.453871     -2.087385     11.087732
  H       0.704331     -1.058124      8.940228
  H      -0.470628     -2.396541      7.267781
  N      -4.364163     -2.776504      4.881608
  N      -4.568298     -1.624636      5.307936
  H      -5.583860     -1.470674      5.454654
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.329222574142
  N      -3.058339     -3.560397      2.479246
  C      -2.691310     -4.495402      1.414314
  C      -2.351541     -5.857051      1.999449
  N      -3.372226     -6.233455      2.998499
  C      -4.640460     -6.688164      2.396961
  C      -5.785671     -6.479143      3.369193
  N      -5.735566     -5.120032      3.911463
  Mo     -3.899720     -4.351838      4.110241
  N      -2.710232     -5.173308      5.455375
  C      -1.998387     -6.382299      5.034174
  C      -2.846431     -7.149801      4.031964
  H      -1.798193     -7.054792      5.886339
  H      -1.011581     -6.141291      4.591453
  H      -3.707227     -7.597590      4.548758
  H      -2.259974     -7.967002      3.570207
  H      -6.725377     -6.652916      2.813116
  H      -5.754232     -7.246233      4.169274
  H      -4.811321     -6.085435      1.493276
  H      -4.574860     -7.749768      2.089892
  H      -1.830969     -4.152296      0.823111
  H      -3.524514     -4.586411      0.689473
  H      -1.386827     -5.791284      2.525293
  H      -2.263661     -6.638382      1.217708
  C       0.179760     -2.589604      3.238996
  N      -1.223848     -2.517726      3.671531
  C      -2.286545     -2.319622      2.633725
  C      -1.759477     -1.704057      1.332323
  C      -2.836043     -1.440657      0.314913
  C      -4.021193     -0.778851      0.659826
  C      -5.000168     -0.529773     -0.291034
  C      -4.816282     -0.941229     -1.608621
  C      -3.643062     -1.603289     -1.965789
  C      -2.665966     -1.850229     -1.010225
  C      -7.424882     -6.618082      6.509412
  N      -6.663565     -5.406812      6.185365
  C      -6.811356     -4.788923      4.853605
  C      -8.200234     -5.034152      4.253376
  C      -9.363759     -4.377671      4.963415
  C     -10.650533     -4.512692      4.416426
  C     -11.759060     -3.922415      5.022807
  C     -11.600469     -3.175781      6.192535
  C     -10.327510     -3.032051      6.745694
  C      -9.217934     -3.629008      6.138370
  C      -3.782101     -4.999700      8.374005
  N      -3.186890     -3.954588      7.542706
  C      -2.156244     -4.371401      6.612560
  C      -1.017302     -5.072651      7.351139
  C      -0.373313     -4.219560      8.414854
  C       0.020267     -4.782674      9.633398
  C       0.666580     -4.019703     10.605817
  C       0.933545     -2.673724     10.371809
  C       0.544348     -2.101548      9.160992
  C      -0.104406     -2.864567      8.195855
  H       0.407658     -3.362382      2.477669
  H       0.787967     -2.805354      4.129547
  H       0.517808     -1.618893      2.847991
  H      -1.472986     -3.449236      4.019207
  H      -2.992780     -1.589083      3.059809
  H      -0.968603     -2.322887      0.886670
  H      -1.267760     -0.755835      1.599615
  H      -4.178443     -0.453278      1.686254
  H      -5.913870     -0.011496     -0.002149
  H      -5.582241     -0.746057     -2.350650
  H      -3.488271     -1.930416     -2.991841
  H      -1.749339     -2.372441     -1.291594
  H      -7.195356     -6.892354      7.548488
  H      -8.502325     -6.421099      6.460283
  H      -7.209969     -7.500416      5.875317
  H      -5.681287     -5.616446      6.365594
  H      -6.728123     -3.697662      4.985739
  H      -8.163472     -4.644279      3.221953
  H      -8.397080     -6.113051      4.160190
  H     -10.782234     -5.093572      3.499980
  H     -12.750331     -4.045934      4.581218
  H     -12.465902     -2.711502      6.669534
  H     -10.190303     -2.454954      7.660841
  H      -8.231493     -3.542183      6.597053
  H      -3.085224     -5.310376      9.164675
  H      -4.092275     -5.909683      7.815690
  H      -4.670441     -4.589145      8.870142
  H      -3.897071     -3.464046      6.999234
  H      -1.744897     -3.450270      6.174923
  H      -0.244919     -5.353515      6.616385
  H      -1.369878     -6.009509      7.802221
  H      -0.188792     -5.835631      9.823369
  H       0.958967     -4.478901     11.550359
  H       1.436502     -2.073887     11.129107
  H       0.739852     -1.049744      8.956346
  H      -0.408865     -2.392185      7.264284
  N      -4.340592     -2.787791      4.886316
  N      -4.534181     -1.626954      5.299787
  H      -5.544803     -1.474559      5.488558
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.331217765814
  N      -3.033935     -3.573540      2.505402
  C      -2.667451     -4.498685      1.433744
  C      -2.328504     -5.861932      2.014076
  N      -3.350271     -6.240931      3.010200
  C      -4.616107     -6.696354      2.405046
  C      -5.761812     -6.496449      3.378327
  N      -5.713838     -5.140785      3.925138
  Mo     -3.882566     -4.365116      4.124009
  N      -2.676214     -5.177321      5.458340
  C      -1.969329     -6.388240      5.039959
  C      -2.824665     -7.156122      4.044160
  H      -1.768063     -7.058820      5.893058
  H      -0.982976     -6.152734      4.592609
  H      -3.685038     -7.596932      4.567369
  H      -2.244547     -7.978345      3.583179
  H      -6.701700     -6.671868      2.823292
  H      -5.726784     -7.266136      4.175398
  H      -4.788716     -6.087141      1.506249
  H      -4.547092     -7.755370      2.089657
  H      -1.803732     -4.152651      0.848728
  H      -3.497874     -4.583300      0.705758
  H      -1.365270     -5.794637      2.541461
  H      -2.237222     -6.641103      1.231328
  C       0.199597     -2.568831      3.200167
  N      -1.193777     -2.519392      3.664309
  C      -2.280184     -2.323423      2.655373
  C      -1.791195     -1.689227      1.347430
  C      -2.896781     -1.448536      0.354409
  C      -4.083041     -0.800057      0.723363
  C      -5.095102     -0.582410     -0.204165
  C      -4.943291     -1.011355     -1.521751
  C      -3.767973     -1.657485     -1.902881
  C      -2.757782     -1.873207     -0.970649
  C      -7.478280     -6.662770      6.453349
  N      -6.690723     -5.458492      6.172915
  C      -6.796765     -4.805942      4.856430
  C      -8.179532     -5.002533      4.223316
  C      -9.340965     -4.324405      4.915750
  C     -10.619869     -4.425998      4.344371
  C     -11.726445     -3.815528      4.934111
  C     -11.573615     -3.081029      6.110987
  C     -10.308305     -2.969156      6.687310
  C      -9.200995     -3.586872      6.096826
  C      -3.767762     -5.068418      8.359925
  N      -3.170107     -3.994278      7.564099
  C      -2.136357     -4.379533      6.623840
  C      -0.980529     -5.065773      7.350346
  C      -0.351636     -4.207623      8.417550
  C       0.025423     -4.759892      9.644774
  C       0.655337     -3.987977     10.619734
  C       0.921055     -2.643922     10.380175
  C       0.548343     -2.082395      9.160521
  C      -0.082356     -2.854666      8.192273
  H       0.421095     -3.334032      2.429870
  H       0.831558     -2.780733      4.074191
  H       0.514551     -1.591969      2.806148
  H      -1.423263     -3.450279      4.026439
  H      -2.988109     -1.606355      3.099958
  H      -0.995922     -2.288810      0.883343
  H      -1.315589     -0.730763      1.609096
  H      -4.216480     -0.462322      1.750304
  H      -6.010016     -0.075704      0.103354
  H      -5.736151     -0.842057     -2.245400
  H      -3.637713     -1.997498     -2.929280
  H      -1.840467     -2.384624     -1.270570
  H      -7.272270     -6.966932      7.488831
  H      -8.551325     -6.445065      6.390612
  H      -7.268796     -7.532891      5.801220
  H      -5.716174     -5.674696      6.385329
  H      -6.687819     -3.720948      5.016296
  H      -8.107789     -4.601610      3.198100
  H      -8.404065     -6.074318      4.111977
  H     -10.746837     -4.997289      3.422274
  H     -12.711614     -3.913744      4.473969
  H     -12.437420     -2.600959      6.574964
  H     -10.175351     -2.400839      7.607218
  H      -8.221575     -3.522748      6.571172
  H      -3.078134     -5.399245      9.149169
  H      -4.064573     -5.964245      7.770239
  H      -4.661877     -4.680067      8.862421
  H      -3.871943     -3.479112      7.035565
  H      -1.746643     -3.445312      6.194112
  H      -0.207607     -5.325511      6.608037
  H      -1.312009     -6.012541      7.795141
  H      -0.182656     -5.811135      9.839695
  H       0.935803     -4.438529     11.570719
  H       1.410535     -2.037290     11.139680
  H       0.742853     -1.032140      8.951793
  H      -0.373607     -2.391362      7.252849
  N      -4.318497     -2.805273      4.906226
  N      -4.502965     -1.643359      5.318498
  H      -5.505437     -1.496095      5.552425
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.332921054253
  N      -3.007083     -3.597760      2.519705
  C      -2.638784     -4.519842      1.447134
  C      -2.303974     -5.882481      2.031316
  N      -3.330094     -6.257340      3.023675
  C      -4.592514     -6.714008      2.413113
  C      -5.740248     -6.516944      3.383977
  N      -5.692842     -5.163013      3.931271
  Mo     -3.865907     -4.381276      4.128773
  N      -2.646478     -5.177517      5.459629
  C      -1.948656     -6.396277      5.053119
  C      -2.810253     -7.167396      4.064820
  H      -1.751510     -7.060903      5.912101
  H      -0.960684     -6.173160      4.602715
  H      -3.672987     -7.595676      4.594340
  H      -2.237740     -7.998873      3.610705
  H      -6.679573     -6.694307      2.828748
  H      -5.704751     -7.286440      4.180878
  H      -4.763414     -6.101776      1.515993
  H      -4.521097     -7.771889      2.094149
  H      -1.769601     -4.174867      0.869365
  H      -3.464263     -4.601270      0.713316
  H      -1.343535     -5.812558      2.562844
  H      -2.208472     -6.664071      1.251452
  C       0.220161     -2.562070      3.150004
  N      -1.161807     -2.529835      3.644356
  C      -2.270227     -2.338642      2.662897
  C      -1.819476     -1.688654      1.348011
  C      -2.952861     -1.457222      0.386284
  C      -4.131132     -0.813868      0.787738
  C      -5.168864     -0.603636     -0.109876
  C      -5.051199     -1.034646     -1.429457
  C      -3.884481     -1.675670     -1.842892
  C      -2.848835     -1.884762     -0.940362
  C      -7.530076     -6.697496      6.394373
  N      -6.717683     -5.502847      6.152637
  C      -6.782835     -4.821566      4.850913
  C      -8.157730     -4.973572      4.188803
  C      -9.316556     -4.287551      4.876563
  C     -10.586564     -4.347051      4.279220
  C     -11.690311     -3.728152      4.865054
  C     -11.543520     -3.028238      6.065097
  C     -10.286916     -2.958353      6.667620
  C      -9.182445     -3.583635      6.080101
  C      -3.770318     -5.084490      8.332987
  N      -3.155015     -4.003235      7.565719
  C      -2.117775     -4.378662      6.627276
  C      -0.954008     -5.055047      7.353923
  C      -0.336395     -4.192128      8.423267
  C       0.002441     -4.730861      9.668399
  C       0.617574     -3.951898     10.647833
  C       0.906132     -2.614315     10.394975
  C       0.572153     -2.066074      9.156897
  C      -0.042884     -2.845689      8.183898
  H       0.433458     -3.323934      2.373693
  H       0.874968     -2.767285      4.008649
  H       0.513682     -1.581407      2.749456
  H      -1.373968     -3.457522      4.023907
  H      -2.978021     -1.632988      3.124618
  H      -1.027368     -2.272984      0.860313
  H      -1.352031     -0.725626      1.605585
  H      -4.237353     -0.473609      1.816560
  H      -6.076555     -0.100347      0.222761
  H      -5.863479     -0.870273     -2.129641
  H      -3.780297     -2.016170     -2.871338
  H      -1.937552     -2.391195     -1.265492
  H      -7.346752     -7.027621      7.426180
  H      -8.598109     -6.458259      6.319272
  H      -7.326373     -7.557724      5.726947
  H      -5.752330     -5.725932      6.396317
  H      -6.650775     -3.743289      5.035976
  H      -8.056467     -4.553025      3.174289
  H      -8.403892     -6.037621      4.049538
  H     -10.708521     -4.891729      3.339292
  H     -12.668708     -3.793117      4.384304
  H     -12.405301     -2.542521      6.526691
  H     -10.158765     -2.417320      7.606055
  H      -8.210431     -3.551936      6.574317
  H      -3.090896     -5.435496      9.124019
  H      -4.067193     -5.967711      7.724159
  H      -4.667506     -4.697496      8.831625
  H      -3.846135     -3.462494      7.047446
  H      -1.737744     -3.439493      6.199181
  H      -0.177852     -5.305998      6.612191
  H      -1.277341     -6.005924      7.796914
  H      -0.224036     -5.776845      9.874485
  H       0.868284     -4.391834     11.613011
  H       1.383615     -2.002291     11.158269
  H       0.785058     -1.020833      8.938039
  H      -0.303386     -2.393678      7.229093
  N      -4.296684     -2.817724      4.908495
  N      -4.471183     -1.652139      5.317256
  H      -5.461764     -1.511140      5.598852
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.334466998264
  N      -2.984334     -3.622274      2.539474
  C      -2.612521     -4.538867      1.464574
  C      -2.279425     -5.901623      2.050230
  N      -3.307888     -6.275559      3.040450
  C      -4.566646     -6.736860      2.425675
  C      -5.716524     -6.545724      3.395064
  N      -5.671427     -5.193651      3.944133
  Mo     -3.849962     -4.401479      4.139406
  N      -2.613600     -5.181811      5.464525
  C      -1.921562     -6.405320      5.067009
  C      -2.788713     -7.180694      4.086376
  H      -1.725125     -7.064897      5.930180
  H      -0.933261     -6.190561      4.612785
  H      -3.651554     -7.599977      4.622893
  H      -2.221876     -8.018628      3.637012
  H      -6.655471     -6.726253      2.839891
  H      -5.678789     -7.315844      4.191172
  H      -4.738409     -6.121371      1.530790
  H      -4.490116     -7.793269      2.102771
  H      -1.738294     -4.191974      0.894758
  H      -3.433177     -4.617297      0.725184
  H      -1.320823     -5.828732      2.584247
  H      -2.180189     -6.684103      1.272001
  C       0.235305     -2.557114      3.103604
  N      -1.133716     -2.542078      3.630086
  C      -2.265382     -2.354429      2.678607
  C      -1.856924     -1.683648      1.359363
  C      -3.020036     -1.460846      0.433264
  C      -4.187378     -0.821925      0.870565
  C      -5.254763     -0.622547      0.007018
  C      -5.178133     -1.060070     -1.313592
  C      -4.022433     -1.695911     -1.762673
  C      -2.956910     -1.894163     -0.894010
  C      -7.578821     -6.744071      6.336197
  N      -6.746674     -5.557180      6.136214
  C      -6.770364     -4.847148      4.850735
  C      -8.134637     -4.952620      4.156291
  C      -9.291555     -4.243638      4.824181
  C     -10.550124     -4.270148      4.201161
  C     -11.651180     -3.626823      4.765808
  C     -11.513058     -2.934443      5.969803
  C     -10.267665     -2.896354      6.597130
  C      -9.166082     -3.546206      6.030715
  C      -3.756084     -5.133123      8.317521
  N      -3.136611     -4.032919      7.583047
  C      -2.098080     -4.384244      6.636293
  C      -0.917471     -5.044328      7.352626
  C      -0.312578     -4.174168      8.421648
  C      -0.007066     -4.695625      9.681738
  C       0.591388     -3.906253     10.662256
  C       0.895558     -2.575483     10.395602
  C       0.595290     -2.044291      9.142160
  C      -0.001851     -2.834741      8.167671
  H       0.438610     -3.314936      2.320004
  H       0.914400     -2.756587      3.944635
  H       0.506629     -1.572308      2.697544
  H      -1.328665     -3.466650      4.026499
  H      -2.972490     -1.662931      3.161499
  H      -1.069914     -2.249823      0.843697
  H      -1.398109     -0.716496      1.615512
  H      -4.261602     -0.476889      1.900657
  H      -6.153217     -0.122753      0.367361
  H      -6.013779     -0.904522     -1.987083
  H      -3.949835     -2.040868     -2.792484
  H      -2.054242     -2.396693     -1.246750
  H      -7.417314     -7.101232      7.362483
  H      -8.642038     -6.486771      6.249841
  H      -7.377557     -7.591813      5.651653
  H      -5.790693     -5.784039      6.411597
  H      -6.616365     -3.776835      5.062527
  H      -7.997352     -4.524557      3.149159
  H      -8.406368     -6.007769      3.998705
  H     -10.664920     -4.808203      3.257712
  H     -12.620656     -3.666198      4.265026
  H     -12.372675     -2.429336      6.414648
  H     -10.145985     -2.360522      7.537938
  H      -8.203483     -3.536344      6.541754
  H      -3.081935     -5.504978      9.104476
  H      -4.046307     -6.000920      7.682873
  H      -4.656861     -4.760260      8.821036
  H      -3.822373     -3.468192      7.082498
  H      -1.739006     -3.434719      6.213714
  H      -0.142156     -5.279038      6.604625
  H      -1.221410     -6.001836      7.793584
  H      -0.246345     -5.736010      9.899137
  H       0.816615     -4.332611     11.639080
  H       1.359488     -1.955464     11.159899
  H       0.821113     -1.004404      8.913241
  H      -0.235598     -2.397579      7.199516
  N      -4.276675     -2.838350      4.922865
  N      -4.442739     -1.671624      5.332603
  H      -5.422079     -1.529674      5.651767
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.335733832755
  N      -2.958308     -3.645811      2.550040
  C      -2.583045     -4.558064      1.473662
  C      -2.253413     -5.921142      2.060960
  N      -3.284129     -6.292881      3.049954
  C      -4.540164     -6.758802      2.431967
  C      -5.692248     -6.570695      3.399808
  N      -5.647761     -5.219690      3.949349
  Mo     -3.831277     -4.419785      4.141891
  N      -2.580771     -5.185257      5.462277
  C      -1.893135     -6.413104      5.074348
  C      -2.764796     -7.192848      4.100581
  H      -1.698382     -7.067768      5.941607
  H      -0.904059     -6.206058      4.617818
  H      -3.627623     -7.604024      4.643401
  H      -2.202848     -8.036504      3.655870
  H      -6.631082     -6.753750      2.845004
  H      -5.653156     -7.340690      4.195957
  H      -4.712298     -6.141530      1.538126
  H      -4.459406     -7.814297      2.107068
  H      -1.703379     -4.210092      0.912160
  H      -3.398587     -4.633184      0.728575
  H      -1.296250     -5.846831      2.596755
  H      -2.152189     -6.704695      1.284435
  C       0.254196     -2.557883      3.052059
  N      -1.101547     -2.555635      3.608244
  C      -2.254176     -2.371361      2.685711
  C      -1.885898     -1.681209      1.363941
  C      -3.076339     -1.468989      0.470945
  C      -4.236923     -0.840968      0.941856
  C      -5.331946     -0.654658      0.111033
  C      -5.289608     -1.093304     -1.209944
  C      -4.140712     -1.717420     -1.692566
  C      -3.047847     -1.903746     -0.856272
  C      -7.626669     -6.780666      6.266953
  N      -6.772848     -5.604330      6.110620
  C      -6.753867     -4.865388      4.844149
  C      -8.107351     -4.918599      4.123456
  C      -9.256352     -4.197999      4.791172
  C     -10.505119     -4.176366      4.148241
  C     -11.597555     -3.519242      4.713065
  C     -11.460504     -2.861735      5.937918
  C     -10.224708     -2.871707      6.585471
  C      -9.131774     -3.534691      6.018202
  C      -3.765576     -5.185586      8.281907
  N      -3.133480     -4.065675      7.586881
  C      -2.085225     -4.389494      6.641387
  C      -0.893603     -5.031848      7.357773
  C      -0.307969     -4.151320      8.426883
  C      -0.050659     -4.647782      9.706874
  C       0.524932     -3.843910     10.688150
  C       0.853617     -2.523858     10.402035
  C       0.602091     -2.017740      9.128098
  C       0.028583     -2.822951      8.152844
  H       0.446891     -3.313309      2.262670
  H       0.955047     -2.751577      3.876538
  H       0.506150     -1.570589      2.640184
  H      -1.281610     -3.475582      4.021804
  H      -2.958964     -1.693058      3.189410
  H      -1.103256     -2.228904      0.822165
  H      -1.437241     -0.709346      1.620234
  H      -4.284246     -0.495289      1.972791
  H      -6.224829     -0.163856      0.497575
  H      -6.146555     -0.947544     -1.857835
  H      -4.094499     -2.062414     -2.723134
  H      -2.150463     -2.397195     -1.235018
  H      -7.487508     -7.167217      7.285813
  H      -8.684211     -6.502620      6.171147
  H      -7.430012     -7.614085      5.563531
  H      -5.827870     -5.837388      6.416019
  H      -6.575546     -3.805324      5.084885
  H      -7.939739     -4.469837      3.130288
  H      -8.404077     -5.962029      3.933794
  H     -10.618741     -4.687288      3.188652
  H     -12.559597     -3.520564      4.196411
  H     -12.313579     -2.346496      6.383217
  H     -10.104004     -2.363479      7.542863
  H      -8.177065     -3.561694      6.544567
  H      -3.105562     -5.578281      9.070964
  H      -4.043952     -6.036708      7.619200
  H      -4.674745     -4.828369      8.779557
  H      -3.808751     -3.481488      7.099100
  H      -1.744034     -3.428608      6.227694
  H      -0.114115     -5.252018      6.609721
  H      -1.182653     -5.994773      7.797925
  H      -0.309665     -5.679460      9.939681
  H       0.713115     -4.250516     11.680674
  H       1.299579     -1.892707     11.166992
  H       0.848435     -0.986596      8.884511
  H      -0.166526     -2.407355      7.167058
  N      -4.253431     -2.856548      4.928354
  N      -4.410944     -1.688545      5.339702
  H      -5.379695     -1.541818      5.688275
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.336835307154
  N      -2.938499     -3.671251      2.567905
  C      -2.556746     -4.579555      1.490930
  C      -2.229646     -5.942730      2.080655
  N      -3.263326     -6.312846      3.067662
  C      -4.514835     -6.785347      2.444941
  C      -5.670403     -6.601740      3.409572
  N      -5.629071     -5.251534      3.959902
  Mo     -3.818471     -4.441071      4.152136
  N      -2.553117     -5.190325      5.468983
  C      -1.870258     -6.422944      5.091277
  C      -2.744230     -7.207732      4.123337
  H      -1.676918     -7.072279      5.962996
  H      -0.880369     -6.223412      4.632829
  H      -3.607159     -7.611988      4.671201
  H      -2.185418     -8.056074      3.683717
  H      -6.608075     -6.788443      2.853760
  H      -5.630040     -7.371612      4.205726
  H      -4.687090     -6.166720      1.551885
  H      -4.427753     -7.839916      2.118703
  H      -1.671305     -4.229533      0.939275
  H      -3.366086     -4.652753      0.738932
  H      -1.274308     -5.866280      2.619021
  H      -2.125323     -6.727472      1.305931
  C       0.265448     -2.564380      3.012644
  N      -1.077072     -2.572284      3.596539
  C      -2.248197     -2.391149      2.701684
  C      -1.920582     -1.681054      1.379105
  C      -3.138228     -1.471813      0.524756
  C      -4.282714     -0.845349      1.033893
  C      -5.403168     -0.661263      0.240659
  C      -5.402958     -1.100880     -1.080286
  C      -4.270786     -1.723575     -1.600874
  C      -3.152132     -1.907698     -0.801953
  C      -7.680753     -6.825877      6.194449
  N      -6.810113     -5.658518      6.085587
  C      -6.746106     -4.891942      4.839335
  C      -8.083676     -4.897616      4.086515
  C      -9.230238     -4.158126      4.738302
  C     -10.466848     -4.109196      4.075778
  C     -11.555743     -3.432873      4.624923
  C     -11.427147     -2.782218      5.852935
  C     -10.203272     -2.818204      6.519193
  C      -9.114171     -3.500979      5.967880
  C      -3.754088     -5.225586      8.265780
  N      -3.117447     -4.091875      7.603546
  C      -2.069409     -4.395454      6.650526
  C      -0.861653     -5.021377      7.357326
  C      -0.283722     -4.129491      8.418405
  C      -0.073999     -4.595908      9.716850
  C       0.486764     -3.777034     10.692472
  C       0.847667     -2.471987     10.381816
  C       0.644558     -1.995748      9.088895
  C       0.086478     -2.816390      8.119001
  H       0.447603     -3.318428      2.218334
  H       0.986452     -2.752429      3.820826
  H       0.499691     -1.575277      2.595231
  H      -1.244456     -3.486528      4.027456
  H      -2.949891     -1.726100      3.226420
  H      -1.148042     -2.212364      0.807819
  H      -1.476816     -0.707889      1.636745
  H      -4.296406     -0.498414      2.065285
  H      -6.282405     -0.171261      0.656740
  H      -6.279289     -0.956314     -1.698796
  H      -4.257149     -2.068764     -2.632010
  H      -2.267331     -2.399265     -1.210374
  H      -7.565974     -7.241820      7.204964
  H      -8.732992     -6.530543      6.086671
  H      -7.482649     -7.642978      5.471997
  H      -5.877257     -5.895217      6.424085
  H      -6.548606     -3.842656      5.109918
  H      -7.879795     -4.439002      3.104833
  H      -8.402530     -5.929879      3.873305
  H     -10.573580     -4.614359      3.113584
  H     -12.508365     -3.413312      4.093241
  H     -12.277404     -2.251541      6.285649
  H     -10.088829     -2.314490      7.478265
  H      -8.169278     -3.545142      6.506494
  H      -3.097666     -5.640342      9.047638
  H      -4.028830     -6.058820      7.579218
  H      -4.665715     -4.878912      8.768446
  H      -3.789402     -3.485087      7.135735
  H      -1.747662     -3.425794      6.242523
  H      -0.085501     -5.232606      6.603523
  H      -1.134296     -5.986378      7.801475
  H      -0.359445     -5.615293      9.969128
  H       0.637903     -4.160115     11.699681
  H       1.281839     -1.829283     11.142508
  H       0.917394     -0.976523      8.827250
  H      -0.070548     -2.426444      7.116629
  N      -4.241037     -2.879498      4.943321
  N      -4.393091     -1.713433      5.361078
  H      -5.348507     -1.572134      5.744883
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.337741671349
  N      -2.916849     -3.697530      2.575892
  C      -2.530386     -4.603524      1.499209
  C      -2.204738     -5.966301      2.091740
  N      -3.238951     -6.334102      3.079882
  C      -4.487574     -6.814432      2.455689
  C      -5.645506     -6.632619      3.418484
  N      -5.605172     -5.282688      3.967993
  Mo     -3.800254     -4.462971      4.156033
  N      -2.520488     -5.195813      5.468586
  C      -1.839369     -6.431196      5.100369
  C      -2.716168     -7.222758      4.139801
  H      -1.645514     -7.074981      5.976173
  H      -0.849468     -6.236711      4.639339
  H      -3.577577     -7.621745      4.694127
  H      -2.159744     -8.074613      3.704213
  H      -6.582889     -6.822233      2.862942
  H      -5.604057     -7.401555      4.215452
  H      -4.661111     -6.196493      1.562087
  H      -4.394902     -7.868739      2.130540
  H      -1.640345     -4.251573      0.955574
  H      -3.334812     -4.675910      0.742009
  H      -1.249692     -5.888000      2.629969
  H      -2.100045     -6.752687      1.319057
  C       0.281693     -2.579262      2.963303
  N      -1.047152     -2.591651      3.573653
  C      -2.236392     -2.413358      2.706715
  C      -1.950626     -1.684880      1.383247
  C      -3.196425     -1.477457      0.571546
  C      -4.320379     -0.849760      1.121249
  C      -5.469176     -0.670473      0.370474
  C      -5.518114     -1.115649     -0.948062
  C      -4.406617     -1.738656     -1.509148
  C      -3.259312     -1.918194     -0.752413
  C      -7.726049     -6.864766      6.119112
  N      -6.839092     -5.708297      6.057611
  C      -6.730512     -4.914795      4.833455
  C      -8.051384     -4.867770      4.053776
  C      -9.190494     -4.112827      4.700800
  C     -10.414327     -4.019376      4.018871
  C     -11.493747     -3.323187      4.561918
  C     -11.368603     -2.697993      5.804038
  C     -10.157476     -2.778979      6.490331
  C      -9.077697     -3.480455      5.944216
  C      -3.756419     -5.294732      8.228653
  N      -3.114850     -4.135889      7.612719
  C      -2.058344     -4.403346      6.656831
  C      -0.834539     -5.005561      7.357845
  C      -0.277321     -4.100083      8.416332
  C      -0.123566     -4.532795      9.732724
  C       0.408907     -3.694061     10.706080
  C       0.796177     -2.402866     10.374757
  C       0.649072     -1.960281      9.063581
  C       0.120170     -2.801224      8.095805
  H       0.451806     -3.334367      2.166460
  H       1.021228     -2.761504      3.756325
  H       0.501360     -1.590072      2.538275
  H      -1.204788     -3.498177      4.023773
  H      -2.932178     -1.760667      3.253450
  H      -1.192879     -2.202565      0.781235
  H      -1.508468     -0.711272      1.640697
  H      -4.295508     -0.498932      2.151337
  H      -6.331804     -0.180228      0.818137
  H      -6.416494     -0.974853     -1.533502
  H      -4.431021     -2.087675     -2.539049
  H      -2.390689     -2.409943     -1.192661
  H      -7.634201     -7.311025      7.118992
  H      -8.772370     -6.551127      6.002467
  H      -7.527880     -7.664170      5.376714
  H      -5.919342     -5.949759      6.426510
  H      -6.511144     -3.878484      5.134465
  H      -7.813484     -4.393050      3.087817
  H      -8.393127     -5.885938      3.810017
  H     -10.517917     -4.504120      3.045435
  H     -12.436406     -3.267765      4.014269
  H     -12.211606     -2.152262      6.232227
  H     -10.045841     -2.295511      7.460687
  H      -8.142665     -3.557760      6.497768
  H      -3.110839     -5.732707      9.007045
  H      -4.014588     -6.105825      7.509124
  H      -4.677246     -4.970947      8.728986
  H      -3.780835     -3.511997      7.163101
  H      -1.761429     -3.420244      6.261263
  H      -0.057557     -5.198219      6.599826
  H      -1.085358     -5.976387      7.802340
  H      -0.431060     -5.540511     10.001066
  H       0.517168     -4.050632     11.727379
  H       1.208082     -1.744732     11.133812
  H       0.943798     -0.952145      8.786933
  H       0.006188     -2.439857      7.077501
  N      -4.221357     -2.902911      4.953262
  N      -4.367621     -1.738098      5.378446
  H      -5.315343     -1.589805      5.779570
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.338510576826
  N      -2.900669     -3.721263      2.582432
  C      -2.506342     -4.626984      1.508385
  C      -2.180179     -5.988357      2.105492
  N      -3.215239     -6.353973      3.094745
  C      -4.459915     -6.843396      2.468353
  C      -5.621271     -6.663878      3.428095
  N      -5.583606     -5.314470      3.977604
  Mo     -3.784953     -4.483616      4.161152
  N      -2.491015     -5.199445      5.471123
  C      -1.812055     -6.438269      5.113225
  C      -2.689425     -7.236526      4.158953
  H      -1.619255     -7.076180      5.993587
  H      -0.821526     -6.249418      4.651087
  H      -3.549820     -7.631211      4.718203
  H      -2.134138     -8.091067      3.727493
  H      -6.557660     -6.856268      2.871583
  H      -5.579595     -7.432257      4.225459
  H      -4.634383     -6.227157      1.573637
  H      -4.360131     -7.897537      2.145480
  H      -1.612274     -4.272059      0.972828
  H      -3.305232     -4.701684      0.745535
  H      -1.225541     -5.907233      2.643770
  H      -2.074500     -6.777043      1.335504
  C       0.292845     -2.599005      2.915564
  N      -1.022517     -2.610295      3.551187
  C      -2.227616     -2.433920      2.711480
  C      -1.981304     -1.686022      1.390213
  C      -3.253656     -1.479542      0.620697
  C      -4.362109     -0.860051      1.211792
  C      -5.537258     -0.683846      0.503637
  C      -5.627191     -1.120438     -0.813667
  C      -4.531067     -1.733459     -1.416294
  C      -3.358254     -1.912720     -0.701401
  C      -7.769223     -6.905665      6.043408
  N      -6.871323     -5.758175      6.029328
  C      -6.719364     -4.940684      4.827940
  C      -8.021732     -4.847068      4.022301
  C      -9.153260     -4.073165      4.660489
  C     -10.367184     -3.951885      3.967703
  C     -11.436734     -3.233491      4.501446
  C     -11.311512     -2.613244      5.744710
  C     -10.110174     -2.721592      6.441529
  C      -9.040520     -3.445476      5.904857
  C      -3.761123     -5.351971      8.192512
  N      -3.110750     -4.175104      7.624922
  C      -2.047802     -4.412363      6.667082
  C      -0.809321     -4.996173      7.362740
  C      -0.264813     -4.076559      8.413407
  C      -0.170678     -4.469367      9.746346
  C       0.337657     -3.609092     10.712216
  C       0.758783     -2.336051     10.356468
  C       0.670767     -1.932981      9.028681
  C       0.167075     -2.796195      8.068030
  H       0.449217     -3.356492      2.117524
  H       1.049495     -2.776893      3.693289
  H       0.501453     -1.610889      2.482083
  H      -1.174410     -3.507263      4.021794
  H      -2.916631     -1.793770      3.280677
  H      -1.238396     -2.190440      0.758600
  H      -1.540861     -0.712471      1.650494
  H      -4.304829     -0.515639      2.241390
  H      -6.387711     -0.201776      0.984105
  H      -6.545179     -0.980389     -1.366410
  H      -4.586712     -2.073997     -2.445866
  H      -2.501461     -2.395757     -1.174705
  H      -7.700268     -7.380094      7.032452
  H      -8.810500     -6.577401      5.916379
  H      -7.565999     -7.687520      5.282961
  H      -5.965260     -6.001239      6.428862
  H      -6.483220     -3.917479      5.159159
  H      -7.751206     -4.362798      3.070092
  H      -8.383644     -5.852140      3.754816
  H     -10.470444     -4.431817      2.992881
  H     -12.371664     -3.156119      3.945207
  H     -12.146711     -2.049794      6.165272
  H      -9.998397     -2.241608      7.412232
  H      -8.113275     -3.540876      6.465043
  H      -3.125242     -5.815661      8.964400
  H      -4.008388     -6.137625      7.442067
  H      -4.689215     -5.044439      8.689406
  H      -3.772641     -3.531822      7.195845
  H      -1.770543     -3.416698      6.285978
  H      -0.034270     -5.176720      6.600287
  H      -1.043107     -5.969707      7.811335
  H      -0.506492     -5.461914     10.033343
  H       0.400056     -3.934310     11.746634
  H       1.151442     -1.661093     11.109804
  H       0.992489     -0.938874      8.734854
  H       0.096794     -2.467923      7.035219
  N      -4.207956     -2.927325      4.965083
  N      -4.351421     -1.766680      5.402571
  H      -5.288424     -1.623692      5.828471
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.339138715817
  N      -2.889967     -3.741531      2.582189
  C      -2.492350     -4.648152      1.510360
  C      -2.162760     -6.008005      2.110817
  N      -3.195147     -6.372175      3.104900
  C      -4.437773     -6.871090      2.479940
  C      -5.600461     -6.691624      3.438831
  N      -5.563307     -5.342255      3.987362
  Mo     -3.770086     -4.502771      4.163635
  N      -2.465005     -5.204322      5.470281
  C      -1.785246     -6.444313      5.120136
  C      -2.662789     -7.249384      4.171371
  H      -1.591528     -7.077217      6.003865
  H      -0.794778     -6.257710      4.656739
  H      -3.520755     -7.642939      4.735428
  H      -2.107226     -8.104449      3.741761
  H      -6.537179     -6.886173      2.883285
  H      -5.557993     -7.458976      4.237273
  H      -4.614756     -6.258429      1.583110
  H      -4.332119     -7.925692      2.161421
  H      -1.597834     -4.289729      0.977147
  H      -3.289737     -4.726470      0.746468
  H      -1.206476     -5.924583      2.645525
  H      -2.059381     -6.798561      1.342883
  C       0.305121     -2.631261      2.870399
  N      -0.998355     -2.632319      3.526250
  C      -2.215844     -2.455010      2.709948
  C      -2.001265     -1.693613      1.390170
  C      -3.294271     -1.479954      0.659075
  C      -4.368627     -0.831767      1.278753
  C      -5.561116     -0.645946      0.606949
  C      -5.704242     -1.104214     -0.701700
  C      -4.643644     -1.747499     -1.332284
  C      -3.451990     -1.934272     -0.653792
  C      -7.798983     -6.940924      5.978409
  N      -6.894612     -5.800732      6.005644
  C      -6.706657     -4.962561      4.825512
  C      -7.992315     -4.824825      3.999832
  C      -9.116672     -4.038573      4.636674
  C     -10.321118     -3.886373      3.933860
  C     -11.380720     -3.150947      4.464518
  C     -11.255311     -2.545195      5.715399
  C     -10.063673     -2.685163      6.422954
  C      -9.003761     -3.425167      5.888826
  C      -3.760715     -5.433959      8.155452
  N      -3.115719     -4.231355      7.638541
  C      -2.045842     -4.423667      6.674759
  C      -0.787728     -4.978372      7.359496
  C      -0.265100     -4.044006      8.406874
  C      -0.224716     -4.402717      9.750601
  C       0.250333     -3.520183     10.712545
  C       0.690215     -2.258672     10.341588
  C       0.655240     -1.889257      9.002890
  C       0.185606     -2.775472      8.045988
  H       0.446248     -3.393265      2.073445
  H       1.074439     -2.807603      3.636055
  H       0.509942     -1.646527      2.427534
  H      -1.151157     -3.517649      4.016675
  H      -2.894800     -1.823974      3.299996
  H      -1.279531     -2.195887      0.732933
  H      -1.552597     -0.723788      1.649003
  H      -4.269062     -0.469252      2.301760
  H      -6.382842     -0.139796      1.109013
  H      -6.635269     -0.956419     -1.226530
  H      -4.740685     -2.105046     -2.355977
  H      -2.622438     -2.439740     -1.149652
  H      -7.746230     -7.441341      6.955528
  H      -8.836390     -6.601688      5.846433
  H      -7.591613     -7.704985      5.200684
  H      -6.000173     -6.044619      6.429081
  H      -6.454967     -3.952515      5.183909
  H      -7.694646     -4.326769      3.063170
  H      -8.371127     -5.815855      3.704729
  H     -10.424219     -4.354269      2.952869
  H     -12.308061     -3.048469      3.899768
  H     -12.082824     -1.968686      6.133664
  H      -9.952161     -2.216961      7.399996
  H      -8.084164     -3.542983      6.457475
  H      -3.127449     -5.923681      8.914077
  H      -3.993469     -6.190123      7.370209
  H      -4.696084     -5.152471      8.656716
  H      -3.779687     -3.577430      7.232130
  H      -1.799026     -3.413107      6.312856
  H      -0.015586     -5.135422      6.588960
  H      -0.992950     -5.957710      7.808576
  H      -0.577542     -5.385129     10.048418
  H       0.271171     -3.818445     11.755593
  H       1.056354     -1.566095     11.091907
  H       0.991944     -0.903886      8.699006
  H       0.153468     -2.475335      7.003108
  N      -4.194168     -2.951739      4.978375
  N      -4.336057     -1.797600      5.433430
  H      -5.267070     -1.657255      5.872898
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.339793940688
  N      -2.888375     -3.757211      2.581005
  C      -2.484061     -4.666340      1.513633
  C      -2.145364     -6.022961      2.118548
  N      -3.174271     -6.388471      3.117276
  C      -4.413591     -6.900402      2.494326
  C      -5.578082     -6.723416      3.452349
  N      -5.545355     -5.373151      3.998828
  Mo     -3.759578     -4.521171      4.167968
  N      -2.444625     -5.207222      5.472925
  C      -1.761184     -6.447071      5.130657
  C      -2.634355     -7.260257      4.185215
  H      -1.566502     -7.074578      6.017948
  H      -0.770506     -6.260000      4.667905
  H      -3.489580     -7.656935      4.751414
  H      -2.074838     -8.113050      3.756757
  H      -6.514708     -6.922860      2.897796
  H      -5.532969     -7.489240      4.252437
  H      -4.594811     -6.293473      1.594377
  H      -4.299019     -7.955761      2.182090
  H      -1.592171     -4.301596      0.979951
  H      -3.281076     -4.753714      0.750129
  H      -1.187542     -5.934324      2.649905
  H      -2.042154     -6.815772      1.353125
  C       0.310007     -2.664181      2.833609
  N      -0.983678     -2.649513      3.506030
  C      -2.212131     -2.471236      2.710749
  C      -2.023481     -1.692291      1.398028
  C      -3.333744     -1.478263      0.696189
  C      -4.400497     -0.841014      1.344573
  C      -5.610414     -0.656269      0.702796
  C      -5.776844     -1.100363     -0.604868
  C      -4.723579     -1.731550     -1.264095
  C      -3.515697     -1.920820     -0.614477
  C      -7.828343     -6.980404      5.911496
  N      -6.922530     -5.844819      5.981543
  C      -6.698044     -4.988031      4.823007
  C      -7.965364     -4.804599      3.978371
  C      -9.079494     -4.001826      4.613862
  C     -10.275845     -3.819414      3.904378
  C     -11.321455     -3.061066      4.430802
  C     -11.190321     -2.462796      5.684487
  C     -10.007174     -2.634120      6.399612
  C      -8.961224     -3.396412      5.869401
  C      -3.761501     -5.517002      8.122366
  N      -3.123797     -4.291403      7.658273
  C      -2.049781     -4.436433      6.687142
  C      -0.771384     -4.963324      7.359031
  C      -0.263656     -4.013376      8.398575
  C      -0.279444     -4.332966      9.751603
  C       0.170678     -3.428316     10.704046
  C       0.640600     -2.183678     10.313627
  C       0.660952     -1.852850      8.965480
  C       0.216319     -2.761876      8.018041
  H       0.436187     -3.433039      2.040230
  H       1.089672     -2.839246      3.589304
  H       0.514919     -1.684102      2.379545
  H      -1.141354     -3.522292      4.016849
  H      -2.883756     -1.851475      3.321193
  H      -1.313202     -2.185733      0.720381
  H      -1.575585     -0.723901      1.663617
  H      -4.282894     -0.490255      2.367296
  H      -6.426550     -0.161055      1.228210
  H      -6.720655     -0.951603     -1.107233
  H      -4.838478     -2.076673     -2.287343
  H      -2.692252     -2.416186     -1.133129
  H      -7.791151     -7.506497      6.875886
  H      -8.863095     -6.634361      5.773277
  H      -7.612079     -7.724957      5.117149
  H      -6.040012     -6.087030      6.429635
  H      -6.432400     -3.991881      5.208436
  H      -7.640487     -4.294708      3.057288
  H      -8.362976     -5.779630      3.656674
  H     -10.383078     -4.280346      2.920737
  H     -12.242224     -2.934027      3.860013
  H     -12.006701     -1.868205      6.099342
  H      -9.891683     -2.172443      7.379104
  H      -8.048198     -3.536069      6.444215
  H      -3.126409     -6.035896      8.860470
  H      -3.987490     -6.238716      7.303636
  H      -4.700655     -5.260118      8.632423
  H      -3.793674     -3.628160      7.278016
  H      -1.833525     -3.411126      6.348316
  H      -0.005531     -5.100654      6.578983
  H      -0.949554     -5.946218      7.811296
  H      -0.658087     -5.301217     10.062680
  H       0.147658     -3.695490     11.754705
  H       0.987196     -1.473704     11.056375
  H       1.021531     -0.880468      8.648493
  H       0.224601     -2.494444      6.965909
  N      -4.191348     -2.979262      4.995195
  N      -4.336903     -1.834110      5.471977
  H      -5.265813     -1.699553      5.917291
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.340489063380
  N      -2.892339     -3.762269      2.573096
  C      -2.482504     -4.677282      1.512295
  C      -2.130999     -6.028258      2.123649
  N      -3.155875     -6.395099      3.127368
  C      -4.392154     -6.918707      2.507282
  C      -5.557571     -6.742370      3.464424
  N      -5.529056     -5.391642      4.009725
  Mo     -3.749729     -4.529109      4.170315
  N      -2.429414     -5.203762      5.475797
  C      -1.743294     -6.444349      5.140646
  C      -2.610061     -7.263009      4.195611
  H      -1.550417     -7.067477      6.031235
  H      -0.751514     -6.257081      4.680906
  H      -3.463396     -7.665077      4.760888
  H      -2.045262     -8.112069      3.766971
  H      -6.493771     -6.944779      2.910457
  H      -5.511137     -7.506900      4.265500
  H      -4.576938     -6.319536      1.603115
  H      -4.269864     -7.975303      2.203225
  H      -1.596951     -4.306796      0.972285
  H      -3.281853     -4.778136      0.752598
  H      -1.171792     -5.932551      2.651659
  H      -2.027076     -6.824441      1.361593
  C       0.315288     -2.709983      2.799483
  N      -0.969834     -2.664265      3.484145
  C      -2.205357     -2.480900      2.705178
  C      -2.032083     -1.690658      1.397997
  C      -3.353124     -1.466273      0.719519
  C      -4.396770     -0.807268      1.383546
  C      -5.617518     -0.612997      0.764650
  C      -5.818435     -1.070959     -0.535064
  C      -4.788925     -1.725364     -1.209064
  C      -3.569145     -1.922721     -0.582242
  C      -7.846546     -7.010553      5.856747
  N      -6.945073     -5.875019      5.962498
  C      -6.691332     -5.004882      4.822116
  C      -7.943484     -4.789966      3.963512
  C      -9.052976     -3.982491      4.602222
  C     -10.249404     -3.794457      3.897372
  C     -11.288390     -3.028610      4.426247
  C     -11.150464     -2.427958      5.677561
  C      -9.967709     -2.605802      6.388638
  C      -8.928861     -3.376275      5.856521
  C      -3.779986     -5.585283      8.079206
  N      -3.138951     -4.343574      7.672772
  C      -2.057907     -4.447542      6.702900
  C      -0.766561     -4.957221      7.371843
  C      -0.266016     -3.991899      8.399976
  C      -0.340761     -4.265267      9.760987
  C       0.094893     -3.338748     10.697915
  C       0.607827     -2.118672     10.283505
  C       0.685563     -1.833440      8.927401
  C       0.255366     -2.764867      7.995603
  H       0.421795     -3.490807      2.014814
  H       1.100514     -2.886690      3.548850
  H       0.530521     -1.739507      2.329489
  H      -1.140703     -3.521089      4.016382
  H      -2.868311     -1.868077      3.332598
  H      -1.337605     -2.185763      0.704833
  H      -1.574875     -0.727531      1.665776
  H      -4.252500     -0.446767      2.400621
  H      -6.414581     -0.100256      1.302019
  H      -6.770835     -0.915027     -1.020078
  H      -4.931254     -2.082223     -2.226452
  H      -2.764749     -2.436296     -1.112737
  H      -7.820219     -7.557568      6.810258
  H      -8.880860     -6.663626      5.712667
  H      -7.618523     -7.737619      5.049351
  H      -6.072687     -6.113581      6.430992
  H      -6.419075     -4.019476      5.229552
  H      -7.600768     -4.266328      3.056868
  H      -8.350484     -5.752678      3.617517
  H     -10.362229     -4.257100      2.915612
  H     -12.209282     -2.897429      3.858985
  H     -11.961381     -1.827019      6.094161
  H      -9.847585     -2.142784      7.366433
  H      -8.017242     -3.519207      6.429155
  H      -3.148104     -6.136671      8.795536
  H      -4.006655     -6.269269      7.230558
  H      -4.721446     -5.346108      8.592291
  H      -3.812926     -3.671186      7.314305
  H      -1.861220     -3.408611      6.390331
  H      -0.004305     -5.084397      6.587681
  H      -0.930915     -5.940766      7.830731
  H      -0.755167     -5.213378     10.088175
  H       0.025937     -3.568893     11.755193
  H       0.943228     -1.391543     11.013953
  H       1.079681     -0.880125      8.593616
  H       0.306020     -2.536047      6.935660
  N      -4.191157     -2.995802      5.009494
  N      -4.342890     -1.861702      5.511265
  H      -5.269136     -1.745178      5.965889
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.341241173475
  N      -2.906851     -3.762173      2.566883
  C      -2.491945     -4.684658      1.513587
  C      -2.124890     -6.028673      2.131275
  N      -3.145057     -6.398355      3.139502
  C      -4.379173     -6.931831      2.523402
  C      -5.544480     -6.755094      3.480339
  N      -5.518404     -5.405132      4.027277
  Mo     -3.744894     -4.533148      4.178135
  N      -2.422467     -5.199980      5.482601
  C      -1.733819     -6.441489      5.153049
  C      -2.594816     -7.264314      4.206966
  H      -1.542146     -7.060414      6.046721
  H      -0.741198     -6.252980      4.696010
  H      -3.446788     -7.672818      4.769580
  H      -2.024681     -8.109007      3.776971
  H      -6.480125     -6.956771      2.926143
  H      -5.498427     -7.519774      4.280807
  H      -4.567367     -6.341640      1.614604
  H      -4.250917     -7.989911      2.228114
  H      -1.615790     -4.308649      0.962984
  H      -3.295374     -4.801881      0.760609
  H      -1.164911     -5.924243      2.656529
  H      -2.018570     -6.828180      1.372813
  C       0.313415     -2.770130      2.776049
  N      -0.962966     -2.679682      3.469933
  C      -2.203838     -2.487978      2.702914
  C      -2.034829     -1.689934      1.401054
  C      -3.360346     -1.452068      0.734444
  C      -4.389876     -0.778567      1.406876
  C      -5.615276     -0.570819      0.799908
  C      -5.834522     -1.029842     -0.495924
  C      -4.819426     -1.700099     -1.177393
  C      -3.595076     -1.911262     -0.562232
  C      -7.861071     -7.033455      5.825236
  N      -6.966388     -5.895333      5.957526
  C      -6.688930     -5.017441      4.828989
  C      -7.927108     -4.779500      3.956943
  C      -9.037614     -3.970406      4.594245
  C     -10.230683     -3.776069      3.883853
  C     -11.267011     -3.001856      4.406656
  C     -11.130517     -2.400385      5.658511
  C      -9.952206     -2.587180      6.376942
  C      -8.915806     -3.364979      5.850230
  C      -3.773472     -5.669745      8.048278
  N      -3.148169     -4.403917      7.698315
  C      -2.069563     -4.456877      6.718197
  C      -0.757651     -4.940792      7.369454
  C      -0.262791     -3.963094      8.389865
  C      -0.373186     -4.207310      9.754393
  C       0.051644     -3.265180     10.681985
  C       0.587760     -2.058430     10.254392
  C       0.699582     -1.801374      8.894782
  C       0.280178     -2.748925      7.972162
  H       0.394106     -3.567739      2.005744
  H       1.100449     -2.951065      3.522207
  H       0.547890     -1.814770      2.284994
  H      -1.151998     -3.519261      4.022478
  H      -2.858984     -1.879316      3.343300
  H      -1.351608     -2.189243      0.699196
  H      -1.567126     -0.732751      1.672093
  H      -4.231326     -0.418206      2.421569
  H      -6.400900     -0.046474      1.343686
  H      -6.789845     -0.862279     -0.972161
  H      -4.976515     -2.058351     -2.191551
  H      -2.802380     -2.437010     -1.098957
  H      -7.842872     -7.594608      6.771210
  H      -8.895841     -6.689080      5.674329
  H      -7.620125     -7.747476      5.010296
  H      -6.101809     -6.131027      6.442225
  H      -6.412479     -4.039392      5.250680
  H      -7.568785     -4.242986      3.063778
  H      -8.337869     -5.732303      3.588906
  H     -10.342563     -4.238891      2.901463
  H     -12.184717     -2.864710      3.833862
  H     -11.939006     -1.792840      6.070730
  H      -9.834186     -2.124955      7.356343
  H      -8.008493     -3.514013      6.430826
  H      -3.129665     -6.255754      8.725918
  H      -4.005807     -6.308319      7.165961
  H      -4.711274     -5.462355      8.585019
  H      -3.834462     -3.730064      7.366924
  H      -1.903268     -3.407306      6.430939
  H      -0.005536     -5.050155      6.573160
  H      -0.895720     -5.926569      7.830535
  H      -0.807091     -5.144252     10.089356
  H      -0.044733     -3.472063     11.742060
  H       0.914774     -1.318778     10.977519
  H       1.111574     -0.858092      8.551956
  H       0.355312     -2.543988      6.907961
  N      -4.196631     -3.010222      5.031569
  N      -4.356921     -1.890845      5.563296
  H      -5.286354     -1.792785      6.015776
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.342046676691
  N      -2.926172     -3.748935      2.558711
  C      -2.508191     -4.680587      1.513784
  C      -2.123829     -6.015898      2.138291
  N      -3.140166     -6.389209      3.149048
  C      -4.373702     -6.927607      2.537241
  C      -5.537283     -6.749845      3.495541
  N      -5.511469     -5.401379      4.046216
  Mo     -3.741609     -4.523535      4.186315
  N      -2.421025     -5.189914      5.489446
  C      -1.733349     -6.434284      5.164073
  C      -2.589825     -7.256068      4.214636
  H      -1.546672     -7.050634      6.060264
  H      -0.738845     -6.246735      4.711641
  H      -3.442424     -7.669800      4.772385
  H      -2.016126     -8.097286      3.782506
  H      -6.473101     -6.947940      2.940968
  H      -5.492320     -7.516097      4.294298
  H      -4.564562     -6.345903      1.624186
  H      -4.242695     -7.987272      2.249659
  H      -1.643696     -4.300752      0.948494
  H      -3.317461     -4.816023      0.770399
  H      -1.164485     -5.900648      2.662753
  H      -2.011852     -6.818880      1.383985
  C       0.308893     -2.844726      2.755337
  N      -0.956421     -2.691491      3.457549
  C      -2.199940     -2.486237      2.698670
  C      -2.021736     -1.687385      1.399700
  C      -3.343823     -1.429750      0.732300
  C      -4.359365     -0.730578      1.400160
  C      -5.584681     -0.507706      0.793755
  C      -5.817742     -0.978318     -0.496586
  C      -4.816086     -1.674434     -1.172899
  C      -3.591459     -1.899583     -0.558556
  C      -7.871661     -7.035116      5.813867
  N      -6.983266     -5.893139      5.963112
  C      -6.689157     -5.014485      4.839773
  C      -7.919125     -4.773232      3.958026
  C      -9.039055     -3.976840      4.595388
  C     -10.236731     -3.803738      3.888460
  C     -11.280930     -3.038956      4.409683
  C     -11.147859     -2.425928      5.656553
  C      -9.965595     -2.593231      6.372356
  C      -8.921826     -3.362235      5.847600
  C      -3.774343     -5.735080      8.018298
  N      -3.157293     -4.453321      7.721677
  C      -2.081236     -4.463198      6.735558
  C      -0.753963     -4.931190      7.373384
  C      -0.257624     -3.944731      8.386318
  C      -0.388185     -4.167172      9.754136
  C       0.037398     -3.214825     10.672692
  C       0.593383     -2.020028     10.232806
  C       0.724086     -1.784204      8.870012
  C       0.303496     -2.741858      7.956464
  H       0.354080     -3.665764      2.007445
  H       1.095638     -3.031614      3.500268
  H       0.571617     -1.912421      2.235011
  H      -1.168324     -3.511667      4.030893
  H      -2.846311     -1.875617      3.346910
  H      -1.347037     -2.197861      0.697212
  H      -1.538632     -0.737876      1.671487
  H      -4.190733     -0.363343      2.411455
  H      -6.359898      0.036402      1.333895
  H      -6.773760     -0.799925     -0.972289
  H      -4.984861     -2.043319     -2.182296
  H      -2.810340     -2.446828     -1.091219
  H      -7.860721     -7.603035      6.756207
  H      -8.906679     -6.694289      5.654505
  H      -7.618566     -7.742021      4.997169
  H      -6.125470     -6.128186      6.459567
  H      -6.414520     -4.038078      5.266264
  H      -7.556333     -4.222796      3.075152
  H      -8.321842     -5.723191      3.573967
  H     -10.346510     -4.276047      2.910156
  H     -12.202056     -2.918804      3.839552
  H     -11.961901     -1.825122      6.067623
  H      -9.851040     -2.122809      7.348453
  H      -8.013468     -3.497063      6.428640
  H      -3.119079     -6.353656      8.652645
  H      -4.021687     -6.327338      7.110385
  H      -4.703895     -5.555417      8.578598
  H      -3.854662     -3.778530      7.413114
  H      -1.935595     -3.405173      6.471855
  H      -0.010294     -5.028758      6.567958
  H      -0.874798     -5.919065      7.836498
  H      -0.837574     -5.094776     10.096553
  H      -0.074114     -3.404048     11.735510
  H       0.921615     -1.272409     10.948699
  H       1.151368     -0.850234      8.517929
  H       0.392006     -2.554367      6.889064
  N      -4.200675     -3.010822      5.052682
  N      -4.369104     -1.905524      5.612278
  H      -5.304759     -1.824704      6.056452
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.342688106576
  N      -2.948787     -3.734520      2.554772
  C      -2.531528     -4.673593      1.515093
  C      -2.131255     -6.001754      2.143552
  N      -3.142877     -6.380035      3.156802
  C      -4.377879     -6.920916      2.550503
  C      -5.538544     -6.742217      3.511893
  N      -5.511262     -5.394479      4.065770
  Mo     -3.743063     -4.512843      4.196703
  N      -2.424148     -5.182633      5.496727
  C      -1.736865     -6.428746      5.172328
  C      -2.591201     -7.248732      4.219716
  H      -1.553155     -7.043965      6.069728
  H      -0.741338     -6.240438      4.723072
  H      -3.443586     -7.667308      4.774110
  H      -2.014961     -8.086828      3.784817
  H      -6.475358     -6.936770      2.957771
  H      -5.493818     -7.509925      4.309354
  H      -4.572263     -6.345630      1.634440
  H      -4.246606     -7.982068      2.268211
  H      -1.678310     -4.291622      0.934947
  H      -3.347648     -4.823486      0.782406
  H      -1.172608     -5.875913      2.667013
  H      -2.012976     -6.806807      1.392297
  C       0.297381     -2.915693      2.745714
  N      -0.956514     -2.701606      3.454060
  C      -2.200513     -2.483121      2.697813
  C      -2.006145     -1.688919      1.398777
  C      -3.319678     -1.410092      0.722487
  C      -4.323719     -0.684528      1.379042
  C      -5.541541     -0.440884      0.764052
  C      -5.778755     -0.918050     -0.523380
  C      -4.788522     -1.641132     -1.187967
  C      -3.571193     -1.886043     -0.565479
  C      -7.880763     -7.026906      5.823860
  N      -6.996037     -5.881596      5.978788
  C      -6.693189     -5.007547      4.853607
  C      -7.918735     -4.771694      3.964180
  C      -9.051332     -3.989995      4.597518
  C     -10.250890     -3.837288      3.887103
  C     -11.306311     -3.083632      4.402084
  C     -11.182975     -2.462283      5.646670
  C      -9.999326     -2.610850      6.366809
  C      -8.944314     -3.368300      5.847880
  C      -3.754831     -5.794659      8.009782
  N      -3.156063     -4.496978      7.747818
  C      -2.089899     -4.467429      6.749200
  C      -0.746707     -4.916040      7.366880
  C      -0.250455     -3.924907      8.376525
  C      -0.374781     -4.146106      9.746275
  C       0.053533     -3.190865     10.662419
  C       0.606338     -1.995073     10.218476
  C       0.730385     -1.760456      8.853803
  C       0.306112     -2.720387      7.942728
  H       0.308032     -3.757094      2.020068
  H       1.082679     -3.109425      3.490187
  H       0.587741     -2.007182      2.198708
  H      -1.188255     -3.505925      4.043550
  H      -2.839323     -1.865987      3.347871
  H      -1.336516     -2.212588      0.701269
  H      -1.507013     -0.747062      1.669559
  H      -4.151366     -0.312244      2.388190
  H      -6.307871      0.124516      1.294855
  H      -6.728835     -0.723427     -1.005604
  H      -4.961081     -2.015951     -2.194624
  H      -2.799002     -2.454106     -1.089208
  H      -7.876772     -7.592881      6.767352
  H      -8.915151     -6.689077      5.654642
  H      -7.618008     -7.734380      5.011476
  H      -6.142636     -6.118599      6.481900
  H      -6.421313     -4.028949      5.276447
  H      -7.555123     -4.211016      3.087882
  H      -8.309856     -5.722335      3.570217
  H     -10.353314     -4.316564      2.910703
  H     -12.228533     -2.979283      3.828871
  H     -12.005347     -1.869935      6.053240
  H      -9.892909     -2.134760      7.341952
  H      -8.036035     -3.490399      6.434392
  H      -3.076901     -6.436127      8.594964
  H      -4.025886     -6.348430      7.085013
  H      -4.667822     -5.645649      8.606459
  H      -3.866311     -3.827509      7.458824
  H      -1.967900     -3.404426      6.500918
  H      -0.013217     -4.998769      6.550241
  H      -0.845346     -5.906970      7.828204
  H      -0.821202     -5.074923     10.090900
  H      -0.052824     -3.378664     11.726877
  H       0.937741     -1.245475     10.932352
  H       1.155545     -0.826147      8.497835
  H       0.389842     -2.533592      6.873916
  N      -4.205572     -3.008843      5.074649
  N      -4.380442     -1.916731      5.657328
  H      -5.316038     -1.862838      6.104759
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343190323738
  N      -2.964634     -3.715877      2.558726
  C      -2.552317     -4.659857      1.521141
  C      -2.141370     -5.983350      2.150700
  N      -3.150931     -6.365499      3.162898
  C      -4.387800     -6.901134      2.558218
  C      -5.546143     -6.721961      3.521521
  N      -5.514608     -5.377416      4.082358
  Mo     -3.745469     -4.497446      4.208516
  N      -2.429120     -5.174677      5.503894
  C      -1.748376     -6.425073      5.179993
  C      -2.603723     -7.238500      4.223242
  H      -1.571350     -7.040875      6.078116
  H      -0.750654     -6.241013      4.734490
  H      -3.458221     -7.657109      4.774034
  H      -2.029067     -8.076754      3.786363
  H      -6.483469     -6.909256      2.966482
  H      -5.504360     -7.493266      4.315261
  H      -4.582244     -6.326364      1.642499
  H      -4.259976     -7.962484      2.275204
  H      -1.707974     -4.278574      0.928426
  H      -3.375092     -4.817864      0.798278
  H      -1.184162     -5.849969      2.674958
  H      -2.016554     -6.788825      1.400947
  C       0.287622     -2.973590      2.744863
  N      -0.953804     -2.706128      3.460063
  C      -2.197428     -2.475563      2.704899
  C      -1.985736     -1.688467      1.404607
  C      -3.289740     -1.394592      0.715243
  C      -4.287781     -0.647356      1.356930
  C      -5.499804     -0.393279      0.730754
  C      -5.737456     -0.882323     -0.552975
  C      -4.752526     -1.626211     -1.202972
  C      -3.540697     -1.880373     -0.569878
  C      -7.897580     -7.003793      5.833405
  N      -7.011196     -5.859080      5.992677
  C      -6.699772     -4.990298      4.865430
  C      -7.921910     -4.764907      3.967751
  C      -9.073032     -4.005939      4.594943
  C     -10.274978     -3.887986      3.882516
  C     -11.349617     -3.158374      4.392153
  C     -11.243147     -2.526178      5.632981
  C     -10.057120     -2.640088      6.354859
  C      -8.983213     -3.374381      5.841712
  C      -3.731464     -5.828156      8.014453
  N      -3.145348     -4.522699      7.771350
  C      -2.091387     -4.468950      6.760328
  C      -0.735865     -4.907309      7.358732
  C      -0.233958     -3.915318      8.365712
  C      -0.339861     -4.142472      9.737353
  C       0.098825     -3.189329     10.652351
  C       0.644935     -1.990347     10.205779
  C       0.750780     -1.750041      8.839245
  C       0.314971     -2.707065      7.929356
  H       0.267375     -3.830150      2.037913
  H       1.072580     -3.174504      3.487181
  H       0.600831     -2.086540      2.176407
  H      -1.200120     -3.497559      4.061954
  H      -2.829089     -1.849612      3.353739
  H      -1.316940     -2.223654      0.715005
  H      -1.474655     -0.752114      1.673761
  H      -4.115097     -0.266527      2.363407
  H      -6.262276      0.188813      1.249729
  H      -6.684011     -0.680903     -1.043261
  H      -4.926009     -2.011116     -2.206374
  H      -2.773127     -2.465434     -1.081939
  H      -7.905744     -7.564591      6.779933
  H      -8.929108     -6.664415      5.650596
  H      -7.626719     -7.715853      5.028193
  H      -6.163720     -6.102833      6.502054
  H      -6.431860     -4.008510      5.283330
  H      -7.559791     -4.193338      3.097811
  H      -8.295486     -5.718876      3.564844
  H     -10.364594     -4.376859      2.909565
  H     -12.273517     -3.082163      3.818004
  H     -12.080286     -1.952180      6.035521
  H      -9.963868     -2.155364      7.327192
  H      -8.074515     -3.471807      6.430575
  H      -3.030774     -6.485249      8.552614
  H      -4.034457     -6.353358      7.083978
  H      -4.622355     -5.700548      8.648577
  H      -3.865938     -3.855882      7.499225
  H      -1.984902     -3.402924      6.520461
  H      -0.011519     -4.981436      6.533032
  H      -0.819622     -5.900969      7.817684
  H      -0.780104     -5.074410     10.084221
  H       0.007039     -3.381587     11.718447
  H       0.985784     -1.242940     10.918721
  H       1.171706     -0.814082      8.479988
  H       0.386266     -2.515067      6.859603
  N      -4.207133     -2.999248      5.094925
  N      -4.384627     -1.913864      5.691009
  H      -5.326333     -1.862646      6.128167
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343637370497
  N      -2.981145     -3.702103      2.560877
  C      -2.578076     -4.650838      1.523401
  C      -2.154171     -5.969720      2.153493
  N      -3.157746     -6.356772      3.168806
  C      -4.398224     -6.891693      2.570650
  C      -5.552817     -6.711619      3.538216
  N      -5.517747     -5.366524      4.099375
  Mo     -3.747830     -4.486210      4.218640
  N      -2.430203     -5.167827      5.509206
  C      -1.751437     -6.419630      5.184551
  C      -2.607981     -7.230615      4.226555
  H      -1.577212     -7.035801      6.082940
  H      -0.752903     -6.235902      4.741074
  H      -3.461437     -7.651278      4.777396
  H      -2.033429     -8.067903      3.787567
  H      -6.491925     -6.896968      2.984783
  H      -5.510174     -7.483252      4.332198
  H      -4.596970     -6.319012      1.654280
  H      -4.273004     -7.954057      2.288607
  H      -1.744362     -4.270974      0.914962
  H      -3.410309     -4.816324      0.813511
  H      -1.196634     -5.826930      2.675034
  H      -2.023938     -6.775767      1.405256
  C       0.273847     -3.027448      2.742830
  N      -0.954672     -2.709020      3.463680
  C      -2.198440     -2.470314      2.707416
  C      -1.971600     -1.691868      1.403992
  C      -3.266553     -1.382248      0.704841
  C      -4.255439     -0.613347      1.334131
  C      -5.459724     -0.344078      0.698774
  C      -5.699326     -0.840370     -0.581769
  C      -4.723359     -1.605558     -1.219650
  C      -3.518947     -1.873754     -0.577966
  C      -7.913708     -6.977823      5.850463
  N      -7.023474     -5.834790      6.009543
  C      -6.704462     -4.974571      4.877255
  C      -7.922821     -4.759074      3.971636
  C      -9.089371     -4.018718      4.590718
  C     -10.291682     -3.927743      3.873080
  C     -11.381899     -3.215977      4.374529
  C     -11.290799     -2.575418      5.612477
  C     -10.104300     -2.662766      6.339554
  C      -9.014617     -3.378844      5.834204
  C      -3.706416     -5.868738      8.016217
  N      -3.133218     -4.551995      7.791277
  C      -2.090606     -4.470058      6.770053
  C      -0.723612     -4.893941      7.349937
  C      -0.221794     -3.902661      8.358383
  C      -0.298450     -4.145426      9.730131
  C       0.145736     -3.196154     10.647612
  C       0.669336     -1.985773     10.203920
  C       0.745990     -1.730186      8.837378
  C       0.304139     -2.682714      7.925056
  H       0.224861     -3.899583      2.056933
  H       1.060178     -3.232160      3.483377
  H       0.606058     -2.161915      2.151557
  H      -1.212383     -3.488657      4.078595
  H      -2.823284     -1.833830      3.352692
  H      -1.305114     -2.238058      0.721488
  H      -1.447588     -0.761303      1.669665
  H      -4.080574     -0.226595      2.337847
  H      -6.215290      0.255401      1.207413
  H      -6.640367     -0.627870     -1.078664
  H      -4.898626     -1.996364     -2.220474
  H      -2.757941     -2.474820     -1.080651
  H      -7.936626     -7.528151      6.802426
  H      -8.940858     -6.635917      5.650896
  H      -7.635336     -7.699259      5.056690
  H      -6.181656     -6.085624      6.524586
  H      -6.438274     -3.988755      5.286521
  H      -7.560610     -4.180152      3.106389
  H      -8.281292     -5.716142      3.562591
  H     -10.369104     -4.424054      2.902597
  H     -12.305847     -3.160937      3.796476
  H     -12.140107     -2.015543      6.009063
  H     -10.023033     -2.171628      7.309989
  H      -8.105521     -3.458085      6.427633
  H      -2.984945     -6.536734      8.509099
  H      -4.040067     -6.368619      7.083042
  H      -4.573658     -5.766868      8.684330
  H      -3.862696     -3.889012      7.533565
  H      -2.003477     -3.400801      6.536977
  H      -0.007022     -4.954606      6.515995
  H      -0.789258     -5.891946      7.803379
  H      -0.719975     -5.086798     10.075797
  H       0.077289     -3.400678     11.713836
  H       1.015532     -1.241860     10.918814
  H       1.150091     -0.786152      8.478767
  H       0.354853     -2.477424      6.856182
  N      -4.206130     -2.991930      5.110677
  N      -4.385251     -1.913249      5.717348
  H      -5.318652     -1.888267      6.172153
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343988526933
  N      -2.988046     -3.693512      2.567511
  C      -2.595576     -4.645223      1.528611
  C      -2.165556     -5.962207      2.157771
  N      -3.165099     -6.350958      3.175223
  C      -4.408615     -6.882161      2.581232
  C      -5.559681     -6.700080      3.552110
  N      -5.519407     -5.355719      4.114790
  Mo     -3.747738     -4.478258      4.228934
  N      -2.427710     -5.163995      5.513384
  C      -1.754809     -6.418954      5.188731
  C      -2.615299     -7.226273      4.230969
  H      -1.584292     -7.035422      6.087645
  H      -0.755325     -6.239338      4.745951
  H      -3.468637     -7.645219      4.783222
  H      -2.043804     -8.064979      3.790587
  H      -6.500234     -6.881953      3.000217
  H      -5.517743     -7.472498      4.345403
  H      -4.609340     -6.309005      1.665746
  H      -4.287411     -7.944768      2.298023
  H      -1.769080     -4.268693      0.908610
  H      -3.435496     -4.812605      0.828926
  H      -1.207652     -5.814897      2.677002
  H      -2.032960     -6.768255      1.410043
  C       0.264393     -3.077105      2.738789
  N      -0.948668     -2.715768      3.467540
  C      -2.193350     -2.469309      2.714231
  C      -1.958906     -1.695327      1.409210
  C      -3.249809     -1.374124      0.707893
  C      -4.229730     -0.589871      1.332275
  C      -5.432048     -0.311652      0.695872
  C      -5.678968     -0.814574     -0.580811
  C      -4.711709     -1.594398     -1.214147
  C      -3.509088     -1.870873     -0.571795
  C      -7.936134     -6.953657      5.851976
  N      -7.039994     -5.815515      6.017924
  C      -6.708358     -4.958931      4.886486
  C      -7.919503     -4.745169      3.969804
  C      -9.102017     -4.022713      4.578754
  C     -10.302197     -3.959460      3.854600
  C     -11.409266     -3.267947      4.347222
  C     -11.337288     -2.620120      5.582665
  C     -10.152703     -2.679211      6.315700
  C      -9.046061     -3.375158      5.819165
  C      -3.674852     -5.901536      8.021270
  N      -3.114572     -4.577411      7.809344
  C      -2.084755     -4.472706      6.776807
  C      -0.706029     -4.881736      7.337604
  C      -0.205345     -3.890455      8.347060
  C      -0.258347     -4.144930      9.718289
  C       0.186642     -3.196921     10.637463
  C       0.688221     -1.976054     10.196286
  C       0.741283     -1.708929      8.830269
  C       0.298367     -2.659888      7.916230
  H       0.187672     -3.960986      2.071442
  H       1.053858     -3.285885      3.474688
  H       0.610050     -2.231101      2.127747
  H      -1.213676     -3.483232      4.095045
  H      -2.810228     -1.824815      3.358990
  H      -1.295958     -2.248083      0.728781
  H      -1.425272     -0.769451      1.672740
  H      -4.048882     -0.198128      2.333073
  H      -6.180940      0.299820      1.200204
  H      -6.618971     -0.595822     -1.078022
  H      -4.892845     -1.990426     -2.212017
  H      -2.754734     -2.483211     -1.070829
  H      -7.977142     -7.497719      6.806673
  H      -8.957497     -6.605938      5.635008
  H      -7.650680     -7.681625      5.066915
  H      -6.206498     -6.074938      6.541808
  H      -6.442207     -3.972414      5.293990
  H      -7.552214     -4.157094      3.112824
  H      -8.263921     -5.702674      3.549781
  H     -10.364629     -4.462752      2.886608
  H     -12.331385     -3.235233      3.764766
  H     -12.199977     -2.076410      5.972779
  H     -10.086202     -2.182026      7.284302
  H      -8.138652     -3.433873      6.417011
  H      -2.932367     -6.578135      8.469217
  H      -4.040466     -6.379362      7.088521
  H      -4.516758     -5.821576      8.724030
  H      -3.852443     -3.917236      7.568598
  H      -2.016563     -3.401049      6.549063
  H       0.002202     -4.929339      6.495477
  H      -0.753267     -5.883331      7.785659
  H      -0.662149     -5.094714     10.063111
  H       0.136919     -3.410748     11.703347
  H       1.035512     -1.233385     10.912564
  H       1.128537     -0.757160      8.472465
  H       0.331984     -2.444460      6.848332
  N      -4.199493     -2.985546      5.126472
  N      -4.376123     -1.908979      5.738724
  H      -5.305916     -1.888586      6.202176
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344320449353
  N      -2.993702     -3.688889      2.573804
  C      -2.612138     -4.642994      1.533103
  C      -2.175588     -5.958492      2.160887
  N      -3.169672     -6.349129      3.182132
  C      -4.415986     -6.879574      2.593806
  C      -5.563383     -6.695864      3.568433
  N      -5.519362     -5.350919      4.129936
  Mo     -3.746867     -4.474451      4.238141
  N      -2.422237     -5.160994      5.516531
  C      -1.752755     -6.417677      5.191905
  C      -2.616744     -7.223943      4.236109
  H      -1.583636     -7.033807      6.091392
  H      -0.753121     -6.240314      4.748727
  H      -3.468568     -7.642002      4.791377
  H      -2.047420     -8.063508      3.794518
  H      -6.505576     -6.877092      3.019085
  H      -5.520337     -7.467650      4.362491
  H      -4.620351     -6.306855      1.678798
  H      -4.297182     -7.942604      2.310463
  H      -1.792928     -4.269238      0.901832
  H      -3.459995     -4.811943      0.843748
  H      -1.216396     -5.806867      2.676294
  H      -2.042026     -6.764545      1.413401
  C       0.254012     -3.122955      2.733857
  N      -0.943395     -2.721668      3.469656
  C      -2.190046     -2.470303      2.719987
  C      -1.951996     -1.698926      1.413741
  C      -3.241246     -1.367739      0.714084
  C      -4.210939     -0.569448      1.336571
  C      -5.412627     -0.282600      0.702391
  C      -5.669513     -0.791156     -0.570126
  C      -4.712387     -1.584527     -1.201859
  C      -3.510201     -1.869031     -0.562008
  C      -7.959645     -6.933700      5.848671
  N      -7.057316     -5.801249      6.023515
  C      -6.710650     -4.947463      4.894502
  C      -7.912647     -4.730166      3.966027
  C      -9.107810     -4.021026      4.564423
  C     -10.305279     -3.980207      3.833854
  C     -11.425363     -3.303047      4.316652
  C     -11.369253     -2.647483      5.548589
  C     -10.187178     -2.683826      6.287654
  C      -9.067330     -3.365249      5.800797
  C      -3.643031     -5.940277      8.021662
  N      -3.096644     -4.607478      7.825133
  C      -2.078873     -4.476311      6.783120
  C      -0.688668     -4.868022      7.326228
  C      -0.191844     -3.876168      8.337180
  C      -0.222827     -4.141572      9.707270
  C       0.219551     -3.193753     10.628250
  C       0.697110     -1.961986     10.190254
  C       0.728241     -1.684119      8.825344
  C       0.287750     -2.634688      7.909495
  H       0.150730     -4.019139      2.087083
  H       1.048135     -3.333124      3.464794
  H       0.609548     -2.296575      2.101662
  H      -1.213728     -3.476785      4.110687
  H      -2.799806     -1.819487      3.365106
  H      -1.293561     -2.256404      0.732970
  H      -1.409897     -0.777265      1.675395
  H      -4.022023     -0.173325      2.334189
  H      -6.153636      0.340000      1.204701
  H      -6.609391     -0.566210     -1.065200
  H      -4.901359     -1.984920     -2.196615
  H      -2.763493     -2.491667     -1.059714
  H      -8.020750     -7.471727      6.805498
  H      -8.974281     -6.579431      5.612830
  H      -7.666702     -7.668178      5.072578
  H      -6.232813     -6.068527      6.557395
  H      -6.442483     -3.961642      5.302329
  H      -7.537068     -4.133743      3.118393
  H      -8.246407     -5.686121      3.534087
  H     -10.355076     -4.490521      2.868903
  H     -12.345207     -3.288105      3.729658
  H     -12.242348     -2.115438      5.931412
  H     -10.132931     -2.180312      7.253589
  H      -8.161487     -3.407000      6.402841
  H      -2.880380     -6.622392      8.424137
  H      -4.038861     -6.396494      7.090699
  H      -4.458794     -5.885613      8.756516
  H      -3.843199     -3.950372      7.602858
  H      -2.031887     -3.401917      6.562183
  H       0.011724     -4.900869      6.476708
  H      -0.716400     -5.873209      7.768396
  H      -0.607207     -5.100121     10.050747
  H       0.187353     -3.416326     11.693296
  H       1.042678     -1.219707     10.908016
  H       1.097013     -0.724209      8.469161
  H       0.305331     -2.410028      6.842933
  N      -4.192463     -2.983510      5.140230
  N      -4.366619     -1.909305      5.757075
  H      -5.287859     -1.898825      6.237324
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344636626317
  N      -2.996213     -3.686498      2.581512
  C      -2.626381     -4.641829      1.537916
  C      -2.186287     -5.957549      2.162861
  N      -3.174762     -6.348967      3.188490
  C      -4.423904     -6.878715      2.606080
  C      -5.567466     -6.692942      3.584538
  N      -5.519843     -5.346985      4.143561
  Mo     -3.746128     -4.472388      4.246732
  N      -2.416261     -5.159223      5.519055
  C      -1.749310     -6.416712      5.193138
  C      -2.617642     -7.222740      4.240655
  H      -1.579360     -7.032890      6.092472
  H      -0.750413     -6.240541      4.747912
  H      -3.467287     -7.639559      4.800218
  H      -2.050796     -8.063319      3.797780
  H      -6.511369     -6.874511      3.038351
  H      -5.522835     -7.463351      4.379999
  H      -4.631909     -6.306017      1.691838
  H      -4.307616     -7.942050      2.322403
  H      -1.813082     -4.271346      0.897156
  H      -3.481655     -4.809550      0.857810
  H      -1.225145     -5.804436      2.673711
  H      -2.054183     -6.763115      1.414709
  C       0.244560     -3.160601      2.732029
  N      -0.938477     -2.725313      3.473808
  C      -2.186669     -2.471819      2.726840
  C      -1.946850     -1.702650      1.419294
  C      -3.235505     -1.364025      0.722316
  C      -4.196430     -0.554659      1.344136
  C      -5.398361     -0.261581      0.713156
  C      -5.664476     -0.774963     -0.555488
  C      -4.716031     -1.578939     -1.186866
  C      -3.513519     -1.869307     -0.550377
  C      -7.984121     -6.913636      5.843727
  N      -7.074922     -5.787694      6.027188
  C      -6.713109     -4.936343      4.901258
  C      -7.905388     -4.713476      3.960896
  C      -9.112363     -4.016187      4.548095
  C     -10.306602     -3.997264      3.811284
  C     -11.438996     -3.333872      4.284133
  C     -11.398614     -2.670528      5.512300
  C     -10.219543     -2.684404      6.257105
  C      -9.087181     -3.351802      5.780050
  C      -3.609470     -5.975095      8.024646
  N      -3.077375     -4.634634      7.839257
  C      -2.071887     -4.480028      6.788126
  C      -0.671220     -4.855100      7.314358
  C      -0.178085     -3.863453      8.327282
  C      -0.183277     -4.141918      9.695155
  C       0.256043     -3.195099     10.618660
  C       0.705214     -1.950983     10.185606
  C       0.710728     -1.660217      8.822904
  C       0.273183     -2.609653      7.904488
  H       0.118153     -4.067100      2.104398
  H       1.043315     -3.371273      3.457749
  H       0.606950     -2.352014      2.081054
  H      -1.212160     -3.469099      4.127193
  H      -2.790706     -1.815455      3.371648
  H      -1.292358     -2.263493      0.737594
  H      -1.398302     -0.784292      1.679280
  H      -4.000104     -0.154753      2.338809
  H      -6.132630      0.369756      1.214482
  H      -6.604820     -0.545558     -1.047709
  H      -4.912196     -1.983026     -2.178745
  H      -2.773380     -2.500083     -1.047630
  H      -8.066342     -7.444638      6.802686
  H      -8.991131     -6.552164      5.588354
  H      -7.684376     -7.655573      5.077438
  H      -6.259424     -6.062735      6.570627
  H      -6.442178     -3.951897      5.310529
  H      -7.520220     -4.109032      3.123280
  H      -8.229284     -5.667204      3.516660
  H     -10.343943     -4.514757      2.849661
  H     -12.356195     -3.336324      3.692833
  H     -12.281666     -2.149889      5.887760
  H     -10.177386     -2.174422      7.220157
  H      -8.183192     -3.376279      6.385859
  H      -2.827007     -6.659575      8.382520
  H      -4.036275     -6.413534      7.098762
  H      -4.396898     -5.944268      8.790966
  H      -3.832275     -3.981122      7.635069
  H      -2.044995     -3.403686      6.572742
  H       0.021582     -4.873668      6.458072
  H      -0.680540     -5.863428      7.750222
  H      -0.544695     -5.110386     10.036062
  H       0.244240     -3.428201     11.681980
  H       1.048472     -1.209651     10.905450
  H       1.057474     -0.690902      8.469895
  H       0.271582     -2.374088      6.840128
  N      -4.185427     -2.981643      5.151726
  N      -4.356271     -1.906865      5.768696
  H      -5.268415     -1.901244      6.266155
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344977269551
  N      -2.995047     -3.686297      2.590898
  C      -2.638589     -4.641356      1.542932
  C      -2.197664     -5.959148      2.163380
  N      -3.179918     -6.350439      3.194287
  C      -4.432163     -6.879996      2.618800
  C      -5.571507     -6.692021      3.601650
  N      -5.520748     -5.344134      4.155686
  Mo     -3.745396     -4.472009      4.254324
  N      -2.408704     -5.157765      5.520564
  C      -1.743019     -6.414799      5.191624
  C      -2.616837     -7.221902      4.244687
  H      -1.569093     -7.031525      6.089834
  H      -0.746140     -6.238332      4.742025
  H      -3.463239     -7.636854      4.810600
  H      -2.052952     -8.063875      3.800644
  H      -6.517405     -6.875945      3.059810
  H      -5.523961     -7.459752      4.399701
  H      -4.644485     -6.306811      1.705722
  H      -4.318325     -7.943540      2.334476
  H      -1.829902     -4.274524      0.894137
  H      -3.501277     -4.804804      0.871319
  H      -1.233663     -5.807271      2.668672
  H      -2.069606     -6.763684      1.413535
  C       0.236859     -3.185231      2.734101
  N      -0.934644     -2.722961      3.480647
  C      -2.184423     -2.472541      2.734506
  C      -1.945265     -1.705859      1.424927
  C      -3.234849     -1.364200      0.731272
  C      -4.189271     -0.546928      1.352846
  C      -5.392497     -0.251462      0.725653
  C      -5.666658     -0.770292     -0.538988
  C      -4.724721     -1.581769     -1.170497
  C      -3.520857     -1.874246     -0.537879
  C      -8.010824     -6.890865      5.837503
  N      -7.093343     -5.772769      6.028947
  C      -6.715533     -4.924396      4.906317
  C      -7.897224     -4.694252      3.953672
  C      -9.115543     -4.008203      4.528903
  C     -10.306321     -4.011475      3.786308
  C     -11.450476     -3.361303      4.248768
  C     -11.425539     -2.689307      5.472233
  C     -10.249700     -2.680294      6.222279
  C      -9.105370     -3.334162      5.755508
  C      -3.577023     -6.002046      8.030404
  N      -3.056285     -4.655815      7.850597
  C      -2.062145     -4.483026      6.791729
  C      -0.652819     -4.844245      7.303065
  C      -0.162906     -3.854810      8.319423
  C      -0.134731     -4.151222      9.683137
  C       0.302016     -3.207761     10.610973
  C       0.715746     -1.948650     10.186568
  C       0.688276     -1.640147      8.828019
  C       0.253186     -2.586111      7.905207
  H       0.092903     -4.101068      2.124226
  H       1.040978     -3.393720      3.454591
  H       0.602045     -2.391650      2.066338
  H      -1.208766     -3.456839      4.145798
  H      -2.785232     -1.811234      3.377243
  H      -1.293388     -2.268393      0.742191
  H      -1.393196     -0.788961      1.682802
  H      -3.986503     -0.142589      2.344407
  H      -6.121704      0.386218      1.226333
  H      -6.608211     -0.539325     -1.027922
  H      -4.927030     -1.989928     -2.159462
  H      -2.785542     -2.510774     -1.034981
  H      -8.117431     -7.411893      6.799325
  H      -9.008386     -6.521089      5.559451
  H      -7.704414     -7.642872      5.083721
  H      -6.287132     -6.055784      6.581833
  H      -6.440652     -3.941845      5.317461
  H      -7.500996     -4.081910      3.127033
  H      -8.211472     -5.645194      3.496611
  H     -10.331437     -4.536752      2.828666
  H     -12.364861     -3.381259      3.653499
  H     -12.318206     -2.179768      5.839917
  H     -10.219292     -2.163026      7.181590
  H      -8.203142     -3.340473      6.364451
  H      -2.777508     -6.686723      8.347404
  H      -4.035668     -6.427626      7.113787
  H      -4.334941     -5.990894      8.825616
  H      -3.818238     -4.005278      7.662962
  H      -2.052432     -3.405215      6.579787
  H       0.033624     -4.849114      6.441358
  H      -0.646445     -5.855790      7.731745
  H      -0.467196     -5.131848     10.018948
  H       0.316472     -3.455394     11.670994
  H       1.056941     -1.210088     10.909949
  H       1.007545     -0.659286      8.481221
  H       0.226707     -2.335789      6.844661
  N      -4.177865     -2.979558      5.158950
  N      -4.344524     -1.900991      5.769869
  H      -5.244493     -1.897182      6.288857
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345338275923
  N      -2.988598     -3.689822      2.600610
  C      -2.647065     -4.643398      1.547036
  C      -2.209343     -5.965293      2.161792
  N      -3.185245     -6.354405      3.199097
  C      -4.441050     -6.883930      2.631621
  C      -5.575564     -6.692659      3.619599
  N      -5.521545     -5.341958      4.165954
  Mo     -3.743779     -4.473783      4.259828
  N      -2.398819     -5.156961      5.520133
  C      -1.733980     -6.412916      5.186878
  C      -2.615011     -7.222351      4.248192
  H      -1.553011     -7.030374      6.083253
  H      -0.740457     -6.235653      4.730112
  H      -3.457339     -7.633828      4.822761
  H      -2.055255     -8.066750      3.803452
  H      -6.523920     -6.880657      3.083694
  H      -5.523872     -7.456252      4.421471
  H      -4.658023     -6.310007      1.719920
  H      -4.330015     -7.947669      2.346786
  H      -1.840946     -4.280947      0.892391
  H      -3.516675     -4.799151      0.882488
  H      -1.241408     -5.818274      2.660428
  H      -2.088990     -6.768518      1.409386
  C       0.232606     -3.197390      2.739850
  N      -0.930890     -2.715484      3.488873
  C      -2.182019     -2.473772      2.741630
  C      -1.946415     -1.709246      1.429585
  C      -3.238836     -1.369020      0.740698
  C      -4.189297     -0.548020      1.363583
  C      -5.395550     -0.254482      0.741728
  C      -5.676811     -0.778697     -0.518987
  C      -4.738778     -1.593390     -1.152259
  C      -3.531932     -1.883883     -0.524921
  C      -8.038711     -6.865406      5.828682
  N      -7.112056     -5.756357      6.027982
  C      -6.717231     -4.910981      4.909390
  C      -7.887403     -4.670446      3.944321
  C      -9.116453     -3.995544      4.508163
  C     -10.303863     -4.020216      3.760791
  C     -11.458937     -3.383227      4.214051
  C     -11.448591     -2.703462      5.433103
  C     -10.275925     -2.672328      6.187423
  C      -9.120482     -3.312527      5.729699
  C      -3.545818     -6.021755      8.036236
  N      -3.033763     -4.671129      7.857625
  C      -2.049496     -4.485177      6.792525
  C      -0.633098     -4.834222      7.291159
  C      -0.147671     -3.849020      8.313486
  C      -0.079242     -4.168375      9.670325
  C       0.353295     -3.230453     10.605231
  C       0.722801     -1.953379     10.194881
  C       0.655558     -1.622144      8.843212
  C       0.224760     -2.562550      7.913222
  H       0.077686     -4.121802      2.145874
  H       1.041992     -3.400551      3.455948
  H       0.597044     -2.415947      2.057634
  H      -1.202883     -3.440003      4.165510
  H      -2.782450     -1.808840      3.380859
  H      -1.296114     -2.271413      0.745111
  H      -1.394087     -0.791946      1.685341
  H      -3.980982     -0.139302      2.352104
  H      -6.121707      0.386132      1.243124
  H      -6.620896     -0.549474     -1.003494
  H      -4.946358     -2.005443     -2.138436
  H      -2.799478     -2.522929     -1.023071
  H      -8.172219     -7.374269      6.793381
  H      -9.025047     -6.486546      5.525692
  H      -7.726095     -7.629184      5.089346
  H      -6.315118     -6.047082      6.589989
  H      -6.436617     -3.931444      5.323735
  H      -7.478752     -4.049124      3.130582
  H      -8.192330     -5.617292      3.472450
  H     -10.317554     -4.552613      2.806952
  H     -12.370592     -3.419987      3.615561
  H     -12.350303     -2.205222      5.793935
  H     -10.256536     -2.148459      7.143231
  H      -8.219952     -3.300809      6.341082
  H      -2.733125     -6.705783      8.318602
  H      -4.034252     -6.438787      7.131051
  H      -4.275782     -6.025986      8.856245
  H      -3.801058     -4.022879      7.684217
  H      -2.054494     -3.406442      6.582122
  H       0.048129     -4.824358      6.425188
  H      -0.612505     -5.849278      7.711192
  H      -0.375621     -5.163566      9.997011
  H       0.399326     -3.496666     11.659726
  H       1.060374     -1.219195     10.923973
  H       0.940486     -0.627272      8.507122
  H       0.167970     -2.293591      6.858639
  N      -4.168197     -2.976588      5.160574
  N      -4.329162     -1.890188      5.758345
  H      -5.214196     -1.882268      6.302064
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345682397047
  N      -2.979941     -3.696869      2.608926
  C      -2.652334     -4.648471      1.549789
  C      -2.219589     -5.975197      2.158652
  N      -3.189099     -6.360884      3.203298
  C      -4.448423     -6.891602      2.644694
  C      -5.577740     -6.696814      3.638444
  N      -5.521228     -5.342940      4.175852
  Mo     -3.741301     -4.478312      4.263461
  N      -2.386783     -5.156682      5.517922
  C      -1.722199     -6.411234      5.180200
  C      -2.610768     -7.224400      4.251517
  H      -1.532023     -7.028780      6.074708
  H      -0.732972     -6.232750      4.714498
  H      -3.448469     -7.631855      4.835742
  H      -2.055365     -8.071530      3.806477
  H      -6.528893     -6.890221      3.109712
  H      -5.520520     -7.455575      4.444581
  H      -4.670654     -6.317657      1.734079
  H      -4.339427     -7.955633      2.360269
  H      -1.847361     -4.289938      0.891323
  H      -3.527802     -4.795835      0.890737
  H      -1.246850     -5.835375      2.649613
  H      -2.109836     -6.777119      1.403383
  C       0.229444     -3.203029      2.748627
  N      -0.928627     -2.704716      3.496599
  C      -2.181023     -2.476072      2.747239
  C      -1.951308     -1.712483      1.433105
  C      -3.248099     -1.376534      0.750214
  C      -4.195715     -0.553944      1.375577
  C      -5.406010     -0.264410      0.760218
  C      -5.694239     -0.794022     -0.496530
  C      -4.759092     -1.610018     -1.132591
  C      -3.548228     -1.896535     -0.511619
  C      -8.065869     -6.843886      5.814375
  N      -7.131518     -5.743606      6.024114
  C      -6.717905     -4.900008      4.911593
  C      -7.875218     -4.644396      3.934230
  C      -9.112694     -3.978096      4.488386
  C     -10.297843     -4.020690      3.738387
  C     -11.460818     -3.392785      4.183948
  C     -11.460945     -2.704787      5.398073
  C     -10.290430     -2.655459      6.154840
  C      -9.126992     -3.285956      5.704590
  C      -3.513707     -6.042690      8.038145
  N      -3.011240     -4.687589      7.861918
  C      -2.036328     -4.487722      6.791339
  C      -0.613043     -4.823056      7.278478
  C      -0.135064     -3.842559      8.308648
  C      -0.027451     -4.185023      9.657059
  C       0.397323     -3.252886     10.600822
  C       0.719708     -1.957952     10.207808
  C       0.613807     -1.603828      8.864544
  C       0.191002     -2.538498      7.925613
  H       0.067762     -4.136676      2.170929
  H       1.043536     -3.397576      3.462030
  H       0.591528     -2.433273      2.051897
  H      -1.197775     -3.418487      4.185987
  H      -2.783866     -1.810135      3.383048
  H      -1.302254     -2.272886      0.745956
  H      -1.400972     -0.793597      1.687365
  H      -3.981988     -0.140743      2.361027
  H      -6.129821      0.377565      1.263326
  H      -6.641447     -0.567903     -0.975872
  H      -4.971783     -2.025926     -2.115963
  H      -2.817821     -2.536461     -1.011754
  H      -8.227211     -7.341519      6.780425
  H      -9.040140     -6.456434      5.485738
  H      -7.746255     -7.618209      5.089091
  H      -6.343745     -6.040480      6.595532
  H      -6.429888     -3.925261      5.331940
  H      -7.452718     -4.013120      3.135410
  H      -8.172863     -5.585014      3.445380
  H     -10.303455     -4.560288      2.788646
  H     -12.370611     -3.443386      3.583646
  H     -12.369254     -2.214572      5.753109
  H     -10.278894     -2.124837      7.106798
  H      -8.227503     -3.258849      6.317273
  H      -2.689646     -6.725616      8.287841
  H      -4.028825     -6.451460      7.144029
  H      -4.217352     -6.062586      8.880154
  H      -3.783850     -4.042428      7.702632
  H      -2.056387     -3.408149      6.583726
  H       0.063091     -4.795693      6.408722
  H      -0.576968     -5.841793      7.688616
  H      -0.285817     -5.194629      9.971772
  H       0.473982     -3.537781     11.648543
  H       1.050708     -1.228265     10.943985
  H       0.862282     -0.594963      8.542115
  H       0.104711     -2.251190      6.878016
  N      -4.157814     -2.975790      5.159021
  N      -4.312940     -1.880828      5.741090
  H      -5.181658     -1.865891      6.309826
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.346001958357
  N      -2.970690     -3.705440      2.615617
  C      -2.655192     -4.654991      1.551397
  C      -2.228941     -5.986909      2.154376
  N      -3.192198     -6.368082      3.206932
  C      -4.454854     -6.900738      2.657540
  C      -5.578725     -6.702245      3.657324
  N      -5.520322     -5.345394      4.186064
  Mo     -3.738630     -4.483740      4.265961
  N      -2.374644     -5.156558      5.514874
  C      -1.709709     -6.409397      5.172514
  C      -2.605419     -7.227056      4.254356
  H      -1.508882     -7.026465      6.065087
  H      -0.725399     -6.228912      4.697030
  H      -3.438285     -7.630852      4.848047
  H      -2.053988     -8.076613      3.809019
  H      -6.532751     -6.901284      3.136275
  H      -5.515352     -7.456245      4.467445
  H      -4.682454     -6.327702      1.747540
  H      -4.347356     -7.965212      2.374542
  H      -1.850227     -4.300003      0.890806
  H      -3.535206     -4.793926      0.896293
  H      -1.250837     -5.856667      2.636811
  H      -2.132353     -6.787531      1.396136
  C       0.225738     -3.208461      2.761877
  N      -0.928073     -2.692727      3.504722
  C      -2.180745     -2.478969      2.751875
  C      -1.956836     -1.715641      1.436263
  C      -3.258015     -1.384252      0.759274
  C      -4.203112     -0.560670      1.387443
  C      -5.417590     -0.275297      0.778693
  C      -5.712470     -0.809868     -0.474292
  C      -4.779868     -1.626693     -1.113327
  C      -3.564862     -1.909180     -0.498789
  C      -8.091397     -6.827039      5.795672
  N      -7.151779     -5.734356      6.018457
  C      -6.718340     -4.891231      4.913849
  C      -7.862025     -4.617463      3.924745
  C      -9.106349     -3.958341      4.471191
  C     -10.290639     -4.017737      3.721264
  C     -11.459528     -3.396800      4.161209
  C     -11.466708     -2.699680      5.369896
  C     -10.297002     -2.633640      6.126684
  C      -9.127687     -3.256564      5.681807
  C      -3.480965     -6.069283      8.035011
  N      -2.990389     -4.708560      7.865451
  C      -2.025099     -4.491260      6.789653
  C      -0.594551     -4.810627      7.265767
  C      -0.125646     -3.833921      8.303542
  C       0.015551     -4.195622      9.643648
  C       0.430925     -3.268293     10.595816
  C       0.709951     -1.958508     10.219525
  C       0.571119     -1.585333      8.884513
  C       0.157986     -2.515261      7.937120
  H       0.058403     -4.152099      2.202113
  H       1.042911     -3.392761      3.474569
  H       0.586547     -2.452303      2.049712
  H      -1.195674     -3.393214      4.208373
  H      -2.787963     -1.814045      3.384471
  H      -1.309066     -2.274193      0.746276
  H      -1.409135     -0.795117      1.689883
  H      -3.984301     -0.143452      2.370027
  H      -6.139291      0.367505      1.283911
  H      -6.662865     -0.586871     -0.948501
  H      -4.997508     -2.046232     -2.093974
  H      -2.836362     -2.549619     -1.001174
  H      -8.280014     -7.315547      6.761251
  H      -9.053513     -6.432133      5.442066
  H      -7.763757     -7.609735      5.083085
  H      -6.372914     -6.035697      6.599473
  H      -6.422372     -3.922641      5.342632
  H      -7.425606     -3.975144      3.142407
  H      -8.153600     -5.550108      3.417216
  H     -10.290987     -4.565180      2.776067
  H     -12.368572     -3.460346      3.561085
  H     -12.379946     -2.215719      5.720705
  H     -10.290768     -2.095801      7.074554
  H      -8.228513     -3.215110      6.294238
  H      -2.646225     -6.750087      8.251494
  H      -4.019324     -6.468340      7.150495
  H      -4.159415     -6.108091      8.896580
  H      -3.769011     -4.067392      7.721254
  H      -2.061528     -3.410861      6.587357
  H       0.075962     -4.764516      6.392367
  H      -0.541491     -5.832488      7.665962
  H      -0.208349     -5.217123      9.946488
  H       0.533752     -3.568806     11.636854
  H       1.033088     -1.232562     10.962395
  H       0.786277     -0.564842      8.575536
  H       0.047033     -2.213101      6.896130
  N      -4.148186     -2.975798      5.156317
  N      -4.297902     -1.872358      5.722419
  H      -5.150612     -1.848868      6.314020
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.346300089309
  N      -2.962543     -3.713696      2.620714
  C      -2.657193     -4.660903      1.551825
  C      -2.237684     -5.997949      2.148984
  N      -3.194694     -6.374618      3.209588
  C      -4.460377     -6.910135      2.669602
  C      -5.578694     -6.708640      3.675703
  N      -5.519345     -5.349246      4.196834
  Mo     -3.736708     -4.488934      4.267444
  N      -2.363685     -5.155991      5.511243
  C      -1.697033     -6.406244      5.163551
  C      -2.598823     -7.229100      4.255879
  H      -1.483915     -7.022528      6.053796
  H      -0.718359     -6.221940      4.677758
  H      -3.426516     -7.630613      4.858371
  H      -2.050297     -8.080125      3.809832
  H      -6.535578     -6.913344      3.162514
  H      -5.508498     -7.458408      4.489136
  H      -4.693651     -6.338778      1.759885
  H      -4.353552     -7.975117      2.388666
  H      -1.851599     -4.308691      0.890284
  H      -3.540694     -4.791982      0.899454
  H      -1.253948     -5.878569      2.622485
  H      -2.155628     -6.797164      1.387744
  C       0.220198     -3.214751      2.780201
  N      -0.930232     -2.679363      3.513906
  C      -2.182012     -2.481161      2.755756
  C      -1.962411     -1.718028      1.439125
  C      -3.267162     -1.390906      0.766446
  C      -4.210148     -0.566001      1.396370
  C      -5.427940     -0.284074      0.792726
  C      -5.728173     -0.823344     -0.456920
  C      -4.797777     -1.641564     -1.097712
  C      -3.579465     -1.920737     -0.488121
  C      -8.114020     -6.816015      5.775234
  N      -7.172018     -5.729022      6.012579
  C      -6.719010     -4.885384      4.916952
  C      -7.849070     -4.592174      3.917247
  C      -9.098689     -3.938854      4.457956
  C     -10.283812     -4.014863      3.711150
  C     -11.456743     -3.398505      4.147111
  C     -11.467317     -2.690040      5.348948
  C     -10.296753     -2.607801      6.102963
  C      -9.123572     -3.225655      5.661869
  C      -3.448941     -6.100717      8.028294
  N      -2.972479     -4.733750      7.868875
  C      -2.016931     -4.495868      6.788372
  C      -0.579124     -4.798335      7.254367
  C      -0.119456     -3.824284      8.298636
  C       0.046905     -4.200184      9.631934
  C       0.452886     -3.276468     10.591182
  C       0.697095     -1.955838     10.228720
  C       0.533799     -1.568571      8.900477
  C       0.130209     -2.494929      7.945979
  H       0.047314     -4.169330      2.240856
  H       1.039035     -3.387430      3.494068
  H       0.581387     -2.474793      2.051159
  H      -1.198126     -3.364291      4.233049
  H      -2.795194     -1.818635      3.384984
  H      -1.315513     -2.275212      0.747036
  H      -1.417470     -0.795973      1.692822
  H      -3.987237     -0.144944      2.376393
  H      -6.147752      0.359921      1.299281
  H      -6.680968     -0.602749     -0.927283
  H      -5.019438     -2.064645     -2.075879
  H      -2.852645     -2.562057     -0.991960
  H      -8.328459     -7.297249      6.738952
  H      -9.064438     -6.415469      5.397777
  H      -7.777133     -7.605147      5.074201
  H      -6.401384     -6.032986      6.602991
  H      -6.415343     -3.923702      5.355597
  H      -7.399572     -3.938602      3.151814
  H      -8.135647     -5.515809      3.390743
  H     -10.281798     -4.571668      2.771503
  H     -12.366375     -3.474781      3.549375
  H     -12.383855     -2.210175      5.696676
  H     -10.293052     -2.061108      7.045665
  H      -8.223549     -3.170054      6.272012
  H      -2.603222     -6.777936      8.209658
  H      -4.008842     -6.489062      7.152738
  H      -4.102103     -6.161141      8.908041
  H      -3.757964     -4.098334      7.740219
  H      -2.070213     -3.414547      6.593969
  H       0.085631     -4.734038      6.377715
  H      -0.509086     -5.822674      7.645348
  H      -0.149657     -5.230323      9.924823
  H       0.575288     -3.588651     11.626695
  H       1.012524     -1.232732     10.977226
  H       0.722362     -0.539577      8.602903
  H       0.001585     -2.182135      6.910223
  N      -4.140555     -2.976362      5.152906
  N      -4.285763     -1.865581      5.704207
  H      -5.123213     -1.834157      6.316261
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.346600315555
  N      -2.954791     -3.720354      2.622960
  C      -2.658044     -4.664900      1.549680
  C      -2.246629     -6.007207      2.141444
  N      -3.198066     -6.379077      3.209806
  C      -4.466689     -6.917471      2.679091
  C      -5.579393     -6.713131      3.691734
  N      -5.519226     -5.352025      4.207162
  Mo     -3.736121     -4.491969      4.266384
  N      -2.355584     -5.154290      5.506255
  C      -1.685853     -6.400998      5.151910
  C      -2.592945     -7.229480      4.254639
  H      -1.458354     -7.016532      6.039021
  H      -0.713812     -6.210823      4.654893
  H      -3.415267     -7.629836      4.865234
  H      -2.046538     -8.081187      3.807389
  H      -6.539133     -6.922376      3.186322
  H      -5.502453     -7.459624      4.507372
  H      -4.705301     -6.348168      1.769481
  H      -4.360445     -7.982952      2.400513
  H      -1.850546     -4.315312      0.888852
  H      -3.543692     -4.787957      0.898311
  H      -1.257320     -5.900015      2.606392
  H      -2.180221     -6.804967      1.377272
  C       0.213128     -3.221879      2.805663
  N      -0.935139     -2.664307      3.524836
  C      -2.183811     -2.481635      2.757853
  C      -1.964521     -1.719339      1.440647
  C      -3.270706     -1.395839      0.768266
  C      -4.213584     -0.570079      1.397626
  C      -5.432848     -0.290903      0.795287
  C      -5.734435     -0.833666     -0.452572
  C      -4.804156     -1.652850     -1.092724
  C      -3.584437     -1.929494     -0.484257
  C      -8.130618     -6.808774      5.759860
  N      -7.189221     -5.724575      6.009361
  C      -6.720062     -4.880399      4.921499
  C      -7.838635     -4.569179      3.913823
  C      -9.092542     -3.922224      4.452134
  C     -10.281025     -4.017891      3.713442
  C     -11.456905     -3.406194      4.148589
  C     -11.467163     -2.683438      5.341808
  C     -10.293221     -2.582164      6.088280
  C      -9.117395     -3.194951      5.647833
  C      -3.420596     -6.134707      8.017751
  N      -2.959907     -4.760771      7.870672
  C      -2.013134     -4.500842      6.786807
  C      -0.568826     -4.787465      7.244582
  C      -0.117560     -3.815449      8.294507
  C       0.066736     -4.202222      9.622480
  C       0.464337     -3.281687     10.587963
  C       0.681957     -1.953176     10.236973
  C       0.501281     -1.554999      8.914127
  C       0.106247     -2.478254      7.953319
  H       0.034577     -4.188156      2.289562
  H       1.031223     -3.381711      3.523405
  H       0.577434     -2.501436      2.058702
  H      -1.205983     -3.331711      4.259617
  H      -2.804721     -1.822230      3.382470
  H      -1.317091     -2.276050      0.748458
  H      -1.422560     -0.795983      1.695678
  H      -3.989773     -0.146212      2.376287
  H      -6.152406      0.353831      1.301528
  H      -6.688188     -0.614884     -0.922147
  H      -5.026787     -2.078645     -2.069501
  H      -2.857801     -2.571423     -0.987776
  H      -8.367404     -7.282926      6.721806
  H      -9.070835     -6.405563      5.360659
  H      -7.784024     -7.603690      5.070206
  H      -6.424155     -6.028655      6.606936
  H      -6.409312     -3.925421      5.369602
  H      -7.379123     -3.904092      3.164444
  H      -8.120399     -5.483770      3.369218
  H     -10.279601     -4.586245      2.780713
  H     -12.369109     -3.497573      3.557017
  H     -12.385996     -2.207494      5.688852
  H     -10.289241     -2.024327      7.024475
  H      -8.214673     -3.122716      6.252090
  H      -2.564088     -6.805727      8.165839
  H      -3.998128     -6.513443      7.150033
  H      -4.050433     -6.218286      8.912497
  H      -3.752991     -4.132271      7.756218
  H      -2.082177     -3.418541      6.602356
  H       0.090735     -4.706795      6.365414
  H      -0.483413     -5.813761      7.627185
  H      -0.109235     -5.238609      9.906963
  H       0.600777     -3.602994     11.619003
  H       0.990546     -1.232557     10.990436
  H       0.669523     -0.519723      8.626384
  H      -0.034466     -2.157460      6.921588
  N      -4.134579     -2.974210      5.146317
  N      -4.275649     -1.856160      5.682812
  H      -5.098907     -1.816410      6.312782
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.346934684898
  N      -2.947458     -3.723819      2.622809
  C      -2.657344     -4.664790      1.545107
  C      -2.256238     -6.012782      2.131577
  N      -3.203493     -6.379792      3.206613
  C      -4.474726     -6.920499      2.684073
  C      -5.582010     -6.714616      3.703235
  N      -5.521031     -5.353254      4.216260
  Mo     -3.738280     -4.491364      4.262354
  N      -2.352491     -5.150843      5.499966
  C      -1.678724     -6.393180      5.137436
  C      -2.590048     -7.227106      4.249752
  H      -1.435041     -7.008305      6.020348
  H      -0.714251     -6.195316      4.628523
  H      -3.407344     -7.627308      4.867126
  H      -2.045056     -8.078788      3.800845
  H      -6.544526     -6.926498      3.204820
  H      -5.498742     -7.459753      4.519213
  H      -4.717949     -6.352764      1.774786
  H      -4.368955     -7.986249      2.407206
  H      -1.845801     -4.317694      0.887673
  H      -3.543187     -4.778854      0.892037
  H      -1.261856     -5.919253      2.589081
  H      -2.206133     -6.808751      1.364384
  C       0.204850     -3.227643      2.840477
  N      -0.943417     -2.646714      3.539088
  C      -2.186209     -2.478917      2.758693
  C      -1.961488     -1.718633      1.441391
  C      -3.265976     -1.398512      0.762852
  C      -4.212329     -0.572838      1.387648
  C      -5.429874     -0.295578      0.780115
  C      -5.725991     -0.840143     -0.468498
  C      -4.792269     -1.659535     -1.103897
  C      -3.574328     -1.934486     -0.490078
  C      -8.138938     -6.807141      5.753348
  N      -7.201788     -5.721623      6.010569
  C      -6.722298     -4.876769      4.927968
  C      -7.833368     -4.551014      3.916107
  C      -9.090481     -3.911592      4.456255
  C     -10.285267     -4.031203      3.731929
  C     -11.462998     -3.424449      4.169764
  C     -11.468790     -2.683314      5.351612
  C     -10.288518     -2.558897      6.084530
  C      -9.111275     -3.166450      5.641288
  C      -3.398756     -6.165179      8.007005
  N      -2.954261     -4.784947      7.870646
  C      -2.014583     -4.505351      6.784654
  C      -0.565113     -4.780163      7.236293
  C      -0.119513     -3.810063      8.290682
  C       0.075763     -4.205072      9.614975
  C       0.467619     -3.287605     10.585657
  C       0.668186     -1.953817     10.243390
  C       0.476907     -1.547314      8.924359
  C       0.087787     -2.467602      7.958284
  H       0.021273     -4.206364      2.350300
  H       1.019629     -3.372825      3.565278
  H       0.575020     -2.529631      2.075077
  H      -1.220089     -3.295645      4.288723
  H      -2.816902     -1.822898      3.376606
  H      -1.310879     -2.275943      0.752365
  H      -1.423219     -0.793930      1.699361
  H      -3.992985     -0.147427      2.366837
  H      -6.151971      0.349210      1.283057
  H      -6.678163     -0.622430     -0.942448
  H      -5.010596     -2.086821     -2.081137
  H      -2.845134     -2.576397     -0.990205
  H      -8.393199     -7.273855      6.714564
  H      -9.071512     -6.405549      5.334980
  H      -7.781919     -7.607504      5.075345
  H      -6.438194     -6.022590      6.611788
  H      -6.405576     -3.927604      5.384082
  H      -7.368390     -3.874527      3.180476
  H      -8.110557     -5.457451      3.355716
  H     -10.287685     -4.614027      2.808142
  H     -12.380066     -3.534226      3.589035
  H     -12.388869     -2.211153      5.700575
  H     -10.281076     -1.986642      7.012020
  H      -8.203564     -3.073920      6.235010
  H      -2.532133     -6.828106      8.127912
  H      -3.989253     -6.537759      7.145916
  H      -4.009500     -6.269223      8.912885
  H      -3.755213     -4.164912      7.766730
  H      -2.095748     -3.422014      6.611047
  H       0.090325     -4.686892      6.355355
  H      -0.468155     -5.808052      7.611837
  H      -0.087350     -5.245628      9.892838
  H       0.612721     -3.615982     11.613459
  H       0.972064     -1.235538     11.000965
  H       0.632120     -0.507744      8.644473
  H      -0.060001     -2.140863      6.929287
  N      -4.131412     -2.968230      5.135859
  N      -4.268608     -1.843466      5.657754
  H      -5.079450     -1.795336      6.302481
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.338994407170
  N      -2.920507     -3.751587      2.642080
  C      -2.643201     -4.692452      1.557732
  C      -2.260190     -6.043753      2.148668
  N      -3.214926     -6.399970      3.221827
  C      -4.488775     -6.934123      2.696084
  C      -5.595059     -6.724498      3.714328
  N      -5.522631     -5.362964      4.227205
  Mo     -3.736377     -4.501675      4.270123
  N      -2.338948     -5.158241      5.508709
  C      -1.681603     -6.412343      5.151747
  C      -2.608564     -7.245755      4.272292
  H      -1.439765     -7.024508      6.037314
  H      -0.716210     -6.230248      4.633798
  H      -3.429395     -7.630292      4.899284
  H      -2.075340     -8.109103      3.828073
  H      -6.559788     -6.931893      3.214637
  H      -5.515467     -7.469746      4.531642
  H      -4.729029     -6.361071      1.788175
  H      -4.389134     -8.000273      2.415359
  H      -1.820975     -4.356898      0.908589
  H      -3.525926     -4.792903      0.899161
  H      -1.269536     -5.951325      2.610429
  H      -2.209444     -6.842289      1.385923
  C       0.235043     -3.231865      2.827583
  N      -0.909556     -2.670709      3.537359
  C      -2.168906     -2.502962      2.770836
  C      -1.955752     -1.724213      1.437751
  C      -3.281161     -1.380830      0.770388
  C      -4.230603     -0.556572      1.440613
  C      -5.465173     -0.247145      0.846444
  C      -5.775411     -0.755497     -0.436371
  C      -4.839018     -1.571959     -1.119033
  C      -3.604800     -1.881667     -0.517125
  C      -8.177713     -6.844335      5.799354
  N      -7.217995     -5.748494      6.047713
  C      -6.728518     -4.878731      4.934822
  C      -7.862526     -4.565104      3.894411
  C      -9.134007     -3.916152      4.402908
  C     -10.335612     -4.075932      3.666171
  C     -11.530766     -3.467636      4.075287
  C     -11.547566     -2.681336      5.237022
  C     -10.360010     -2.512347      5.978080
  C      -9.165405     -3.123715      5.565315
  C      -3.356821     -6.157966      8.045811
  N      -2.919209     -4.776855      7.893607
  C      -1.989054     -4.506109      6.789992
  C      -0.521846     -4.779588      7.221563
  C      -0.070549     -3.806303      8.276394
  C       0.141223     -4.217044      9.619072
  C       0.536464     -3.301379     10.605869
  C       0.722352     -1.952169     10.263905
  C       0.514978     -1.528478      8.927645
  C       0.126041     -2.448229      7.941540
  H       0.044734     -4.205921      2.339504
  H       1.067112     -3.373022      3.547543
  H       0.590368     -2.531877      2.057749
  H      -1.173909     -3.323711      4.298984
  H      -2.800012     -1.850441      3.398754
  H      -1.296551     -2.266812      0.724002
  H      -1.417904     -0.806463      1.705539
  H      -3.998518     -0.156841      2.446084
  H      -6.189099      0.395959      1.386083
  H      -6.739278     -0.510215     -0.899404
  H      -5.066499     -1.967398     -2.123281
  H      -2.871519     -2.517359     -1.053810
  H      -8.430910     -7.314711      6.779820
  H      -9.118695     -6.439020      5.376854
  H      -7.830237     -7.653124      5.117659
  H      -6.423644     -6.034302      6.670685
  H      -6.394689     -3.911130      5.383126
  H      -7.390185     -3.899296      3.130837
  H      -8.150475     -5.492702      3.358840
  H     -10.328449     -4.694218      2.758335
  H     -12.452507     -3.611628      3.488137
  H     -12.480782     -2.206897      5.563294
  H     -10.360399     -1.902008      6.887108
  H      -8.253486     -2.995359      6.161055
  H      -2.479056     -6.808957      8.168623
  H      -3.945996     -6.543738      7.185135
  H      -3.965231     -6.265114      8.966962
  H      -3.719780     -4.140488      7.786528
  H      -2.078527     -3.419335      6.601991
  H       0.131860     -4.685439      6.328253
  H      -0.412544     -5.816500      7.597468
  H      -0.009649     -5.270183      9.900867
  H       0.696830     -3.644122     11.646396
  H       1.027273     -1.235186     11.035682
  H       0.657755     -0.474828      8.650627
  H      -0.033742     -2.107351      6.898647
  N      -4.103483     -2.964337      5.135904
  N      -4.216518     -1.823243      5.651281
  H      -4.992609     -1.737486      6.310715
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344726485644
  N      -2.931903     -3.753152      2.601909
  C      -2.653387     -4.694348      1.519142
  C      -2.269940     -6.048044      2.109891
  N      -3.220458     -6.403957      3.189854
  C      -4.496185     -6.946302      2.672351
  C      -5.597472     -6.740308      3.700533
  N      -5.529307     -5.376656      4.211433
  Mo     -3.745678     -4.505778      4.233726
  N      -2.351784     -5.161057      5.476147
  C      -1.685148     -6.411117      5.116095
  C      -2.605823     -7.248922      4.238130
  H      -1.436761     -7.023753      5.999028
  H      -0.722186     -6.221379      4.597027
  H      -3.423309     -7.639515      4.863385
  H      -2.068164     -8.108235      3.791498
  H      -6.566045     -6.952889      3.209182
  H      -5.506546     -7.485296      4.518008
  H      -4.744278     -6.376731      1.763447
  H      -4.391555     -8.012873      2.395205
  H      -1.830654     -4.354750      0.870834
  H      -3.536529     -4.795987      0.860157
  H      -1.275286     -5.962256      2.566983
  H      -2.229326     -6.846430      1.346050
  C       0.209322     -3.240302      2.841713
  N      -0.940723     -2.660941      3.521533
  C      -2.184300     -2.502311      2.737102
  C      -1.951503     -1.726293      1.425115
  C      -3.250776     -1.386331      0.742592
  C      -4.218456     -0.601583      1.395854
  C      -5.443519     -0.308053      0.784949
  C      -5.720286     -0.784595     -0.500286
  C      -4.758420     -1.552569     -1.163380
  C      -3.535490     -1.852173     -0.543125
  C      -8.095931     -6.822815      5.797855
  N      -7.184134     -5.730900      6.021436
  C      -6.724784     -4.890439      4.926843
  C      -7.844103     -4.577327      3.934997
  C      -9.079736     -3.917923      4.483250
  C     -10.281749     -4.042175      3.788780
  C     -11.433277     -3.409125      4.235703
  C     -11.405248     -2.639024      5.398629
  C     -10.217158     -2.510533      6.102132
  C      -9.066529     -3.140976      5.646889
  C      -3.379339     -6.197512      7.990419
  N      -2.952301     -4.809397      7.856024
  C      -2.017615     -4.519378      6.764166
  C      -0.562721     -4.778831      7.217801
  C      -0.148022     -3.793990      8.285991
  C       0.024641     -4.183843      9.638059
  C       0.373037     -3.249226     10.635670
  C       0.554100     -1.903695     10.292431
  C       0.386795     -1.502076      8.946313
  C       0.042424     -2.439645      7.952350
  H       0.026953     -4.220341      2.366832
  H       1.022099     -3.374626      3.570072
  H       0.576303     -2.558298      2.072841
  H      -1.216962     -3.296526      4.286239
  H      -2.822325     -1.854697      3.358560
  H      -1.287972     -2.266804      0.728022
  H      -1.426360     -0.807037      1.710898
  H      -4.016607     -0.231581      2.400144
  H      -6.185721      0.297686      1.311814
  H      -6.680576     -0.553755     -0.979931
  H      -4.959500     -1.921097     -2.169021
  H      -2.786159     -2.452690     -1.067642
  H      -8.322004     -7.269275      6.754175
  H      -9.025865     -6.431995      5.401612
  H      -7.745897     -7.635599      5.130395
  H      -6.401395     -6.006069      6.616757
  H      -6.404484     -3.936802      5.368660
  H      -7.399577     -3.926141      3.188072
  H      -8.124442     -5.487341      3.402431
  H     -10.309070     -4.646205      2.879626
  H     -12.356104     -3.520609      3.677164
  H     -12.303561     -2.147296      5.756300
  H     -10.182912     -1.916320      7.015718
  H      -8.148710     -3.044890      6.220264
  H      -2.497534     -6.850934      8.107649
  H      -3.968050     -6.579690      7.122294
  H      -3.982603     -6.311913      8.901403
  H      -3.756967     -4.191848      7.752124
  H      -2.108123     -3.436618      6.592016
  H       0.102790     -4.676183      6.340602
  H      -0.453802     -5.812202      7.589303
  H      -0.125625     -5.232996      9.920351
  H       0.501326     -3.574114     11.684299
  H       0.822366     -1.171960     11.072220
  H       0.525232     -0.451951      8.669607
  H      -0.089666     -2.116545      6.903787
  N      -4.110362     -2.969326      5.097321
  N      -4.228033     -1.833634      5.610816
  H      -4.998189     -1.782099      6.305065
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.341997004138
  N      -2.933656     -3.727765      2.630647
  C      -2.652028     -4.665938      1.548627
  C      -2.263044     -6.020706      2.132845
  N      -3.213341     -6.380394      3.209111
  C      -4.483727     -6.914948      2.683631
  C      -5.588386     -6.711726      3.705024
  N      -5.525730     -5.354036      4.231021
  Mo     -3.743693     -4.489156      4.264803
  N      -2.362150     -5.152501      5.500184
  C      -1.695101     -6.400215      5.140897
  C      -2.607166     -7.230518      4.255363
  H      -1.450748     -7.012161      6.025140
  H      -0.732522     -6.208919      4.628955
  H      -3.427857     -7.622782      4.869511
  H      -2.068102     -8.087108      3.808528
  H      -6.551189     -6.916559      3.207517
  H      -5.503769     -7.462492      4.514687
  H      -4.723254     -6.340731      1.778390
  H      -4.379878     -7.979125      2.400436
  H      -1.833885     -4.319963      0.897981
  H      -3.536359     -4.769402      0.890454
  H      -1.266484     -5.939402      2.591187
  H      -2.223386     -6.817306      1.364139
  C       0.217134     -3.220022      2.843181
  N      -0.939839     -2.630831      3.539990
  C      -2.180004     -2.475662      2.761415
  C      -1.953892     -1.725634      1.450100
  C      -3.253000     -1.401581      0.778330
  C      -4.195742     -0.592407      1.411348
  C      -5.413184     -0.306039      0.811493
  C      -5.712581     -0.824367     -0.443143
  C      -4.779171     -1.623407     -1.086057
  C      -3.560190     -1.909172     -0.477810
  C      -8.140517     -6.833092      5.737260
  N      -7.212691     -5.732961      6.012280
  C      -6.730983     -4.887809      4.939719
  C      -7.829281     -4.569479      3.925105
  C      -9.090367     -3.926291      4.462534
  C     -10.291019     -4.051237      3.734086
  C     -11.471456     -3.433046      4.162594
  C     -11.474208     -2.675009      5.338658
  C     -10.288670     -2.546049      6.077182
  C      -9.108530     -3.165120      5.643351
  C      -3.387294     -6.162976      8.010393
  N      -2.963071     -4.796404      7.873042
  C      -2.028802     -4.514318      6.785854
  C      -0.578205     -4.782655      7.240934
  C      -0.126175     -3.807997      8.289685
  C       0.061182     -4.178628      9.594368
  C       0.458708     -3.250204     10.539047
  C       0.675590     -1.930529     10.186142
  C       0.489933     -1.548872      8.888317
  C       0.094134     -2.478828      7.952089
  H       0.034479     -4.209160      2.361729
  H       1.030405     -3.354161      3.568951
  H       0.591539     -2.533157      2.061091
  H      -1.220167     -3.257558      4.304464
  H      -2.812659     -1.827162      3.379216
  H      -1.309204     -2.284969      0.770850
  H      -1.413588     -0.795042      1.707069
  H      -3.974186     -0.186116      2.394890
  H      -6.131712      0.326621      1.322137
  H      -6.668042     -0.600735     -0.913648
  H      -5.001238     -2.029075     -2.070969
  H      -2.832119     -2.534498     -0.987255
  H      -8.412000     -7.309766      6.706568
  H      -9.081229     -6.441172      5.294994
  H      -7.765325     -7.627357      5.061345
  H      -6.452377     -6.014836      6.620251
  H      -6.426072     -3.947530      5.400431
  H      -7.355128     -3.894688      3.189149
  H      -8.106724     -5.471998      3.359745
  H     -10.297012     -4.644878      2.813378
  H     -12.392022     -3.547323      3.577650
  H     -12.396279     -2.192584      5.680118
  H     -10.280190     -1.960092      7.000139
  H      -8.199966     -3.064786      6.240382
  H      -2.512756     -6.812641      8.130724
  H      -3.966368     -6.544034      7.160111
  H      -3.996792     -6.256950      8.907917
  H      -3.772957     -4.189385      7.769296
  H      -2.111622     -3.437519      6.614272
  H       0.072380     -4.692075      6.363926
  H      -0.479269     -5.806857      7.617159
  H      -0.114078     -5.207961      9.877740
  H       0.598613     -3.558053     11.553194
  H       0.985047     -1.204175     10.922853
  H       0.656094     -0.519316      8.598159
  H      -0.048942     -2.170920      6.937128
  N      -4.124879     -2.965219      5.134719
  N      -4.254703     -1.846483      5.653064
  H      -5.052914     -1.825949      6.333178
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343519799325
  N      -2.932734     -3.723074      2.621254
  C      -2.660032     -4.661141      1.537463
  C      -2.273389     -6.017516      2.115749
  N      -3.219329     -6.379782      3.196124
  C      -4.494962     -6.916292      2.677034
  C      -5.597671     -6.712048      3.701759
  N      -5.528692     -5.352058      4.225888
  Mo     -3.747245     -4.484190      4.255194
  N      -2.372094     -5.151673      5.489768
  C      -1.695101     -6.394406      5.127950
  C      -2.605648     -7.228603      4.240865
  H      -1.446315     -7.007034      6.010715
  H      -0.733439     -6.193512      4.617085
  H      -3.423128     -7.626944      4.855801
  H      -2.063462     -8.080853      3.792430
  H      -6.562668     -6.915115      3.205980
  H      -5.513530     -7.462362      4.512434
  H      -4.738745     -6.343226      1.771530
  H      -4.393330     -7.981314      2.394557
  H      -1.842665     -4.317954      0.884509
  H      -3.546376     -4.759794      0.883503
  H      -1.275658     -5.936662      2.569261
  H      -2.236929     -6.811114      1.346213
  C       0.220388     -3.239403      2.862543
  N      -0.931978     -2.633123      3.541216
  C      -2.170602     -2.474881      2.754910
  C      -1.922459     -1.727114      1.440551
  C      -3.211449     -1.396142      0.741382
  C      -4.171995     -0.588809      1.361658
  C      -5.375393     -0.299622      0.739282
  C      -5.640152     -0.805509     -0.524238
  C      -4.692808     -1.604718     -1.158810
  C      -3.491467     -1.897892     -0.528570
  C      -8.130391     -6.828997      5.791511
  N      -7.199039     -5.719967      6.042154
  C      -6.727578     -4.872689      4.940880
  C      -7.851735     -4.547880      3.925841
  C      -9.101280     -3.924847      4.495951
  C     -10.294481     -4.036205      3.790263
  C     -11.461387     -3.433332      4.252367
  C     -11.459813     -2.709566      5.442391
  C     -10.281667     -2.598442      6.162024
  C      -9.111564     -3.198518      5.693299
  C      -3.412902     -6.253559      7.985392
  N      -3.000194     -4.841140      7.870527
  C      -2.056464     -4.513766      6.783825
  C      -0.597709     -4.755969      7.230807
  C      -0.159380     -3.778009      8.278715
  C       0.031754     -4.177070      9.613265
  C       0.421164     -3.252402     10.567773
  C       0.622840     -1.906691     10.199896
  C       0.433519     -1.496172      8.871402
  C       0.045409     -2.422893      7.924877
  H       0.032527     -4.233329      2.397688
  H       1.024214     -3.377474      3.593824
  H       0.603882     -2.560293      2.078760
  H      -1.211488     -3.262588      4.307282
  H      -2.801826     -1.819825      3.366415
  H      -1.267427     -2.291680      0.769782
  H      -1.380238     -0.800421      1.703645
  H      -3.976695     -0.191722      2.352477
  H      -6.109540      0.328737      1.241193
  H      -6.580255     -0.575711     -1.010040
  H      -4.887439     -1.999942     -2.149642
  H      -2.752040     -2.523129     -1.029877
  H      -8.386047     -7.295754      6.770818
  H      -9.074819     -6.443799      5.363904
  H      -7.764783     -7.631782      5.115480
  H      -6.416557     -5.993229      6.639751
  H      -6.401887     -3.918541      5.391685
  H      -7.390391     -3.837991      3.182737
  H      -8.142818     -5.462990      3.338003
  H     -10.301999     -4.604809      2.860292
  H     -12.375125     -3.534117      3.684455
  H     -12.372453     -2.241624      5.811674
  H     -10.271221     -2.042249      7.099341
  H      -8.204511     -3.118328      6.280951
  H      -2.532922     -6.906755      8.095733
  H      -3.987099     -6.623194      7.108457
  H      -4.023106     -6.397343      8.899089
  H      -3.812207     -4.247194      7.762120
  H      -2.164474     -3.425428      6.620659
  H       0.051037     -4.653041      6.351256
  H      -0.475889     -5.781093      7.605392
  H      -0.129118     -5.227839      9.909551
  H       0.567209     -3.583248     11.603902
  H       0.927767     -1.184340     10.943334
  H       0.588357     -0.447241      8.569848
  H      -0.100762     -2.091296      6.887514
  N      -4.118706     -2.959471      5.122435
  N      -4.242716     -1.831268      5.642673
  H      -5.028095     -1.760704      6.267969
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343017551334
  N      -2.911589     -3.747617      2.599677
  C      -2.641964     -4.686575      1.513270
  C      -2.266901     -6.045111      2.096369
  N      -3.217155     -6.398355      3.179371
  C      -4.497072     -6.933576      2.664935
  C      -5.595425     -6.724084      3.695883
  N      -5.520056     -5.364588      4.214081
  Mo     -3.734123     -4.497018      4.229510
  N      -2.350435     -5.168860      5.471954
  C      -1.687393     -6.419344      5.109860
  C      -2.606806     -7.249742      4.225400
  H      -1.439778     -7.032361      5.992148
  H      -0.725226     -6.228665      4.593109
  H      -3.427198     -7.641894      4.844584
  H      -2.071228     -8.106343      3.776227
  H      -6.565292     -6.926265      3.205898
  H      -5.508656     -7.472211      4.507877
  H      -4.743015     -6.362895      1.757707
  H      -4.398220     -7.998981      2.386484
  H      -1.818786     -4.349193      0.862719
  H      -3.527245     -4.780124      0.856705
  H      -1.270048     -5.970319      2.549934
  H      -2.236901     -6.840394      1.329608
  C       0.242138     -3.249623      2.857019
  N      -0.907588     -2.659881      3.523519
  C      -2.150963     -2.502213      2.736308
  C      -1.908842     -1.731805      1.415055
  C      -3.222689     -1.390081      0.722478
  C      -4.193500     -0.587462      1.387510
  C      -5.421518     -0.284935      0.779000
  C      -5.702318     -0.771685     -0.516337
  C      -4.745575     -1.566763     -1.196531
  C      -3.520847     -1.875288     -0.579106
  C      -8.066928     -6.810512      5.821321
  N      -7.163416     -5.714198      6.034772
  C      -6.714199     -4.873343      4.933065
  C      -7.853443     -4.556552      3.945200
  C      -9.104129     -3.917803      4.508443
  C     -10.325770     -4.049153      3.817190
  C     -11.502310     -3.432736      4.269807
  C     -11.480773     -2.673020      5.433327
  C     -10.272677     -2.540436      6.137134
  C      -9.097320     -3.155365      5.676959
  C      -3.396453     -6.230491      7.967390
  N      -2.967283     -4.835907      7.848716
  C      -2.024671     -4.533933      6.767438
  C      -0.568842     -4.789623      7.227870
  C      -0.160511     -3.794738      8.287597
  C       0.004251     -4.168959      9.646168
  C       0.353416     -3.224231     10.636206
  C       0.538858     -1.886803     10.282832
  C       0.379003     -1.499523      8.929533
  C       0.033058     -2.448011      7.942345
  H       0.057803     -4.234313      2.392400
  H       1.050653     -3.384043      3.592862
  H       0.617156     -2.571837      2.082910
  H      -1.185571     -3.286140      4.296147
  H      -2.787602     -1.853711      3.357817
  H      -1.246786     -2.285503      0.715516
  H      -1.371569     -0.814231      1.694541
  H      -3.985771     -0.205965      2.402176
  H      -6.163838      0.334796      1.316862
  H      -6.656712     -0.528627     -0.988982
  H      -4.950047     -1.944711     -2.207664
  H      -2.774900     -2.496143     -1.113086
  H      -8.285563     -7.252603      6.781370
  H      -9.005959     -6.430907      5.426979
  H      -7.709869     -7.618463      5.153855
  H      -6.368064     -5.981183      6.620932
  H      -6.384934     -3.915654      5.373654
  H      -7.419302     -3.878079      3.197045
  H      -8.133344     -5.469084      3.401871
  H     -10.349316     -4.645917      2.906626
  H     -12.440519     -3.550388      3.712282
  H     -12.398013     -2.193194      5.795628
  H     -10.245864     -1.954616      7.051661
  H      -8.172314     -3.054331      6.248981
  H      -2.521333     -6.879518      8.087570
  H      -3.976340     -6.609361      7.092169
  H      -4.008775     -6.354685      8.868085
  H      -3.781533     -4.220396      7.736405
  H      -2.115917     -3.444183      6.607349
  H       0.097774     -4.689343      6.351100
  H      -0.455225     -5.820510      7.606992
  H      -0.148240     -5.211638      9.934844
  H       0.477267     -3.538000     11.687690
  H       0.809271     -1.147826     11.054344
  H       0.521500     -0.457177      8.644255
  H      -0.095555     -2.135924      6.891148
  N      -4.089116     -2.957845      5.094611
  N      -4.197056     -1.816210      5.609220
  H      -4.995740     -1.746990      6.292979
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343626935721
  N      -2.917555     -3.727623      2.619439
  C      -2.650528     -4.663702      1.528680
  C      -2.278150     -6.027163      2.106088
  N      -3.232964     -6.383423      3.182545
  C      -4.511354     -6.909115      2.661420
  C      -5.612616     -6.699190      3.688067
  N      -5.535917     -5.342858      4.213647
  Mo     -3.747647     -4.486631      4.241354
  N      -2.368139     -5.170360      5.480618
  C      -1.710471     -6.421404      5.114377
  C      -2.630677     -7.242845      4.225054
  H      -1.467409     -7.038896      5.994128
  H      -0.745753     -6.233484      4.599321
  H      -3.455958     -7.633740      4.839877
  H      -2.095768     -8.101488      3.773232
  H      -6.580001     -6.895162      3.191535
  H      -5.532932     -7.451948      4.497012
  H      -4.751629     -6.332751      1.755814
  H      -4.416037     -7.973990      2.377515
  H      -1.828531     -4.325761      0.877899
  H      -3.538282     -4.752304      0.871874
  H      -1.282785     -5.956904      2.564664
  H      -2.245317     -6.818930      1.334509
  C       0.234418     -3.245558      2.858654
  N      -0.916334     -2.649954      3.545984
  C      -2.156158     -2.485794      2.762640
  C      -1.913613     -1.715019      1.455311
  C      -3.203768     -1.384922      0.759670
  C      -4.178240     -0.604571      1.391064
  C      -5.394501     -0.326301      0.767885
  C      -5.661464     -0.819747     -0.511854
  C      -4.690238     -1.580290     -1.151292
  C      -3.472479     -1.858648     -0.517002
  C      -8.135169     -6.814103      5.764089
  N      -7.207671     -5.710239      6.015395
  C      -6.737079     -4.855747      4.922748
  C      -7.855470     -4.544111      3.930606
  C      -9.107892     -3.918128      4.492547
  C     -10.320049     -4.073055      3.791303
  C     -11.483187     -3.486341      4.264221
  C     -11.458684     -2.730733      5.456202
  C     -10.263910     -2.566859      6.158309
  C      -9.104197     -3.151825      5.678329
  C      -3.354794     -6.190114      8.000270
  N      -2.947997     -4.831015      7.860132
  C      -2.028772     -4.545782      6.773629
  C      -0.577442     -4.807438      7.231332
  C      -0.156305     -3.806900      8.277180
  C       0.007990     -4.153796      9.620548
  C       0.375836     -3.199329     10.582754
  C       0.587997     -1.883068     10.209700
  C       0.426887     -1.522560      8.873573
  C       0.056779     -2.479074      7.916910
  H       0.045774     -4.221883      2.383496
  H       1.056022     -3.388697      3.583833
  H       0.608041     -2.570279      2.086980
  H      -1.198792     -3.267991      4.316766
  H      -2.792056     -1.836047      3.384693
  H      -1.251794     -2.267755      0.771795
  H      -1.384470     -0.793787      1.734924
  H      -3.987594     -0.224830      2.389548
  H      -6.141232      0.274162      1.277117
  H      -6.620026     -0.608402     -1.001185
  H      -4.884048     -1.964084     -2.150433
  H      -2.719914     -2.456824     -1.021717
  H      -8.393041     -7.279139      6.737810
  H      -9.080171     -6.430106      5.324089
  H      -7.762587     -7.612511      5.092651
  H      -6.422129     -5.985916      6.622892
  H      -6.413645     -3.905164      5.370071
  H      -7.428261     -3.886342      3.196769
  H      -8.111518     -5.442932      3.394895
  H     -10.343469     -4.669916      2.863526
  H     -12.412115     -3.626068      3.704096
  H     -12.362467     -2.276599      5.837791
  H     -10.234122     -1.982413      7.090027
  H      -8.188423     -3.029880      6.252428
  H      -2.454956     -6.829542      8.102272
  H      -3.946842     -6.570288      7.155020
  H      -3.953065     -6.294354      8.911486
  H      -3.781007     -4.216991      7.760409
  H      -2.117867     -3.472511      6.609456
  H       0.078361     -4.721964      6.350248
  H      -0.468885     -5.825773      7.621137
  H      -0.163515     -5.179907      9.924650
  H       0.494564     -3.492352     11.623991
  H       0.875475     -1.136748     10.957931
  H       0.590216     -0.496326      8.570567
  H      -0.071142     -2.185870      6.877883
  N      -4.110709     -2.955624      5.116295
  N      -4.226230     -1.830226      5.637099
  H      -5.022050     -1.751465      6.295865
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344639447896
  N      -2.920479     -3.722845      2.629426
  C      -2.649863     -4.661222      1.545572
  C      -2.272062     -6.021853      2.123397
  N      -3.221667     -6.378079      3.201207
  C      -4.496245     -6.908648      2.678148
  C      -5.599299     -6.703064      3.700763
  N      -5.528682     -5.346392      4.231837
  Mo     -3.745560     -4.481443      4.258948
  N      -2.376269     -5.156967      5.497316
  C      -1.704085     -6.401320      5.137448
  C      -2.615516     -7.231403      4.247044
  H      -1.457358     -7.014363      6.022076
  H      -0.741320     -6.204944      4.626580
  H      -3.436840     -7.626785      4.859272
  H      -2.075444     -8.085926      3.798390
  H      -6.564055     -6.901512      3.202925
  H      -5.517680     -7.457330      4.508539
  H      -4.735906     -6.333360      1.772815
  H      -4.397068     -7.973756      2.394672
  H      -1.830675     -4.320725      0.894820
  H      -3.535861     -4.754977      0.889010
  H      -1.274254     -5.949887      2.579972
  H      -2.240910     -6.816192      1.351777
  C       0.232013     -3.239486      2.866223
  N      -0.919620     -2.630718      3.546744
  C      -2.157062     -2.475255      2.761954
  C      -1.916699     -1.727520      1.449379
  C      -3.206566     -1.391996      0.764261
  C      -4.157160     -0.585763      1.393317
  C      -5.371970     -0.294135      0.781440
  C      -5.658419     -0.801423     -0.481939
  C      -4.715756     -1.595711     -1.121394
  C      -3.499909     -1.887065     -0.500601
  C      -8.108560     -6.819364      5.786156
  N      -7.193676     -5.708830      6.036245
  C      -6.728739     -4.870357      4.945372
  C      -7.843875     -4.549982      3.930394
  C      -9.109202     -3.926964      4.484314
  C     -10.303166     -4.051423      3.765844
  C     -11.485942     -3.451019      4.210683
  C     -11.498871     -2.714316      5.395630
  C     -10.320385     -2.588220      6.126081
  C      -9.135003     -3.188851      5.677077
  C      -3.418299     -6.252793      7.997273
  N      -3.012146     -4.849985      7.875506
  C      -2.062804     -4.524931      6.791931
  C      -0.597531     -4.770901      7.235716
  C      -0.151338     -3.785436      8.273397
  C       0.046381     -4.161619      9.587981
  C       0.446879     -3.227201     10.521047
  C       0.655052     -1.894473     10.148598
  C       0.457900     -1.506862      8.840279
  C       0.058555     -2.443215      7.914825
  H       0.042377     -4.241738      2.400288
  H       1.036522     -3.367610      3.600817
  H       0.617074     -2.564355      2.075574
  H      -1.200963     -3.248068      4.319158
  H      -2.787924     -1.820660      3.376188
  H      -1.270671     -2.294973      0.775101
  H      -1.371073     -0.803340      1.708996
  H      -3.944887     -0.187572      2.384241
  H      -6.098675      0.333825      1.290256
  H      -6.615249     -0.577224     -0.962170
  H      -4.930746     -1.996704     -2.114405
  H      -2.767609     -2.513330     -1.007750
  H      -8.353121     -7.284872      6.752489
  H      -9.047111     -6.439881      5.368622
  H      -7.742524     -7.620017      5.113427
  H      -6.420160     -5.977796      6.629339
  H      -6.412804     -3.924249      5.395222
  H      -7.374915     -3.847061      3.190457
  H      -8.126965     -5.456952      3.347070
  H     -10.301062     -4.628806      2.838043
  H     -12.400582     -3.563736      3.632459
  H     -12.424327     -2.245864      5.750227
  H     -10.320469     -2.021424      7.059050
  H      -8.229035     -3.096183      6.276523
  H      -2.541545     -6.898312      8.124629
  H      -3.984225     -6.633443      7.120985
  H      -4.038434     -6.381808      8.898925
  H      -3.819848     -4.276407      7.757614
  H      -2.171521     -3.437161      6.632883
  H       0.047765     -4.668969      6.346016
  H      -0.470533     -5.799098      7.616640
  H      -0.120277     -5.202072      9.887410
  H       0.595013     -3.539727     11.543661
  H       0.967619     -1.163155     10.876931
  H       0.617974     -0.467949      8.533424
  H      -0.091276     -2.130198      6.888735
  N      -4.118421     -2.953089      5.129733
  N      -4.241170     -1.830791      5.647050
  H      -5.044820     -1.804461      6.317133
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344690473023
  N      -2.919308     -3.732806      2.609330
  C      -2.644691     -4.666321      1.523618
  C      -2.269305     -6.026674      2.098071
  N      -3.218322     -6.384112      3.177496
  C      -4.495539     -6.916801      2.659452
  C      -5.593713     -6.721587      3.691219
  N      -5.525292     -5.366854      4.227072
  Mo     -3.744096     -4.488932      4.238421
  N      -2.365039     -5.163012      5.474607
  C      -1.697886     -6.409984      5.109113
  C      -2.610179     -7.239065      4.219851
  H      -1.447400     -7.021741      5.991455
  H      -0.737279     -6.212538      4.593885
  H      -3.430294     -7.636972      4.831399
  H      -2.071153     -8.090555      3.767405
  H      -6.562148     -6.921615      3.199630
  H      -5.502494     -7.479534      4.494477
  H      -4.742266     -6.340410      1.757218
  H      -4.393085     -7.980375      2.373203
  H      -1.822500     -4.323978      0.877098
  H      -3.526762     -4.758906      0.865190
  H      -1.270710     -5.959069      2.550995
  H      -2.244056     -6.818340      1.326830
  C       0.232254     -3.218466      2.860555
  N      -0.919880     -2.626602      3.524878
  C      -2.165841     -2.477211      2.738961
  C      -1.922327     -1.716981      1.419585
  C      -3.222141     -1.390400      0.711908
  C      -4.202597     -0.610701      1.354573
  C      -5.407569     -0.321115      0.728231
  C      -5.652251     -0.791726     -0.561116
  C      -4.689335     -1.566528     -1.221150
  C      -3.491183     -1.868736     -0.587555
  C      -8.071443     -6.851948      5.825154
  N      -7.164798     -5.733399      6.053840
  C      -6.719051     -4.893558      4.951467
  C      -7.860278     -4.579574      3.962489
  C      -9.096167     -3.930590      4.533717
  C     -10.323152     -4.058031      3.867017
  C     -11.487170     -3.424229      4.323124
  C     -11.444284     -2.648869      5.465657
  C     -10.228429     -2.521496      6.148895
  C      -9.064242     -3.157152      5.687522
  C      -3.394124     -6.228901      7.967326
  N      -2.975539     -4.832175      7.849170
  C      -2.038575     -4.536427      6.769649
  C      -0.593637     -4.800295      7.235737
  C      -0.168172     -3.811092      8.288882
  C      -0.021325     -4.179323      9.643991
  C       0.323513     -3.234477     10.623398
  C       0.524307     -1.898757     10.261924
  C       0.385764     -1.520649      8.908224
  C       0.044735     -2.468307      7.934836
  H       0.048878     -4.205002      2.398302
  H       1.032777     -3.349132      3.596274
  H       0.610348     -2.544849      2.078801
  H      -1.191714     -3.244510      4.303683
  H      -2.808565     -1.835285      3.356965
  H      -1.254493     -2.271173      0.741165
  H      -1.389434     -0.789774      1.692099
  H      -4.018462     -0.234901      2.368285
  H      -6.157685      0.284255      1.251763
  H      -6.586515     -0.553816     -1.047606
  H      -4.867723     -1.932144     -2.230525
  H      -2.738406     -2.474947     -1.108657
  H      -8.307655     -7.308636      6.802756
  H      -9.020901     -6.481156      5.409247
  H      -7.699969     -7.658230      5.156874
  H      -6.372805     -5.986636      6.639826
  H      -6.399571     -3.936590      5.397622
  H      -7.419231     -3.885841      3.203285
  H      -8.160375     -5.500581      3.405608
  H     -10.365904     -4.663623      2.969673
  H     -12.430933     -3.538585      3.782111
  H     -12.354682     -2.151438      5.826329
  H     -10.184589     -1.923168      7.047707
  H      -8.130889     -3.058211      6.241154
  H      -2.520849     -6.866601      8.090688
  H      -3.969932     -6.616484      7.096069
  H      -4.008057     -6.350005      8.859237
  H      -3.791372     -4.228030      7.735370
  H      -2.117106     -3.453459      6.613330
  H       0.068074     -4.710889      6.367112
  H      -0.494954     -5.823839      7.614905
  H      -0.191023     -5.219442      9.938252
  H       0.429364     -3.538970     11.678937
  H       0.787464     -1.157967     11.029688
  H       0.539075     -0.479522      8.613398
  H      -0.072620     -2.161248      6.883667
  N      -4.107094     -2.961301      5.098942
  N      -4.219850     -1.827634      5.612011
  H      -4.987784     -1.746782      6.234409
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343365126851
  N      -2.907392     -3.736740      2.615668
  C      -2.639575     -4.670533      1.525873
  C      -2.274923     -6.035852      2.100424
  N      -3.230540     -6.389058      3.178768
  C      -4.510244     -6.917187      2.657226
  C      -5.612808     -6.712770      3.683466
  N      -5.535521     -5.357116      4.213883
  Mo     -3.748294     -4.490584      4.236496
  N      -2.369587     -5.169011      5.477836
  C      -1.707781     -6.419751      5.112376
  C      -2.626302     -7.246819      4.222834
  H      -1.461990     -7.035506      5.992718
  H      -0.743531     -6.228206      4.597107
  H      -3.449960     -7.639885      4.838173
  H      -2.090520     -8.103015      3.771588
  H      -6.579842     -6.908201      3.186414
  H      -5.533518     -7.467812      4.489407
  H      -4.752434     -6.339056      1.753983
  H      -4.412443     -7.980911      2.371441
  H      -1.812260     -4.332749      0.881236
  H      -3.522938     -4.754431      0.865784
  H      -1.278089     -5.970999      2.556059
  H      -2.249087     -6.825850      1.328709
  C       0.247619     -3.234310      2.855136
  N      -0.901542     -2.646233      3.534616
  C      -2.148697     -2.490117      2.755336
  C      -1.910563     -1.716310      1.441060
  C      -3.213487     -1.379959      0.746489
  C      -4.193263     -0.596524      1.402681
  C      -5.409185     -0.307882      0.788690
  C      -5.669467     -0.788622     -0.503438
  C      -4.702024     -1.560484     -1.174970
  C      -3.487923     -1.853649     -0.551275
  C      -8.108096     -6.816410      5.814037
  N      -7.197532     -5.709986      6.035652
  C      -6.736807     -4.868038      4.925412
  C      -7.869412     -4.562012      3.931361
  C      -9.111564     -3.921217      4.489741
  C     -10.326485     -4.088717      3.805696
  C     -11.485676     -3.480920      4.265097
  C     -11.451696     -2.691167      5.429945
  C     -10.250309     -2.517919      6.120177
  C      -9.094499     -3.124679      5.653100
  C      -3.365136     -6.258952      8.006145
  N      -2.966345     -4.850939      7.873804
  C      -2.037595     -4.545458      6.776424
  C      -0.580693     -4.802775      7.228805
  C      -0.159443     -3.800603      8.271615
  C       0.005126     -4.157759      9.636413
  C       0.363446     -3.203044     10.601870
  C       0.560136     -1.871879     10.217392
  C       0.398927     -1.501447      8.859012
  C       0.042544     -2.459350      7.897697
  H       0.061275     -4.215450      2.381528
  H       1.064617     -3.371248      3.583692
  H       0.619949     -2.552585      2.081882
  H      -1.174382     -3.266898      4.313224
  H      -2.784593     -1.846143      3.380421
  H      -1.250043     -2.267796      0.744754
  H      -1.375198     -0.798438      1.724018
  H      -4.005200     -0.223634      2.412549
  H      -6.158826      0.295782      1.320667
  H      -6.618293     -0.560417     -0.981047
  H      -4.889226     -1.932326     -2.182485
  H      -2.734720     -2.458454     -1.077816
  H      -8.345877     -7.262019      6.789365
  H      -9.058210     -6.443133      5.391563
  H      -7.733627     -7.623418      5.151733
  H      -6.394011     -5.968755      6.639513
  H      -6.411694     -3.909380      5.366764
  H      -7.441527     -3.904468      3.178246
  H      -8.144535     -5.476945      3.401450
  H     -10.358245     -4.709653      2.897764
  H     -12.418389     -3.628770      3.716626
  H     -12.353774     -2.218580      5.798417
  H     -10.211795     -1.907260      7.032574
  H      -8.170620     -2.992758      6.215495
  H      -2.466595     -6.901660      8.122322
  H      -3.934237     -6.643860      7.137921
  H      -3.982153     -6.393824      8.923396
  H      -3.807177     -4.235476      7.770984
  H      -2.131089     -3.455725      6.620727
  H       0.073914     -4.712187      6.346568
  H      -0.466465     -5.823005      7.617518
  H      -0.155582     -5.194826      9.948605
  H       0.486198     -3.501755     11.657693
  H       0.838185     -1.125843     10.968051
  H       0.549678     -0.463976      8.550161
  H      -0.088868     -2.159947      6.842212
  N      -4.097574     -2.956828      5.108026
  N      -4.198303     -1.811683      5.625960
  H      -4.995380     -1.781297      6.364446
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344720427009
  N      -2.900991     -3.730127      2.624273
  C      -2.626438     -4.664361      1.534894
  C      -2.266086     -6.031191      2.113067
  N      -3.226081     -6.381811      3.185312
  C      -4.501791     -6.905036      2.655894
  C      -5.606154     -6.699788      3.678892
  N      -5.531033     -5.347645      4.217866
  Mo     -3.746626     -4.484099      4.241764
  N      -2.382437     -5.168458      5.489499
  C      -1.715241     -6.415188      5.128100
  C      -2.628534     -7.240839      4.233351
  H      -1.469554     -7.030127      6.010470
  H      -0.751636     -6.221239      4.616589
  H      -3.454695     -7.635900      4.842061
  H      -2.088251     -8.096620      3.784106
  H      -6.571669     -6.890615      3.177603
  H      -5.528927     -7.459524      4.482040
  H      -4.737450     -6.325522      1.750348
  H      -4.405894     -7.969958      2.369060
  H      -1.795620     -4.327309      0.895308
  H      -3.505904     -4.748114      0.865357
  H      -1.270744     -5.971643      2.574781
  H      -2.240831     -6.823373      1.340063
  C       0.248629     -3.256219      2.877602
  N      -0.905516     -2.643851      3.553985
  C      -2.140132     -2.486322      2.764999
  C      -1.898507     -1.728932      1.453501
  C      -3.193850     -1.386901      0.768710
  C      -4.157844     -0.602547      1.414581
  C      -5.390760     -0.304428      0.800283
  C      -5.681729     -0.786188     -0.486040
  C      -4.721021     -1.556080     -1.138138
  C      -3.485008     -1.851516     -0.511331
  C      -8.083387     -6.831609      5.799287
  N      -7.189321     -5.715310      6.031167
  C      -6.731629     -4.870555      4.932115
  C      -7.853438     -4.560403      3.934031
  C      -9.115263     -3.933577      4.494695
  C     -10.320409     -4.079521      3.789386
  C     -11.493884     -3.474177      4.241048
  C     -11.486804     -2.711857      5.423468
  C     -10.298437     -2.565372      6.138483
  C      -9.126795     -3.168101      5.680044
  C      -3.417151     -6.220124      7.998459
  N      -3.011937     -4.847231      7.860992
  C      -2.066955     -4.539878      6.783938
  C      -0.607141     -4.793855      7.238126
  C      -0.164434     -3.794927      8.273123
  C       0.006969     -4.142272      9.598369
  C       0.401000     -3.191133     10.535217
  C       0.628415     -1.875535     10.156915
  C       0.457988     -1.514584      8.840700
  C       0.064626     -2.467297      7.908266
  H       0.058295     -4.252051      2.411260
  H       1.059200     -3.386236      3.614577
  H       0.635174     -2.591750      2.093702
  H      -1.188752     -3.247224      4.332953
  H      -2.776835     -1.835355      3.381548
  H      -1.248458     -2.292107      0.771107
  H      -1.355554     -0.808211      1.720534
  H      -3.947998     -0.231115      2.416414
  H      -6.127539      0.302159      1.320960
  H      -6.653485     -0.558004     -0.970129
  H      -4.936096     -1.934529     -2.145333
  H      -2.741813     -2.457431     -1.027082
  H      -8.307958     -7.283838      6.757713
  H      -9.024516     -6.468597      5.391608
  H      -7.711209     -7.630377      5.134317
  H      -6.401560     -5.974286      6.627609
  H      -6.413905     -3.920108      5.379255
  H      -7.413457     -3.889116      3.197216
  H      -8.122435     -5.458181      3.386347
  H     -10.331781     -4.677857      2.866843
  H     -12.417121     -3.602615      3.675324
  H     -12.400473     -2.241167      5.785409
  H     -10.282002     -1.979565      7.068416
  H      -8.213754     -3.058619      6.268031
  H      -2.523194     -6.861534      8.135855
  H      -3.985871     -6.610969      7.131965
  H      -4.039597     -6.325593      8.891551
  H      -3.828707     -4.273548      7.734941
  H      -2.164098     -3.461635      6.623912
  H       0.045128     -4.705867      6.345787
  H      -0.487969     -5.819826      7.628254
  H      -0.175878     -5.168508      9.904092
  H       0.528293     -3.482647     11.560944
  H       0.936048     -1.132618     10.885319
  H       0.633805     -0.488554      8.531900
  H      -0.065218     -2.174689      6.877963
  N      -4.116925     -2.943817      5.108340
  N      -4.233229     -1.816840      5.621055
  H      -5.043861     -1.732422      6.269521
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344657736270
  N      -2.920224     -3.724904      2.622199
  C      -2.651424     -4.656531      1.531080
  C      -2.281344     -6.023746      2.096702
  N      -3.228467     -6.381111      3.177800
  C      -4.507299     -6.908765      2.658779
  C      -5.605577     -6.713920      3.691210
  N      -5.533713     -5.360971      4.233255
  Mo     -3.751471     -4.488407      4.246242
  N      -2.374718     -5.170847      5.479108
  C      -1.707466     -6.415774      5.110872
  C      -2.621230     -7.239984      4.218255
  H      -1.458920     -7.030492      5.992328
  H      -0.745893     -6.219252      4.597124
  H      -3.442390     -7.637140      4.829363
  H      -2.083733     -8.092063      3.763499
  H      -6.574195     -6.909985      3.198690
  H      -5.517041     -7.475443      4.492356
  H      -4.753563     -6.326983      1.759189
  H      -4.407641     -7.971426      2.367179
  H      -1.829800     -4.314675      0.884291
  H      -3.536702     -4.741386      0.872958
  H      -1.279720     -5.964569      2.546556
  H      -2.263041     -6.812150      1.319477
  C       0.229293     -3.210650      2.867271
  N      -0.923207     -2.615769      3.536571
  C      -2.166415     -2.469380      2.753261
  C      -1.922306     -1.714920      1.442557
  C      -3.202044     -1.388600      0.735803
  C      -4.178224     -0.616661      1.359288
  C      -5.369521     -0.331437      0.724461
  C      -5.602370     -0.801584     -0.555725
  C      -4.636800     -1.562608     -1.190767
  C      -3.449169     -1.856431     -0.546027
  C      -8.084591     -6.857625      5.809779
  N      -7.169132     -5.726978      6.057541
  C      -6.724975     -4.887898      4.957891
  C      -7.860192     -4.574912      3.966377
  C      -9.104112     -3.931396      4.534909
  C     -10.328496     -4.066600      3.862472
  C     -11.498493     -3.440011      4.314826
  C     -11.465420     -2.663433      5.459034
  C     -10.254607     -2.526846      6.145837
  C      -9.083282     -3.155733      5.689912
  C      -3.388809     -6.235434      7.998306
  N      -2.992007     -4.851383      7.856557
  C      -2.052185     -4.543436      6.772481
  C      -0.593373     -4.796490      7.224166
  C      -0.160588     -3.803417      8.266385
  C       0.007392     -4.168929      9.606820
  C       0.358067     -3.220143     10.568112
  C       0.544467     -1.883245     10.199464
  C       0.384964     -1.508757      8.859645
  C       0.036396     -2.459723      7.906576
  H       0.051124     -4.196688      2.400511
  H       1.030252     -3.343356      3.600312
  H       0.604917     -2.533418      2.087642
  H      -1.191724     -3.228219      4.314797
  H      -2.806006     -1.824627      3.370797
  H      -1.259210     -2.272359      0.773667
  H      -1.389391     -0.789915      1.714045
  H      -4.004173     -0.241391      2.365924
  H      -6.118020      0.267309      1.231779
  H      -6.536570     -0.575263     -1.054451
  H      -4.808394     -1.931518     -2.197332
  H      -2.697280     -2.456135     -1.049806
  H      -8.340187     -7.329693      6.798068
  H      -9.035388     -6.488358      5.373020
  H      -7.709630     -7.660742      5.136197
  H      -6.388858     -5.978810      6.636132
  H      -6.408360     -3.934310      5.403859
  H      -7.410526     -3.877464      3.211364
  H      -8.160400     -5.491424      3.402405
  H     -10.364068     -4.673173      2.963603
  H     -12.439319     -3.560593      3.770087
  H     -12.381233     -2.171775      5.816129
  H     -10.219124     -1.926770      7.045140
  H      -8.153875     -3.048125      6.246783
  H      -2.515460     -6.848289      8.133602
  H      -3.951066     -6.639785      7.140384
  H      -4.006874     -6.355359      8.888505
  H      -3.808808     -4.277210      7.735754
  H      -2.147676     -3.454971      6.616617
  H       0.062030     -4.698968      6.343196
  H      -0.477960     -5.825239      7.606814
  H      -0.149589     -5.211376      9.905997
  H       0.477632     -3.522151     11.616343
  H       0.812151     -1.138855     10.953593
  H       0.527078     -0.466702      8.556621
  H      -0.096048     -2.154805      6.862734
  N      -4.112968     -2.965323      5.117976
  N      -4.224708     -1.842694      5.633442
  H      -4.998596     -1.824543      6.332131
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.343804361662
  N      -2.902949     -3.731132      2.618220
  C      -2.632807     -4.667056      1.535531
  C      -2.268401     -6.029045      2.111574
  N      -3.222527     -6.379048      3.189029
  C      -4.498449     -6.909794      2.667309
  C      -5.599759     -6.710432      3.692135
  N      -5.527693     -5.355094      4.226927
  Mo     -3.745797     -4.478578      4.244549
  N      -2.379588     -5.152773      5.487129
  C      -1.714555     -6.404089      5.126396
  C      -2.623441     -7.234032      4.235387
  H      -1.470726     -7.015797      6.011285
  H      -0.750117     -6.209844      4.614298
  H      -3.448402     -7.628135      4.845077
  H      -2.084748     -8.089192      3.787324
  H      -6.565123     -6.907425      3.194258
  H      -5.517595     -7.467118      4.495993
  H      -4.740215     -6.333722      1.764527
  H      -4.398235     -7.973111      2.382327
  H      -1.806256     -4.330180      0.891516
  H      -3.513187     -4.753958      0.874814
  H      -1.270472     -5.966825      2.566787
  H      -2.245916     -6.820850      1.340367
  C       0.245780     -3.229963      2.855570
  N      -0.899101     -2.621997      3.524517
  C      -2.143690     -2.478678      2.745286
  C      -1.910407     -1.725491      1.424157
  C      -3.219068     -1.387844      0.737756
  C      -4.182820     -0.593546      1.403096
  C      -5.396921     -0.297505      0.798620
  C      -5.671367     -0.780769     -0.490693
  C      -4.723875     -1.566613     -1.172622
  C      -3.513446     -1.870065     -0.561110
  C      -8.086959     -6.804655      5.824152
  N      -7.188049     -5.692970      6.042144
  C      -6.730638     -4.873094      4.937219
  C      -7.858733     -4.574173      3.941173
  C      -9.106724     -3.934107      4.499142
  C     -10.322746     -4.098047      3.819764
  C     -11.492409     -3.484731      4.271350
  C     -11.466472     -2.692196      5.420958
  C     -10.263472     -2.523045      6.110020
  C      -9.094460     -3.137561      5.652005
  C      -3.367102     -6.282356      7.969872
  N      -2.973024     -4.848349      7.876839
  C      -2.049239     -4.538224      6.783226
  C      -0.598742     -4.805183      7.238350
  C      -0.165712     -3.810051      8.279621
  C      -0.014500     -4.167548      9.633882
  C       0.347620     -3.218105     10.589553
  C       0.560946     -1.888264     10.205364
  C       0.413234     -1.519798      8.854865
  C       0.054867     -2.472180      7.905959
  H       0.054326     -4.231317      2.401437
  H       1.051014     -3.348748      3.591131
  H       0.626921     -2.559583      2.057893
  H      -1.170501     -3.227793      4.319396
  H      -2.776855     -1.831662      3.364202
  H      -1.260529     -2.287267      0.733012
  H      -1.363419     -0.804298      1.689836
  H      -3.978134     -0.211960      2.416157
  H      -6.134635      0.317071      1.338991
  H      -6.616446     -0.543877     -0.960569
  H      -4.924174     -1.941507     -2.180943
  H      -2.773780     -2.488249     -1.098953
  H      -8.328152     -7.247232      6.801407
  H      -9.037538     -6.435499      5.397730
  H      -7.704083     -7.616487      5.173341
  H      -6.396821     -5.948935      6.647135
  H      -6.417979     -3.920828      5.370985
  H      -7.410449     -3.901436      3.177126
  H      -8.145839     -5.494766      3.394444
  H     -10.350465     -4.719506      2.920137
  H     -12.426246     -3.630187      3.723574
  H     -12.379116     -2.212894      5.781648
  H     -10.232127     -1.909569      7.012612
  H      -8.169070     -3.006521      6.212117
  H      -2.476422     -6.952741      8.078901
  H      -3.939370     -6.655172      7.066226
  H      -3.980973     -6.419853      8.891394
  H      -3.809561     -4.222222      7.782495
  H      -2.136032     -3.449536      6.635537
  H       0.052332     -4.720588      6.363850
  H      -0.496799     -5.823301      7.625333
  H      -0.190203     -5.203235      9.942834
  H       0.459463     -3.514270     11.642734
  H       0.840050     -1.144153     10.952291
  H       0.575551     -0.483922      8.542979
  H      -0.067050     -2.173875      6.855427
  N      -4.106521     -2.947861      5.104664
  N      -4.216605     -1.809780      5.617389
  H      -4.971193     -1.756139      6.267981
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345149922005
  N      -2.888415     -3.740225      2.613052
  C      -2.613984     -4.670128      1.520313
  C      -2.262160     -6.039540      2.094220
  N      -3.225951     -6.390273      3.165765
  C      -4.504763     -6.912240      2.635468
  C      -5.610136     -6.709209      3.659503
  N      -5.531796     -5.357798      4.202062
  Mo     -3.747097     -4.491260      4.224632
  N      -2.385579     -5.178208      5.476183
  C      -1.719750     -6.428737      5.113585
  C      -2.631597     -7.252287      4.214159
  H      -1.477452     -7.044687      5.994296
  H      -0.753930     -6.234856      4.604545
  H      -3.460281     -7.646653      4.819905
  H      -2.092342     -8.107935      3.765043
  H      -6.575904     -6.897410      3.157569
  H      -5.534063     -7.470775      4.459706
  H      -4.740323     -6.330442      1.732126
  H      -4.409731     -7.976107      2.345542
  H      -1.777957     -4.333943      0.885511
  H      -3.489760     -4.748149      0.848484
  H      -1.267625     -5.985933      2.555712
  H      -2.240435     -6.827452      1.320338
  C       0.264575     -3.251122      2.881957
  N      -0.890295     -2.645824      3.545011
  C      -2.132348     -2.492373      2.755100
  C      -1.890046     -1.724578      1.434890
  C      -3.195086     -1.382967      0.735259
  C      -4.178398     -0.603578      1.388896
  C      -5.402938     -0.302293      0.765510
  C      -5.668846     -0.770599     -0.535365
  C      -4.696718     -1.539309     -1.201557
  C      -3.472721     -1.842715     -0.568619
  C      -8.077808     -6.843549      5.831022
  N      -7.185481     -5.724506      6.039175
  C      -6.731598     -4.873147      4.918491
  C      -7.874500     -4.560121      3.926093
  C      -9.109447     -3.928035      4.513126
  C     -10.329623     -4.073710      3.848022
  C     -11.474792     -3.463576      4.333886
  C     -11.422866     -2.696323      5.509474
  C     -10.217301     -2.550175      6.184549
  C      -9.075088     -3.157075      5.690528
  C      -3.408562     -6.250140      7.988838
  N      -3.013064     -4.858915      7.843991
  C      -2.068100     -4.550986      6.773441
  C      -0.617867     -4.799523      7.240766
  C      -0.196301     -3.789953      8.278323
  C      -0.045253     -4.132867      9.632518
  C       0.319398     -3.172242     10.588273
  C       0.536308     -1.850688     10.204246
  C       0.388684     -1.493552      8.858157
  C       0.026648     -2.456724      7.904908
  H       0.075542     -4.240168      2.421238
  H       1.074508     -3.380829      3.623330
  H       0.649984     -2.588332      2.100818
  H      -1.166635     -3.248038      4.330979
  H      -2.775057     -1.848859      3.374635
  H      -1.229822     -2.282245      0.745775
  H      -1.349849     -0.802376      1.708151
  H      -3.987967     -0.240645      2.401560
  H      -6.153156      0.299770      1.294256
  H      -6.623445     -0.532888     -1.020449
  H      -4.887660     -1.902141     -2.214419
  H      -2.717446     -2.444605     -1.092462
  H      -8.288814     -7.282978      6.792996
  H      -9.024509     -6.487620      5.430943
  H      -7.704920     -7.647354      5.172773
  H      -6.370692     -5.972349      6.639504
  H      -6.399567     -3.911259      5.362159
  H      -7.454464     -3.885475      3.177372
  H      -8.158701     -5.470201      3.382761
  H     -10.375311     -4.676415      2.931754
  H     -12.411510     -3.591129      3.799510
  H     -12.314044     -2.222209      5.898237
  H     -10.165335     -1.960564      7.108831
  H      -8.145255     -3.048990      6.246552
  H      -2.515987     -6.858850      8.136761
  H      -3.946669     -6.654682      7.134921
  H      -4.045702     -6.385075      8.862959
  H      -3.845029     -4.290036      7.707819
  H      -2.159635     -3.475469      6.615289
  H       0.041311     -4.719047      6.362802
  H      -0.506285     -5.814223      7.635232
  H      -0.221128     -5.162448      9.943003
  H       0.431788     -3.460308     11.633652
  H       0.819426     -1.100220     10.946976
  H       0.557416     -0.463349      8.547748
  H      -0.088073     -2.167309      6.855459
  N      -4.102429     -2.948300      5.086055
  N      -4.201225     -1.800599      5.596816
  H      -5.004806     -1.720815      6.277756
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344210609068
  N      -2.911990     -3.724730      2.633628
  C      -2.646761     -4.654316      1.536309
  C      -2.284175     -6.027537      2.100170
  N      -3.235330     -6.382340      3.179476
  C      -4.515431     -6.904429      2.658051
  C      -5.614066     -6.707736      3.691498
  N      -5.537742     -5.357466      4.235467
  Mo     -3.752362     -4.490559      4.250595
  N      -2.376638     -5.184286      5.487140
  C      -1.711893     -6.426933      5.115232
  C      -2.630364     -7.246352      4.219155
  H      -1.463680     -7.045624      5.994110
  H      -0.750453     -6.231180      4.601699
  H      -3.453132     -7.644530      4.830136
  H      -2.093348     -8.097967      3.761777
  H      -6.583732     -6.898664      3.197336
  H      -5.529875     -7.471446      4.491578
  H      -4.760628     -6.319091      1.758339
  H      -4.418634     -7.967047      2.364242
  H      -1.822246     -4.314396      0.890306
  H      -3.534236     -4.731813      0.874490
  H      -1.282816     -5.974985      2.552499
  H      -2.269057     -6.814358      1.320141
  C       0.240155     -3.233633      2.874519
  N      -0.911736     -2.629093      3.554865
  C      -2.153622     -2.476712      2.773951
  C      -1.912867     -1.713428      1.470561
  C      -3.194413     -1.375285      0.777151
  C      -4.172207     -0.616737      1.411875
  C      -5.383424     -0.326942      0.782929
  C      -5.633097     -0.782999     -0.505786
  C      -4.661370     -1.529278     -1.148571
  C      -3.450338     -1.822939     -0.506051
  C      -8.073036     -6.845400      5.813918
  N      -7.172368     -5.712909      6.056127
  C      -6.730720     -4.878312      4.955217
  C      -7.858595     -4.577829      3.966918
  C      -9.121944     -3.933899      4.508883
  C     -10.342458     -4.112093      3.815299
  C     -11.531657     -3.491116      4.235288
  C     -11.523810     -2.675031      5.369305
  C     -10.317968     -2.495258      6.075518
  C      -9.129852     -3.118157      5.651775
  C      -3.394698     -6.239697      8.035509
  N      -2.994251     -4.874148      7.884720
  C      -2.056129     -4.558161      6.786848
  C      -0.581779     -4.806126      7.220368
  C      -0.137301     -3.803489      8.251079
  C       0.049900     -4.155895      9.585349
  C       0.424284     -3.199817     10.528947
  C       0.615262     -1.872650     10.147332
  C       0.432679     -1.508488      8.818541
  C       0.059037     -2.466704      7.880666
  H       0.059136     -4.217316      2.401617
  H       1.049241     -3.373106      3.603370
  H       0.617631     -2.558965      2.102946
  H      -1.183092     -3.232599      4.335162
  H      -2.791781     -1.830472      3.395784
  H      -1.258056     -2.271056      0.790749
  H      -1.375411     -0.796693      1.747410
  H      -3.992211     -0.260179      2.418013
  H      -6.132654      0.257555      1.297297
  H      -6.586109     -0.557610     -1.001762
  H      -4.846154     -1.889495     -2.161078
  H      -2.698096     -2.411477     -1.014040
  H      -8.319026     -7.309351      6.793881
  H      -9.020243     -6.487713      5.381963
  H      -7.692508     -7.646542      5.144466
  H      -6.394094     -5.965100      6.634764
  H      -6.417039     -3.921827      5.397171
  H      -7.420414     -3.918885      3.220844
  H      -8.132624     -5.482716      3.435841
  H     -10.357041     -4.749821      2.926190
  H     -12.467606     -3.646528      3.677116
  H     -12.452105     -2.188042      5.701920
  H     -10.301160     -1.864221      6.965137
  H      -8.207369     -2.972997      6.222332
  H      -2.491173     -6.890131      8.166141
  H      -3.993623     -6.635311      7.166701
  H      -4.000396     -6.323082      8.948816
  H      -3.812418     -4.298343      7.769167
  H      -2.164020     -3.464391      6.635723
  H       0.065952     -4.706271      6.316853
  H      -0.449875     -5.839999      7.610170
  H      -0.107433     -5.191894      9.894234
  H       0.559660     -3.493454     11.567288
  H       0.903890     -1.124676     10.882814
  H       0.578282     -0.473390      8.507832
  H      -0.087628     -2.170936      6.842852
  N      -4.115177     -2.961658      5.130890
  N      -4.224695     -1.839091      5.649880
  H      -5.017264     -1.786247      6.353803
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345971890319
  N      -2.896362     -3.727325      2.610873
  C      -2.623269     -4.663528      1.528033
  C      -2.267529     -6.028633      2.102167
  N      -3.225255     -6.374817      3.176146
  C      -4.502012     -6.897689      2.649493
  C      -5.604354     -6.698236      3.673439
  N      -5.527244     -5.348431      4.222035
  Mo     -3.746673     -4.474341      4.237192
  N      -2.390233     -5.157300      5.480944
  C      -1.723543     -6.406914      5.119658
  C      -2.631345     -7.233612      4.223188
  H      -1.481357     -7.019090      6.005059
  H      -0.758755     -6.210713      4.610059
  H      -3.459132     -7.628292      4.828069
  H      -2.092375     -8.088868      3.774549
  H      -6.569354     -6.885147      3.173228
  H      -5.526698     -7.462247      4.470929
  H      -4.739043     -6.317445      1.748030
  H      -4.406060     -7.960514      2.359900
  H      -1.793133     -4.328301      0.890218
  H      -3.499899     -4.746749      0.860952
  H      -1.269859     -5.975310      2.559632
  H      -2.249897     -6.820238      1.328688
  C       0.249635     -3.222198      2.858654
  N      -0.898616     -2.610126      3.519151
  C      -2.139002     -2.471202      2.737458
  C      -1.899125     -1.725421      1.420588
  C      -3.188786     -1.390311      0.724784
  C      -4.154602     -0.604533      1.365229
  C      -5.353028     -0.311451      0.743142
  C      -5.605947     -0.792103     -0.539228
  C      -4.651313     -1.567810     -1.190957
  C      -3.456079     -1.866837     -0.560413
  C      -8.077512     -6.820848      5.815153
  N      -7.172078     -5.693393      6.044889
  C      -6.723483     -4.871637      4.939891
  C      -7.859300     -4.564453      3.954942
  C      -9.101082     -3.934918      4.542476
  C     -10.322898     -4.077473      3.880217
  C     -11.486614     -3.474029      4.362672
  C     -11.449478     -2.714921      5.526452
  C     -10.242913     -2.568337      6.199806
  C      -9.078171     -3.172335      5.711683
  C      -3.397338     -6.279971      7.961592
  N      -3.009279     -4.859511      7.856021
  C      -2.072619     -4.541431      6.777621
  C      -0.624370     -4.802043      7.242055
  C      -0.195861     -3.802740      8.280370
  C      -0.061709     -4.143483      9.621421
  C       0.294674     -3.186553     10.567702
  C       0.520207     -1.866540     10.182339
  C       0.390624     -1.516439      8.843784
  C       0.038636     -2.475860      7.905173
  H       0.060368     -4.227060      2.410049
  H       1.049848     -3.335950      3.601907
  H       0.635259     -2.557452      2.054590
  H      -1.170959     -3.207248      4.314417
  H      -2.776465     -1.826596      3.352806
  H      -1.248205     -2.290829      0.742352
  H      -1.352276     -0.804967      1.682605
  H      -3.963464     -0.221007      2.376655
  H      -6.093875      0.298338      1.264325
  H      -6.546310     -0.560499     -1.027272
  H      -4.837326     -1.944926     -2.198778
  H      -2.711878     -2.479456     -1.076473
  H      -8.320007     -7.288546      6.800616
  H      -9.035817     -6.452973      5.386949
  H      -7.698302     -7.624119      5.152372
  H      -6.384504     -5.943540      6.637402
  H      -6.407263     -3.922715      5.371370
  H      -7.415512     -3.864367      3.195856
  H      -8.156956     -5.479964      3.388541
  H     -10.359903     -4.674319      2.970333
  H     -12.423933     -3.603061      3.828337
  H     -12.357679     -2.244934      5.912415
  H     -10.204616     -1.983063      7.116020
  H      -8.150691     -3.062899      6.264886
  H      -2.535737     -6.899750      8.103690
  H      -3.923888     -6.674952      7.070784
  H      -4.033878     -6.429941      8.845623
  H      -3.838097     -4.264464      7.734412
  H      -2.161837     -3.453031      6.634296
  H       0.032107     -4.718584      6.369726
  H      -0.522261     -5.824289      7.632200
  H      -0.248937     -5.172177      9.930441
  H       0.392564     -3.469443     11.614344
  H       0.793820     -1.115283     10.923923
  H       0.563145     -0.488190      8.527268
  H      -0.067449     -2.190783      6.860636
  N      -4.110620     -2.947119      5.100713
  N      -4.223983     -1.823330      5.613790
  H      -5.005298     -1.787906      6.265404
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344897104205
  N      -2.896772     -3.733881      2.628834
  C      -2.623197     -4.661725      1.538167
  C      -2.271435     -6.030495      2.108292
  N      -3.234015     -6.383142      3.179204
  C      -4.511449     -6.906995      2.649679
  C      -5.615751     -6.711799      3.674898
  N      -5.540248     -5.360829      4.221342
  Mo     -3.757516     -4.484631      4.240780
  N      -2.397647     -5.171624      5.490363
  C      -1.733550     -6.423096      5.126305
  C      -2.641838     -7.245087      4.226575
  H      -1.491158     -7.039374      6.007052
  H      -0.768029     -6.228123      4.617245
  H      -3.470277     -7.639670      4.830255
  H      -2.102232     -8.099292      3.778142
  H      -6.581910     -6.901921      3.173338
  H      -5.536075     -7.475946      4.472915
  H      -4.749668     -6.324014      1.749067
  H      -4.413599     -7.969589      2.357474
  H      -1.787755     -4.325624      0.904189
  H      -3.497481     -4.738274      0.868524
  H      -1.276419     -5.977110      2.568723
  H      -2.249836     -6.816287      1.333137
  C       0.245238     -3.254239      2.885422
  N      -0.897053     -2.633239      3.549451
  C      -2.141116     -2.483683      2.766232
  C      -1.897674     -1.719401      1.446799
  C      -3.198894     -1.372814      0.742789
  C      -4.186659     -0.603757      1.403646
  C      -5.395489     -0.297902      0.779430
  C      -5.644565     -0.746748     -0.528807
  C      -4.671047     -1.504139     -1.205639
  C      -3.464280     -1.816362     -0.572826
  C      -8.068039     -6.836597      5.859780
  N      -7.193540     -5.713530      6.059460
  C      -6.742493     -4.880633      4.936051
  C      -7.883364     -4.585122      3.932554
  C      -9.130317     -3.947832      4.495862
  C     -10.353181     -4.114474      3.822574
  C     -11.516600     -3.495044      4.277729
  C     -11.477883     -2.696866      5.427415
  C     -10.267210     -2.528837      6.112479
  C      -9.105962     -3.146538      5.648700
  C      -3.364185     -6.242752      8.005141
  N      -2.984337     -4.850152      7.862947
  C      -2.065178     -4.552725      6.783316
  C      -0.614434     -4.804393      7.238399
  C      -0.175911     -3.799497      8.265607
  C      -0.004696     -4.161748      9.628439
  C       0.378178     -3.212327     10.573645
  C       0.591471     -1.878232     10.172359
  C       0.420675     -1.502198      8.817482
  C       0.041889     -2.454702      7.876579
  H       0.046104     -4.243413      2.433402
  H       1.051263     -3.387020      3.617838
  H       0.631941     -2.598476      2.098835
  H      -1.166837     -3.226150      4.347681
  H      -2.781423     -1.839155      3.385339
  H      -1.237302     -2.277840      0.759361
  H      -1.355700     -0.798252      1.722268
  H      -4.008741     -0.255379      2.424764
  H      -6.151899      0.294453      1.315702
  H      -6.586363     -0.503541     -1.014137
  H      -4.848935     -1.849380     -2.224610
  H      -2.705160     -2.410349     -1.105913
  H      -8.279468     -7.260549      6.823181
  H      -9.011844     -6.489161      5.457107
  H      -7.683570     -7.650387      5.210941
  H      -6.386391     -5.953860      6.660584
  H      -6.419254     -3.917073      5.371768
  H      -7.444953     -3.911781      3.164995
  H      -8.170910     -5.508902      3.392407
  H     -10.389541     -4.739963      2.922928
  H     -12.456910     -3.639058      3.733069
  H     -12.384440     -2.212935      5.790965
  H     -10.225105     -1.912613      7.015986
  H      -8.172724     -3.017625      6.207142
  H      -2.440537     -6.869022      8.119203
  H      -3.942363     -6.640532      7.153986
  H      -3.978730     -6.369012      8.907027
  H      -3.832780     -4.278524      7.750636
  H      -2.154421     -3.482285      6.624270
  H       0.028731     -4.732470      6.360093
  H      -0.503189     -5.810012      7.636762
  H      -0.176328     -5.201612      9.950224
  H       0.508970     -3.514818     11.627775
  H       0.888952     -1.135223     10.908216
  H       0.583682     -0.462520      8.494149
  H      -0.093385     -2.149594      6.822058
  N      -4.112951     -2.950239      5.101611
  N      -4.213378     -1.807488      5.612463
  H      -4.981213     -1.747268      6.289082
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344639404605
  N      -2.880073     -3.742481      2.611506
  C      -2.611961     -4.671537      1.513249
  C      -2.263691     -6.046681      2.081800
  N      -3.225263     -6.395230      3.157218
  C      -4.505577     -6.915600      2.628699
  C      -5.609697     -6.713485      3.656153
  N      -5.528959     -5.363222      4.201121
  Mo     -3.742865     -4.498038      4.220556
  N      -2.378704     -5.193106      5.470452
  C      -1.712257     -6.439558      5.103394
  C      -2.627710     -7.260363      4.202590
  H      -1.468683     -7.058330      5.982601
  H      -0.747147     -6.244949      4.593566
  H      -3.455295     -7.656131      4.810018
  H      -2.089471     -8.114191      3.749209
  H      -6.577065     -6.899908      3.156238
  H      -5.533402     -7.477158      4.455120
  H      -4.743885     -6.330778      1.726969
  H      -4.410405     -7.978772      2.336409
  H      -1.776823     -4.335569      0.875715
  H      -3.492769     -4.743225      0.842537
  H      -1.265738     -5.999933      2.539712
  H      -2.249799     -6.833120      1.304140
  C       0.279326     -3.247780      2.874806
  N      -0.877585     -2.646692      3.538282
  C      -2.122084     -2.495753      2.753744
  C      -1.888638     -1.726317      1.438065
  C      -3.194057     -1.383555      0.748065
  C      -4.174908     -0.611606      1.408167
  C      -5.402294     -0.309258      0.789598
  C      -5.673083     -0.770244     -0.512830
  C      -4.703909     -1.533523     -1.184936
  C      -3.475691     -1.836480     -0.556181
  C      -8.066009     -6.849312      5.819226
  N      -7.166149     -5.718047      6.039533
  C      -6.722985     -4.872212      4.920453
  C      -7.867825     -4.562424      3.943895
  C      -9.097502     -3.918297      4.528941
  C     -10.325959     -4.079195      3.884019
  C     -11.471974     -3.458233      4.362439
  C     -11.412547     -2.662252      5.508533
  C     -10.198126     -2.500729      6.164694
  C      -9.055236     -3.120722      5.680160
  C      -3.421360     -6.305899      7.995379
  N      -3.031344     -4.902678      7.859304
  C      -2.070852     -4.567529      6.774323
  C      -0.599162     -4.806656      7.226857
  C      -0.193091     -3.783739      8.264515
  C      -0.058873     -4.104395      9.620594
  C       0.274135     -3.125866     10.583762
  C       0.480897     -1.810406     10.201023
  C       0.355844     -1.477033      8.848989
  C       0.021139     -2.457600      7.890530
  H       0.100123     -4.235637      2.406836
  H       1.084677     -3.378527      3.615430
  H       0.662837     -2.577124      2.102667
  H      -1.150924     -3.244949      4.327324
  H      -2.761703     -1.853279      3.378599
  H      -1.238794     -2.286270      0.745895
  H      -1.343905     -0.806019      1.710428
  H      -3.982000     -0.254330      2.421375
  H      -6.149366      0.287318      1.322839
  H      -6.629857     -0.532651     -0.994175
  H      -4.900584     -1.893311     -2.200582
  H      -2.723932     -2.435085     -1.084260
  H      -8.294548     -7.305087      6.800583
  H      -9.026406     -6.500008      5.395033
  H      -7.683700     -7.645770      5.152242
  H      -6.358372     -5.963164      6.628512
  H      -6.392714     -3.908925      5.361684
  H      -7.456664     -3.904477      3.194766
  H      -8.152039     -5.469984      3.416482
  H     -10.379547     -4.702979      2.988227
  H     -12.416251     -3.598236      3.842884
  H     -12.306052     -2.177457      5.888739
  H     -10.140058     -1.887472      7.064566
  H      -8.120912     -2.994745      6.217759
  H      -2.521397     -6.952781      8.153841
  H      -3.971408     -6.710555      7.108151
  H      -4.058282     -6.414610      8.887280
  H      -3.851242     -4.336232      7.724143
  H      -2.182883     -3.469044      6.628980
  H       0.068319     -4.706341      6.334505
  H      -0.469876     -5.837916      7.622134
  H      -0.231121     -5.128365      9.931341
  H       0.365952     -3.394876     11.634939
  H       0.737707     -1.045395     10.949913
  H       0.517449     -0.452095      8.540212
  H      -0.079702     -2.188050      6.837236
  N      -4.097716     -2.956278      5.090755
  N      -4.192968     -1.807972      5.605809
  H      -4.986617     -1.719567      6.290665
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344926581409
  N      -2.901040     -3.718796      2.628510
  C      -2.633208     -4.651020      1.537056
  C      -2.283108     -6.023822      2.103701
  N      -3.240691     -6.370835      3.177319
  C      -4.519902     -6.885762      2.650950
  C      -5.619779     -6.688480      3.680012
  N      -5.540260     -5.342160      4.233995
  Mo     -3.756090     -4.473369      4.247294
  N      -2.397695     -5.169729      5.489547
  C      -1.733917     -6.416551      5.120511
  C      -2.647430     -7.235899      4.220655
  H      -1.490742     -7.034178      6.001970
  H      -0.769993     -6.220711      4.610351
  H      -3.475893     -7.630801      4.825814
  H      -2.110912     -8.090959      3.767320
  H      -6.586928     -6.871195      3.181471
  H      -5.541216     -7.456577      4.474581
  H      -4.758563     -6.298837      1.752641
  H      -4.427326     -7.947475      2.354875
  H      -1.802239     -4.316688      0.898850
  H      -3.513841     -4.725422      0.868703
  H      -1.283955     -5.978804      2.560913
  H      -2.270489     -6.812039      1.324646
  C       0.243975     -3.227096      2.881040
  N      -0.905638     -2.604719      3.546450
  C      -2.144910     -2.464853      2.762264
  C      -1.899756     -1.715647      1.452954
  C      -3.178497     -1.380538      0.753136
  C      -4.158996     -0.625643      1.384365
  C      -5.360640     -0.333669      0.749565
  C      -5.594272     -0.781924     -0.537242
  C      -4.620311     -1.525276     -1.176098
  C      -3.422269     -1.824212     -0.530348
  C      -8.059717     -6.822235      5.830601
  N      -7.168044     -5.682370      6.060116
  C      -6.732702     -4.867155      4.954633
  C      -7.863011     -4.577256      3.971434
  C      -9.125965     -3.944860      4.528355
  C     -10.347612     -4.133616      3.845010
  C     -11.535207     -3.528925      4.285630
  C     -11.524488     -2.719245      5.429192
  C     -10.319305     -2.526257      6.122697
  C      -9.131251     -3.132876      5.678652
  C      -3.383917     -6.270002      8.022510
  N      -3.004536     -4.870803      7.881136
  C      -2.072277     -4.552549      6.788493
  C      -0.612555     -4.809479      7.232334
  C      -0.162001     -3.810022      8.259709
  C       0.015225     -4.157306      9.587703
  C       0.399673     -3.203746     10.521077
  C       0.608675     -1.883039     10.134551
  C       0.434244     -1.524687      8.812116
  C       0.053998     -2.480728      7.883878
  H       0.051050     -4.230033      2.430265
  H       1.050085     -3.347694      3.622809
  H       0.632090     -2.566843      2.078882
  H      -1.177941     -3.193391      4.339415
  H      -2.785195     -1.819322      3.377238
  H      -1.244415     -2.277958      0.779941
  H      -1.358050     -0.796975      1.720365
  H      -3.984466     -0.268184      2.397404
  H      -6.113135      0.250054      1.262553
  H      -6.538078     -0.551380     -1.037300
  H      -4.792740     -1.879619     -2.189669
  H      -2.665652     -2.411005     -1.036254
  H      -8.296677     -7.288151      6.812686
  H      -9.012483     -6.465871      5.404478
  H      -7.679733     -7.625608      5.170329
  H      -6.386976     -5.926811      6.639969
  H      -6.423905     -3.914981      5.382027
  H      -7.423856     -3.904891      3.216786
  H      -8.142100     -5.488346      3.430886
  H     -10.364489     -4.768359      2.950797
  H     -12.469861     -3.694955      3.737617
  H     -12.451190     -2.246342      5.780118
  H     -10.301122     -1.900007      7.020432
  H      -8.208754     -2.980966      6.242606
  H      -2.514601     -6.864586      8.166986
  H      -3.923682     -6.676805      7.154305
  H      -4.013310     -6.411008      8.915515
  H      -3.839727     -4.286903      7.750402
  H      -2.169813     -3.465388      6.643006
  H       0.032516     -4.728297      6.340598
  H      -0.498239     -5.832666      7.626377
  H      -0.156199     -5.188512      9.899393
  H       0.531396     -3.493978     11.555306
  H       0.905097     -1.135917     10.863923
  H       0.593560     -0.494467      8.494657
  H      -0.084536     -2.188059      6.849301
  N      -4.118020     -2.943312      5.117766
  N      -4.228427     -1.823565      5.632581
  H      -5.022735     -1.772094      6.304579
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345970174438
  N      -2.889624     -3.730319      2.617654
  C      -2.613726     -4.659655      1.530682
  C      -2.261536     -6.027353      2.100441
  N      -3.223126     -6.378015      3.171181
  C      -4.499185     -6.902746      2.640059
  C      -5.604048     -6.710155      3.664151
  N      -5.528547     -5.361184      4.217451
  Mo     -3.750702     -4.480567      4.234614
  N      -2.397875     -5.167708      5.482926
  C      -1.729681     -6.416350      5.121323
  C      -2.631242     -7.239444      4.218436
  H      -1.489755     -7.030647      6.004792
  H      -0.763467     -6.217398      4.616831
  H      -3.460182     -7.637532      4.817813
  H      -2.088370     -8.091181      3.770474
  H      -6.569895     -6.898061      3.162086
  H      -5.524445     -7.478139      4.459464
  H      -4.736436     -6.319640      1.739101
  H      -4.400320     -7.965222      2.347744
  H      -1.779412     -4.322019      0.898435
  H      -3.486796     -4.738270      0.859838
  H      -1.264932     -5.976968      2.559561
  H      -2.243593     -6.814139      1.324416
  C       0.250788     -3.238690      2.861826
  N      -0.889358     -2.617107      3.523112
  C      -2.132660     -2.476609      2.747843
  C      -1.895863     -1.723763      1.431305
  C      -3.184403     -1.382042      0.734551
  C      -4.152471     -0.599342      1.380054
  C      -5.347954     -0.301170      0.754507
  C      -5.601813     -0.777933     -0.538318
  C      -4.645512     -1.549817     -1.195780
  C      -3.449770     -1.849648     -0.560545
  C      -8.076449     -6.856038      5.819207
  N      -7.186330     -5.721417      6.046713
  C      -6.729272     -4.885908      4.933527
  C      -7.873019     -4.570719      3.938457
  C      -9.104258     -3.938284      4.537084
  C     -10.332994     -4.066986      3.890254
  C     -11.483362     -3.451246      4.383874
  C     -11.424838     -2.696518      5.545160
  C     -10.209023     -2.568087      6.207142
  C      -9.058684     -3.182270      5.705923
  C      -3.399772     -6.249848      7.952677
  N      -3.009147     -4.862925      7.844048
  C      -2.082085     -4.554501      6.778176
  C      -0.638192     -4.805616      7.247396
  C      -0.213240     -3.796098      8.275294
  C      -0.091938     -4.127446      9.630451
  C       0.264742     -3.162391     10.566938
  C       0.502031     -1.843374     10.159989
  C       0.383490     -1.502006      8.808962
  C       0.030969     -2.469204      7.880083
  H       0.056664     -4.231098      2.414279
  H       1.053716     -3.363420      3.596444
  H       0.634701     -2.582700      2.068096
  H      -1.156391     -3.200280      4.331351
  H      -2.770026     -1.834679      3.369077
  H      -1.245862     -2.289713      0.748424
  H      -1.349058     -0.805735      1.696088
  H      -3.968708     -0.228439      2.394179
  H      -6.090611      0.305188      1.279194
  H      -6.543111     -0.546192     -1.029965
  H      -4.831106     -1.922505     -2.209979
  H      -2.704645     -2.458950     -1.080937
  H      -8.308195     -7.310849      6.797421
  H      -9.031842     -6.504850      5.398309
  H      -7.685950     -7.658110      5.157504
  H      -6.391495     -5.959532      6.648669
  H      -6.402419     -3.932335      5.374403
  H      -7.428485     -3.862349      3.175227
  H      -8.182514     -5.487476      3.368474
  H     -10.385894     -4.659867      2.982154
  H     -12.427643     -3.566279      3.859592
  H     -12.321779     -2.217176      5.939735
  H     -10.153235     -1.988538      7.123596
  H      -8.120826     -3.089646      6.252632
  H      -2.494130     -6.906338      8.074754
  H      -3.985802     -6.640895      7.072127
  H      -4.010023     -6.346630      8.839791
  H      -3.842634     -4.284463      7.732628
  H      -2.170538     -3.476733      6.632663
  H       0.013695     -4.727754      6.376148
  H      -0.531735     -5.820245      7.646363
  H      -0.287154     -5.155139      9.954945
  H       0.354459     -3.437925     11.622167
  H       0.777180     -1.086338     10.892492
  H       0.565140     -0.474942      8.477066
  H      -0.066307     -2.190861      6.826567
  N      -4.112949     -2.957682      5.102561
  N      -4.220296     -1.832830      5.616022
  H      -4.988527     -1.820016      6.307033
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345371432917
  N      -2.880975     -3.741403      2.622489
  C      -2.613631     -4.668582      1.526076
  C      -2.270918     -6.043164      2.092533
  N      -3.233799     -6.391473      3.166743
  C      -4.514212     -6.911847      2.638164
  C      -5.618354     -6.712766      3.664512
  N      -5.537048     -5.362646      4.211626
  Mo     -3.751079     -4.491983      4.230251
  N      -2.392315     -5.187715      5.481267
  C      -1.725792     -6.435706      5.113418
  C      -2.639042     -7.256812      4.212425
  H      -1.481919     -7.054485      5.992472
  H      -0.760682     -6.239461      4.603190
  H      -3.466859     -7.652287      4.818606
  H      -2.100859     -8.110178      3.760087
  H      -6.584962     -6.898212      3.162782
  H      -5.542878     -7.477371      4.461652
  H      -4.752180     -6.326671      1.738287
  H      -4.419172     -7.974192      2.344616
  H      -1.775743     -4.335415      0.892055
  H      -3.490091     -4.736739      0.855162
  H      -1.274003     -5.998150      2.550780
  H      -2.257419     -6.827622      1.314971
  C       0.268215     -3.262688      2.881075
  N      -0.876525     -2.642810      3.543719
  C      -2.123101     -2.492801      2.762975
  C      -1.887300     -1.722657      1.445372
  C      -3.195937     -1.373089      0.750160
  C      -4.185208     -0.607622      1.422262
  C      -5.402413     -0.298392      0.804151
  C      -5.659763     -0.741173     -0.508686
  C      -4.685728     -1.496716     -1.196530
  C      -3.470172     -1.811181     -0.570590
  C      -8.053731     -6.820727      5.861472
  N      -7.175904     -5.697263      6.054862
  C      -6.733596     -4.870401      4.928503
  C      -7.876946     -4.576780      3.944697
  C      -9.119748     -3.931732      4.509657
  C     -10.346614     -4.116675      3.850968
  C     -11.509188     -3.496603      4.306288
  C     -11.466357     -2.678418      5.442689
  C     -10.252328     -2.491101      6.112145
  C      -9.092606     -3.110091      5.648665
  C      -3.370604     -6.323445      8.020588
  N      -3.013255     -4.907824      7.876300
  C      -2.074756     -4.569053      6.783528
  C      -0.601696     -4.803181      7.222713
  C      -0.181060     -3.786160      8.252057
  C      -0.026295     -4.130265      9.619655
  C       0.326590     -3.165174     10.576037
  C       0.529431     -1.834868     10.180135
  C       0.380467     -1.477478      8.817397
  C       0.029110     -2.445833      7.865439
  H       0.072165     -4.253392      2.426748
  H       1.073263     -3.394807      3.616363
  H       0.656214     -2.604110      2.098089
  H      -1.145771     -3.229900      4.345121
  H      -2.760932     -1.849752      3.387005
  H      -1.234174     -2.281334      0.750494
  H      -1.341081     -0.803095      1.721474
  H      -4.002227     -0.263755      2.445285
  H      -6.158248      0.290265      1.347576
  H      -6.606112     -0.495731     -0.987357
  H      -4.869784     -1.838279     -2.216894
  H      -2.712218     -2.403807     -1.110522
  H      -8.267680     -7.247639      6.832867
  H      -9.007685     -6.476567      5.447890
  H      -7.666268     -7.630148      5.212392
  H      -6.364996     -5.936894      6.650820
  H      -6.407779     -3.906008      5.357384
  H      -7.455495     -3.925783      3.180177
  H      -8.157872     -5.495183      3.426633
  H     -10.386530     -4.758329      2.962018
  H     -12.452996     -3.655841      3.773187
  H     -12.372344     -2.193690      5.806045
  H     -10.206975     -1.858382      7.003726
  H      -8.158981     -2.962759      6.192807
  H      -2.455459     -6.929004      8.159035
  H      -3.901141     -6.731480      7.159879
  H      -4.008804     -6.481533      8.922758
  H      -3.861295     -4.351484      7.749493
  H      -2.192030     -3.477230      6.637761
  H       0.046388     -4.708936      6.328974
  H      -0.465542     -5.822507      7.618972
  H      -0.193189     -5.165732      9.938360
  H       0.439282     -3.452317     11.634714
  H       0.802033     -1.079604     10.924048
  H       0.537459     -0.441383      8.499836
  H      -0.090456     -2.157708      6.806058
  N      -4.102134     -2.951531      5.094343
  N      -4.194892     -1.799538      5.608514
  H      -4.966380     -1.702045      6.262737
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.347377492275
  N      -2.886126     -3.726913      2.616176
  C      -2.612877     -4.660921      1.524361
  C      -2.272104     -6.035891      2.096240
  N      -3.237520     -6.377328      3.166968
  C      -4.517411     -6.888952      2.635682
  C      -5.621273     -6.686809      3.661205
  N      -5.538717     -5.341758      4.217526
  Mo     -3.752544     -4.475799      4.229627
  N      -2.399016     -5.175443      5.484402
  C      -1.737669     -6.426212      5.118616
  C      -2.650400     -7.244650      4.214075
  H      -1.499689     -7.043886      6.000928
  H      -0.770840     -6.234224      4.611248
  H      -3.482280     -7.639766      4.815694
  H      -2.111982     -8.100084      3.762062
  H      -6.587240     -6.864654      3.158166
  H      -5.549300     -7.456220      4.454175
  H      -4.751121     -6.303226      1.734704
  H      -4.426304     -7.951736      2.341803
  H      -1.774651     -4.329358      0.891457
  H      -3.488971     -4.733136      0.847357
  H      -1.275235     -5.996298      2.557618
  H      -2.261815     -6.824867      1.318841
  C       0.262642     -3.250578      2.893398
  N      -0.887983     -2.620105      3.546345
  C      -2.127636     -2.477428      2.755373
  C      -1.881804     -1.719632      1.440954
  C      -3.174060     -1.377474      0.738141
  C      -4.166314     -0.626351      1.385048
  C      -5.385773     -0.325389      0.749377
  C      -5.626216     -0.756818     -0.553730
  C      -4.642396     -1.497270     -1.210038
  C      -3.427377     -1.806558     -0.565494
  C      -8.040013     -6.842909      5.833069
  N      -7.159385     -5.691087      6.058378
  C      -6.729517     -4.859982      4.940695
  C      -7.871939     -4.567656      3.961198
  C      -9.121160     -3.943190      4.540062
  C     -10.349015     -4.148036      3.883548
  C     -11.519968     -3.549507      4.347033
  C     -11.488351     -2.727254      5.485361
  C     -10.276527     -2.519204      6.150590
  C      -9.106433     -3.121667      5.686322
  C      -3.429868     -6.269416      7.987598
  N      -3.017635     -4.867652      7.864409
  C      -2.076500     -4.558015      6.786922
  C      -0.628146     -4.818646      7.250636
  C      -0.179186     -3.805090      8.270901
  C      -0.025263     -4.131518      9.619385
  C       0.355935     -3.165688     10.558271
  C       0.582461     -1.855527     10.162377
  C       0.430905     -1.515213      8.821682
  C       0.056118     -2.484630      7.883227
  H       0.066505     -4.257656      2.452081
  H       1.067803     -3.366597      3.642211
  H       0.655558     -2.600501      2.089450
  H      -1.163502     -3.199769      4.346428
  H      -2.771104     -1.832725      3.371687
  H      -1.226244     -2.281864      0.761144
  H      -1.337021     -0.800812      1.711694
  H      -3.988584     -0.282189      2.405054
  H      -6.142893      0.254799      1.273206
  H      -6.575286     -0.516854     -1.048988
  H      -4.817253     -1.835693     -2.228561
  H      -2.664923     -2.388532     -1.082710
  H      -8.257264     -7.312438      6.809728
  H      -8.994555     -6.502122      5.418114
  H      -7.662425     -7.637559      5.160872
  H      -6.363170     -5.927313      6.637370
  H      -6.410051     -3.896700      5.372799
  H      -7.459501     -3.891765      3.211808
  H      -8.149153     -5.481845      3.419810
  H     -10.381398     -4.792579      2.994038
  H     -12.461029     -3.727711      3.821572
  H     -12.402349     -2.257027      5.851607
  H     -10.241764     -1.882763      7.040959
  H      -8.178294     -2.958043      6.227586
  H      -2.555441     -6.901395      8.142779
  H      -3.996705     -6.666202      7.094185
  H      -4.059297     -6.392713      8.879975
  H      -3.836007     -4.277445      7.722864
  H      -2.160394     -3.480829      6.642741
  H       0.023547     -4.757859      6.367895
  H      -0.529838     -5.827903      7.655210
  H      -0.211342     -5.152968      9.939417
  H       0.469919     -3.440929     11.601871
  H       0.874647     -1.099812     10.894343
  H       0.604018     -0.493310      8.501870
  H      -0.064136     -2.208133      6.837886
  N      -4.109252     -2.931356      5.094491
  N      -4.206813     -1.789533      5.606570
  H      -5.001139     -1.729770      6.305654
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345955994816
  N      -2.889589     -3.728836      2.629782
  C      -2.612729     -4.653946      1.538292
  C      -2.263525     -6.027095      2.100215
  N      -3.225368     -6.380362      3.168305
  C      -4.499729     -6.901272      2.633400
  C      -5.607296     -6.713982      3.655685
  N      -5.533491     -5.369254      4.217086
  Mo     -3.756291     -4.487283      4.240756
  N      -2.404412     -5.182525      5.485138
  C      -1.731780     -6.425033      5.117951
  C      -2.632965     -7.245423      4.211818
  H      -1.490260     -7.042933      5.998721
  H      -0.766803     -6.221548      4.615068
  H      -3.461071     -7.646832      4.809326
  H      -2.089062     -8.094311      3.760544
  H      -6.570913     -6.896947      3.150133
  H      -5.531361     -7.486784      4.446317
  H      -4.736003     -6.312267      1.736087
  H      -4.399941     -7.961819      2.334390
  H      -1.777883     -4.314312      0.908790
  H      -3.486125     -4.726505      0.864898
  H      -1.266445     -5.982140      2.560626
  H      -2.246653     -6.810694      1.319223
  C       0.246926     -3.229437      2.881640
  N      -0.897018     -2.606517      3.541567
  C      -2.138293     -2.470693      2.765739
  C      -1.901959     -1.717775      1.457270
  C      -3.182045     -1.381409      0.762841
  C      -4.150253     -0.608952      1.400118
  C      -5.339380     -0.311016      0.772591
  C      -5.583851     -0.780816     -0.514947
  C      -4.626745     -1.545609     -1.162654
  C      -3.435668     -1.842715     -0.522756
  C      -8.087045     -6.829153      5.823111
  N      -7.195129     -5.701370      6.040690
  C      -6.736445     -4.891123      4.928503
  C      -7.875254     -4.577169      3.938020
  C      -9.114311     -3.934569      4.521029
  C     -10.348820     -4.077949      3.873658
  C     -11.505291     -3.457733      4.354133
  C     -11.447364     -2.682041      5.502895
  C     -10.227097     -2.537926      6.164279
  C      -9.071937     -3.156692      5.676766
  C      -3.371441     -6.295616      8.011777
  N      -3.025460     -4.909148      7.874650
  C      -2.093718     -4.568716      6.783452
  C      -0.620235     -4.803137      7.222095
  C      -0.195695     -3.790024      8.248114
  C      -0.052698     -4.117545      9.586517
  C       0.303048     -3.148285     10.516717
  C       0.521899     -1.831186     10.113620
  C       0.383731     -1.494249      8.777844
  C       0.027439     -2.464587      7.858335
  H       0.061934     -4.216793      2.428021
  H       1.043979     -3.361534      3.614604
  H       0.631930     -2.570603      2.100247
  H      -1.161111     -3.185077      4.347200
  H      -2.779086     -1.831033      3.385522
  H      -1.252077     -2.282337      0.779405
  H      -1.357260     -0.799142      1.721400
  H      -3.973545     -0.241973      2.410681
  H      -6.082135      0.288576      1.291845
  H      -6.524665     -0.553020     -1.011093
  H      -4.810507     -1.920461     -2.178122
  H      -2.691273     -2.447782     -1.035597
  H      -8.327583     -7.274551      6.804918
  H      -9.043932     -6.473433      5.390346
  H      -7.692043     -7.637597      5.178690
  H      -6.404864     -5.943302      6.644613
  H      -6.414784     -3.943112      5.356284
  H      -7.426712     -3.881325      3.180335
  H      -8.179998     -5.484908      3.382292
  H     -10.401266     -4.688619      2.977650
  H     -12.452342     -3.586775      3.833082
  H     -12.347869     -2.201016      5.888818
  H     -10.170966     -1.943701      7.073267
  H      -8.130433     -3.053048      6.227895
  H      -2.464672     -6.902706      8.138852
  H      -3.916159     -6.705489      7.156711
  H      -3.992368     -6.414691      8.907068
  H      -3.876598     -4.349576      7.759873
  H      -2.214149     -3.471369      6.644182
  H       0.027778     -4.700626      6.324896
  H      -0.481555     -5.837414      7.617693
  H      -0.232669     -5.145308      9.908443
  H       0.405009     -3.420975     11.563148
  H       0.797139     -1.071225     10.839876
  H       0.552413     -0.467994      8.446239
  H      -0.083322     -2.188793      6.812495
  N      -4.126942     -2.971733      5.115319
  N      -4.241718     -1.859277      5.634734
  H      -5.017391     -1.829035      6.314676
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.348875261958
  N      -2.878142     -3.732146      2.622105
  C      -2.606341     -4.660378      1.530431
  C      -2.270256     -6.033950      2.098060
  N      -3.235805     -6.377724      3.168946
  C      -4.514766     -6.895224      2.637080
  C      -5.618495     -6.698662      3.662364
  N      -5.536794     -5.351518      4.218556
  Mo     -3.754618     -4.475908      4.232971
  N      -2.408079     -5.172412      5.486921
  C      -1.740560     -6.421263      5.120587
  C      -2.648086     -7.242760      4.217150
  H      -1.497657     -7.038111      6.001504
  H      -0.775246     -6.222362      4.612176
  H      -3.479128     -7.637681      4.817898
  H      -2.108529     -8.097058      3.767899
  H      -6.584997     -6.880260      3.159272
  H      -5.542778     -7.468309      4.455648
  H      -4.749721     -6.309164      1.737374
  H      -4.421227     -7.957361      2.342168
  H      -1.764798     -4.329038      0.903092
  H      -3.477210     -4.728156      0.854229
  H      -1.273753     -5.995197      2.558006
  H      -2.260672     -6.819147      1.320530
  C       0.261434     -3.242905      2.889745
  N      -0.882489     -2.612396      3.538976
  C      -2.125596     -2.476664      2.754511
  C      -1.883253     -1.722006      1.433367
  C      -3.178350     -1.376599      0.728872
  C      -4.173616     -0.629848      1.389666
  C      -5.374121     -0.321806      0.759830
  C      -5.605166     -0.748025     -0.553785
  C      -4.621333     -1.482608     -1.227153
  C      -3.423155     -1.797109     -0.587746
  C      -8.053936     -6.830484      5.866993
  N      -7.172006     -5.688769      6.069003
  C      -6.732638     -4.870020      4.938896
  C      -7.877883     -4.588896      3.959563
  C      -9.124985     -3.951464      4.535811
  C     -10.353436     -4.131600      3.892720
  C     -11.520713     -3.512798      4.357767
  C     -11.477990     -2.706762      5.493517
  C     -10.262153     -2.527221      6.152094
  C      -9.097426     -3.141076      5.674566
  C      -3.388375     -6.292609      7.986517
  N      -3.022040     -4.883073      7.860866
  C      -2.089929     -4.558902      6.784591
  C      -0.635303     -4.807340      7.239178
  C      -0.198878     -3.796310      8.262203
  C      -0.057177     -4.137264      9.620616
  C       0.314629     -3.177974     10.561155
  C       0.548764     -1.855409     10.155046
  C       0.411550     -1.503088      8.800771
  C       0.042584     -2.464861      7.866914
  H       0.059226     -4.248821      2.457516
  H       1.067122     -3.353130      3.636456
  H       0.652616     -2.598591      2.078060
  H      -1.151961     -3.186763      4.350289
  H      -2.768980     -1.835542      3.371495
  H      -1.226985     -2.284885      0.748160
  H      -1.336959     -0.803442      1.703243
  H      -4.008194     -0.297299      2.418107
  H      -6.137825      0.253713      1.297295
  H      -6.544725     -0.504019     -1.046277
  H      -4.785855     -1.811651     -2.252906
  H      -2.656386     -2.375537     -1.119159
  H      -8.280156     -7.270622      6.855170
  H      -9.017371     -6.493218      5.440077
  H      -7.656174     -7.637843      5.216049
  H      -6.363454     -5.919678      6.660609
  H      -6.413964     -3.908754      5.360843
  H      -7.450290     -3.929615      3.187049
  H      -8.162076     -5.504996      3.437592
  H     -10.394136     -4.763367      3.002895
  H     -12.466430     -3.665097      3.831923
  H     -12.387416     -2.224637      5.866504
  H     -10.218080     -1.905864      7.047746
  H      -8.161097     -3.002632      6.214501
  H      -2.485321     -6.910951      8.127685
  H      -3.934176     -6.701394      7.108719
  H      -4.016204     -6.429214      8.871320
  H      -3.857859     -4.331293      7.731529
  H      -2.190301     -3.476586      6.640954
  H       0.011206     -4.735259      6.358425
  H      -0.522113     -5.819999      7.641277
  H      -0.248391     -5.168041      9.945472
  H       0.419088     -3.462350     11.617285
  H       0.836179     -1.103337     10.889326
  H       0.591988     -0.472610      8.471034
  H      -0.065148     -2.178700      6.810009
  N      -4.108342     -2.942193      5.094004
  N      -4.207819     -1.807961      5.604261
  H      -4.984208     -1.752185      6.272103
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.344588608506
  N      -2.881764     -3.717034      2.622205
  C      -2.619053     -4.641590      1.519199
  C      -2.288339     -6.023780      2.077283
  N      -3.253981     -6.367458      3.150417
  C      -4.538785     -6.869369      2.617848
  C      -5.640989     -6.669140      3.647816
  N      -5.549426     -5.327855      4.214036
  Mo     -3.757641     -4.472148      4.227957
  N      -2.405701     -5.189543      5.477561
  C      -1.749606     -6.439486      5.100439
  C      -2.667999     -7.245484      4.190376
  H      -1.513509     -7.065651      5.975375
  H      -0.781576     -6.247833      4.593024
  H      -3.501776     -7.639609      4.791587
  H      -2.133869     -8.100184      3.731263
  H      -6.609946     -6.840013      3.145682
  H      -5.570471     -7.444174      4.435842
  H      -4.771813     -6.274362      1.722693
  H      -4.453067     -7.929419      2.314886
  H      -1.777586     -4.311286      0.887615
  H      -3.497081     -4.698205      0.844515
  H      -1.289496     -5.994671      2.534188
  H      -2.285459     -6.803677      1.293335
  C       0.273444     -3.266517      2.886130
  N      -0.873066     -2.634327      3.547518
  C      -2.113255     -2.477527      2.765310
  C      -1.869776     -1.722066      1.450423
  C      -3.161258     -1.377756      0.749910
  C      -4.145503     -0.605093      1.394005
  C      -5.359284     -0.305026      0.758450
  C      -5.611887     -0.767997     -0.541685
  C      -4.639026     -1.531248     -1.196621
  C      -3.426123     -1.832645     -0.554045
  C      -7.997760     -6.869041      5.840771
  N      -7.147683     -5.708210      6.063270
  C      -6.735612     -4.853917      4.947286
  C      -7.889394     -4.554892      3.953377
  C      -9.124456     -3.933583      4.541748
  C     -10.358414     -4.155727      3.894176
  C     -11.517042     -3.560907      4.368437
  C     -11.467158     -2.720464      5.501828
  C     -10.248095     -2.492220      6.154542
  C      -9.089899     -3.095240      5.683726
  C      -3.383197     -6.308753      8.020804
  N      -3.008749     -4.899615      7.881451
  C      -2.077617     -4.581782      6.785989
  C      -0.616408     -4.835467      7.235577
  C      -0.190963     -3.807605      8.256189
  C      -0.061578     -4.111779      9.622016
  C       0.284510     -3.126514     10.566080
  C       0.505580     -1.818539     10.157686
  C       0.382352     -1.501307      8.797130
  C       0.038722     -2.489586      7.856041
  H       0.078484     -4.253298      2.425114
  H       1.070654     -3.406468      3.622640
  H       0.670812     -2.613419      2.112642
  H      -1.151014     -3.210820      4.347410
  H      -2.745137     -1.829597      3.390288
  H      -1.226987     -2.295035      0.769045
  H      -1.314946     -0.804299      1.715204
  H      -3.963217     -0.241634      2.408478
  H      -6.109564      0.292386      1.277533
  H      -6.556917     -0.532297     -1.034748
  H      -4.822627     -1.894067     -2.210361
  H      -2.672285     -2.434148     -1.069544
  H      -8.181532     -7.327922      6.795708
  H      -8.944550     -6.549405      5.458319
  H      -7.618099     -7.658060      5.160838
  H      -6.352999     -5.930240      6.631224
  H      -6.410230     -3.882065      5.399696
  H      -7.475181     -3.858770      3.191279
  H      -8.186093     -5.488659      3.390678
  H     -10.405331     -4.812400      3.006173
  H     -12.463310     -3.754190      3.852276
  H     -12.372453     -2.249700      5.872797
  H     -10.198805     -1.838134      7.034958
  H      -8.158023     -2.910473      6.204988
  H      -2.484623     -6.928163      8.174809
  H      -3.927263     -6.717701      7.138900
  H      -4.021364     -6.437277      8.919009
  H      -3.857070     -4.308915      7.750619
  H      -2.176044     -3.492654      6.646886
  H       0.038192     -4.758126      6.345099
  H      -0.501685     -5.851760      7.641549
  H      -0.246463     -5.129039      9.952560
  H       0.375061     -3.382186     11.624169
  H       0.770508     -1.047413     10.893148
  H       0.552066     -0.482323      8.469178
  H      -0.063561     -2.231913      6.798818
  N      -4.101375     -2.934825      5.109547
  N      -4.188611     -1.790730      5.634676
  H      -4.962506     -1.710983      6.322421
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.349149567650
  N      -2.877129     -3.731579      2.623495
  C      -2.598940     -4.659246      1.530694
  C      -2.260435     -6.035802      2.098695
  N      -3.230742     -6.382991      3.162556
  C      -4.505765     -6.897731      2.622556
  C      -5.615715     -6.704561      3.642473
  N      -5.539451     -5.359572      4.201557
  Mo     -3.757370     -4.484204      4.227061
  N      -2.414392     -5.186618      5.486540
  C      -1.746635     -6.433649      5.122600
  C      -2.648790     -7.251055      4.211286
  H      -1.510670     -7.053039      6.004510
  H      -0.778958     -6.235754      4.622235
  H      -3.482563     -7.648731      4.805766
  H      -2.105816     -8.103452      3.763017
  H      -6.578698     -6.884926      3.133660
  H      -5.544640     -7.476443      4.433754
  H      -4.737088     -6.308314      1.723082
  H      -4.409565     -7.959322      2.324501
  H      -1.757241     -4.325150      0.904500
  H      -3.470319     -4.727551      0.849624
  H      -1.266322     -5.995364      2.565733
  H      -2.243312     -6.821248      1.318848
  C       0.260557     -3.249776      2.908442
  N      -0.886540     -2.618328      3.554883
  C      -2.123992     -2.477936      2.766692
  C      -1.878903     -1.716531      1.457207
  C      -3.167968     -1.371128      0.755769
  C      -4.160204     -0.621844      1.407122
  C      -5.373950     -0.320050      0.772423
  C      -5.613609     -0.752989     -0.535029
  C      -4.631364     -1.492155     -1.197031
  C      -3.419454     -1.798651     -0.552692
  C      -8.058747     -6.815841      5.846415
  N      -7.176531     -5.681921      6.042879
  C      -6.738890     -4.873685      4.916572
  C      -7.885006     -4.583179      3.942180
  C      -9.123978     -3.951706      4.528939
  C     -10.361616     -4.132966      3.888773
  C     -11.519610     -3.521969      4.365661
  C     -11.464702     -2.712625      5.499535
  C     -10.241541     -2.531520      6.152604
  C      -9.084131     -3.144956      5.674110
  C      -3.407250     -6.291836      8.007419
  N      -3.032224     -4.892970      7.869201
  C      -2.096330     -4.569045      6.786144
  C      -0.635715     -4.814899      7.236754
  C      -0.195344     -3.794197      8.252223
  C      -0.041674     -4.116939      9.601092
  C       0.337796     -3.145926     10.530518
  C       0.565436     -1.833468     10.123131
  C       0.413658     -1.497258      8.781676
  C       0.038567     -2.471469      7.854660
  H       0.072966     -4.244557      2.463861
  H       1.054858     -3.377870      3.651170
  H       0.652695     -2.598648      2.124345
  H      -1.155264     -3.193618      4.360113
  H      -2.769008     -1.835010      3.381951
  H      -1.223810     -2.279422      0.777697
  H      -1.334688     -0.798577      1.728099
  H      -3.985446     -0.279571      2.430263
  H      -6.132015      0.258286      1.299752
  H      -6.562085     -0.516399     -1.030550
  H      -4.808421     -1.834921     -2.220791
  H      -2.658165     -2.381545     -1.074217
  H      -8.286634     -7.253256      6.832813
  H      -9.021703     -6.473079      5.413927
  H      -7.665560     -7.623914      5.204649
  H      -6.372923     -5.920055      6.635373
  H      -6.421433     -3.913146      5.333780
  H      -7.472723     -3.908869      3.188598
  H      -8.169657     -5.498275      3.404501
  H     -10.411857     -4.768251      3.003759
  H     -12.467583     -3.682220      3.855444
  H     -12.367667     -2.235137      5.878356
  H     -10.187197     -1.909951      7.045691
  H      -8.142076     -3.008319      6.213881
  H      -2.512011     -6.902574      8.155723
  H      -3.955472     -6.700330      7.133228
  H      -4.039330     -6.422029      8.902078
  H      -3.875379     -4.319982      7.733346
  H      -2.198287     -3.486407      6.642473
  H       0.012683     -4.743645      6.345658
  H      -0.518595     -5.830064      7.644612
  H      -0.226867     -5.140401      9.928620
  H       0.451710     -3.417950     11.574988
  H       0.858553     -1.073801     10.846561
  H       0.588848     -0.474310      8.451564
  H      -0.080478     -2.198056      6.807842
  N      -4.121038     -2.947321      5.093788
  N      -4.221395     -1.807412      5.606842
  H      -5.015348     -1.739367      6.289878
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.345266028376
  N      -2.883584     -3.723935      2.630851
  C      -2.619973     -4.648206      1.533839
  C      -2.282593     -6.024806      2.090406
  N      -3.240779     -6.370887      3.167884
  C      -4.523787     -6.884492      2.641662
  C      -5.623073     -6.691600      3.672490
  N      -5.537220     -5.348017      4.236757
  Mo     -3.753761     -4.474190      4.246127
  N      -2.402002     -5.178560      5.488438
  C      -1.734788     -6.424284      5.112040
  C      -2.646510     -7.240994      4.207914
  H      -1.488980     -7.044631      5.988968
  H      -0.770676     -6.222271      4.601274
  H      -3.474950     -7.639196      4.809784
  H      -2.109158     -8.091825      3.750537
  H      -6.590909     -6.868074      3.172532
  H      -5.546156     -7.465477      4.460855
  H      -4.762261     -6.293393      1.747042
  H      -4.432747     -7.944447      2.340580
  H      -1.782840     -4.314146      0.902030
  H      -3.495916     -4.711896      0.864238
  H      -1.280761     -5.992783      2.541233
  H      -2.283488     -6.805588      1.308123
  C       0.268879     -3.224278      2.869166
  N      -0.876974     -2.591554      3.531167
  C      -2.130379     -2.464029      2.756873
  C      -1.895447     -1.712140      1.433817
  C      -3.184414     -1.376940      0.726692
  C      -4.174838     -0.626067      1.373706
  C      -5.351362     -0.321872      0.739913
  C      -5.563555     -0.757718     -0.562208
  C      -4.587932     -1.501578     -1.222716
  C      -3.414013     -1.811679     -0.579093
  C      -8.050745     -6.856637      5.869408
  N      -7.171366     -5.698586      6.088731
  C      -6.730113     -4.870576      4.960699
  C      -7.878675     -4.580029      3.971557
  C      -9.131038     -3.933233      4.538155
  C     -10.363532     -4.138174      3.907684
  C     -11.537380     -3.521736      4.369994
  C     -11.493663     -2.692994      5.492643
  C     -10.275874     -2.482364      6.132823
  C      -9.105364     -3.094750      5.657238
  C      -3.359762     -6.318901      7.999411
  N      -3.014923     -4.911888      7.871065
  C      -2.084274     -4.572539      6.788970
  C      -0.621585     -4.815948      7.233275
  C      -0.187449     -3.806086      8.256131
  C      -0.061064     -4.137636      9.612708
  C       0.286454     -3.172016     10.555863
  C       0.512571     -1.850871     10.150296
  C       0.394982     -1.511042      8.793451
  C       0.049161     -2.478555      7.860868
  H       0.052506     -4.243799      2.444738
  H       1.092759     -3.319864      3.618949
  H       0.659362     -2.579911      2.023441
  H      -1.144588     -3.160276      4.351877
  H      -2.772296     -1.828049      3.380476
  H      -1.239316     -2.275602      0.752044
  H      -1.349649     -0.790576      1.698588
  H      -4.022624     -0.283202      2.396807
  H      -6.112751      0.259971      1.269192
  H      -6.488715     -0.516143     -1.059987
  H      -4.738617     -1.840452     -2.242796
  H      -2.650678     -2.397473     -1.100383
  H      -8.261593     -7.321454      6.845626
  H      -9.006616     -6.517605      5.463497
  H      -7.668374     -7.657804      5.203898
  H      -6.365196     -5.920671      6.680178
  H      -6.405134     -3.910770      5.387505
  H      -7.435103     -3.916440      3.190931
  H      -8.174698     -5.495009      3.452402
  H     -10.405510     -4.789348      3.029560
  H     -12.487851     -3.695099      3.850609
  H     -12.407309     -2.212879      5.864613
  H     -10.232438     -1.838702      7.015674
  H      -8.168629     -2.928026      6.181036
  H      -2.447657     -6.935043      8.139094
  H      -3.899764     -6.733442      7.126361
  H      -3.986559     -6.450094      8.882181
  H      -3.850234     -4.387321      7.749242
  H      -2.195211     -3.481082      6.654451
  H       0.022057     -4.732409      6.348296
  H      -0.500377     -5.833892      7.632748
  H      -0.250862     -5.166614      9.937140
  H       0.373810     -3.446178     11.618762
  H       0.778027     -1.091903     10.889723
  H       0.568784     -0.481565      8.462400
  H      -0.048564     -2.201153      6.801421
  N      -4.106590     -2.954331      5.116163
  N      -4.211205     -1.838014      5.635095
  H      -4.983631     -1.795700      6.291235
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.349965305739
  N      -2.874714     -3.724653      2.627446
  C      -2.602672     -4.648938      1.532042
  C      -2.271098     -6.026746      2.094289
  N      -3.238484     -6.372050      3.162836
  C      -4.517803     -6.885122      2.627197
  C      -5.623093     -6.691973      3.652049
  N      -5.540547     -5.347843      4.215835
  Mo     -3.757499     -4.473590      4.232561
  N      -2.415032     -5.178300      5.487690
  C      -1.747206     -6.425383      5.117937
  C      -2.652877     -7.242126      4.208609
  H      -1.507661     -7.046221      5.997005
  H      -0.780365     -6.225154      4.613528
  H      -3.485392     -7.639638      4.805682
  H      -2.112040     -8.094512      3.756926
  H      -6.589289     -6.869939      3.146858
  H      -5.549079     -7.466006      4.441650
  H      -4.751329     -6.294116      1.729830
  H      -4.425100     -7.946025      2.327321
  H      -1.758660     -4.317155      0.908416
  H      -3.472391     -4.710642      0.852668
  H      -1.274700     -5.993335      2.555372
  H      -2.263048     -6.808668      1.312997
  C       0.260742     -3.252350      2.896600
  N      -0.878670     -2.612461      3.545695
  C      -2.119730     -2.472636      2.763951
  C      -1.880366     -1.719559      1.446460
  C      -3.172874     -1.375301      0.747108
  C      -4.160715     -0.623490      1.403743
  C      -5.366057     -0.318756      0.772619
  C      -5.607906     -0.756615     -0.537550
  C      -4.630735     -1.497407     -1.205165
  C      -3.425838     -1.804787     -0.564315
  C      -8.034818     -6.851609      5.852871
  N      -7.167487     -5.696055      6.065875
  C      -6.734773     -4.872098      4.939729
  C      -7.882108     -4.587039      3.957017
  C      -9.123628     -3.946926      4.535329
  C     -10.356914     -4.144314      3.902241
  C     -11.519764     -3.523789      4.367259
  C     -11.467503     -2.695975      5.491525
  C     -10.246672     -2.497968      6.138848
  C      -9.087292     -3.115328      5.663010
  C      -3.386172     -6.312241      7.998841
  N      -3.026938     -4.900982      7.872180
  C      -2.097576     -4.569759      6.789578
  C      -0.638079     -4.815938      7.238305
  C      -0.200535     -3.797373      8.254472
  C      -0.069682     -4.119055      9.613098
  C       0.298669     -3.148526     10.544164
  C       0.539710     -1.834842     10.127848
  C       0.412864     -1.501678      8.773874
  C       0.047180     -2.474473      7.849312
  H       0.061654     -4.247102      2.456167
  H       1.056148     -3.377193      3.636246
  H       0.655788     -2.611997      2.105394
  H      -1.148446     -3.177408      4.359292
  H      -2.759203     -1.830444      3.384713
  H      -1.230614     -2.286181      0.762330
  H      -1.331351     -0.801556      1.711591
  H      -3.988881     -0.283767      2.427442
  H      -6.122900      0.262138      1.305551
  H      -6.552149     -0.517594     -1.031430
  H      -4.804409     -1.837273     -2.229122
  H      -2.665594     -2.389071     -1.091750
  H      -8.252890     -7.302239      6.836112
  H      -8.996613     -6.526410      5.433067
  H      -7.634549     -7.651110      5.190911
  H      -6.366443     -5.919794      6.652421
  H      -6.415645     -3.909424      5.367509
  H      -7.454227     -3.920484      3.184406
  H      -8.174501     -5.506224      3.428500
  H     -10.405035     -4.792483      3.021648
  H     -12.469497     -3.690241      3.849834
  H     -12.373261     -2.210983      5.862938
  H     -10.194739     -1.858181      7.023125
  H      -8.147306     -2.959309      6.191171
  H      -2.486236     -6.922155      8.147185
  H      -3.922619     -6.724852      7.119870
  H      -4.018868     -6.450083      8.881121
  H      -3.871376     -4.340987      7.743585
  H      -2.202828     -3.484041      6.651536
  H       0.007598     -4.742504      6.350440
  H      -0.520405     -5.831016      7.644705
  H      -0.266847     -5.142728      9.946141
  H       0.393909     -3.417610     11.600703
  H       0.824152     -1.074352     10.854360
  H       0.598516     -0.478217      8.436005
  H      -0.053364     -2.202971      6.792190
  N      -4.111687     -2.942920      5.102235
  N      -4.210612     -1.812996      5.618381
  H      -4.982538     -1.764812      6.298886
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.346308867760
  N      -2.873400     -3.731891      2.618596
  C      -2.605920     -4.659419      1.518933
  C      -2.277545     -6.041951      2.081147
  N      -3.247725     -6.384139      3.148189
  C      -4.526575     -6.888809      2.609999
  C      -5.632985     -6.690395      3.634375
  N      -5.549319     -5.348447      4.195698
  Mo     -3.760987     -4.484359      4.219504
  N      -2.420145     -5.201489      5.478579
  C      -1.759272     -6.449204      5.106998
  C      -2.669875     -7.258744      4.193507
  H      -1.522863     -7.072442      5.985389
  H      -0.791785     -6.254337      4.603179
  H      -3.506640     -7.652346      4.788862
  H      -2.132887     -8.113358      3.740451
  H      -6.597695     -6.863514      3.128092
  H      -5.564979     -7.463625      4.423045
  H      -4.756235     -6.295487      1.712938
  H      -4.436962     -7.949468      2.308268
  H      -1.763278     -4.329872      0.889257
  H      -3.482212     -4.718658      0.839672
  H      -1.280941     -6.013411      2.544408
  H      -2.271683     -6.824533      1.297585
  C       0.277319     -3.252827      2.914306
  N      -0.877401     -2.615225      3.556672
  C      -2.116814     -2.477874      2.763049
  C      -1.861271     -1.713388      1.453717
  C      -3.141474     -1.367939      0.735610
  C      -4.147688     -0.622988      1.376285
  C      -5.345135     -0.312178      0.727341
  C      -5.553659     -0.730236     -0.583108
  C      -4.557111     -1.464584     -1.234353
  C      -3.361083     -1.779319     -0.575483
  C      -8.044897     -6.780546      5.878367
  N      -7.170214     -5.655532      6.045655
  C      -6.745424     -4.855531      4.912062
  C      -7.900653     -4.568689      3.941329
  C      -9.140622     -3.959495      4.545013
  C     -10.389290     -4.173084      3.925607
  C     -11.547518     -3.590643      4.426443
  C     -11.487408     -2.772092      5.555372
  C     -10.254435     -2.557983      6.185903
  C      -9.094180     -3.148046      5.690820
  C      -3.386639     -6.293296      8.027474
  N      -3.029007     -4.907287      7.867465
  C      -2.095417     -4.585315      6.779795
  C      -0.633299     -4.830827      7.227857
  C      -0.201168     -3.802561      8.247861
  C      -0.050167     -4.114696      9.601096
  C       0.313060     -3.134138     10.541224
  C       0.529965     -1.825027     10.138630
  C       0.383671     -1.499193      8.792300
  C       0.021612     -2.482254      7.854920
  H       0.075775     -4.276080      2.495417
  H       1.093720     -3.349767      3.675124
  H       0.671093     -2.604782      2.079976
  H      -1.151501     -3.186579      4.367199
  H      -2.764912     -1.835538      3.375326
  H      -1.199286     -2.277955      0.782808
  H      -1.317552     -0.794764      1.729273
  H      -3.992732     -0.284607      2.404999
  H      -6.112114      0.263850      1.246410
  H      -6.489692     -0.488342     -1.089055
  H      -4.712485     -1.800104     -2.260751
  H      -2.589118     -2.357418     -1.086171
  H      -8.258988     -7.196633      6.859553
  H      -9.009330     -6.437972      5.450217
  H      -7.653672     -7.596060      5.257481
  H      -6.355440     -5.890966      6.632327
  H      -6.427316     -3.890822      5.321931
  H      -7.502785     -3.872803      3.193838
  H      -8.181378     -5.491176      3.385942
  H     -10.444522     -4.817133      3.046106
  H     -12.498793     -3.782874      3.944338
  H     -12.391794     -2.316750      5.951299
  H     -10.195856     -1.930510      7.075513
  H      -8.145975     -2.986282      6.213984
  H      -2.470475     -6.899186      8.166643
  H      -3.946488     -6.708383      7.164459
  H      -4.011046     -6.412364      8.943189
  H      -3.882879     -4.349399      7.727487
  H      -2.197812     -3.502529      6.639852
  H       0.019062     -4.757241      6.333903
  H      -0.515127     -5.847723      7.635297
  H      -0.228591     -5.134643      9.926749
  H       0.420287     -3.397387     11.588958
  H       0.809678     -1.058238     10.869436
  H       0.550795     -0.478802      8.467807
  H      -0.095456     -2.217000      6.806558
  N      -4.113575     -2.942173      5.089563
  N      -4.203117     -1.792273      5.604671
  H      -5.013961     -1.681939      6.273120
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350318579300
  N      -2.869341     -3.721767      2.627427
  C      -2.599947     -4.646335      1.529357
  C      -2.273385     -6.027685      2.088894
  N      -3.243426     -6.371513      3.155177
  C      -4.523002     -6.878443      2.617113
  C      -5.629539     -6.682613      3.640581
  N      -5.545661     -5.339657      4.205013
  Mo     -3.759599     -4.472023      4.228263
  N      -2.422771     -5.185694      5.485556
  C      -1.756944     -6.432993      5.113684
  C      -2.663243     -7.245163      4.200438
  H      -1.519620     -7.056073      5.991836
  H      -0.789513     -6.234021      4.610935
  H      -3.498317     -7.641038      4.794678
  H      -2.124041     -8.098303      3.748282
  H      -6.594091     -6.856823      3.133634
  H      -5.559815     -7.457003      4.428704
  H      -4.753011     -6.285150      1.720911
  H      -4.433229     -7.938806      2.314863
  H      -1.755627     -4.316558      0.904212
  H      -3.471787     -4.704185      0.849627
  H      -1.277311     -5.999522      2.551965
  H      -2.267035     -6.808534      1.305228
  C       0.268950     -3.244868      2.919855
  N      -0.878074     -2.603292      3.558604
  C      -2.115277     -2.467414      2.767322
  C      -1.865661     -1.715579      1.451072
  C      -3.152306     -1.374788      0.739142
  C      -4.149358     -0.623569      1.383068
  C      -5.346944     -0.318336      0.740367
  C      -5.568945     -0.752328     -0.567123
  C      -4.584788     -1.496327     -1.223131
  C      -3.389892     -1.806389     -0.572251
  C      -8.044596     -6.816101      5.867544
  N      -7.168250     -5.667394      6.061042
  C      -6.740760     -4.854148      4.925717
  C      -7.894723     -4.574248      3.950460
  C      -9.139195     -3.952590      4.541538
  C     -10.381198     -4.170451      3.921598
  C     -11.546218     -3.575191      4.407006
  C     -11.492066     -2.746384      5.530629
  C     -10.264756     -2.526039      6.161289
  C      -9.100843     -3.123407      5.672761
  C      -3.387762     -6.311275      8.009149
  N      -3.032910     -4.903989      7.869511
  C      -2.100305     -4.574288      6.786299
  C      -0.640325     -4.822365      7.234785
  C      -0.199139     -3.801786      8.249382
  C      -0.051637     -4.123214      9.602604
  C       0.320347     -3.151841     10.535434
  C       0.549829     -1.839113     10.125184
  C       0.408048     -1.505912      8.776295
  C       0.038109     -2.479620      7.848827
  H       0.074708     -4.245497      2.487196
  H       1.063555     -3.364895      3.667910
  H       0.666628     -2.603768      2.122236
  H      -1.149762     -3.168466      4.370076
  H      -2.760705     -1.823894      3.379913
  H      -1.210029     -2.284589      0.776584
  H      -1.317849     -0.795663      1.715784
  H      -3.987910     -0.278833      2.407667
  H      -6.109327      0.263373      1.263041
  H      -6.505243     -0.511700     -1.068072
  H      -4.746952     -1.839768     -2.246170
  H      -2.624942     -2.393432     -1.089021
  H      -8.256496     -7.257850      6.849362
  H      -9.004350     -6.481815      5.449983
  H      -7.656218     -7.624576      5.222078
  H      -6.359034     -5.896395      6.644935
  H      -6.420821     -3.888471      5.340045
  H      -7.483964     -3.897940      3.186513
  H      -8.176735     -5.494871      3.417098
  H     -10.431338     -4.821675      3.044223
  H     -12.499286     -3.763828      3.909546
  H     -12.400411     -2.281027      5.916545
  H     -10.211683     -1.886194      7.044424
  H      -8.156812     -2.952739      6.191155
  H      -2.482704     -6.918518      8.155798
  H      -3.931457     -6.729111      7.134424
  H      -4.015558     -6.443318      8.904175
  H      -3.877336     -4.351940      7.732433
  H      -2.204315     -3.489115      6.647541
  H       0.006833     -4.753559      6.346671
  H      -0.525946     -5.835927      7.643224
  H      -0.239882     -5.146111      9.932554
  H       0.426338     -3.421177     11.587149
  H       0.836573     -1.078199     10.852694
  H       0.585463     -0.483250      8.443164
  H      -0.074262     -2.207807      6.796854
  N      -4.114897     -2.937449      5.094855
  N      -4.212396     -1.801469      5.606392
  H      -5.002199     -1.730425      6.275341
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.349288434578
  N      -2.870587     -3.735241      2.631178
  C      -2.598809     -4.658950      1.536019
  C      -2.267285     -6.036957      2.099338
  N      -3.235759     -6.382424      3.166696
  C      -4.514656     -6.896839      2.629806
  C      -5.620067     -6.707527      3.656107
  N      -5.537616     -5.363204      4.218745
  Mo     -3.755812     -4.484221      4.234224
  N      -2.411508     -5.188259      5.490371
  C      -1.745164     -6.435712      5.122957
  C      -2.650924     -7.252173      4.213432
  H      -1.508093     -7.056719      6.002982
  H      -0.777153     -6.237491      4.620186
  H      -3.483974     -7.648434      4.811332
  H      -2.110763     -8.105081      3.762717
  H      -6.588043     -6.887844      3.152173
  H      -5.542985     -7.481970      4.446749
  H      -4.749996     -6.303525      1.733218
  H      -4.419990     -7.957308      2.328220
  H      -1.753887     -4.327089      0.913834
  H      -3.468125     -4.719796      0.855948
  H      -1.271504     -6.001461      2.562480
  H      -2.256694     -6.819161      1.318170
  C       0.262443     -3.269761      2.876492
  N      -0.867945     -2.619997      3.536338
  C      -2.115674     -2.483135      2.765702
  C      -1.888186     -1.722668      1.451665
  C      -3.184351     -1.372817      0.765992
  C      -4.174618     -0.643561      1.440548
  C      -5.388797     -0.340692      0.819075
  C      -5.637680     -0.754967     -0.501013
  C      -4.653351     -1.465546     -1.184383
  C      -3.438254     -1.771751     -0.551191
  C      -8.029486     -6.857841      5.838560
  N      -7.171576     -5.703435      6.058721
  C      -6.732087     -4.882664      4.938080
  C      -7.875401     -4.583924      3.949833
  C      -9.112185     -3.936803      4.525626
  C     -10.343206     -4.122300      3.890522
  C     -11.502786     -3.488577      4.347060
  C     -11.448715     -2.660455      5.466287
  C     -10.228869     -2.476060      6.118299
  C      -9.073075     -3.105134      5.649113
  C      -3.377926     -6.322016      8.006335
  N      -3.019858     -4.917112      7.878738
  C      -2.096239     -4.580733      6.792223
  C      -0.628387     -4.814221      7.229814
  C      -0.199308     -3.789161      8.244543
  C      -0.073127     -4.105743      9.606440
  C       0.283900     -3.126654     10.535657
  C       0.513050     -1.808286     10.116781
  C       0.387660     -1.479700      8.761145
  C       0.038307     -2.462679      7.835248
  H       0.045156     -4.285942      2.454085
  H       1.077000     -3.370093      3.618053
  H       0.652566     -2.637205      2.050927
  H      -1.133994     -3.176234      4.363754
  H      -2.750697     -1.842608      3.394572
  H      -1.242170     -2.284143      0.757002
  H      -1.340733     -0.808524      1.722645
  H      -4.002366     -0.328236      2.468277
  H      -6.149911      0.217867      1.365487
  H      -6.592015     -0.520095     -0.989634
  H      -4.829535     -1.781857     -2.214231
  H      -2.673132     -2.332313     -1.091599
  H      -8.263548     -7.298461      6.826402
  H      -8.991706     -6.545578      5.404458
  H      -7.605743     -7.655367      5.179682
  H      -6.379553     -5.925787      6.649918
  H      -6.406521     -3.922378      5.368769
  H      -7.438963     -3.911640      3.181696
  H      -8.174585     -5.498805      3.414080
  H     -10.392389     -4.770139      3.013171
  H     -12.451819     -3.644211      3.825471
  H     -12.351908     -2.165368      5.831242
  H     -10.175083     -1.836603      6.999508
  H      -8.133095     -2.958495      6.180065
  H      -2.475071     -6.926865      8.153718
  H      -3.918265     -6.731963      7.135133
  H      -4.011644     -6.459280      8.884144
  H      -3.875036     -4.352714      7.756675
  H      -2.212103     -3.494079      6.656811
  H       0.013611     -4.731236      6.333538
  H      -0.495765     -5.832350      7.636802
  H      -0.261412     -5.133070      9.941254
  H       0.379157     -3.392471     11.592727
  H       0.787526     -1.040679     10.842456
  H       0.563494     -0.452471      8.422308
  H      -0.061046     -2.195829      6.775119
  N      -4.108283     -2.955477      5.109034
  N      -4.204823     -1.828168      5.631170
  H      -4.972092     -1.779397      6.316853
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350409328292
  N      -2.871595     -3.726955      2.631185
  C      -2.592456     -4.650430      1.536214
  C      -2.265638     -6.029765      2.099055
  N      -3.238737     -6.374869      3.162260
  C      -4.516010     -6.884776      2.620160
  C      -5.624635     -6.695031      3.641758
  N      -5.543829     -5.353767      4.211449
  Mo     -3.761096     -4.476401      4.233058
  N      -2.424631     -5.187509      5.493107
  C      -1.756601     -6.434055      5.123977
  C      -2.659544     -7.248399      4.208983
  H      -1.519611     -7.055303      6.003540
  H      -0.788688     -6.233039      4.622786
  H      -3.495307     -7.646781      4.801013
  H      -2.117611     -8.099843      3.757533
  H      -6.589067     -6.869417      3.132440
  H      -5.553514     -7.472459      4.427762
  H      -4.746065     -6.290805      1.723925
  H      -4.422390     -7.944748      2.317120
  H      -1.744075     -4.318209      0.919056
  H      -3.457469     -4.710848      0.850013
  H      -1.271479     -5.998766      2.565472
  H      -2.255527     -6.811290      1.317196
  C       0.267649     -3.246347      2.899590
  N      -0.875083     -2.609516      3.549660
  C      -2.120200     -2.471040      2.769371
  C      -1.881153     -1.711716      1.453397
  C      -3.174355     -1.369402      0.749568
  C      -4.183723     -0.654819      1.414267
  C      -5.387617     -0.349659      0.779721
  C      -5.603754     -0.742634     -0.541542
  C      -4.605243     -1.445476     -1.217830
  C      -3.403607     -1.758202     -0.573161
  C      -8.027593     -6.846351      5.873491
  N      -7.165698     -5.691701      6.068105
  C      -6.740096     -4.877945      4.933672
  C      -7.895266     -4.598935      3.952987
  C      -9.134083     -3.953592      4.531351
  C     -10.373141     -4.163652      3.909571
  C     -11.533232     -3.538712      4.374050
  C     -11.474598     -2.689562      5.481435
  C     -10.248610     -2.478400      6.116628
  C      -9.090761     -3.103877      5.646139
  C      -3.388787     -6.318464      8.017381
  N      -3.036005     -4.909620      7.882735
  C      -2.105981     -4.577792      6.795817
  C      -0.642598     -4.825167      7.239257
  C      -0.195385     -3.801170      8.246836
  C      -0.076561     -4.107297      9.608953
  C       0.300353     -3.131890     10.533307
  C       0.560327     -1.829123     10.107481
  C       0.444712     -1.510637      8.750869
  C       0.071551     -2.488913      7.831434
  H       0.066324     -4.243679      2.461789
  H       1.069939     -3.365938      3.642718
  H       0.661839     -2.605764      2.100250
  H      -1.143967     -3.172208      4.366852
  H      -2.764282     -1.833929      3.392028
  H      -1.224002     -2.272177      0.769319
  H      -1.337495     -0.792848      1.724253
  H      -4.028353     -0.344497      2.449088
  H      -6.161602      0.199637      1.319844
  H      -6.545776     -0.501282     -1.037934
  H      -4.761550     -1.753002     -2.251314
  H      -2.626797     -2.311912     -1.106400
  H      -8.236688     -7.287614      6.858640
  H      -8.995373     -6.525415      5.456671
  H      -7.625220     -7.648326      5.222957
  H      -6.355864     -5.910230      6.655279
  H      -6.422953     -3.911841      5.351184
  H      -7.474035     -3.933282      3.175116
  H      -8.192777     -5.522602      3.431353
  H     -10.426301     -4.828365      3.042672
  H     -12.485058     -3.719184      3.871481
  H     -12.378290     -2.199857      5.850878
  H     -10.191452     -1.822535      6.987809
  H      -8.146753     -2.937913      6.165976
  H      -2.484270     -6.923829      8.176211
  H      -3.917623     -6.737062      7.135027
  H      -4.029354     -6.452040      8.901045
  H      -3.882481     -4.355100      7.746953
  H      -2.210942     -3.491530      6.659645
  H       0.000249     -4.761109      6.346528
  H      -0.525875     -5.837908      7.652397
  H      -0.288580     -5.122525      9.948985
  H       0.386663     -3.389354     11.591577
  H       0.851256     -1.064945     10.828384
  H       0.644542     -0.495156      8.406693
  H      -0.021048     -2.229057      6.772317
  N      -4.117075     -2.946435      5.104346
  N      -4.214604     -1.816053      5.626657
  H      -5.001874     -1.762097      6.295800
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.349792210699
  N      -2.859205     -3.716398      2.627656
  C      -2.600587     -4.639123      1.524384
  C      -2.276981     -6.023607      2.078462
  N      -3.246751     -6.367053      3.146284
  C      -4.529260     -6.866720      2.606682
  C      -5.636491     -6.667705      3.629661
  N      -5.545888     -5.326020      4.196706
  Mo     -3.755821     -4.468015      4.224746
  N      -2.423566     -5.191313      5.480872
  C      -1.762271     -6.441056      5.107350
  C      -2.669602     -7.245477      4.189113
  H      -1.533408     -7.068688      5.983834
  H      -0.790967     -6.246177      4.609830
  H      -3.506836     -7.639736      4.781790
  H      -2.132821     -8.099585      3.735097
  H      -6.601020     -6.836636      3.121665
  H      -5.571793     -7.443517      4.416479
  H      -4.756314     -6.268723      1.712713
  H      -4.444529     -7.926116      2.300090
  H      -1.757789     -4.311706      0.893864
  H      -3.477969     -4.690267      0.849709
  H      -1.279461     -5.998533      2.539680
  H      -2.272529     -6.801716      1.291650
  C       0.277105     -3.268401      2.915753
  N      -0.860574     -2.607123      3.555036
  C      -2.096179     -2.468811      2.770191
  C      -1.850318     -1.721682      1.457263
  C      -3.134957     -1.379637      0.755103
  C      -4.116131     -0.604169      1.398312
  C      -5.314949     -0.301960      0.763689
  C      -5.557094     -0.769364     -0.533788
  C      -4.590636     -1.541218     -1.189478
  C      -3.392763     -1.843581     -0.547123
  C      -8.048998     -6.803181      5.838328
  N      -7.169015     -5.652256      6.046944
  C      -6.737553     -4.835931      4.918278
  C      -7.883026     -4.555237      3.950818
  C      -9.126467     -3.949146      4.553414
  C     -10.369666     -4.173403      3.938006
  C     -11.535805     -3.592228      4.432921
  C     -11.481427     -2.773094      5.563225
  C     -10.252637     -2.546950      6.189900
  C      -9.088514     -3.127456      5.689003
  C      -3.387282     -6.325230      7.997714
  N      -3.031175     -4.921301      7.860506
  C      -2.101333     -4.584884      6.783794
  C      -0.642309     -4.821866      7.232566
  C      -0.212142     -3.793313      8.242437
  C      -0.063526     -4.107617      9.596137
  C       0.293256     -3.124911     10.524568
  C       0.504300     -1.808097     10.109624
  C       0.361537     -1.482517      8.759609
  C       0.009070     -2.468128      7.835902
  H       0.074677     -4.275441      2.491705
  H       1.070135     -3.389567      3.660984
  H       0.678619     -2.632501      2.111958
  H      -1.131809     -3.161647      4.374916
  H      -2.731429     -1.820079      3.385079
  H      -1.206754     -2.298289      0.783496
  H      -1.294372     -0.802447      1.714081
  H      -3.940935     -0.236294      2.414145
  H      -6.067221      0.295734      1.284366
  H      -6.496311     -0.534911     -1.028226
  H      -4.772298     -1.916768     -2.206291
  H      -2.644403     -2.456968     -1.062721
  H      -8.263215     -7.259350      6.813639
  H      -9.002127     -6.462405      5.421272
  H      -7.670445     -7.606720      5.183711
  H      -6.369544     -5.884557      6.630895
  H      -6.417442     -3.872805      5.338058
  H      -7.479196     -3.876146      3.198483
  H      -8.153889     -5.470978      3.409348
  H     -10.419758     -4.818039      3.055896
  H     -12.490943     -3.783580      3.936917
  H     -12.390971     -2.319736      5.957265
  H     -10.200040     -1.914072      7.077610
  H      -8.143353     -2.951284      6.202395
  H      -2.480101     -6.931129      8.139897
  H      -3.936092     -6.739432      7.130580
  H      -4.014159     -6.461212      8.888814
  H      -3.882140     -4.376511      7.727687
  H      -2.212258     -3.500959      6.647905
  H       0.002451     -4.749999      6.346072
  H      -0.521383     -5.831586      7.644492
  H      -0.237712     -5.133558      9.929859
  H       0.400801     -3.388651     11.576395
  H       0.777548     -1.037968     10.833978
  H       0.524699     -0.457113      8.422656
  H      -0.105447     -2.202269      6.784165
  N      -4.105417     -2.934114      5.098070
  N      -4.197717     -1.797903      5.616807
  H      -4.990595     -1.716207      6.283353
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350586874877
  N      -2.862528     -3.717403      2.636293
  C      -2.592372     -4.636947      1.534981
  C      -2.272750     -6.021288      2.090233
  N      -3.247364     -6.365424      3.151807
  C      -4.525827     -6.866735      2.606670
  C      -5.635102     -6.675313      3.627600
  N      -5.550914     -5.335304      4.199469
  Mo     -3.763698     -4.468050      4.229976
  N      -2.433282     -5.189714      5.489785
  C      -1.767959     -6.436308      5.114961
  C      -2.672667     -7.243653      4.196085
  H      -1.534147     -7.063257      5.991290
  H      -0.798613     -6.236523      4.615736
  H      -3.510338     -7.639741      4.786547
  H      -2.133268     -8.096364      3.743228
  H      -6.598451     -6.846276      3.117002
  H      -5.567769     -7.453954      4.412035
  H      -4.752013     -6.266915      1.713792
  H      -4.437199     -7.925332      2.297820
  H      -1.743689     -4.307841      0.915517
  H      -3.461177     -4.687883      0.851216
  H      -1.278132     -5.997877      2.556537
  H      -2.265966     -6.798935      1.303631
  C       0.269901     -3.241300      2.929280
  N      -0.873730     -2.596383      3.565990
  C      -2.110877     -2.462745      2.776786
  C      -1.865226     -1.711795      1.459873
  C      -3.150563     -1.372299      0.750126
  C      -4.148281     -0.624571      1.395431
  C      -5.345327     -0.323419      0.751331
  C      -5.570881     -0.765141     -0.560365
  C      -4.583061     -1.502041     -1.215580
  C      -3.385445     -1.802602     -0.562150
  C      -8.028472     -6.822160      5.873895
  N      -7.166565     -5.666262      6.062189
  C      -6.745571     -4.856730      4.923264
  C      -7.903134     -4.585176      3.947011
  C      -9.145235     -3.956197      4.534499
  C     -10.391039     -4.190849      3.932222
  C     -11.552241     -3.590248      4.417034
  C     -11.488107     -2.740951      5.524957
  C     -10.256282     -2.503163      6.137702
  C      -9.097800     -3.104462      5.647637
  C      -3.383165     -6.315746      8.020592
  N      -3.034532     -4.908200      7.874858
  C      -2.106241     -4.580774      6.789689
  C      -0.645590     -4.831750      7.233103
  C      -0.200922     -3.807817      8.242927
  C      -0.056562     -4.122426      9.599191
  C       0.317682     -3.146957     10.526492
  C       0.553809     -1.837273     10.106570
  C       0.416227     -1.511633      8.753869
  C       0.043061     -2.488849      7.833206
  H       0.071947     -4.246388      2.502053
  H       1.066195     -3.354817      3.678674
  H       0.666858     -2.604466      2.125081
  H      -1.141847     -3.154572      4.382246
  H      -2.755619     -1.819400      3.390483
  H      -1.211475     -2.281682      0.785211
  H      -1.317380     -0.791093      1.720762
  H      -3.988551     -0.279682      2.420586
  H      -6.108540      0.255942      1.275084
  H      -6.508828     -0.530328     -1.063115
  H      -4.742842     -1.844885     -2.238627
  H      -2.617817     -2.384850     -1.077836
  H      -8.242838     -7.252551      6.862004
  H      -8.993223     -6.505491      5.448612
  H      -7.622160     -7.630266      5.231801
  H      -6.357268     -5.886490      6.644035
  H      -6.430128     -3.887744      5.336918
  H      -7.491419     -3.914925      3.174391
  H      -8.189173     -5.510402      3.423214
  H     -10.448442     -4.858462      3.067692
  H     -12.509734     -3.790639      3.931439
  H     -12.392528     -2.271952      5.911450
  H     -10.194508     -1.846985      7.009186
  H      -8.147702     -2.920226      6.153150
  H      -2.477054     -6.916981      8.178228
  H      -3.919343     -6.743335      7.145352
  H      -4.015827     -6.445115      8.909418
  H      -3.880942     -4.361276      7.736138
  H      -2.210302     -3.496231      6.650522
  H      -0.000507     -4.765905      6.340638
  H      -0.531214     -5.846277      7.644495
  H      -0.249477     -5.143040      9.935957
  H       0.420995     -3.410440     11.581314
  H       0.842753     -1.073186     10.829379
  H       0.599393     -0.491753      8.412750
  H      -0.064534     -2.223313      6.777164
  N      -4.120244     -2.934733      5.098020
  N      -4.216621     -1.799476      5.609293
  H      -5.002279     -1.733669      6.279679
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350293160931
  N      -2.863655     -3.724753      2.631430
  C      -2.586710     -4.645591      1.532875
  C      -2.267952     -6.029025      2.090664
  N      -3.242450     -6.373841      3.153876
  C      -4.521998     -6.881495      2.612076
  C      -5.629221     -6.692150      3.636878
  N      -5.545285     -5.351978      4.209710
  Mo     -3.762288     -4.475697      4.229265
  N      -2.434301     -5.195592      5.491508
  C      -1.763111     -6.439406      5.117723
  C      -2.664096     -7.251392      4.198482
  H      -1.524385     -7.063101      5.994730
  H      -0.795689     -6.233320      4.617601
  H      -3.500776     -7.653075      4.787057
  H      -2.120775     -8.100329      3.744483
  H      -6.595580     -6.863566      3.128780
  H      -5.557485     -7.472006      4.421185
  H      -4.752510     -6.286436      1.715606
  H      -4.429980     -7.941512      2.308301
  H      -1.734910     -4.314035      0.919240
  H      -3.450387     -4.699595      0.843715
  H      -1.273023     -6.006655      2.556194
  H      -2.264418     -6.807287      1.305800
  C       0.277057     -3.261355      2.913276
  N      -0.864164     -2.606303      3.553672
  C      -2.110186     -2.469142      2.772920
  C      -1.866898     -1.705808      1.458511
  C      -3.155342     -1.359660      0.747455
  C      -4.176106     -0.659342      1.408873
  C      -5.376953     -0.356572      0.763424
  C      -5.573713     -0.730375     -0.562517
  C      -4.565472     -1.420510     -1.236430
  C      -3.369296     -1.735222     -0.582544
  C      -8.019251     -6.855059      5.878983
  N      -7.159442     -5.687448      6.074516
  C      -6.739104     -4.872197      4.933988
  C      -7.899389     -4.596970      3.963474
  C      -9.135749     -3.956869      4.554801
  C     -10.379733     -4.173284      3.948332
  C     -11.541205     -3.546561      4.417171
  C     -11.479048     -2.692021      5.516715
  C     -10.246683     -2.478881      6.143027
  C      -9.086675     -3.104757      5.666680
  C      -3.388454     -6.355113      8.010327
  N      -3.048453     -4.942174      7.885208
  C      -2.122130     -4.591119      6.797306
  C      -0.655189     -4.825244      7.237693
  C      -0.212711     -3.791518      8.237523
  C      -0.116291     -4.081123      9.605292
  C       0.258124     -3.096876     10.520832
  C       0.536771     -1.801776     10.080666
  C       0.441120     -1.498902      8.719735
  C       0.072334     -2.486725      7.807904
  H       0.066960     -4.263983      2.488877
  H       1.077820     -3.377908      3.660892
  H       0.679635     -2.634713      2.103542
  H      -1.136779     -3.154080      4.381151
  H      -2.755568     -1.836064      3.399150
  H      -1.206571     -2.266161      0.774486
  H      -1.324320     -0.789829      1.734266
  H      -4.036471     -0.364248      2.447476
  H      -6.159937      0.180429      1.300442
  H      -6.513800     -0.490893     -1.067498
  H      -4.711885     -1.719730     -2.277163
  H      -2.585472     -2.279999     -1.114398
  H      -8.212044     -7.313609      6.859410
  H      -8.986489     -6.534593      5.476521
  H      -7.631486     -7.652334      5.219433
  H      -6.343162     -5.898555      6.658046
  H      -6.418635     -3.905265      5.345834
  H      -7.487156     -3.931916      3.184671
  H      -8.196531     -5.519119      3.443300
  H     -10.436400     -4.841121      3.085833
  H     -12.497062     -3.729655      3.923551
  H     -12.384841     -2.200372      5.888779
  H     -10.187539     -1.820033      7.009939
  H      -8.139286     -2.935309      6.177944
  H      -2.479123     -6.953570      8.166543
  H      -3.911621     -6.770928      7.127699
  H      -4.029765     -6.497494      8.890621
  H      -3.908262     -4.388700      7.750145
  H      -2.238028     -3.502428      6.672049
  H      -0.015220     -4.761449      6.343370
  H      -0.530517     -5.835680      7.656218
  H      -0.343870     -5.090273      9.955804
  H       0.328798     -3.341932     11.582645
  H       0.825550     -1.030523     10.795092
  H       0.654679     -0.488976      8.365606
  H      -0.003333     -2.240336      6.744212
  N      -4.111298     -2.948213      5.106640
  N      -4.203056     -1.816947      5.633676
  H      -4.996317     -1.756782      6.297878
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350797743700
  N      -2.860581     -3.722049      2.637966
  C      -2.582986     -4.642466      1.539187
  C      -2.264915     -6.026195      2.097173
  N      -3.243685     -6.370981      3.155275
  C      -4.520576     -6.874432      2.605893
  C      -5.632526     -6.686219      3.624659
  N      -5.550058     -5.346875      4.199821
  Mo     -3.765408     -4.472796      4.231360
  N      -2.440983     -5.196234      5.496631
  C      -1.773713     -6.443211      5.125311
  C      -2.673087     -7.250667      4.201506
  H      -1.543298     -7.069287      6.003294
  H      -0.802635     -6.242432      4.630525
  H      -3.513208     -7.648739      4.787212
  H      -2.131043     -8.102067      3.749902
  H      -6.595429     -6.856199      3.111214
  H      -5.565761     -7.466888      4.407765
  H      -4.745694     -6.275105      1.711768
  H      -4.429204     -7.933206      2.297685
  H      -1.730699     -4.312092      0.925895
  H      -3.446445     -4.694969      0.849588
  H      -1.272392     -6.001417      2.567833
  H      -2.254752     -6.804541      1.311690
  C       0.271937     -3.258495      2.926003
  N      -0.867159     -2.603210      3.562920
  C      -2.107246     -2.467756      2.779966
  C      -1.865394     -1.711547      1.466273
  C      -3.156347     -1.367353      0.761421
  C      -4.168658     -0.656942      1.427919
  C      -5.371631     -0.350390      0.790369
  C      -5.581388     -0.735352     -0.533428
  C      -4.581907     -1.437237     -1.212437
  C      -3.383376     -1.753666     -0.566524
  C      -8.018700     -6.839362      5.874477
  N      -7.163788     -5.676072      6.063425
  C      -6.745838     -4.868435      4.922696
  C      -7.905084     -4.598922      3.948902
  C      -9.141692     -3.959913      4.535999
  C     -10.388000     -4.191436      3.934099
  C     -11.547391     -3.573545      4.407128
  C     -11.481078     -2.710227      5.503230
  C     -10.248403     -2.476406      6.117169
  C      -9.091568     -3.094000      5.637287
  C      -3.386299     -6.333544      8.023895
  N      -3.043643     -4.924747      7.884170
  C      -2.117512     -4.588687      6.797162
  C      -0.651065     -4.831834      7.234602
  C      -0.198120     -3.799076      8.229088
  C      -0.081641     -4.092152      9.593106
  C       0.295346     -3.107006     10.508902
  C       0.557731     -1.807570     10.072031
  C       0.445961     -1.502573      8.712420
  C       0.074903     -2.491379      7.800105
  H       0.066618     -4.265824      2.502333
  H       1.065906     -3.372753      3.674356
  H       0.674086     -2.628381      2.119654
  H      -1.136446     -3.153459      4.388325
  H      -2.749818     -1.828510      3.399860
  H      -1.211495     -2.276280      0.784658
  H      -1.318286     -0.793048      1.734440
  H      -4.017010     -0.350693      2.465527
  H      -6.147782      0.195651      1.331627
  H      -6.521226     -0.491334     -1.031078
  H      -4.735363     -1.741788     -2.249000
  H      -2.606155     -2.307895     -1.101739
  H      -8.223756     -7.279357      6.861952
  H      -8.988040     -6.527105      5.456662
  H      -7.613387     -7.641563      5.225899
  H      -6.353580     -5.888795      6.645949
  H      -6.430624     -3.899303      5.332533
  H      -7.493044     -3.935250      3.169314
  H      -8.199612     -5.525964      3.431317
  H     -10.447356     -4.867445      3.075817
  H     -12.505599     -3.769563      3.918559
  H     -12.384481     -2.225836      5.878901
  H     -10.186193     -1.807448      6.976909
  H      -8.143480     -2.906927      6.136459
  H      -2.476580     -6.930570      8.187945
  H      -3.910066     -6.758942      7.145056
  H      -4.029421     -6.468476      8.905923
  H      -3.896918     -4.382091      7.745719
  H      -2.227606     -3.503458      6.662254
  H      -0.013448     -4.776668      6.339463
  H      -0.532754     -5.839303      7.657083
  H      -0.297418     -5.104176      9.942990
  H       0.379360     -3.354233     11.568912
  H       0.846833     -1.035082     10.787535
  H       0.648106     -0.489962      8.359523
  H      -0.014822     -2.242378      6.738882
  N      -4.122711     -2.944603      5.105631
  N      -4.220350     -1.816768      5.631855
  H      -5.011572     -1.760555      6.297143
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350664964410
  N      -2.854651     -3.705248      2.641531
  C      -2.584178     -4.619010      1.535413
  C      -2.276600     -6.008627      2.082555
  N      -3.256788     -6.352967      3.139562
  C      -4.536690     -6.843353      2.587471
  C      -5.647806     -6.653918      3.606830
  N      -5.558544     -5.319617      4.190984
  Mo     -3.767865     -4.458354      4.228579
  N      -2.450388     -5.197772      5.490775
  C      -1.785810     -6.442810      5.109091
  C      -2.689801     -7.240705      4.180268
  H      -1.556982     -7.075860      5.981703
  H      -0.813871     -6.240666      4.614823
  H      -3.531876     -7.638798      4.764081
  H      -2.150634     -8.091666      3.723333
  H      -6.610353     -6.814883      3.092119
  H      -5.586472     -7.439306      4.384331
  H      -4.757065     -6.236545      1.698060
  H      -4.452929     -7.899917      2.271353
  H      -1.729454     -4.291235      0.923207
  H      -3.448840     -4.659680      0.846102
  H      -1.282902     -5.995992      2.551091
  H      -2.273690     -6.780627      1.290932
  C       0.282682     -3.242263      2.935358
  N      -0.860762     -2.588927      3.573258
  C      -2.100069     -2.451933      2.785853
  C      -1.850274     -1.701553      1.468694
  C      -3.128860     -1.365194      0.748891
  C      -4.134726     -0.620704      1.384566
  C      -5.320074     -0.319926      0.730325
  C      -5.533883     -0.771565     -0.584981
  C      -4.536560     -1.504168     -1.229429
  C      -3.343818     -1.793274     -0.563140
  C      -8.002471     -6.820221      5.893772
  N      -7.153527     -5.652564      6.069334
  C      -6.749537     -4.847835      4.921682
  C      -7.915670     -4.595428      3.956193
  C      -9.155910     -3.970083      4.552322
  C     -10.407339     -4.230837      3.974772
  C     -11.568437     -3.635208      4.467624
  C     -11.498898     -2.764381      5.558302
  C     -10.260197     -2.502382      6.149271
  C      -9.101237     -3.099535      5.652389
  C      -3.393536     -6.337923      8.026664
  N      -3.048638     -4.926443      7.879918
  C      -2.122485     -4.594868      6.795550
  C      -0.664803     -4.846876      7.237990
  C      -0.217711     -3.814145      8.238792
  C      -0.094528     -4.108606      9.603144
  C       0.286263     -3.124032     10.516777
  C       0.547939     -1.825298     10.076165
  C       0.429279     -1.519400      8.716869
  C       0.050129     -2.505594      7.809936
  H       0.078551     -4.239539      2.507003
  H       1.082728     -3.363255      3.685056
  H       0.684534     -2.610904      2.131767
  H      -1.130593     -3.137367      4.394760
  H      -2.744221     -1.810181      3.402535
  H      -1.193644     -2.273827      0.799999
  H      -1.302513     -0.779545      1.727024
  H      -3.989289     -0.274427      2.410379
  H      -6.089997      0.257072      1.246438
  H      -6.468945     -0.545588     -1.097657
  H      -4.687065     -1.855579     -2.254876
  H      -2.569350     -2.373785     -1.069196
  H      -8.202399     -7.249779      6.884750
  H      -8.974631     -6.518310      5.475877
  H      -7.592297     -7.624585      5.250757
  H      -6.335659     -5.861847      6.643330
  H      -6.440343     -3.873417      5.327336
  H      -7.516772     -3.931448      3.173811
  H      -8.199690     -5.526264      3.445175
  H     -10.468651     -4.915941      3.124981
  H     -12.528749     -3.857750      4.004490
  H     -12.402843     -2.299574      5.951767
  H     -10.192721     -1.831902      7.011535
  H      -8.142436     -2.899322      6.146887
  H      -2.487617     -6.934715      8.199456
  H      -3.919851     -6.772569      7.146649
  H      -4.035387     -6.465632      8.903536
  H      -3.899769     -4.385742      7.734052
  H      -2.225099     -3.509672      6.663814
  H      -0.021576     -4.789191      6.343698
  H      -0.552902     -5.858651      7.655750
  H      -0.306016     -5.120793      9.953780
  H       0.375703     -3.371911     11.576516
  H       0.843385     -1.054834     10.786908
  H       0.632411     -0.508257      8.359813
  H      -0.041242     -2.256565      6.747987
  N      -4.117820     -2.927472      5.104988
  N      -4.207804     -1.790525      5.621950
  H      -5.009190     -1.711720      6.272795
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.350921877080
  N      -2.841821     -3.711778      2.656765
  C      -2.567469     -4.622284      1.548821
  C      -2.265815     -6.014650      2.093806
  N      -3.251627     -6.358690      3.144144
  C      -4.527652     -6.847873      2.584122
  C      -5.643951     -6.662134      3.598000
  N      -5.559343     -5.327215      4.182683
  Mo     -3.769789     -4.464014      4.232918
  N      -2.455628     -5.203187      5.498517
  C      -1.791006     -6.449121      5.119270
  C      -2.691448     -7.246668      4.187825
  H      -1.564940     -7.082715      5.993245
  H      -0.817912     -6.248359      4.627833
  H      -3.535954     -7.641590      4.769028
  H      -2.152620     -8.099457      3.734713
  H      -6.603352     -6.825237      3.078550
  H      -5.584244     -7.447765      4.375324
  H      -4.743889     -6.236921      1.696856
  H      -4.441769     -7.903148      2.263670
  H      -1.708274     -4.295202      0.943731
  H      -3.427985     -4.657634      0.853917
  H      -1.274757     -6.003855      2.568456
  H      -2.258669     -6.785840      1.300366
  C       0.281283     -3.227256      2.961549
  N      -0.860978     -2.578231      3.589272
  C      -2.097650     -2.453019      2.800786
  C      -1.856887     -1.702933      1.483499
  C      -3.147103     -1.377929      0.770988
  C      -4.167756     -0.672754      1.426755
  C      -5.367995     -0.384264      0.779925
  C      -5.573859     -0.794454     -0.545163
  C      -4.563349     -1.488389     -1.211121
  C      -3.364957     -1.780344     -0.555718
  C      -8.024203     -6.822101      5.879938
  N      -7.166530     -5.653463      6.057843
  C      -6.754948     -4.849717      4.907446
  C      -7.920871     -4.593843      3.937529
  C      -9.157668     -3.957703      4.526387
  C     -10.412312     -4.222449      3.956991
  C     -11.570178     -3.616304      4.442900
  C     -11.493765     -2.730632      5.517931
  C     -10.252341     -2.462874      6.098894
  C      -9.097183     -3.070376      5.608602
  C      -3.371735     -6.332907      8.043552
  N      -3.037531     -4.922605      7.887600
  C      -2.118058     -4.596030      6.795872
  C      -0.653083     -4.848472      7.225789
  C      -0.198455     -3.815616      8.223328
  C      -0.057735     -4.114257      9.582455
  C       0.323935     -3.128968     10.497492
  C       0.572154     -1.825842     10.060976
  C       0.439320     -1.516858      8.704623
  C       0.058143     -2.503550      7.797118
  H       0.083696     -4.237537      2.545476
  H       1.076793     -3.330137      3.716282
  H       0.677600     -2.596645      2.148784
  H      -1.121896     -3.123660      4.415263
  H      -2.745195     -1.812376      3.413391
  H      -1.197575     -2.267872      0.811787
  H      -1.315991     -0.775618      1.740233
  H      -4.023488     -0.351796      2.462911
  H      -6.149967      0.159603      1.312437
  H      -6.511437     -0.566420     -1.048641
  H      -4.706505     -1.804087     -2.243014
  H      -2.579673     -2.330483     -1.079298
  H      -8.221713     -7.258521      6.866080
  H      -8.989533     -6.508944      5.464946
  H      -7.628285     -7.631394      5.239760
  H      -6.351678     -5.863856      6.639649
  H      -6.442524     -3.874739      5.310874
  H      -7.516325     -3.936913      3.152968
  H      -8.210551     -5.525540      3.433508
  H     -10.479013     -4.918800      3.118739
  H     -12.534437     -3.840465      3.983473
  H     -12.395428     -2.256862      5.904847
  H     -10.180158     -1.778356      6.945622
  H      -8.137721     -2.861344      6.089567
  H      -2.461242     -6.922339      8.217597
  H      -3.894748     -6.776039      7.166895
  H      -4.012284     -6.458397      8.929386
  H      -3.892247     -4.380472      7.744866
  H      -2.224588     -3.511309      6.657761
  H      -0.014409     -4.790797      6.324449
  H      -0.536709     -5.863258      7.644068
  H      -0.259402     -5.129715      9.931387
  H       0.423767     -3.379509     11.555567
  H       0.866919     -1.054182     10.773798
  H       0.632484     -0.502466      8.350012
  H      -0.045152     -2.251617      6.737834
  N      -4.127902     -2.932459      5.102408
  N      -4.220523     -1.795468      5.612742
  H      -5.012367     -1.723768      6.275662
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.349582765441
  N      -2.843378     -3.726175      2.646092
  C      -2.573575     -4.642442      1.540572
  C      -2.268047     -6.033701      2.091785
  N      -3.250120     -6.379681      3.148016
  C      -4.530359     -6.880845      2.597842
  C      -5.640005     -6.694748      3.621890
  N      -5.556507     -5.351534      4.191784
  Mo     -3.767922     -4.480304      4.228621
  N      -2.457479     -5.214080      5.503525
  C      -1.786490     -6.458852      5.128349
  C      -2.682809     -7.263347      4.195927
  H      -1.558640     -7.090163      6.005000
  H      -0.813870     -6.253962      4.638676
  H      -3.525429     -7.663187      4.777786
  H      -2.140214     -8.113710      3.743941
  H      -6.607179     -6.869661      3.111364
  H      -5.566442     -7.474506      4.409160
  H      -4.757697     -6.277261      1.703654
  H      -4.441141     -7.940041      2.287201
  H      -1.717126     -4.314706      0.929638
  H      -3.438102     -4.683878      0.848965
  H      -1.274923     -6.019565      2.564238
  H      -2.264000     -6.807093      1.300707
  C       0.287075     -3.294760      2.938515
  N      -0.844343     -2.592459      3.570145
  C      -2.092637     -2.465777      2.787649
  C      -1.855104     -1.701157      1.471704
  C      -3.143202     -1.339861      0.767941
  C      -4.162229     -0.642792      1.435982
  C      -5.367553     -0.332825      0.782936
  C      -5.549703     -0.671583     -0.541658
  C      -4.547686     -1.363796     -1.223873
  C      -3.358739     -1.700285     -0.572515
  C      -8.000917     -6.822370      5.904099
  N      -7.159474     -5.648839      6.068621
  C      -6.750843     -4.861588      4.911640
  C      -7.919412     -4.603161      3.940606
  C      -9.153025     -3.970250      4.538671
  C     -10.408900     -4.255636      3.986443
  C     -11.573956     -3.638629      4.458742
  C     -11.497333     -2.731026      5.519561
  C     -10.252373     -2.445774      6.089174
  C      -9.094469     -3.055763      5.598960
  C      -3.365368     -6.378743      8.039687
  N      -3.055270     -4.964338      7.891951
  C      -2.134817     -4.607035      6.802705
  C      -0.666603     -4.835819      7.235275
  C      -0.203705     -3.793207      8.214887
  C      -0.087231     -4.073404      9.581038
  C       0.290798     -3.078541     10.487932
  C       0.550825     -1.780911     10.041720
  C       0.437395     -1.488240      8.681405
  C       0.067663     -2.487520      7.775986
  H       0.058281     -4.310108      2.534264
  H       1.071953     -3.414740      3.684396
  H       0.709700     -2.698117      2.123984
  H      -1.117186     -3.110873      4.420502
  H      -2.738295     -1.829994      3.412935
  H      -1.202204     -2.265237      0.778813
  H      -1.304488     -0.792427      1.745589
  H      -4.024272     -0.360547      2.480741
  H      -6.146883      0.205308      1.322562
  H      -6.486411     -0.417640     -1.047999
  H      -4.692723     -1.649289     -2.272601
  H      -2.579011     -2.247433     -1.112881
  H      -8.213841     -7.238300      6.905844
  H      -8.975438     -6.532111      5.467146
  H      -7.573435     -7.634439      5.280018
  H      -6.342717     -5.849479      6.647403
  H      -6.433402     -3.887600      5.300186
  H      -7.511268     -3.934989      3.153690
  H      -8.218030     -5.537926      3.423372
  H     -10.478404     -4.964356      3.150801
  H     -12.548072     -3.866361      3.990373
  H     -12.407085     -2.245955      5.892522
  H     -10.185561     -1.736320      6.912468
  H      -8.146977     -2.814078      6.041829
  H      -2.438474     -6.955581      8.201405
  H      -3.878423     -6.814195      7.170436
  H      -4.005680     -6.528352      8.932363
  H      -3.922620     -4.449420      7.753220
  H      -2.257956     -3.522332      6.676676
  H      -0.037191     -4.797382      6.345379
  H      -0.551696     -5.829633      7.669905
  H      -0.303538     -5.083023      9.939919
  H       0.374173     -3.315681     11.550365
  H       0.837026     -0.998995     10.753619
  H       0.635024     -0.476288      8.323835
  H      -0.027641     -2.246962      6.716990
  N      -4.118529     -2.950946      5.102717
  N      -4.213204     -1.819127      5.619973
  H      -5.004528     -1.763577      6.283258
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.351403966019
  N      -2.839109     -3.714950      2.652717
  C      -2.565262     -4.626179      1.544784
  C      -2.266578     -6.019703      2.090245
  N      -3.253016     -6.365017      3.141656
  C      -4.531549     -6.857084      2.583616
  C      -5.646374     -6.671560      3.600562
  N      -5.561048     -5.335114      4.183654
  Mo     -3.771058     -4.468422      4.229656
  N      -2.464501     -5.212371      5.502005
  C      -1.795775     -6.456742      5.122412
  C      -2.691843     -7.254574      4.185934
  H      -1.570359     -7.091113      5.996016
  H      -0.822238     -6.251637      4.634438
  H      -3.536634     -7.654377      4.763392
  H      -2.149810     -8.104122      3.731812
  H      -6.608427     -6.835835      3.083128
  H      -5.583025     -7.456975      4.379307
  H      -4.750206     -6.248394      1.693794
  H      -4.445208     -7.913669      2.266463
  H      -1.704557     -4.299099      0.940662
  H      -3.424871     -4.661230      0.848689
  H      -1.275321     -6.011613      2.564914
  H      -2.262553     -6.789617      1.296472
  C       0.283257     -3.267263      2.959430
  N      -0.849300     -2.582294      3.582808
  C      -2.089701     -2.457221      2.798007
  C      -1.848469     -1.702418      1.483204
  C      -3.136736     -1.360688      0.772675
  C      -4.160934     -0.665951      1.437710
  C      -5.358304     -0.360631      0.790869
  C      -5.551513     -0.734134     -0.540551
  C      -4.540118     -1.420836     -1.217626
  C      -3.345556     -1.732285     -0.562445
  C      -8.000128     -6.825906      5.892029
  N      -7.160628     -5.647646      6.063192
  C      -6.755191     -4.853546      4.907797
  C      -7.924828     -4.600824      3.940971
  C      -9.160223     -3.964182      4.535016
  C     -10.420171     -4.254852      3.986468
  C     -11.579454     -3.646470      4.471930
  C     -11.500102     -2.732327      5.525650
  C     -10.253892     -2.438166      6.085681
  C      -9.096627     -3.047664      5.595691
  C      -3.374720     -6.372675      8.042344
  N      -3.052515     -4.958819      7.896326
  C      -2.135770     -4.609666      6.804640
  C      -0.665575     -4.844935      7.230481
  C      -0.206749     -3.801592      8.213305
  C      -0.091691     -4.078246      9.581402
  C       0.291534     -3.083380     10.484387
  C       0.560625     -1.790807     10.030870
  C       0.450251     -1.502254      8.667652
  C       0.071838     -2.500148      7.768875
  H       0.065240     -4.280290      2.556524
  H       1.074382     -3.377614      3.710890
  H       0.695066     -2.659790      2.140369
  H      -1.116986     -3.104481      4.427145
  H      -2.735207     -1.820197      3.417111
  H      -1.192913     -2.268453      0.803512
  H      -1.302200     -0.783279      1.748448
  H      -4.024877     -0.370511      2.480341
  H      -6.142398      0.175630      1.331182
  H      -6.487996     -0.493228     -1.045204
  H      -4.678460     -1.714626     -2.258356
  H      -2.558181     -2.274191     -1.094985
  H      -8.202099     -7.252537      6.886459
  H      -8.972178     -6.534752      5.466997
  H      -7.581283     -7.632474      5.257222
  H      -6.343751     -5.847074      6.640567
  H      -6.441028     -3.877593      5.301976
  H      -7.522997     -3.943466      3.152345
  H      -8.218569     -5.534837      3.437791
  H     -10.489507     -4.972705      3.163817
  H     -12.545649     -3.892087      4.030793
  H     -12.402774     -2.256502      5.912262
  H     -10.180373     -1.730309      6.914706
  H      -8.134854     -2.813481      6.056815
  H      -2.457534     -6.953775      8.214053
  H      -3.892804     -6.811237      7.165121
  H      -4.017441     -6.511425      8.921635
  H      -3.916474     -4.432417      7.755048
  H      -2.254714     -3.524505      6.678414
  H      -0.034750     -4.796494      6.329456
  H      -0.542709     -5.849438      7.659896
  H      -0.311596     -5.084880      9.943431
  H       0.374965     -3.317757     11.547332
  H       0.855368     -1.011060     10.735545
  H       0.658466     -0.495499      8.301728
  H      -0.016453     -2.263469      6.704952
  N      -4.122850     -2.941189      5.106706
  N      -4.215900     -1.810849      5.627951
  H      -5.016878     -1.743972      6.281569
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.351380292664
  N      -2.825067     -3.701327      2.671489
  C      -2.546622     -4.605881      1.559750
  C      -2.259126     -6.003309      2.098651
  N      -3.258301     -6.349142      3.135260
  C      -4.532527     -6.823543      2.558333
  C      -5.656103     -6.641344      3.564146
  N      -5.568972     -5.311595      4.161537
  Mo     -3.774354     -4.456630      4.234594
  N      -2.481495     -5.216805      5.508509
  C      -1.822008     -6.466126      5.128363
  C      -2.716840     -7.249310      4.178481
  H      -1.614959     -7.107551      6.000853
  H      -0.840283     -6.270329      4.651834
  H      -3.571158     -7.643153      4.746603
  H      -2.178506     -8.102601      3.724803
  H      -6.611944     -6.794790      3.035157
  H      -5.605748     -7.433885      4.334891
  H      -4.736749     -6.201672      1.675881
  H      -4.451493     -7.875886      2.227066
  H      -1.679857     -4.281097      0.964981
  H      -3.400143     -4.630742      0.856811
  H      -1.274249     -5.999226      2.584984
  H      -2.245000     -6.768872      1.300525
  C       0.297456     -3.229569      2.959493
  N      -0.836918     -2.571357      3.596456
  C      -2.080112     -2.442752      2.818745
  C      -1.846046     -1.688827      1.501829
  C      -3.135930     -1.367916      0.788541
  C      -4.170150     -0.688476      1.446624
  C      -5.366118     -0.402633      0.796353
  C      -5.557572     -0.794954     -0.535738
  C      -4.534713     -1.464912     -1.204568
  C      -3.336579     -1.747969     -0.544031
  C      -7.998068     -6.807671      5.901747
  N      -7.156364     -5.628880      6.055485
  C      -6.763152     -4.840378      4.890509
  C      -7.939819     -4.613427      3.929982
  C      -9.168913     -3.978875      4.530314
  C     -10.429558     -4.285850      4.002954
  C     -11.588659     -3.677367      4.488327
  C     -11.503353     -2.750637      5.527655
  C     -10.252988     -2.441969      6.070245
  C      -9.099799     -3.048680      5.574615
  C      -3.375256     -6.349355      8.068844
  N      -3.050928     -4.935613      7.899875
  C      -2.135426     -4.611042      6.805705
  C      -0.672170     -4.868186      7.230595
  C      -0.203829     -3.826272      8.211310
  C      -0.079412     -4.100751      9.578599
  C       0.314058     -3.104687     10.476489
  C       0.587899     -1.814487     10.016305
  C       0.470581     -1.529729      8.652246
  C       0.079222     -2.527609      7.760747
  H       0.088929     -4.231958      2.541242
  H       1.101583     -3.341333      3.708890
  H       0.693972     -2.602548      2.146250
  H      -1.091899     -3.103204      4.432753
  H      -2.723985     -1.804181      3.438288
  H      -1.184057     -2.249757      0.829136
  H      -1.308481     -0.759793      1.756624
  H      -4.040545     -0.385067      2.487252
  H      -6.159705      0.119840      1.329692
  H      -6.498714     -0.578084     -1.044685
  H      -4.674462     -1.778273     -2.247792
  H      -2.542607     -2.282425     -1.069845
  H      -8.183577     -7.229931      6.896141
  H      -8.973798     -6.515980      5.488489
  H      -7.589098     -7.617885      5.269877
  H      -6.334050     -5.826406      6.632872
  H      -6.460276     -3.856732      5.277130
  H      -7.550111     -3.965297      3.128286
  H      -8.229843     -5.557973      3.443435
  H     -10.504657     -5.011813      3.188243
  H     -12.565252     -3.926376      4.046792
  H     -12.407757     -2.271916      5.910230
  H     -10.175509     -1.720673      6.882424
  H      -8.138013     -2.797971      6.011266
  H      -2.461579     -6.929761      8.268381
  H      -3.877911     -6.808951      7.189769
  H      -4.031233     -6.468382      8.944560
  H      -3.909575     -4.405426      7.749316
  H      -2.239326     -3.526407      6.669393
  H      -0.039177     -4.830486      6.327708
  H      -0.563425     -5.875653      7.662056
  H      -0.301636     -5.105639      9.945449
  H       0.402377     -3.335928     11.540426
  H       0.891555     -1.034133     10.715873
  H       0.683853     -0.525956      8.278838
  H      -0.013328     -2.293741      6.695622
  N      -4.129066     -2.927916      5.111713
  N      -4.217995     -1.791057      5.628552
  H      -5.029121     -1.713217      6.266276
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.351879584898
  N      -2.820515     -3.701353      2.677537
  C      -2.543083     -4.601708      1.561399
  C      -2.260167     -6.003189      2.094441
  N      -3.259371     -6.351558      3.131823
  C      -4.534555     -6.826793      2.554569
  C      -5.658438     -6.647580      3.561777
  N      -5.572689     -5.318088      4.161272
  Mo     -3.777956     -4.460596      4.235243
  N      -2.490556     -5.227561      5.512652
  C      -1.825146     -6.472296      5.127448
  C      -2.715866     -7.254630      4.172990
  H      -1.614218     -7.116373      5.997280
  H      -0.844628     -6.268608      4.652190
  H      -3.569489     -7.654531      4.737641
  H      -2.173706     -8.103357      3.716630
  H      -6.615204     -6.801513      3.033165
  H      -5.605578     -7.441751      4.331586
  H      -4.739650     -6.203772      1.672112
  H      -4.452273     -7.879102      2.222661
  H      -1.674064     -4.275615      0.969006
  H      -3.396389     -4.621562      0.856678
  H      -1.273578     -6.006510      2.578853
  H      -2.252132     -6.764607      1.292333
  C       0.294885     -3.252308      2.983158
  N      -0.832923     -2.564266      3.606746
  C      -2.076916     -2.440788      2.828427
  C      -1.844267     -1.683052      1.513548
  C      -3.133105     -1.358698      0.800703
  C      -4.169928     -0.687068      1.463952
  C      -5.368016     -0.401327      0.809379
  C      -5.551227     -0.775716     -0.527611
  C      -4.523278     -1.434268     -1.199235
  C      -3.328810     -1.725829     -0.538110
  C      -7.987085     -6.819949      5.902250
  N      -7.159498     -5.629112      6.056817
  C      -6.767306     -4.844675      4.888390
  C      -7.945589     -4.616711      3.926426
  C      -9.174634     -3.972316      4.521367
  C     -10.441459     -4.310745      4.029125
  C     -11.596711     -3.697508      4.515952
  C     -11.502630     -2.732326      5.518699
  C     -10.246105     -2.391972      6.026648
  C      -9.095618     -3.005187      5.532493
  C      -3.360657     -6.390001      8.071951
  N      -3.055211     -4.972182      7.910167
  C      -2.147877     -4.627406      6.812962
  C      -0.678619     -4.869324      7.229196
  C      -0.207561     -3.818193      8.197468
  C      -0.097718     -4.074117      9.569191
  C       0.295530     -3.069107     10.455971
  C       0.582352     -1.788095      9.980528
  C       0.478582     -1.521293      8.612652
  C       0.088331     -2.528555      7.731698
  H       0.073420     -4.263256      2.585676
  H       1.092808     -3.360600      3.734097
  H       0.702367     -2.647628      2.158909
  H      -1.090914     -3.072164      4.458377
  H      -2.722960     -1.806985      3.451595
  H      -1.183308     -2.243575      0.838564
  H      -1.306169     -0.755576      1.771137
  H      -4.041915     -0.390317      2.511764
  H      -6.163424      0.114968      1.346814
  H      -6.487325     -0.550193     -1.036840
  H      -4.651117     -1.725583     -2.242125
  H      -2.531145     -2.251298     -1.067060
  H      -8.174876     -7.240919      6.898901
  H      -8.963315     -6.542367      5.481804
  H      -7.566309     -7.628053      5.273476
  H      -6.337090     -5.815225      6.633026
  H      -6.462423     -3.860151      5.272296
  H      -7.552879     -3.974628      3.121349
  H      -8.241024     -5.560567      3.447946
  H     -10.521554     -5.069335      3.247700
  H     -12.572959     -3.977024      4.111969
  H     -12.401904     -2.251959      5.905829
  H     -10.159261     -1.643991      6.817075
  H      -8.123474     -2.732504      5.951217
  H      -2.437826     -6.958183      8.263205
  H      -3.860919     -6.847696      7.194100
  H      -4.013303     -6.525111      8.950028
  H      -3.923696     -4.457404      7.764885
  H      -2.264602     -3.543058      6.687068
  H      -0.053784     -4.833853      6.322974
  H      -0.560354     -5.871173      7.666821
  H      -0.331118     -5.071721      9.947302
  H       0.372710     -3.285903     11.523636
  H       0.885170     -1.000458     10.672025
  H       0.700929     -0.524133      8.228843
  H       0.006074     -2.309162      6.663337
  N      -4.131347     -2.934605      5.117106
  N      -4.219503     -1.801231      5.640604
  H      -5.030976     -1.726672      6.279052
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.351917980418
  N      -2.797961     -3.703550      2.690846
  C      -2.521253     -4.599600      1.569358
  C      -2.253525     -6.007207      2.096196
  N      -3.261284     -6.355924      3.126444
  C      -4.537144     -6.824126      2.540115
  C      -5.666210     -6.643443      3.542638
  N      -5.578264     -5.313555      4.143819
  Mo     -3.778806     -4.462608      4.235522
  N      -2.510274     -5.246674      5.523831
  C      -1.842278     -6.490088      5.135837
  C      -2.728503     -7.266170      4.168842
  H      -1.637566     -7.139144      6.004532
  H      -0.858427     -6.283285      4.668643
  H      -3.587923     -7.667075      4.724854
  H      -2.185505     -8.113817      3.712530
  H      -6.621391     -6.793817      3.008297
  H      -5.618487     -7.438689      4.312326
  H      -4.734477     -6.196767      1.658015
  H      -4.458282     -7.875764      2.205139
  H      -1.645011     -4.277013      0.984676
  H      -3.370045     -4.608218      0.858787
  H      -1.269844     -6.020363      2.587045
  H      -2.246109     -6.763560      1.289398
  C       0.308509     -3.279333      3.005872
  N      -0.807060     -2.555967      3.616226
  C      -2.054587     -2.441291      2.841768
  C      -1.830204     -1.683781      1.523741
  C      -3.126321     -1.355636      0.816387
  C      -4.184192     -0.730583      1.499288
  C      -5.380678     -0.430595      0.852693
  C      -5.542552     -0.741888     -0.495626
  C      -4.503979     -1.367470     -1.195275
  C      -3.307429     -1.670473     -0.539590
  C      -7.967536     -6.795397      5.920744
  N      -7.151693     -5.595023      6.052384
  C      -6.771907     -4.830005      4.868486
  C      -7.961153     -4.618955      3.910842
  C      -9.194978     -3.972299      4.505421
  C     -10.471272     -4.359636      4.053126
  C     -11.627413     -3.755844      4.551314
  C     -11.530455     -2.746058      5.516213
  C     -10.270721     -2.350003      5.973073
  C      -9.115088     -2.957403      5.474905
  C      -3.357045     -6.415744      8.092234
  N      -3.057490     -4.998138      7.926314
  C      -2.160079     -4.645666      6.821714
  C      -0.681414     -4.875836      7.219923
  C      -0.205819     -3.813138      8.177928
  C      -0.100683     -4.053191      9.553065
  C       0.298227     -3.038971     10.430521
  C       0.596176     -1.764846      9.942014
  C       0.497068     -1.513424      8.571208
  C       0.101391     -2.529888      7.698906
  H       0.068884     -4.303325      2.632650
  H       1.093607     -3.383008      3.757687
  H       0.730747     -2.702012      2.171641
  H      -1.061837     -3.034530      4.488082
  H      -2.698254     -1.809774      3.467700
  H      -1.169781     -2.240615      0.838524
  H      -1.291523     -0.758847      1.783370
  H      -4.081208     -0.492551      2.550464
  H      -6.191204      0.049869      1.407517
  H      -6.480166     -0.507704     -0.999903
  H      -4.621137     -1.617571     -2.252086
  H      -2.497195     -2.164522     -1.087658
  H      -8.152326     -7.203224      6.926995
  H      -8.949625     -6.534368      5.493993
  H      -7.535997     -7.608120      5.306499
  H      -6.324340     -5.771428      6.623263
  H      -6.467036     -3.840063      5.228795
  H      -7.573064     -3.989321      3.091015
  H      -8.260745     -5.571574      3.450351
  H     -10.551314     -5.155742      3.305281
  H     -12.599064     -4.082821      4.198214
  H     -12.428252     -2.274780      5.915539
  H     -10.182664     -1.565714      6.732836
  H      -8.139889     -2.639727      5.854341
  H      -2.435821     -6.973936      8.302186
  H      -3.853452     -6.883868      7.212770
  H      -4.015117     -6.542749      8.952635
  H      -3.934432     -4.490579      7.776862
  H      -2.287822     -3.562869      6.698092
  H      -0.064133     -4.842661      6.302696
  H      -0.550670     -5.878371      7.663117
  H      -0.342204     -5.045287      9.941537
  H       0.373304     -3.244023     11.499645
  H       0.904046     -0.970061     10.626318
  H       0.728462     -0.521801      8.176993
  H       0.023178     -2.321156      6.628045
  N      -4.126917     -2.940191      5.120308
  N      -4.215115     -1.813579      5.649108
  H      -5.042597     -1.734492      6.267747
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.352665711277
  N      -2.787383     -3.699824      2.703796
  C      -2.507384     -4.587257      1.576699
  C      -2.250185     -6.001016      2.093123
  N      -3.263009     -6.353647      3.117623
  C      -4.537158     -6.818202      2.523399
  C      -5.670539     -6.643588      3.522514
  N      -5.586460     -5.316780      4.132041
  Mo     -3.786233     -4.464456      4.234938
  N      -2.529271     -5.261336      5.527852
  C      -1.855534     -6.500096      5.133329
  C      -2.733586     -7.270968      4.156342
  H      -1.650706     -7.154793      5.997500
  H      -0.871471     -6.285517      4.671705
  H      -3.594166     -7.679185      4.703311
  H      -2.185428     -8.112728      3.697039
  H      -6.623767     -6.791748      2.984468
  H      -5.623743     -7.443541      4.287185
  H      -4.729861     -6.185541      1.644129
  H      -4.456868     -7.868251      2.183329
  H      -1.625536     -4.263290      1.001599
  H      -3.350842     -4.586319      0.860121
  H      -1.267798     -6.026133      2.586131
  H      -2.246774     -6.749861      1.279785
  C       0.302815     -3.288327      3.041057
  N      -0.802856     -2.538329      3.633564
  C      -2.050511     -2.432968      2.861000
  C      -1.829392     -1.669197      1.547671
  C      -3.123194     -1.347894      0.836725
  C      -4.186417     -0.734955      1.520094
  C      -5.381424     -0.440392      0.867963
  C      -5.537644     -0.748901     -0.487692
  C      -4.487476     -1.354434     -1.182455
  C      -3.291372     -1.649599     -0.520422
  C      -7.957234     -6.810571      5.914774
  N      -7.162731     -5.594251      6.044814
  C      -6.782745     -4.835202      4.854948
  C      -7.974193     -4.629014      3.901917
  C      -9.192481     -3.973625      4.506579
  C     -10.476810     -4.403406      4.126613
  C     -11.624032     -3.785495      4.626209
  C     -11.507725     -2.719708      5.521632
  C     -10.236799     -2.282965      5.910341
  C      -9.091957     -2.904074      5.409583
  C      -3.338938     -6.473417      8.098925
  N      -3.069046     -5.048432      7.940977
  C      -2.183138     -4.668582      6.832227
  C      -0.698790     -4.880834      7.220875
  C      -0.218463     -3.806514      8.160794
  C      -0.135999     -4.018599      9.543337
  C       0.268417     -2.994542     10.402307
  C       0.592026     -1.737465      9.889352
  C       0.513395     -1.512768      8.512371
  C       0.112378     -2.539325      7.658465
  H       0.050371     -4.314744      2.695719
  H       1.094682     -3.383813      3.793914
  H       0.726470     -2.734988      2.188444
  H      -1.054607     -2.983679      4.524402
  H      -2.698256     -1.809524      3.490408
  H      -1.164642     -2.221475      0.865564
  H      -1.298774     -0.740414      1.809511
  H      -4.082799     -0.491166      2.582392
  H      -6.194747      0.033613      1.424756
  H      -6.474432     -0.519356     -0.996646
  H      -4.592801     -1.591700     -2.238568
  H      -2.472558     -2.127793     -1.064290
  H      -8.142003     -7.213120      6.922228
  H      -8.938670     -6.571651      5.481990
  H      -7.508082     -7.620138      5.305047
  H      -6.332612     -5.752474      6.618664
  H      -6.478986     -3.842442      5.213504
  H      -7.596974     -4.003114      3.080238
  H      -8.277907     -5.585530      3.447663
  H     -10.574010     -5.241102      3.428655
  H     -12.608327     -4.141144      4.319383
  H     -12.400471     -2.234137      5.917006
  H     -10.134558     -1.453138      6.612271
  H      -8.109489     -2.548850      5.728241
  H      -2.403725     -7.013602      8.298375
  H      -3.827231     -6.942517      7.219151
  H      -3.992735     -6.623509      8.966890
  H      -3.956700     -4.561228      7.799177
  H      -2.326351     -3.584552      6.724268
  H      -0.091898     -4.855084      6.302809
  H      -0.559271     -5.873567      7.673061
  H      -0.398028     -4.997415      9.949369
  H       0.327687     -3.178395     11.476443
  H       0.905291     -0.935644     10.558573
  H       0.763908     -0.534028      8.100475
  H       0.049241     -2.351402      6.583406
  N      -4.135309     -2.946834      5.125899
  N      -4.222352     -1.823192      5.661305
  H      -5.053925     -1.743328      6.274481
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.352862501253
  N      -2.761630     -3.688731      2.735304
  C      -2.485626     -4.565640      1.598021
  C      -2.244806     -5.988264      2.098429
  N      -3.268544     -6.344044      3.110101
  C      -4.540150     -6.788451      2.497933
  C      -5.681257     -6.615671      3.488117
  N      -5.594574     -5.292819      4.106735
  Mo     -3.786200     -4.460374      4.243815
  N      -2.547480     -5.280774      5.540415
  C      -1.883250     -6.523941      5.140052
  C      -2.758297     -7.275347      4.144429
  H      -1.700016     -7.190647      5.999545
  H      -0.889199     -6.318950      4.692816
  H      -3.629098     -7.680083      4.679760
  H      -2.212840     -8.119180      3.682119
  H      -6.629807     -6.756639      2.941139
  H      -5.644663     -7.420645      4.247920
  H      -4.718105     -6.140337      1.627285
  H      -4.466595     -7.833856      2.142796
  H      -1.599363     -4.245011      1.028910
  H      -3.327445     -4.547253      0.879139
  H      -1.266758     -6.025496      2.599016
  H      -2.237229     -6.726948      1.274734
  C       0.319703     -3.288647      3.037937
  N      -0.770022     -2.519942      3.648194
  C      -2.030740     -2.418301      2.894328
  C      -1.834888     -1.650584      1.578177
  C      -3.138634     -1.351091      0.879313
  C      -4.201610     -0.752625      1.565540
  C      -5.406130     -0.481414      0.912141
  C      -5.567821     -0.797586     -0.441704
  C      -4.515498     -1.386055     -1.134425
  C      -3.316573     -1.664157     -0.479093
  C      -7.950198     -6.780615      5.916864
  N      -7.164525     -5.556284      6.029004
  C      -6.790490     -4.812704      4.827714
  C      -7.982884     -4.632169      3.868739
  C      -9.202016     -3.968572      4.463069
  C     -10.476397     -4.460750      4.176787
  C     -11.623990     -3.841364      4.675182
  C     -11.510864     -2.713202      5.483530
  C     -10.241885     -2.216082      5.788376
  C      -9.100241     -2.837417      5.284509
  C      -3.290925     -6.498513      8.127311
  N      -3.048587     -5.067533      7.953208
  C      -2.180899     -4.690638      6.839298
  C      -0.699658     -4.904128      7.217204
  C      -0.214049     -3.825850      8.150197
  C      -0.123703     -4.030234      9.532144
  C       0.277079     -2.996347     10.384619
  C       0.590258     -1.736980      9.865377
  C       0.505809     -1.521914      8.487297
  C       0.107219     -2.557626      7.641178
  H       0.051277     -4.305039      2.699965
  H       1.135836     -3.391925      3.776653
  H       0.732194     -2.745449      2.174619
  H      -1.004777     -2.936708      4.553310
  H      -2.672349     -1.796646      3.533639
  H      -1.172630     -2.195091      0.893513
  H      -1.310621     -0.711709      1.826131
  H      -4.090758     -0.497448      2.629743
  H      -6.218730     -0.016644      1.466506
  H      -6.507613     -0.583035     -0.947549
  H      -4.628639     -1.635967     -2.193515
  H      -2.499034     -2.136190     -1.025352
  H      -8.133882     -7.166872      6.927624
  H      -8.930374     -6.553536      5.475689
  H      -7.493789     -7.597783      5.325171
  H      -6.337680     -5.704283      6.606188
  H      -6.495576     -3.811163      5.176713
  H      -7.600156     -4.026070      3.029298
  H      -8.284781     -5.594958      3.441144
  H     -10.570053     -5.348302      3.549846
  H     -12.607746     -4.243870      4.433593
  H     -12.403714     -2.227089      5.879357
  H     -10.135755     -1.338725      6.431108
  H      -8.108534     -2.434881      5.544280
  H      -2.344875     -7.022350      8.334732
  H      -3.764573     -6.985167      7.252458
  H      -3.945938     -6.654646      9.008904
  H      -3.941952     -4.596405      7.818304
  H      -2.326859     -3.610835      6.730672
  H      -0.099843     -4.883095      6.295912
  H      -0.561759     -5.894526      7.671689
  H      -0.379748     -5.009219      9.944956
  H       0.338149     -3.171864     11.461122
  H       0.898711     -0.926487     10.530669
  H       0.747954     -0.542633      8.068676
  H       0.035836     -2.374268      6.568019
  N      -4.131971     -2.940801      5.141348
  N      -4.210138     -1.813505      5.680099
  H      -5.040639     -1.730432      6.290900
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.353579744849
  N      -2.748738     -3.683286      2.746865
  C      -2.466730     -4.552081      1.604987
  C      -2.236986     -5.979472      2.096662
  N      -3.268791     -6.339031      3.099564
  C      -4.538053     -6.777290      2.476123
  C      -5.685984     -6.608351      3.459472
  N      -5.601983     -5.289477      4.087536
  Mo     -3.792013     -4.458973      4.242182
  N      -2.570320     -5.296128      5.545432
  C      -1.898337     -6.532888      5.138031
  C      -2.764863     -7.278484      4.130499
  H      -1.715243     -7.205486      5.992353
  H      -0.903801     -6.318550      4.697673
  H      -3.638388     -7.690707      4.654563
  H      -2.213704     -8.116227      3.665635
  H      -6.630969     -6.743724      2.905616
  H      -5.654959     -7.418449      4.213400
  H      -4.707760     -6.123911      1.607999
  H      -4.464147     -7.820904      2.115999
  H      -1.573484     -4.230502      1.047050
  H      -3.301381     -4.524903      0.878657
  H      -1.262068     -6.026943      2.602133
  H      -2.229768     -6.710956      1.267677
  C       0.318623     -3.292227      3.075166
  N      -0.762040     -2.503019      3.661519
  C      -2.022790     -2.409351      2.909573
  C      -1.830444     -1.638641      1.595002
  C      -3.132139     -1.344185      0.892350
  C      -4.210327     -0.774305      1.581414
  C      -5.412290     -0.507433      0.922540
  C      -5.556316     -0.798896     -0.439075
  C      -4.488709     -1.358541     -1.134216
  C      -3.291535     -1.631735     -0.473278
  C      -7.926868     -6.780857      5.926139
  N      -7.160865     -5.542957      6.022393
  C      -6.798665     -4.812429      4.809743
  C      -8.000005     -4.649471      3.861170
  C      -9.207228     -3.978044      4.466878
  C     -10.485815     -4.502039      4.248102
  C     -11.625074     -3.873827      4.754652
  C     -11.497691     -2.704701      5.504435
  C     -10.224638     -2.174440      5.740010
  C      -9.094590     -2.803980      5.224757
  C      -3.298158     -6.534980      8.142885
  N      -3.067983     -5.102885      7.968730
  C      -2.205771     -4.709358      6.849494
  C      -0.718024     -4.911011      7.217702
  C      -0.228757     -3.822984      8.137259
  C      -0.162404     -4.001038      9.524954
  C       0.251846     -2.962332     10.360870
  C       0.602501     -1.724343      9.819902
  C       0.539832     -1.534022      8.437536
  C       0.127222     -2.574467      7.607736
  H       0.037259     -4.320186      2.767612
  H       1.126731     -3.381484      3.818574
  H       0.738352     -2.774564      2.197494
  H      -0.992251     -2.892582      4.579414
  H      -2.667143     -1.794488      3.551789
  H      -1.162434     -2.177658      0.909466
  H      -1.314019     -0.698491      1.847019
  H      -4.117641     -0.543700      2.649087
  H      -6.237228     -0.066285      1.478857
  H      -6.494776     -0.588520     -0.949259
  H      -4.585997     -1.586186     -2.197204
  H      -2.462110     -2.081395     -1.021935
  H      -8.101815     -7.159587      6.942432
  H      -8.912538     -6.575663      5.486639
  H      -7.458643     -7.595160      5.340356
  H      -6.325590     -5.673328      6.594523
  H      -6.510258     -3.806503      5.145927
  H      -7.632861     -4.053101      3.010698
  H      -8.305718     -5.619976      3.449666
  H     -10.590621     -5.420667      3.666292
  H     -12.613801     -4.300902      4.563721
  H     -12.383528     -2.210630      5.905120
  H     -10.111173     -1.262412      6.329778
  H      -8.108788     -2.370731      5.414274
  H      -2.349060     -7.048495      8.362786
  H      -3.761418     -7.030059      7.266693
  H      -3.958058     -6.688856      9.009699
  H      -3.967524     -4.641456      7.831934
  H      -2.361964     -3.626993      6.750015
  H      -0.124145     -4.894622      6.290998
  H      -0.570286     -5.898458      7.679093
  H      -0.446390     -4.963717      9.953297
  H       0.296064     -3.118345     11.440723
  H       0.924285     -0.911393     10.471034
  H       0.811898     -0.571745      8.001687
  H       0.078646     -2.411021      6.527448
  N      -4.138586     -2.945785      5.145959
  N      -4.216511     -1.820897      5.691608
  H      -5.064404     -1.732780      6.280916
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.353828180880
  N      -2.728285     -3.694406      2.761076
  C      -2.445359     -4.559157      1.615692
  C      -2.222639     -5.990045      2.102951
  N      -3.260597     -6.352659      3.098887
  C      -4.527453     -6.789617      2.466198
  C      -5.682754     -6.619683      3.441463
  N      -5.602643     -5.297799      4.065243
  Mo     -3.790289     -4.471445      4.242634
  N      -2.580589     -5.314182      5.556563
  C      -1.904377     -6.549082      5.149180
  C      -2.762566     -7.294034      4.132519
  H      -1.724545     -7.224514      6.003553
  H      -0.908358     -6.331380      4.715729
  H      -3.638562     -7.709755      4.648858
  H      -2.207439     -8.129306      3.670144
  H      -6.624210     -6.757756      2.881558
  H      -5.655859     -7.427792      4.197970
  H      -4.689655     -6.133675      1.598372
  H      -4.452556     -7.832854      2.105197
  H      -1.548848     -4.238062      1.062473
  H      -3.277577     -4.526633      0.886840
  H      -1.250413     -6.041539      2.613968
  H      -2.212106     -6.717953      1.270592
  C       0.320162     -3.307046      3.083905
  N      -0.743300     -2.486656      3.658437
  C      -2.013114     -2.410859      2.918589
  C      -1.841551     -1.636216      1.601311
  C      -3.155537     -1.350298      0.909733
  C      -4.245259     -0.822213      1.618867
  C      -5.445281     -0.538445      0.982310
  C      -5.590830     -0.791009     -0.389104
  C      -4.517568     -1.319187     -1.110735
  C      -3.306804     -1.586269     -0.457352
  C      -7.924527     -6.767473      5.919556
  N      -7.166159     -5.522300      6.002468
  C      -6.802007     -4.807311      4.778723
  C      -8.008813     -4.649777      3.830734
  C      -9.206695     -3.964814      4.436802
  C     -10.489844     -4.525376      4.297054
  C     -11.617814     -3.889499      4.816853
  C     -11.483614     -2.672763      5.486462
  C     -10.215396     -2.101297      5.628506
  C      -9.088742     -2.741091      5.111240
  C      -3.278578     -6.561220      8.159121
  N      -3.059960     -5.126804      7.982518
  C      -2.210375     -4.723558      6.857158
  C      -0.714266     -4.906608      7.210555
  C      -0.225147     -3.815043      8.128140
  C      -0.156358     -3.994534      9.516077
  C       0.258413     -2.955963     10.354458
  C       0.608831     -1.715537      9.816156
  C       0.542684     -1.522673      8.434150
  C       0.129519     -2.563405      7.601520
  H       0.018934     -4.341833      2.809989
  H       1.128156     -3.389189      3.819970
  H       0.741623     -2.820661      2.190600
  H      -0.959824     -2.840290      4.597625
  H      -2.657146     -1.801760      3.564689
  H      -1.170000     -2.162699      0.905420
  H      -1.335448     -0.691967      1.855511
  H      -4.155982     -0.626549      2.692742
  H      -6.274419     -0.120145      1.560202
  H      -6.538898     -0.580990     -0.890071
  H      -4.614289     -1.513532     -2.180531
  H      -2.466466     -1.998813     -1.019890
  H      -8.104247     -7.132781      6.940998
  H      -8.907899     -6.574790      5.471234
  H      -7.446285     -7.587497      5.349904
  H      -6.330070     -5.642997      6.578782
  H      -6.511214     -3.797993      5.098719
  H      -7.646697     -4.065267      2.972786
  H      -8.323978     -5.628762      3.432165
  H     -10.603479     -5.480405      3.772661
  H     -12.602073     -4.347560      4.698895
  H     -12.363107     -2.171833      5.893017
  H     -10.102102     -1.149884      6.146749
  H      -8.108837     -2.275336      5.221425
  H      -2.327401     -7.063633      8.381376
  H      -3.741813     -7.062914      7.283263
  H      -3.935014     -6.720016      9.025522
  H      -3.966640     -4.671015      7.853775
  H      -2.381214     -3.644755      6.757753
  H      -0.128084     -4.886056      6.279398
  H      -0.551737     -5.892118      7.671275
  H      -0.440098     -4.958554      9.944059
  H       0.305145     -3.114251     11.433520
  H       0.931495     -0.902621     10.470035
  H       0.813011     -0.558005      7.999990
  H       0.076686     -2.394203      6.524117
  N      -4.141307     -2.962027      5.143853
  N      -4.224221     -1.842059      5.690646
  H      -5.081066     -1.749706      6.262638
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.354321198892
  N      -2.716004     -3.681470      2.776999
  C      -2.424283     -4.538342      1.627629
  C      -2.213928     -5.973231      2.105882
  N      -3.263287     -6.338475      3.088897
  C      -4.525634     -6.764083      2.439781
  C      -5.689693     -6.596811      3.405220
  N      -5.611119     -5.281263      4.041858
  Mo     -3.796992     -4.462757      4.243586
  N      -2.607239     -5.324824      5.563264
  C      -1.928605     -6.556532      5.148589
  C      -2.778041     -7.290880      4.117723
  H      -1.754795     -7.239477      5.996814
  H      -0.929415     -6.334828      4.723782
  H      -3.660076     -7.711052      4.619700
  H      -2.218385     -8.122397      3.652836
  H      -6.626030     -6.725315      2.835818
  H      -5.672731     -7.411756      4.153727
  H      -4.675122     -6.100553      1.576200
  H      -4.451743     -7.804474      2.071339
  H      -1.520161     -4.217230      1.087983
  H      -3.247203     -4.496779      0.889858
  H      -1.247367     -6.034634      2.624643
  H      -2.199930     -6.693748      1.268225
  C       0.318762     -3.296712      3.113286
  N      -0.737632     -2.465866      3.672826
  C      -2.007553     -2.395412      2.938152
  C      -1.840849     -1.620809      1.622649
  C      -3.153043     -1.349292      0.925789
  C      -4.257870     -0.851144      1.632216
  C      -5.461849     -0.585992      0.984082
  C      -5.588140     -0.815314     -0.387583
  C      -4.501228     -1.316754     -1.107082
  C      -3.294980     -1.578487     -0.450891
  C      -7.888552     -6.764017      5.928766
  N      -7.156715     -5.504232      5.993234
  C      -6.810544     -4.799914      4.758511
  C      -8.025254     -4.668824      3.819451
  C      -9.214796     -3.972929      4.430429
  C     -10.486899     -4.562348      4.374462
  C     -11.607567     -3.916838      4.901694
  C     -11.474300     -2.661434      5.497103
  C     -10.213572     -2.061165      5.558928
  C      -9.096163     -2.710393      5.032174
  C      -3.273159     -6.581447      8.177322
  N      -3.073308     -5.146765      7.995008
  C      -2.231644     -4.737843      6.864659
  C      -0.732559     -4.919789      7.210811
  C      -0.236326     -3.825142      8.118559
  C      -0.197365     -3.981110      9.511507
  C       0.231451     -2.941630     10.339165
  C       0.626766     -1.723892      9.785761
  C       0.589821     -1.553916      8.398739
  C       0.162714     -2.595975      7.576437
  H       0.009465     -4.332304      2.863039
  H       1.133937     -3.366835      3.850146
  H       0.737181     -2.829540      2.206138
  H      -0.947983     -2.795651      4.618711
  H      -2.652654     -1.792071      3.587737
  H      -1.162711     -2.141009      0.930034
  H      -1.346364     -0.671116      1.878283
  H      -4.183863     -0.673907      2.705981
  H      -6.305430     -0.194938      1.555704
  H      -6.534823     -0.614025     -0.893857
  H      -4.589284     -1.503408     -2.183410
  H      -2.446781     -1.975006     -1.016261
  H      -8.057005     -7.117137      6.956572
  H      -8.878949     -6.600515      5.484503
  H      -7.393312     -7.579095      5.363236
  H      -6.313644     -5.604887      6.560240
  H      -6.531835     -3.783568      5.067928
  H      -7.675453     -4.102207      2.944499
  H      -8.342015     -5.655719      3.445543
  H     -10.600257     -5.546486      3.907402
  H     -12.587409     -4.397153      4.844581
  H     -12.348594     -2.152271      5.907713
  H     -10.100232     -1.079218      6.019980
  H      -8.119558     -2.222671      5.079327
  H      -2.316930     -7.071530      8.413671
  H      -3.716321     -7.095565      7.300309
  H      -3.937249     -6.739835      9.035803
  H      -3.984815     -4.700985      7.867354
  H      -2.406316     -3.658124      6.769154
  H      -0.152161     -4.904535      6.275432
  H      -0.565964     -5.903653      7.675806
  H      -0.516031     -4.927057      9.950778
  H       0.256104     -3.082374     11.421145
  H       0.962430     -0.911388     10.430935
  H       0.895180     -0.607585      7.952005
  H       0.137975     -2.445479      6.493195
  N      -4.152329     -2.960214      5.154476
  N      -4.237486     -1.845788      5.712578
  H      -5.109991     -1.752891      6.263752
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.354388735531
  N      -2.699926     -3.673754      2.793031
  C      -2.412566     -4.521687      1.634817
  C      -2.204888     -5.960415      2.101698
  N      -3.256759     -6.331303      3.080891
  C      -4.517476     -6.747696      2.422625
  C      -5.686988     -6.579294      3.381606
  N      -5.607207     -5.265804      4.020123
  Mo     -3.789125     -4.463113      4.247805
  N      -2.606655     -5.338348      5.567593
  C      -1.926740     -6.564870      5.143489
  C      -2.774537     -7.290699      4.103897
  H      -1.756371     -7.255615      5.985403
  H      -0.924833     -6.340321      4.723128
  H      -3.659833     -7.715328      4.599606
  H      -2.212245     -8.119052      3.634140
  H      -6.620434     -6.703580      2.806435
  H      -5.677662     -7.395958      4.128691
  H      -4.658649     -6.076782      1.563039
  H      -4.445945     -7.785606      2.047882
  H      -1.508438     -4.198645      1.095240
  H      -3.238475     -4.472061      0.899319
  H      -1.238303     -6.026911      2.620409
  H      -2.189703     -6.673662      1.257304
  C       0.328015     -3.285066      3.095189
  N      -0.718107     -2.440014      3.662663
  C      -2.003185     -2.380749      2.948956
  C      -1.866527     -1.603439      1.628370
  C      -3.189594     -1.362509      0.941102
  C      -4.294365     -0.875033      1.650752
  C      -5.510410     -0.645469      0.997511
  C      -5.641141     -0.890179     -0.372866
  C      -4.547121     -1.369679     -1.084638
  C      -3.340752     -1.612041     -0.436597
  C      -7.875931     -6.734506      5.929342
  N      -7.147639     -5.474872      5.973961
  C      -6.806381     -4.784218      4.732569
  C      -8.019617     -4.671546      3.790803
  C      -9.206527     -3.962854      4.396998
  C     -10.462548     -4.575233      4.430857
  C     -11.575859     -3.918964      4.964529
  C     -11.439229     -2.630238      5.489021
  C     -10.186546     -2.006421      5.468027
  C      -9.089423     -2.665101      4.919658
  C      -3.261574     -6.598042      8.193321
  N      -3.061663     -5.163860      8.002508
  C      -2.227061     -4.752789      6.871630
  C      -0.730131     -4.928459      7.213129
  C      -0.245841     -3.839234      8.135975
  C      -0.212424     -4.007257      9.525623
  C       0.214131     -2.973389     10.361710
  C       0.613569     -1.748775      9.820677
  C       0.580511     -1.566984      8.437370
  C       0.156156     -2.603769      7.607213
  H       0.009263     -4.317199      2.863593
  H       1.158545     -3.352718      3.818677
  H       0.734430     -2.835047      2.176648
  H      -0.912548     -2.744853      4.618571
  H      -2.644435     -1.783706      3.610029
  H      -1.186742     -2.112052      0.931797
  H      -1.385132     -0.641387      1.874776
  H      -4.214650     -0.682000      2.725230
  H      -6.355263     -0.263010      1.565237
  H      -6.584948     -0.701256     -0.872805
  H      -4.629348     -1.555182     -2.150005
  H      -2.490073     -1.996103     -1.001735
  H      -8.042402     -7.075085      6.959207
  H      -8.868306     -6.573008      5.479405
  H      -7.382667     -7.556551      5.383585
  H      -6.302641     -5.566653      6.542684
  H      -6.537727     -3.764367      5.032718
  H      -7.663705     -4.121575      2.900624
  H      -8.337605     -5.660418      3.437551
  H     -10.573087     -5.584070      4.025709
  H     -12.552119     -4.416967      4.969229
  H     -12.304001     -2.113619      5.909375
  H     -10.070518     -0.997441      5.873184
  H      -8.126380     -2.161356      4.889654
  H      -2.307017     -7.087084      8.441740
  H      -3.706178     -7.123791      7.320086
  H      -3.926271     -6.745377      9.043712
  H      -3.973402     -4.716611      7.881689
  H      -2.407942     -3.672465      6.777749
  H      -0.150804     -4.892638      6.271691
  H      -0.552634     -5.921032      7.664409
  H      -0.532171     -4.958536      9.955541
  H       0.234026     -3.123350     11.441206
  H       0.948741     -0.941555     10.472121
  H       0.889757     -0.616585      7.997486
  H       0.142651     -2.445585      6.524664
  N      -4.146124     -2.963100      5.167961
  N      -4.229392     -1.847006      5.732683
  H      -5.111827     -1.742505      6.267472
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.354925406057
  N      -2.704128     -3.667909      2.809747
  C      -2.400141     -4.508981      1.651615
  C      -2.187275     -5.948099      2.115222
  N      -3.245931     -6.328354      3.082733
  C      -4.497253     -6.745683      2.408264
  C      -5.677895     -6.587753      3.354521
  N      -5.610850     -5.278340      4.002016
  Mo     -3.797780     -4.469435      4.254818
  N      -2.622283     -5.347262      5.581379
  C      -1.933901     -6.567486      5.153631
  C      -2.768304     -7.291905      4.103730
  H      -1.762547     -7.262260      5.992388
  H      -0.931807     -6.334060      4.739695
  H      -3.655443     -7.725979      4.587082
  H      -2.196193     -8.113493      3.634092
  H      -6.604691     -6.710892      2.768536
  H      -5.673260     -7.410019      4.095718
  H      -4.631625     -6.069776      1.551563
  H      -4.416672     -7.781517      2.028849
  H      -1.492789     -4.177132      1.124017
  H      -3.218378     -4.461702      0.907454
  H      -1.224819     -6.011946      2.641706
  H      -2.161644     -6.657985      1.268298
  C       0.310156     -3.253861      3.117989
  N      -0.737039     -2.408993      3.670867
  C      -2.026613     -2.364043      2.964797
  C      -1.906284     -1.579975      1.646661
  C      -3.230311     -1.353018      0.961969
  C      -4.345650     -0.890566      1.670762
  C      -5.559957     -0.665278      1.017324
  C      -5.684615     -0.900678     -0.356690
  C      -4.582339     -1.361542     -1.068416
  C      -3.371456     -1.588775     -0.414516
  C      -7.842429     -6.773919      5.931162
  N      -7.141127     -5.494491      5.965362
  C      -6.815016     -4.809707      4.714113
  C      -8.037141     -4.716315      3.774622
  C      -9.207869     -3.967205      4.360959
  C     -10.461935     -4.568388      4.490875
  C     -11.548120     -3.869795      5.019752
  C     -11.387010     -2.548353      5.437114
  C     -10.135551     -1.934428      5.317474
  C      -9.065544     -2.636623      4.777001
  C      -3.254125     -6.600113      8.220030
  N      -3.068699     -5.165404      8.016804
  C      -2.237627     -4.758256      6.881282
  C      -0.738359     -4.937251      7.217219
  C      -0.236763     -3.854347      8.132225
  C      -0.228223     -4.011087      9.523257
  C       0.214496     -2.985050     10.357577
  C       0.655961     -1.778220      9.814086
  C       0.647761     -1.607146      8.428651
  C       0.208279     -2.637590      7.599619
  H      -0.007247     -4.298111      2.915669
  H       1.138800     -3.298353      3.840522
  H       0.710511     -2.820254      2.186381
  H      -0.921645     -2.701115      4.631684
  H      -2.674256     -1.777952      3.630546
  H      -1.217965     -2.075530      0.948100
  H      -1.440939     -0.612579      1.897643
  H      -4.277373     -0.715281      2.740396
  H      -6.414404     -0.302657      1.581574
  H      -6.633646     -0.724696     -0.863052
  H      -4.667955     -1.553884     -2.146132
  H      -2.515779     -1.959098     -0.982111
  H      -7.991688     -7.112923      6.965008
  H      -8.839411     -6.637372      5.492507
  H      -7.341720     -7.591085      5.382152
  H      -6.290875     -5.561550      6.525887
  H      -6.560452     -3.782060      5.008028
  H      -7.684248     -4.198695      2.865006
  H      -8.369188     -5.709467      3.462661
  H     -10.590340     -5.600725      4.169145
  H     -12.519882     -4.359471      5.105790
  H     -12.228672     -1.998513      5.853392
  H      -9.997771     -0.899845      5.640331
  H      -8.097506     -2.143928      4.672170
  H      -2.295839     -7.077197      8.480906
  H      -3.676728     -7.137880      7.346988
  H      -3.929176     -6.752091      9.074576
  H      -3.979911     -4.725246      7.901328
  H      -2.416771     -3.678441      6.783676
  H      -0.166061     -4.908275      6.276244
  H      -0.563925     -5.925070      7.669896
  H      -0.582601     -4.947444      9.956085
  H       0.212033     -3.125666     11.440286
  H       1.002223     -0.976379     10.466363
  H       0.987603     -0.669634      7.987288
  H       0.218043     -2.489706      6.515163
  N      -4.177455     -2.976831      5.178517
  N      -4.274396     -1.865227      5.754486
  H      -5.166251     -1.775424      6.274580
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.356530523509
  N      -2.707145     -3.608876      2.800563
  C      -2.395626     -4.452364      1.644064
  C      -2.170288     -5.889380      2.105219
  N      -3.226810     -6.276794      3.072305
  C      -4.480453     -6.694915      2.401343
  C      -5.656768     -6.545064      3.355685
  N      -5.590602     -5.238122      4.009925
  Mo     -3.779391     -4.422541      4.257071
  N      -2.594584     -5.307714      5.570132
  C      -1.909341     -6.528110      5.134984
  C      -2.746091     -7.247086      4.084849
  H      -1.737011     -7.226746      5.970585
  H      -0.907884     -6.294762      4.719983
  H      -3.631730     -7.683823      4.567611
  H      -2.175550     -8.065760      3.608773
  H      -6.586484     -6.666866      2.773553
  H      -5.646074     -7.371104      4.092339
  H      -4.621092     -6.016124      1.548377
  H      -4.398635     -7.728539      2.016978
  H      -1.494694     -4.110956      1.111817
  H      -3.216695     -4.416244      0.903389
  H      -1.207254     -5.948186      2.630450
  H      -2.142177     -6.597562      1.257313
  C       0.277485     -3.033060      3.159519
  N      -0.823059     -2.209334      3.636574
  C      -2.096516     -2.268591      2.911471
  C      -1.988308     -1.544237      1.560288
  C      -3.305662     -1.421185      0.833670
  C      -4.459553     -0.957412      1.483934
  C      -5.664286     -0.821064      0.790898
  C      -5.743524     -1.153014     -0.563993
  C      -4.605825     -1.622175     -1.220445
  C      -3.401562     -1.754542     -0.525626
  C      -7.768123     -6.746307      5.975526
  N      -7.098336     -5.450594      5.988418
  C      -6.794173     -4.774493      4.726991
  C      -8.028157     -4.704237      3.804316
  C      -9.180657     -3.934843      4.399265
  C     -10.431594     -4.532199      4.589177
  C     -11.500631     -3.813933      5.131275
  C     -11.330908     -2.477220      5.495479
  C     -10.087610     -1.865600      5.307880
  C      -9.028019     -2.587502      4.761982
  C      -3.299465     -6.600993      8.148023
  N      -3.072206     -5.168041      7.998561
  C      -2.218936     -4.748557      6.883553
  C      -0.725217     -4.969012      7.229285
  C      -0.218273     -3.949937      8.212774
  C      -0.252543     -4.184703      9.593557
  C       0.189542     -3.217441     10.497209
  C       0.673414     -1.992487     10.034296
  C       0.711003     -1.744301      8.659767
  C       0.270895     -2.716288      7.760952
  H       0.025928     -4.104735      3.038908
  H       1.100862     -2.970113      3.887433
  H       0.659582     -2.654582      2.198760
  H      -1.016152     -2.451099      4.608776
  H      -2.782894     -1.688141      3.540522
  H      -1.259215     -2.039433      0.902235
  H      -1.578493     -0.543357      1.772029
  H      -4.423912     -0.700090      2.542119
  H      -6.547357     -0.446107      1.309750
  H      -6.686437     -1.046484     -1.103494
  H      -4.656420     -1.889659     -2.280797
  H      -2.515297     -2.125718     -1.048221
  H      -7.898604     -7.076066      7.016188
  H      -8.773833     -6.642804      5.546440
  H      -7.247935     -7.556625      5.428553
  H      -6.240736     -5.494977      6.539737
  H      -6.547670     -3.740611      5.005786
  H      -7.691805     -4.211052      2.878886
  H      -8.369239     -5.709157      3.520851
  H     -10.571339     -5.577802      4.304371
  H     -12.467965     -4.300978      5.267409
  H     -12.162597     -1.912214      5.919881
  H      -9.945320     -0.818894      5.585517
  H      -8.062330     -2.097076      4.610470
  H      -2.357355     -7.114411      8.396121
  H      -3.730221     -7.091509      7.252368
  H      -3.986370     -6.763849      8.989907
  H      -3.972483     -4.697677      7.889985
  H      -2.377357     -3.663937      6.810530
  H      -0.138244     -4.900399      6.300849
  H      -0.575301     -5.982982      7.630224
  H      -0.640237     -5.135818      9.962788
  H       0.154948     -3.419653     11.569568
  H       1.020020     -1.236866     10.740577
  H       1.086521     -0.792062      8.282241
  H       0.314622     -2.508796      6.687231
  N      -4.161627     -2.940403      5.193629
  N      -4.265676     -1.837762      5.780085
  H      -5.160496     -1.759199      6.296579
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.357469672874
  N      -2.710531     -3.564523      2.820462
  C      -2.377492     -4.401850      1.664079
  C      -2.139764     -5.838115      2.118006
  N      -3.203610     -6.243671      3.069503
  C      -4.452000     -6.655412      2.384121
  C      -5.634886     -6.520096      3.333536
  N      -5.574060     -5.221918      4.006512
  Mo     -3.766644     -4.405483      4.274692
  N      -2.581460     -5.303844      5.577715
  C      -1.897884     -6.522748      5.133373
  C      -2.730252     -7.228264      4.071825
  H      -1.730566     -7.230087      5.962822
  H      -0.894088     -6.288273      4.725149
  H      -3.619281     -7.669253      4.544320
  H      -2.158508     -8.041679      3.588463
  H      -6.560689     -6.632684      2.742847
  H      -5.629091     -7.356506      4.058185
  H      -4.588638     -5.965892      1.539153
  H      -4.365496     -7.683636      1.986857
  H      -1.474677     -4.047202      1.143549
  H      -3.190500     -4.371964      0.914526
  H      -1.181703     -5.890821      2.653745
  H      -2.095351     -6.538704      1.264536
  C       0.209042     -2.939059      3.199909
  N      -0.889339     -2.083302      3.629247
  C      -2.155350     -2.199133      2.904633
  C      -2.062408     -1.502323      1.537110
  C      -3.376479     -1.450588      0.794311
  C      -4.551628     -0.998522      1.417076
  C      -5.755362     -0.931891      0.713799
  C      -5.812966     -1.323971     -0.625799
  C      -4.653796     -1.782130     -1.256620
  C      -3.449735     -1.842224     -0.549403
  C      -7.707828     -6.737054      6.002291
  N      -7.077928     -5.421645      5.988338
  C      -6.784829     -4.762277      4.714848
  C      -8.021971     -4.718356      3.796371
  C      -9.154888     -3.912303      4.379004
  C     -10.402261     -4.491948      4.644033
  C     -11.448880     -3.737287      5.182275
  C     -11.263782     -2.382372      5.462845
  C     -10.027463     -1.787729      5.194117
  C      -8.986246     -2.545623      4.656348
  C      -3.315928     -6.612235      8.130276
  N      -3.061131     -5.182535      8.006478
  C      -2.203731     -4.760239      6.895247
  C      -0.709925     -4.995853      7.229040
  C      -0.196052     -4.009481      8.241624
  C      -0.235771     -4.285486      9.615045
  C       0.207610     -3.346384     10.548545
  C       0.696983     -2.108709     10.122974
  C       0.741147     -1.819996      8.756282
  C       0.299220     -2.764223      7.827282
  H      -0.041755     -4.017877      3.163192
  H       1.043892     -2.820096      3.905831
  H       0.572805     -2.636722      2.207058
  H      -1.086797     -2.271482      4.613578
  H      -2.864085     -1.629226      3.519032
  H      -1.306538     -1.983806      0.898715
  H      -1.695669     -0.481374      1.729408
  H      -4.530474     -0.692457      2.465760
  H      -6.655299     -0.562585      1.211964
  H      -6.755276     -1.271359     -1.174927
  H      -4.686131     -2.093857     -2.302130
  H      -2.545764     -2.202108     -1.049814
  H      -7.825301     -7.050320      7.050014
  H      -8.717957     -6.676242      5.574272
  H      -7.161199     -7.541232      5.470760
  H      -6.218993     -5.433387      6.540171
  H      -6.551530     -3.720818      4.976435
  H      -7.689284     -4.263570      2.851417
  H      -8.376211     -5.731952      3.553825
  H     -10.557339     -5.551676      4.421132
  H     -12.412241     -4.210784      5.380606
  H     -12.079368     -1.789644      5.883267
  H      -9.875231     -0.726853      5.402844
  H      -8.024068     -2.069460      4.444494
  H      -2.383010     -7.148466      8.362362
  H      -3.761047     -7.075432      7.226882
  H      -4.003295     -6.777997      8.971313
  H      -3.952973     -4.691255      7.912825
  H      -2.351272     -3.673521      6.833309
  H      -0.128370     -4.896612      6.300649
  H      -0.560847     -6.022869      7.595563
  H      -0.627674     -5.246687      9.954307
  H       0.169992     -3.581169     11.614187
  H       1.044130     -1.374803     10.852515
  H       1.122061     -0.857500      8.409451
  H       0.343313     -2.526995      6.760165
  N      -4.162735     -2.941319      5.231951
  N      -4.283757     -1.852239      5.838220
  H      -5.187470     -1.790782      6.340576
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.358293494810
  N      -2.709893     -3.539072      2.832974
  C      -2.358159     -4.372509      1.678035
  C      -2.115295     -5.808433      2.127825
  N      -3.186049     -6.227285      3.065066
  C      -4.431109     -6.627838      2.367047
  C      -5.619206     -6.499073      3.311311
  N      -5.556219     -5.208887      3.999589
  Mo     -3.748617     -4.402476      4.286581
  N      -2.565803     -5.314814      5.580690
  C      -1.890430     -6.536746      5.130556
  C      -2.722454     -7.225912      4.058462
  H      -1.733358     -7.251735      5.955561
  H      -0.882329     -6.308285      4.730039
  H      -3.616475     -7.666219      4.522019
  H      -2.153665     -8.037464      3.568629
  H      -6.541682     -6.597972      2.712916
  H      -5.623192     -7.344374      4.025483
  H      -4.561345     -5.928868      1.528770
  H      -4.344846     -7.651923      1.959097
  H      -1.449815     -4.010933      1.171783
  H      -3.160776     -4.344644      0.917305
  H      -1.163187     -5.858897      2.674304
  H      -2.056891     -6.502698      1.269847
  C       0.156513     -2.861009      3.246558
  N      -0.945501     -1.983996      3.626024
  C      -2.204693     -2.152910      2.896269
  C      -2.130310     -1.467102      1.520100
  C      -3.443740     -1.467137      0.774244
  C      -4.629517     -1.033234      1.389259
  C      -5.836599     -1.017724      0.689903
  C      -5.886542     -1.443721     -0.640201
  C      -4.715491     -1.881379     -1.264775
  C      -3.508382     -1.889496     -0.559879
  C      -7.627635     -6.709052      6.050368
  N      -7.048010     -5.371816      5.993028
  C      -6.771236     -4.745894      4.698886
  C      -8.015632     -4.743502      3.789654
  C      -9.131062     -3.898144      4.348795
  C     -10.366829     -4.455937      4.702216
  C     -11.392562     -3.662540      5.224143
  C     -11.199626     -2.290969      5.397023
  C      -9.975953     -1.718574      5.037245
  C      -8.953801     -2.514926      4.518086
  C      -3.323062     -6.635572      8.110629
  N      -3.048479     -5.207890      8.008965
  C      -2.187797     -4.782291      6.902165
  C      -0.694460     -5.023698      7.229945
  C      -0.182869     -4.059277      8.264150
  C      -0.224416     -4.364827      9.631301
  C       0.212653     -3.442761     10.584925
  C       0.696644     -2.193532     10.185538
  C       0.742966     -1.875951      8.825521
  C       0.307032     -2.803229      7.876161
  H      -0.087525     -3.941789      3.294282
  H       1.001222     -2.682835      3.926216
  H       0.500192     -2.633458      2.227173
  H      -1.149053     -2.124602      4.618572
  H      -2.935962     -1.597875      3.499092
  H      -1.354927     -1.927119      0.889625
  H      -1.801559     -0.432412      1.705263
  H      -4.611565     -0.700496      2.430901
  H      -6.745250     -0.662993      1.183350
  H      -6.831485     -1.431285     -1.186886
  H      -4.740179     -2.216209     -2.302359
  H      -2.594841     -2.232093     -1.053862
  H      -7.728795     -6.994422      7.107622
  H      -8.640966     -6.703425      5.625061
  H      -7.050579     -7.507179      5.542701
  H      -6.188028     -5.338273      6.543102
  H      -6.552596     -3.694274      4.930698
  H      -7.691995     -4.340804      2.818133
  H      -8.379653     -5.765933      3.605876
  H     -10.529074     -5.528494      4.562899
  H     -12.346508     -4.119084      5.494882
  H     -11.999128     -1.668545      5.804169
  H      -9.818792     -0.645309      5.159661
  H      -8.001467     -2.057034      4.235411
  H      -2.396359     -7.188336      8.327735
  H      -3.778984     -7.076135      7.200658
  H      -4.009977     -6.807034      8.951416
  H      -3.932295     -4.700828      7.928449
  H      -2.328235     -3.694159      6.847928
  H      -0.117320     -4.895704      6.302448
  H      -0.541217     -6.059471      7.568671
  H      -0.612359     -5.335171      9.948785
  H       0.173825     -3.700078     11.645342
  H       1.038225     -1.472468     10.930680
  H       1.120351     -0.904005      8.501146
  H       0.348418     -2.547010      6.813480
  N      -4.151781     -2.951802      5.260678
  N      -4.287013     -1.874648      5.884975
  H      -5.199198     -1.826099      6.372570
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.358996766556
  N      -2.705852     -3.516305      2.840032
  C      -2.333927     -4.345190      1.687852
  C      -2.087631     -5.780487      2.136716
  N      -3.165471     -6.212318      3.059578
  C      -4.407102     -6.601490      2.349531
  C      -5.600789     -6.475283      3.287403
  N      -5.533796     -5.191323      3.987432
  Mo     -3.725102     -4.399976      4.293395
  N      -2.548403     -5.326300      5.581573
  C      -1.882226     -6.552431      5.129216
  C      -2.712388     -7.224182      4.044841
  H      -1.739594     -7.274158      5.950838
  H      -0.867968     -6.332187      4.739966
  H      -3.612210     -7.663008      4.498392
  H      -2.146535     -8.034422      3.549468
  H      -6.519240     -6.560122      2.681061
  H      -5.617108     -7.327885      3.992740
  H      -4.530068     -5.895099      1.516354
  H      -4.321925     -7.622390      1.933242
  H      -1.417702     -3.978322      1.198672
  H      -3.123838     -4.318223      0.913802
  H      -1.142492     -5.827920      2.695344
  H      -2.013525     -6.469472      1.275423
  C       0.113963     -2.782488      3.284515
  N      -0.994999     -1.895953      3.622187
  C      -2.248857     -2.113854      2.888616
  C      -2.197970     -1.433438      1.507491
  C      -3.515061     -1.476453      0.769807
  C      -4.703737     -1.062120      1.390940
  C      -5.918933     -1.090525      0.706815
  C      -5.973209     -1.540651     -0.615819
  C      -4.798295     -1.955705     -1.247430
  C      -3.583836     -1.920813     -0.556904
  C      -7.518685     -6.653287      6.118952
  N      -7.005919     -5.292912      5.999572
  C      -6.751698     -4.719761      4.676467
  C      -8.006442     -4.777113      3.783014
  C      -9.112937     -3.898944      4.307626
  C     -10.326132     -4.436380      4.756144
  C     -11.340224     -3.611152      5.249097
  C     -11.158068     -2.228216      5.296521
  C      -9.956233     -1.677278      4.841591
  C      -8.945520     -2.505319      4.352269
  C      -3.367013     -6.633337      8.092988
  N      -3.050966     -5.212879      8.005805
  C      -2.172820     -4.803056      6.907487
  C      -0.686818     -5.072576      7.245220
  C      -0.169172     -4.125828      8.292309
  C      -0.225999     -4.440121      9.656752
  C       0.215758     -3.529571     10.619095
  C       0.719517     -2.284682     10.230463
  C       0.781538     -1.959117      8.873268
  C       0.340787     -2.874600      7.915114
  H      -0.120236     -3.860690      3.403148
  H       0.966802     -2.551611      3.937244
  H       0.437377     -2.617027      2.246220
  H      -1.203804     -2.000048      4.618635
  H      -3.000482     -1.576855      3.483405
  H      -1.409301     -1.869840      0.876844
  H      -1.903494     -0.388373      1.690150
  H      -4.679304     -0.710756      2.426114
  H      -6.829928     -0.753529      1.206781
  H      -6.924375     -1.563209     -1.150493
  H      -4.825149     -2.306589     -2.279965
  H      -2.667185     -2.246557     -1.055124
  H      -7.603372     -6.896463      7.187809
  H      -8.531195     -6.719817      5.696746
  H      -6.901736     -7.442284      5.646041
  H      -6.146344     -5.198146      6.543656
  H      -6.551690     -3.655748      4.864618
  H      -7.699023     -4.436641      2.782140
  H      -8.370434     -5.808907      3.671614
  H     -10.478968     -5.517874      4.717067
  H     -12.276717     -4.051633      5.596952
  H     -11.948294     -1.581203      5.680820
  H      -9.807776     -0.596174      4.865330
  H      -8.011215     -2.064754      3.994442
  H      -2.456129     -7.214346      8.303140
  H      -3.835125     -7.050074      7.177443
  H      -4.059532     -6.795055      8.931202
  H      -3.917791     -4.677997      7.929069
  H      -2.289815     -3.712132      6.853265
  H      -0.103490     -4.939146      6.322002
  H      -0.551235     -6.115026      7.570522
  H      -0.629555     -5.407223      9.964051
  H       0.164481     -3.792444     11.677590
  H       1.064419     -1.572190     10.982214
  H       1.175385     -0.990238      8.559558
  H       0.391996     -2.617355      6.852904
  N      -4.134247     -2.959749      5.280209
  N      -4.285193     -1.893839      5.920484
  H      -5.207074     -1.855870      6.389991
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.359613707131
  N      -2.698939     -3.509956      2.858937
  C      -2.312226     -4.329178      1.705529
  C      -2.065613     -5.766339      2.149588
  N      -3.149058     -6.211585      3.059283
  C      -4.387196     -6.588166      2.337156
  C      -5.587808     -6.461439      3.266082
  N      -5.514663     -5.183583      3.977153
  Mo     -3.703539     -4.413248      4.307762
  N      -2.535065     -5.356471      5.590783
  C      -1.877090     -6.584880      5.132899
  C      -2.704918     -7.237190      4.034435
  H      -1.749453     -7.315570      5.949085
  H      -0.856687     -6.371457      4.755983
  H      -3.609848     -7.676351      4.477397
  H      -2.141391     -8.044488      3.531535
  H      -6.500483     -6.530266      2.649595
  H      -5.621024     -7.321227      3.962478
  H      -4.500841     -5.874821      1.508660
  H      -4.304225     -7.606085      1.913159
  H      -1.388008     -3.958763      1.233229
  H      -3.090776     -4.296893      0.920113
  H      -1.126601     -5.813263      2.718388
  H      -1.978342     -6.448556      1.283945
  C       0.100232     -2.727841      3.284647
  N      -1.015897     -1.850756      3.625116
  C      -2.276216     -2.098877      2.905194
  C      -2.265558     -1.411195      1.526646
  C      -3.598711     -1.480536      0.820508
  C      -4.777059     -1.085559      1.472291
  C      -6.010248     -1.142567      0.823115
  C      -6.092653     -1.601070     -0.495695
  C      -4.928274     -1.994435     -1.157710
  C      -3.696180     -1.932741     -0.501930
  C      -7.415904     -6.580803      6.177683
  N      -6.981707     -5.200193      5.996584
  C      -6.736429     -4.692089      4.645475
  C      -7.993794     -4.809521      3.760373
  C      -9.096714     -3.895674      4.227961
  C     -10.288965     -4.398029      4.762520
  C     -11.297422     -3.538265      5.203907
  C     -11.128758     -2.155684      5.113539
  C      -9.946026     -1.640832      4.573660
  C      -8.942413     -2.503622      4.135042
  C      -3.367852     -6.660917      8.090859
  N      -3.037082     -5.242937      8.014490
  C      -2.155428     -4.837203      6.918756
  C      -0.671530     -5.115301      7.260354
  C      -0.152240     -4.170737      8.308801
  C      -0.214607     -4.481012      9.673615
  C       0.229810     -3.570163     10.634079
  C       0.741802     -2.329982     10.242814
  C       0.809510     -2.008530      8.885196
  C       0.366430     -2.923928      7.928954
  H      -0.117867     -3.806078      3.430389
  H       0.963552     -2.469352      3.913000
  H       0.397105     -2.579720      2.235269
  H      -1.213520     -1.947108      4.624276
  H      -3.033928     -1.582216      3.509825
  H      -1.479111     -1.823901      0.877464
  H      -1.993424     -0.360694      1.712656
  H      -4.728975     -0.728238      2.503578
  H      -6.912470     -0.822778      1.347833
  H      -7.057652     -1.646598     -1.002785
  H      -4.976816     -2.350450     -2.188589
  H      -2.787740     -2.243694     -1.023476
  H      -7.500841     -6.777311      7.255754
  H      -8.415760     -6.729134      5.746292
  H      -6.745595     -7.352057      5.751339
  H      -6.131388     -5.036828      6.539137
  H      -6.552523     -3.617282      4.783574
  H      -7.692094     -4.540070      2.735700
  H      -8.358499     -5.845265      3.724525
  H     -10.428962     -5.478913      4.834151
  H     -12.218214     -3.950933      5.621000
  H     -11.914171     -1.481654      5.457732
  H      -9.807856     -0.561174      4.489949
  H      -8.024218     -2.092431      3.708162
  H      -2.461244     -7.252066      8.291289
  H      -3.843170     -7.064238      7.172948
  H      -4.058462     -6.824013      8.930103
  H      -3.896413     -4.696165      7.944697
  H      -2.263414     -3.745305      6.864408
  H      -0.087479     -4.979991      6.337420
  H      -0.540280     -6.159538      7.581808
  H      -0.624902     -5.444714      9.981962
  H       0.173749     -3.829010     11.693265
  H       1.088759     -1.617082     10.992978
  H       1.210686     -1.043009      8.570878
  H       0.422247     -2.674047      6.865206
  N      -4.117661     -2.983736      5.307923
  N      -4.282815     -1.929647      5.964683
  H      -5.216566     -1.896820      6.410337
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.360211222219
  N      -2.691906     -3.507289      2.883048
  C      -2.291849     -4.315383      1.727550
  C      -2.045329     -5.754764      2.166499
  N      -3.134547     -6.212522      3.062892
  C      -4.367771     -6.578268      2.327826
  C      -5.576630     -6.449702      3.245474
  N      -5.499359     -5.176750      3.965576
  Mo     -3.686746     -4.427570      4.324491
  N      -2.526864     -5.386314      5.604207
  C      -1.874900     -6.615711      5.141070
  C      -2.698666     -7.250278      4.028506
  H      -1.762260     -7.355100      5.951692
  H      -0.848515     -6.408036      4.777106
  H      -3.608250     -7.690904      4.460608
  H      -2.135895     -8.053928      3.518866
  H      -6.481808     -6.504821      2.617471
  H      -5.627680     -7.315615      3.933806
  H      -4.471353     -5.859716      1.502579
  H      -4.285802     -7.593858      1.898199
  H      -1.360810     -3.942255      1.270309
  H      -3.060436     -4.276770      0.932536
  H      -1.112398     -5.800145      2.745397
  H      -1.944976     -6.431074      1.297552
  C       0.099590     -2.673400      3.280193
  N      -1.028618     -1.817865      3.634823
  C      -2.296906     -2.090840      2.933094
  C      -2.331356     -1.396166      1.558866
  C      -3.684474     -1.487558      0.893554
  C      -4.847013     -1.104933      1.580744
  C      -6.099623     -1.184354      0.972562
  C      -6.218070     -1.652694     -0.340233
  C      -5.070698     -2.032260     -1.037098
  C      -3.818710     -1.949082     -0.422609
  C      -7.302602     -6.504454      6.216491
  N      -6.970348     -5.103904      5.982537
  C      -6.725224     -4.660990      4.608739
  C      -7.981507     -4.834459      3.729649
  C      -9.085584     -3.892836      4.134663
  C     -10.256467     -4.355914      4.745116
  C     -11.264709     -3.469687      5.130433
  C     -11.115154     -2.099539      4.908266
  C      -9.951996     -1.624557      4.294343
  C      -8.950001     -2.514353      3.910913
  C      -3.380621     -6.675221      8.098722
  N      -3.025606     -5.262685      8.028256
  C      -2.140109     -4.868523      6.932106
  C      -0.658978     -5.161592      7.275620
  C      -0.129506     -4.216028      8.318111
  C      -0.194756     -4.513888      9.685233
  C       0.262273     -3.600844     10.637423
  C       0.789900     -2.371418     10.235328
  C       0.860388     -2.062085      8.875031
  C       0.405153     -2.979232      7.927191
  H      -0.094524     -3.754672      3.433862
  H       0.967747     -2.392561      3.892777
  H       0.375053     -2.522409      2.225018
  H      -1.211868     -1.917726      4.635894
  H      -3.055032     -1.594179      3.552726
  H      -1.554905     -1.789458      0.885813
  H      -2.074674     -0.341807      1.745994
  H      -4.770736     -0.740442      2.606832
  H      -6.988116     -0.873965      1.524576
  H      -7.198166     -1.716312     -0.815164
  H      -5.147720     -2.394816     -2.064706
  H      -2.923397     -2.250791     -0.971674
  H      -7.403117     -6.661167      7.299564
  H      -8.273804     -6.750350      5.764158
  H      -6.559730     -7.235525      5.842751
  H      -6.140315     -4.862055      6.527862
  H      -6.556017     -3.578349      4.697549
  H      -7.682025     -4.632945      2.688615
  H      -8.345575     -5.870032      3.763179
  H     -10.378690     -5.426378      4.923136
  H     -12.169362     -3.851120      5.608171
  H     -11.900206     -1.404699      5.208922
  H      -9.828193     -0.555628      4.109055
  H      -8.047789     -2.136234      3.423778
  H      -2.481965     -7.282124      8.288010
  H      -3.869880     -7.063927      7.182009
  H      -4.066632     -6.832104      8.942355
  H      -3.874692     -4.699785      7.964307
  H      -2.235053     -3.775709      6.873963
  H      -0.074073     -5.035526      6.351318
  H      -0.538265     -6.206140      7.600675
  H      -0.617475     -5.469358     10.001709
  H       0.203798     -3.849425     11.698868
  H       1.146842     -1.656845     10.978941
  H       1.274201     -1.104665      8.552932
  H       0.464300     -2.741370      6.860679
  N      -4.108468     -3.008013      5.335341
  N      -4.289098     -1.965629      6.006549
  H      -5.237915     -1.931663      6.419007
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.360758568673
  N      -2.680574     -3.498746      2.898843
  C      -2.269669     -4.298804      1.742415
  C      -2.031552     -5.741358      2.175704
  N      -3.129941     -6.203158      3.058424
  C      -4.359386     -6.554738      2.310586
  C      -5.576083     -6.420461      3.217338
  N      -5.493073     -5.153270      3.947284
  Mo     -3.676806     -4.427446      4.332178
  N      -2.526724     -5.403968      5.609321
  C      -1.883548     -6.635579      5.140188
  C      -2.705292     -7.252474      4.015425
  H      -1.787928     -7.383862      5.945039
  H      -0.851263     -6.436665      4.788045
  H      -3.620034     -7.692201      4.437543
  H      -2.144843     -8.054218      3.500177
  H      -6.474117     -6.462612      2.578925
  H      -5.644759     -7.291782      3.897597
  H      -4.450361     -5.831958      1.487631
  H      -4.281554     -7.568810      1.876963
  H      -1.331512     -3.927563      1.298226
  H      -3.029002     -4.251198      0.939029
  H      -1.104764     -5.789103      2.764367
  H      -1.922317     -6.413832      1.304994
  C       0.104551     -2.625362      3.273146
  N      -1.032898     -1.784196      3.630222
  C      -2.304878     -2.078448      2.946103
  C      -2.368870     -1.392897      1.568520
  C      -3.730719     -1.511081      0.924072
  C      -4.889558     -1.125638      1.617659
  C      -6.148643     -1.231706      1.026811
  C      -6.278517     -1.730143     -0.273103
  C      -5.136318     -2.112960     -0.976034
  C      -3.877098     -2.003096     -0.380181
  C      -7.185832     -6.420663      6.244767
  N      -6.958929     -5.006612      5.966079
  C      -6.717975     -4.614770      4.575756
  C      -7.979187     -4.825510      3.710869
  C      -9.088395     -3.880565      4.091898
  C     -10.225452     -4.326041      4.775096
  C     -11.238030     -3.436145      5.141298
  C     -11.125148     -2.079635      4.828657
  C      -9.994379     -1.622161      4.145450
  C      -8.988565     -2.516303      3.780714
  C      -3.378803     -6.706010      8.088967
  N      -3.018822     -5.294369      8.034081
  C      -2.134697     -4.892881      6.939755
  C      -0.653537     -5.189793      7.282623
  C      -0.124367     -4.250242      8.331002
  C      -0.192432     -4.555047      9.696407
  C       0.266101     -3.649141     10.654741
  C       0.797945     -2.419412     10.261103
  C       0.870375     -2.102183      8.902362
  C       0.414087     -3.012121      7.948530
  H      -0.071742     -3.707970      3.433718
  H       0.972036     -2.328059      3.879946
  H       0.372951     -2.473758      2.216254
  H      -1.206762     -1.878575      4.632902
  H      -3.061685     -1.591479      3.573726
  H      -1.597394     -1.780380      0.886285
  H      -2.124953     -0.333259      1.743869
  H      -4.806497     -0.738230      2.634486
  H      -7.033601     -0.917289      1.582295
  H      -7.263951     -1.814996     -0.733790
  H      -5.222764     -2.498800     -1.994472
  H      -2.985739     -2.307524     -0.935042
  H      -7.306733     -6.548756      7.329634
  H      -8.119171     -6.758993      5.772347
  H      -6.373321     -7.098666      5.917638
  H      -6.153934     -4.688703      6.510724
  H      -6.557423     -3.528268      4.626945
  H      -7.692634     -4.656486      2.660977
  H      -8.334868     -5.862757      3.783283
  H     -10.316424     -5.385230      5.026914
  H     -12.116743     -3.803559      5.675188
  H     -11.914047     -1.381939      5.114421
  H      -9.898471     -0.564097      3.892323
  H      -8.110607     -2.154009      3.240041
  H      -2.480690     -7.317666      8.265560
  H      -3.874915     -7.080920      7.170662
  H      -4.059368     -6.870302      8.934842
  H      -3.866330     -4.727560      7.977437
  H      -2.228863     -3.799797      6.887186
  H      -0.066044     -5.060703      6.360203
  H      -0.534598     -6.236274      7.603000
  H      -0.618959     -5.510640     10.007095
  H       0.205828     -3.903563     11.714640
  H       1.156293     -1.710661     11.009444
  H       1.286757     -1.144045      8.586113
  H       0.475800     -2.766649      6.884020
  N      -4.101119     -3.014755      5.350912
  N      -4.289572     -1.981755      6.033682
  H      -5.257265     -1.928027      6.397661
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.361410026057
  N      -2.669622     -3.490606      2.907738
  C      -2.248411     -4.288722      1.754333
  C      -2.028889     -5.734344      2.185754
  N      -3.141549     -6.189050      3.053842
  C      -4.367192     -6.524603      2.292786
  C      -5.592039     -6.377498      3.187095
  N      -5.502000     -5.114184      3.922419
  Mo     -3.680175     -4.415137      4.332935
  N      -2.543414     -5.409478      5.611981
  C      -1.912547     -6.646229      5.140711
  C      -2.733875     -7.247489      4.006525
  H      -1.837123     -7.401078      5.941780
  H      -0.874120     -6.460676      4.799665
  H      -3.655431     -7.681342      4.420108
  H      -2.178038     -8.051414      3.489616
  H      -6.482438     -6.409302      2.538097
  H      -5.679917     -7.251226      3.862628
  H      -4.442027     -5.801311      1.468687
  H      -4.296687     -7.539372      1.859962
  H      -1.301278     -3.926168      1.322597
  H      -2.996936     -4.230848      0.941697
  H      -1.109586     -5.787217      2.785933
  H      -1.913584     -6.407652      1.316775
  C       0.121799     -2.592827      3.272414
  N      -1.026474     -1.767518      3.627799
  C      -2.297229     -2.069534      2.952186
  C      -2.367584     -1.397352      1.568113
  C      -3.727944     -1.530601      0.922251
  C      -4.893607     -1.131976      1.598771
  C      -6.147903     -1.254947      1.000350
  C      -6.267608     -1.783337     -0.287420
  C      -5.119772     -2.180161     -0.973403
  C      -3.864394     -2.053196     -0.371817
  C      -7.033244     -6.332556      6.258811
  N      -6.946219     -4.908403      5.948863
  C      -6.722100     -4.556041      4.545220
  C      -7.994070     -4.803518      3.705641
  C      -9.118635     -3.879855      4.091566
  C     -10.211053     -4.336505      4.838187
  C     -11.239543     -3.467294      5.211893
  C     -11.186184     -2.119921      4.845592
  C     -10.099017     -1.650720      4.103134
  C      -9.077313     -2.525197      3.730560
  C      -3.388820     -6.721534      8.086298
  N      -3.026680     -5.310618      8.038575
  C      -2.144116     -4.904954      6.943725
  C      -0.664060     -5.212223      7.284768
  C      -0.129803     -4.281421      8.338544
  C      -0.201644     -4.594622      9.701941
  C       0.263353     -3.700074     10.668052
  C       0.805823     -2.472201     10.285112
  C       0.881535     -2.145583      8.928053
  C       0.418973     -3.044190      7.966682
  H      -0.038392     -3.678317      3.425022
  H       0.980305     -2.288117      3.889462
  H       0.399382     -2.427699      2.220198
  H      -1.199414     -1.862261      4.630114
  H      -3.051886     -1.582146      3.580962
  H      -1.596510     -1.791580      0.889214
  H      -2.127141     -0.334299      1.728383
  H      -4.822567     -0.721917      2.607876
  H      -7.038484     -0.929088      1.540842
  H      -7.249989     -1.881435     -0.752956
  H      -5.198776     -2.589721     -1.982959
  H      -2.968722     -2.367522     -0.915399
  H      -7.172044     -6.451788      7.342805
  H      -7.910627     -6.775525      5.765604
  H      -6.140971     -6.922290      5.967376
  H      -6.174439     -4.506393      6.486538
  H      -6.574072     -3.466455      4.564556
  H      -7.734323     -4.642575      2.648579
  H      -8.325883     -5.848430      3.801083
  H     -10.252407     -5.387937      5.135185
  H     -12.083511     -3.843402      5.793548
  H     -11.988409     -1.438509      5.137158
  H     -10.048496     -0.599320      3.811384
  H      -8.230937     -2.156004      3.145722
  H      -2.490457     -7.334988      8.255686
  H      -3.889658     -7.089765      7.168848
  H      -4.064249     -6.888630      8.935275
  H      -3.874559     -4.742707      7.984735
  H      -2.235093     -3.811619      6.895801
  H      -0.071721     -5.087221      6.365011
  H      -0.553382     -6.260288      7.603656
  H      -0.636842     -5.548476     10.005977
  H       0.200395     -3.961915     11.725992
  H       1.169616     -1.772722     11.039477
  H       1.305215     -1.188641      8.618167
  H       0.485256     -2.787013      6.905302
  N      -4.103288     -3.003102      5.352508
  N      -4.294205     -1.974983      6.040778
  H      -5.279922     -1.885413      6.345042
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.361738589744
  N      -2.651835     -3.493360      2.918050
  C      -2.218816     -4.295956      1.771101
  C      -2.015043     -5.742475      2.204805
  N      -3.143813     -6.186994      3.057362
  C      -4.362945     -6.511292      2.280676
  C      -5.599081     -6.350548      3.157906
  N      -5.506649     -5.088566      3.892684
  Mo     -3.682812     -4.410188      4.333593
  N      -2.562873     -5.416142      5.621732
  C      -1.941241     -6.659028      5.155157
  C      -2.757155     -7.250950      4.012321
  H      -1.884257     -7.415985      5.955660
  H      -0.897346     -6.485775      4.825414
  H      -3.686921     -7.677305      4.415633
  H      -2.203177     -8.059281      3.500186
  H      -6.480125     -6.375605      2.495496
  H      -5.705920     -7.222956      3.832820
  H      -4.419624     -5.790423      1.452929
  H      -4.297304     -7.528265      1.852382
  H      -1.264597     -3.939822      1.349839
  H      -2.957017     -4.235128      0.949579
  H      -1.104317     -5.799947      2.817616
  H      -1.892577     -6.418247      1.338872
  C       0.142231     -2.575451      3.245081
  N      -1.009413     -1.761649      3.614723
  C      -2.284295     -2.068699      2.955945
  C      -2.374579     -1.397694      1.571560
  C      -3.743129     -1.534137      0.944887
  C      -4.901922     -1.147402      1.639445
  C      -6.163585     -1.278758      1.058528
  C      -6.297779     -1.801658     -0.229868
  C      -5.156064     -2.185791     -0.934701
  C      -3.893330     -2.051069     -0.349715
  C      -6.907244     -6.247095      6.264049
  N      -6.937950     -4.828576      5.915610
  C      -6.725387     -4.513593      4.500067
  C      -8.001379     -4.798256      3.678903
  C      -9.136700     -3.887677      4.062423
  C     -10.189543     -4.337916      4.868804
  C     -11.227255     -3.478942      5.240652
  C     -11.224239     -2.148688      4.812489
  C     -10.178639     -1.686191      4.009339
  C      -9.146325     -2.550494      3.639125
  C      -3.392174     -6.723326      8.118352
  N      -3.034396     -5.312104      8.052758
  C      -2.156338     -4.912483      6.950954
  C      -0.676975     -5.229370      7.283663
  C      -0.132271     -4.307138      8.339357
  C      -0.204745     -4.627425      9.701241
  C       0.268948     -3.742678     10.672435
  C       0.821635     -2.516659     10.296538
  C       0.898750     -2.183284      8.940952
  C       0.426955     -3.072455      7.974545
  H      -0.006334     -3.663762      3.390919
  H       1.001131     -2.269406      3.860596
  H       0.415035     -2.399549      2.193709
  H      -1.169492     -1.858563      4.619359
  H      -3.032983     -1.583400      3.594469
  H      -1.613661     -1.793141      0.882161
  H      -2.133159     -0.334097      1.725277
  H      -4.821294     -0.743087      2.651267
  H      -7.050086     -0.962755      1.612732
  H      -7.286020     -1.905195     -0.681877
  H      -5.245972     -2.590827     -1.944368
  H      -3.003118     -2.353176     -0.908778
  H      -7.062745     -6.353585      7.347115
  H      -7.727525     -6.778272      5.759523
  H      -5.956090     -6.755545      6.007068
  H      -6.201956     -4.352864      6.443431
  H      -6.587314     -3.422330      4.484802
  H      -7.758234     -4.649766      2.616027
  H      -8.312866     -5.847734      3.798054
  H     -10.190880     -5.375316      5.214216
  H     -12.039664     -3.849609      5.868794
  H     -12.034780     -1.476070      5.101851
  H     -10.168538     -0.648653      3.668686
  H      -8.330804     -2.188216      3.007359
  H      -2.491605     -7.332389      8.291799
  H      -3.896307     -7.103822      7.208236
  H      -4.063246     -6.881552      8.973013
  H      -3.884570     -4.747536      7.996629
  H      -2.243237     -3.819000      6.902013
  H      -0.085414     -5.109067      6.363245
  H      -0.573518     -6.278343      7.601619
  H      -0.647851     -5.579271     10.000841
  H       0.205206     -4.010659     11.728878
  H       1.192502     -1.824992     11.054890
  H       1.330059     -1.228248      8.635055
  H       0.495264     -2.806387      6.915468
  N      -4.110261     -2.995740      5.347719
  N      -4.304898     -1.968872      6.036674
  H      -5.303809     -1.842343      6.278253
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.361778670072
  N      -2.633615     -3.501854      2.921086
  C      -2.212191     -4.317827      1.777672
  C      -2.028471     -5.764485      2.215820
  N      -3.167861     -6.183487      3.067702
  C      -4.386148     -6.503006      2.286997
  C      -5.626352     -6.324715      3.155258
  N      -5.531250     -5.058928      3.877918
  Mo     -3.702561     -4.389987      4.330564
  N      -2.595777     -5.398768      5.632034
  C      -1.982074     -6.648498      5.173902
  C      -2.799591     -7.243531      4.034649
  H      -1.931334     -7.400915      5.978787
  H      -0.937365     -6.484700      4.843143
  H      -3.735508     -7.656574      4.438017
  H      -2.250896     -8.062467      3.533770
  H      -6.504363     -6.353613      2.487857
  H      -5.740160     -7.189113      3.839926
  H      -4.430575     -5.790633      1.451008
  H      -4.328588     -7.525373      1.870265
  H      -1.258332     -3.972359      1.347646
  H      -2.955103     -4.255443      0.960132
  H      -1.118893     -5.833320      2.829349
  H      -1.916778     -6.447049      1.353952
  C       0.187831     -2.604616      3.205137
  N      -0.958910     -1.794821      3.599266
  C      -2.238455     -2.080106      2.948197
  C      -2.314039     -1.414918      1.559527
  C      -3.677184     -1.535981      0.920917
  C      -4.840524     -1.158545      1.610420
  C      -6.096485     -1.279703      1.015592
  C      -6.220150     -1.783582     -0.281891
  C      -5.071112     -2.159090     -0.982111
  C      -3.814539     -2.033375     -0.381945
  C      -6.936285     -6.271332      6.197717
  N      -6.968604     -4.842761      5.891998
  C      -6.748752     -4.486450      4.485757
  C      -8.021657     -4.750643      3.653562
  C      -9.172382     -3.883417      4.088244
  C     -10.212150     -4.393754      4.877421
  C     -11.264321     -3.575395      5.295910
  C     -11.292579     -2.226938      4.931580
  C     -10.264625     -1.705505      4.142280
  C      -9.216227     -2.529054      3.725513
  C      -3.347606     -6.716466      8.179904
  N      -3.032927     -5.297270      8.073353
  C      -2.177401     -4.891877      6.954780
  C      -0.691408     -5.195397      7.263138
  C      -0.140866     -4.280918      8.322716
  C      -0.191143     -4.625582      9.680017
  C       0.283795     -3.752073     10.660938
  C       0.816477     -2.511394     10.300226
  C       0.872392     -2.154607      8.949854
  C       0.398527     -3.033592      7.973593
  H       0.037483     -3.696887      3.323432
  H       1.047983     -2.321457      3.827862
  H       0.463808     -2.403754      2.159589
  H      -1.106715     -1.903086      4.605429
  H      -2.977804     -1.578395      3.586856
  H      -1.555978     -1.829024      0.878079
  H      -2.056706     -0.354082      1.704400
  H      -4.769925     -0.770880      2.630830
  H      -6.988940     -0.972211      1.566083
  H      -7.204469     -1.878521     -0.744438
  H      -5.151427     -2.550073     -1.997167
  H      -2.919410     -2.326765     -0.936882
  H      -7.114315     -6.414238      7.273036
  H      -7.741929     -6.790078      5.657939
  H      -5.975372     -6.761054      5.942870
  H      -6.244433     -4.375585      6.442044
  H      -6.603033     -3.395715      4.491242
  H      -7.781714     -4.538517      2.600395
  H      -8.312885     -5.811034      3.717044
  H     -10.191489     -5.446568      5.170371
  H     -12.064907     -3.992671      5.909574
  H     -12.115111     -1.586703      5.256731
  H     -10.281178     -0.654326      3.848476
  H      -8.413864     -2.121203      3.104914
  H      -2.429724     -7.295159      8.365366
  H      -3.847165     -7.138085      7.285572
  H      -4.009074     -6.869662      9.044404
  H      -3.900667     -4.760789      8.014131
  H      -2.278583     -3.799640      6.907835
  H      -0.111229     -5.066494      6.337476
  H      -0.575721     -6.244660      7.574444
  H      -0.617579     -5.588524      9.969403
  H       0.236707     -4.040123     11.713136
  H       1.188111     -1.828260     11.066341
  H       1.287252     -1.189005      8.653321
  H       0.450511     -2.742838      6.920653
  N      -4.121174     -2.960489      5.327806
  N      -4.297197     -1.922024      6.005228
  H      -5.298662     -1.749648      6.203784
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362086000054
  N      -2.619724     -3.498540      2.942780
  C      -2.202541     -4.306621      1.792287
  C      -2.019485     -5.756266      2.221940
  N      -3.162593     -6.181423      3.065861
  C      -4.376723     -6.488972      2.274558
  C      -5.622990     -6.305317      3.131791
  N      -5.522850     -5.043543      3.859737
  Mo     -3.693229     -4.398019      4.341497
  N      -2.601627     -5.425259      5.641415
  C      -1.995203     -6.676824      5.177625
  C      -2.808872     -7.253256      4.026559
  H      -1.956253     -7.435808      5.976746
  H      -0.946503     -6.519570      4.856478
  H      -3.751554     -7.660769      4.419488
  H      -2.263975     -8.072618      3.522229
  H      -6.493054     -6.320054      2.453767
  H      -5.753193     -7.172301      3.810546
  H      -4.409828     -5.772888      1.441202
  H      -4.323105     -7.510035      1.853594
  H      -1.247793     -3.957472      1.366367
  H      -2.945806     -4.236978      0.974371
  H      -1.112979     -5.832907      2.839046
  H      -1.904617     -6.430502      1.353707
  C       0.191614     -2.577629      3.186137
  N      -0.953058     -1.770421      3.597577
  C      -2.240546     -2.073502      2.960154
  C      -2.340387     -1.414026      1.570694
  C      -3.713585     -1.552165      0.958332
  C      -4.861164     -1.170066      1.668288
  C      -6.129236     -1.299815      1.102566
  C      -6.280373     -1.823092     -0.185795
  C      -5.145694     -2.203785     -0.905488
  C      -3.877701     -2.065931     -0.334673
  C      -6.883285     -6.157551      6.246795
  N      -6.968311     -4.751160      5.864216
  C      -6.745000     -4.455283      4.442838
  C      -8.016567     -4.762437      3.621642
  C      -9.170879     -3.887976      4.032039
  C     -10.174558     -4.355936      4.890117
  C     -11.224189     -3.525368      5.286522
  C     -11.286363     -2.206761      4.830216
  C     -10.294182     -1.727972      3.970570
  C      -9.248924     -2.564065      3.576101
  C      -3.297569     -6.771302      8.200394
  N      -3.009684     -5.346169      8.088929
  C      -2.173900     -4.923469      6.963914
  C      -0.679832     -5.203426      7.251015
  C      -0.135470     -4.297834      8.322180
  C      -0.155916     -4.672061      9.672413
  C       0.310950     -3.806150     10.663379
  C       0.805218     -2.544304     10.319707
  C       0.831620     -2.159045      8.977484
  C       0.365905     -3.030923      7.990842
  H       0.047845     -3.669723      3.319659
  H       1.066223     -2.283093      3.781164
  H       0.437539     -2.389652      2.130257
  H      -1.081705     -1.872779      4.607320
  H      -2.982029     -1.579019      3.602375
  H      -1.587165     -1.822407      0.880328
  H      -2.092102     -0.350483      1.710604
  H      -4.765366     -0.765626      2.679377
  H      -7.008154     -0.984774      1.668283
  H      -7.273857     -1.926225     -0.624773
  H      -5.245861     -2.607885     -1.913897
  H      -2.993555     -2.363994     -0.902836
  H      -7.077210     -6.250111      7.324342
  H      -7.653811     -6.740721      5.721475
  H      -5.898152     -6.616441      6.037684
  H      -6.270163     -4.227108      6.395981
  H      -6.604351     -3.364706      4.400210
  H      -7.779771     -4.587592      2.559617
  H      -8.297325     -5.820393      3.725567
  H     -10.127537     -5.384018      5.254495
  H     -11.996566     -3.908942      5.956078
  H     -12.106219     -1.556951      5.138583
  H     -10.337937     -0.701075      3.603167
  H      -8.476692     -2.190207      2.899848
  H      -2.367612     -7.334384      8.372459
  H      -3.804056     -7.202538      7.313307
  H      -3.945165     -6.936813      9.073325
  H      -3.885610     -4.824114      8.043028
  H      -2.290070     -3.832141      6.926958
  H      -0.117051     -5.040951      6.319445
  H      -0.537697     -6.256288      7.537869
  H      -0.551500     -5.652165      9.947256
  H       0.286899     -4.116753     11.709853
  H       1.169903     -1.866300     11.093602
  H       1.217142     -1.176944      8.695754
  H       0.392351     -2.721345      6.943012
  N      -4.111953     -2.974906      5.348317
  N      -4.291434     -1.944057      6.038006
  H      -5.296281     -1.744850      6.186883
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362205711195
  N      -2.601733     -3.507329      2.940608
  C      -2.182047     -4.318247      1.793127
  C      -2.004171     -5.767186      2.227690
  N      -3.153534     -6.189140      3.064632
  C      -4.363527     -6.495615      2.266766
  C      -5.613748     -6.304075      3.115985
  N      -5.514491     -5.037474      3.838455
  Mo     -3.685662     -4.402252      4.332594
  N      -2.609630     -5.431531      5.642097
  C      -2.002020     -6.684942      5.184787
  C      -2.809592     -7.260375      4.029230
  H      -1.968575     -7.442119      5.985765
  H      -0.950817     -6.529391      4.870111
  H      -3.756725     -7.662889      4.416158
  H      -2.264834     -8.082731      3.529775
  H      -6.479278     -6.319416      2.433219
  H      -5.749891     -7.167564      3.798190
  H      -4.390185     -5.782858      1.430461
  H      -4.310104     -7.518378      1.849915
  H      -1.224221     -3.972534      1.371976
  H      -2.920531     -4.248146      0.971358
  H      -1.102402     -5.845019      2.851621
  H      -1.884388     -6.442685      1.361056
  C       0.212823     -2.572432      3.163597
  N      -0.934643     -1.778429      3.590779
  C      -2.226070     -2.082987      2.959177
  C      -2.340064     -1.417181      1.574198
  C      -3.721796     -1.550315      0.978507
  C      -4.858369     -1.162445      1.703843
  C      -6.134755     -1.286370      1.155527
  C      -6.305337     -1.807544     -0.130867
  C      -5.182864     -2.192152     -0.866274
  C      -3.906362     -2.061462     -0.313284
  C      -6.857774     -6.151648      6.228034
  N      -6.951626     -4.745801      5.848267
  C      -6.737291     -4.452238      4.426485
  C      -8.012903     -4.763069      3.611428
  C      -9.168372     -3.891175      4.023926
  C     -10.158277     -4.356016      4.898430
  C     -11.209291     -3.528374      5.297245
  C     -11.285510     -2.215142      4.827457
  C     -10.304987     -1.738854      3.952980
  C      -9.259090     -2.572513      3.555858
  C      -3.333147     -6.757219      8.208801
  N      -3.032476     -5.335612      8.087256
  C      -2.187990     -4.925246      6.964806
  C      -0.695403     -5.209578      7.258798
  C      -0.149676     -4.300874      8.326049
  C      -0.168960     -4.666601      9.678665
  C       0.302333     -3.795660     10.662618
  C       0.799720     -2.538330     10.308971
  C       0.825020     -2.161690      8.964234
  C       0.355058     -3.038228      7.984395
  H       0.081508     -3.665891      3.295582
  H       1.092382     -2.268199      3.747920
  H       0.440823     -2.379215      2.104364
  H      -1.055103     -1.892475      4.599593
  H      -2.963784     -1.593593      3.608388
  H      -1.594291     -1.821467      0.873641
  H      -2.089504     -0.354540      1.718084
  H      -4.746060     -0.758478      2.712542
  H      -7.003786     -0.968769      1.734227
  H      -7.305234     -1.906382     -0.556296
  H      -5.299171     -2.594696     -1.874395
  H      -3.031214     -2.363872     -0.893749
  H      -7.038658     -6.244841      7.307933
  H      -7.632986     -6.737300      5.712221
  H      -5.873823     -6.609503      6.005955
  H      -6.249378     -4.220355      6.373480
  H      -6.600107     -3.361402      4.383406
  H      -7.781912     -4.590725      2.548174
  H      -8.290316     -5.821458      3.719318
  H     -10.099137     -5.379358      5.274978
  H     -11.971230     -3.909507      5.980121
  H     -12.106054     -1.566855      5.138512
  H     -10.358313     -0.715660      3.575699
  H      -8.496574     -2.199916      2.867813
  H      -2.408542     -7.327901      8.384572
  H      -3.844266     -7.191116      7.325862
  H      -3.982003     -6.910490      9.082570
  H      -3.903987     -4.806684      8.035024
  H      -2.298133     -3.833538      6.920721
  H      -0.131676     -5.050120      6.326845
  H      -0.556349     -6.262333      7.547848
  H      -0.566604     -5.643744      9.960231
  H       0.279144     -4.098792     11.711251
  H       1.167752     -1.856336     11.077472
  H       1.213738     -1.183063      8.675978
  H       0.381213     -2.738839      6.932642
  N      -4.104193     -2.974765      5.333359
  N      -4.285012     -1.942978      6.021045
  H      -5.290588     -1.731797      6.148267
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362330670149
  N      -2.572486     -3.517309      2.942216
  C      -2.159397     -4.333608      1.795711
  C      -1.995710     -5.782781      2.233645
  N      -3.155371     -6.193086      3.062022
  C      -4.360437     -6.494068      2.254502
  C      -5.616009     -6.286361      3.091081
  N      -5.514620     -5.012946      3.803550
  Mo     -3.684838     -4.398042      4.320771
  N      -2.636817     -5.436340      5.645257
  C      -2.030141     -6.692884      5.194526
  C      -2.830396     -7.264436      4.032589
  H      -2.005868     -7.448739      5.996947
  H      -0.975565     -6.541590      4.888540
  H      -3.785529     -7.656132      4.410555
  H      -2.288547     -8.093258      3.540774
  H      -6.475300     -6.301151      2.400934
  H      -5.763049     -7.143019      3.779493
  H      -4.374110     -5.787121      1.413105
  H      -4.311409     -7.519876      1.844989
  H      -1.198559     -3.996616      1.375458
  H      -2.895935     -4.258705      0.973106
  H      -1.099410     -5.868490      2.864291
  H      -1.875713     -6.459674      1.368234
  C       0.254064     -2.587386      3.119979
  N      -0.887594     -1.799193      3.570185
  C      -2.187672     -2.096557      2.955524
  C      -2.312662     -1.432002      1.571636
  C      -3.704711     -1.548320      0.995922
  C      -4.825074     -1.133099      1.732920
  C      -6.111024     -1.238875      1.202984
  C      -6.307732     -1.767625     -0.075506
  C      -5.202892     -2.179525     -0.822655
  C      -3.916354     -2.067620     -0.289009
  C      -6.813931     -6.121383      6.210169
  N      -6.929957     -4.719088      5.826525
  C      -6.736811     -4.433518      4.401056
  C      -8.018986     -4.763511      3.602852
  C      -9.180887     -3.904463      4.023507
  C     -10.124575     -4.358187      4.952585
  C     -11.181585     -3.541268      5.358531
  C     -11.310442     -2.249917      4.841166
  C     -10.376048     -1.785008      3.911938
  C      -9.323891     -2.608229      3.507924
  C      -3.327016     -6.771037      8.229841
  N      -3.050985     -5.346516      8.092438
  C      -2.216204     -4.927110      6.967445
  C      -0.717858     -5.194597      7.251609
  C      -0.176654     -4.291602      8.325459
  C      -0.180403     -4.672643      9.674270
  C       0.288746     -3.807308     10.663706
  C       0.768079     -2.540944     10.319331
  C       0.777428     -2.148726      8.978647
  C       0.309791     -3.019653      7.992946
  H       0.132526     -3.680606      3.257570
  H       1.146008     -2.274648      3.682187
  H       0.453588     -2.396190      2.054612
  H      -0.992471     -1.920768      4.579018
  H      -2.913037     -1.602559      3.613894
  H      -1.581415     -1.847012      0.862156
  H      -2.046422     -0.372359      1.710241
  H      -4.691098     -0.721292      2.735170
  H      -6.966089     -0.900945      1.791041
  H      -7.315287     -1.852245     -0.486695
  H      -5.341021     -2.589145     -1.825841
  H      -3.054327     -2.391102     -0.879067
  H      -6.976905     -6.211162      7.293563
  H      -7.590686     -6.719011      5.710259
  H      -5.827965     -6.570182      5.972328
  H      -6.225647     -4.182861      6.337913
  H      -6.610178     -3.341804      4.348334
  H      -7.802875     -4.594776      2.536720
  H      -8.281063     -5.825443      3.720881
  H     -10.024070     -5.363980      5.367232
  H     -11.907260     -3.913501      6.084453
  H     -12.135985     -1.609650      5.158114
  H     -10.470240     -0.779317      3.496716
  H      -8.598059     -2.244341      2.776197
  H      -2.392632     -7.325615      8.405926
  H      -3.836976     -7.224605      7.356631
  H      -3.968031     -6.925064      9.108914
  H      -3.931806     -4.832500      8.041015
  H      -2.338361     -3.836607      6.925109
  H      -0.164552     -5.014865      6.316947
  H      -0.561282     -6.249048      7.525589
  H      -0.563712     -5.657596      9.947915
  H       0.278079     -4.122082     11.709082
  H       1.134389     -1.863350     11.092338
  H       1.152184     -1.162626      8.698535
  H       0.323595     -2.710589      6.943267
  N      -4.099134     -2.962538      5.311575
  N      -4.275646     -1.928413      5.996328
  H      -5.278697     -1.682498      6.074291
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362463322067
  N      -2.546595     -3.530924      2.939556
  C      -2.144264     -4.352690      1.792495
  C      -1.985329     -5.801006      2.234239
  N      -3.147565     -6.203721      3.063167
  C      -4.351656     -6.507815      2.255050
  C      -5.608840     -6.288738      3.085922
  N      -5.506102     -5.006753      3.784165
  Mo     -3.676239     -4.399943      4.311155
  N      -2.643729     -5.438186      5.646840
  C      -2.032151     -6.694645      5.202152
  C      -2.828647     -7.270708      4.040508
  H      -2.007203     -7.447324      6.007392
  H      -0.977324     -6.541186      4.898262
  H      -3.786636     -7.656583      4.417420
  H      -2.287850     -8.103945      3.555083
  H      -6.466325     -6.308071      2.393228
  H      -5.760063     -7.136930      3.783657
  H      -4.361078     -5.808273      1.407330
  H      -4.304305     -7.537064      1.854345
  H      -1.184871     -4.021193      1.365078
  H      -2.885474     -4.277636      0.974294
  H      -1.089428     -5.888987      2.865035
  H      -1.868034     -6.480309      1.370284
  C       0.294620     -2.604791      3.051857
  N      -0.837758     -1.824796      3.538699
  C      -2.151872     -2.113237      2.950685
  C      -2.303934     -1.442705      1.572616
  C      -3.714076     -1.539347      1.039536
  C      -4.804112     -1.097617      1.807007
  C      -6.107830     -1.188816      1.320141
  C      -6.352954     -1.728562      0.054679
  C      -5.279328     -2.166683     -0.722357
  C      -3.974301     -2.069690     -0.231395
  C      -6.823035     -6.108081      6.197587
  N      -6.919618     -4.706085      5.806853
  C      -6.729208     -4.426701      4.380494
  C      -8.008918     -4.765977      3.582754
  C      -9.176037     -3.908885      3.991670
  C     -10.101317     -4.346240      4.947128
  C     -11.164770     -3.531682      5.340915
  C     -11.318830     -2.259116      4.784990
  C     -10.402981     -1.810837      3.829605
  C      -9.343815     -2.631638      3.437886
  C      -3.314778     -6.779542      8.241294
  N      -3.058861     -5.352755      8.093831
  C      -2.228811     -4.925576      6.969517
  C      -0.727379     -5.180478      7.249686
  C      -0.191492     -4.279962      8.327752
  C      -0.180441     -4.672271      9.673194
  C       0.284232     -3.808681     10.666319
  C       0.743745     -2.533348     10.328554
  C       0.737853     -2.129573      8.991090
  C       0.274757     -2.998511      8.001611
  H       0.185998     -3.699221      3.191019
  H       1.201712     -2.285469      3.585232
  H       0.456469     -2.410524      1.980877
  H      -0.919759     -1.961243      4.547914
  H      -2.859085     -1.617112      3.627133
  H      -1.599375     -1.866277      0.841586
  H      -2.018954     -0.387281      1.705885
  H      -4.630677     -0.677933      2.800150
  H      -6.938160     -0.832897      1.932992
  H      -7.374473     -1.801982     -0.323526
  H      -5.456224     -2.584857     -1.715928
  H      -3.136366     -2.413009     -0.844572
  H      -6.982686     -6.189125      7.282291
  H      -7.610999     -6.696899      5.704741
  H      -5.845496     -6.574811      5.958319
  H      -6.208928     -4.175051      6.314513
  H      -6.604937     -3.334731      4.320768
  H      -7.790271     -4.604436      2.516280
  H      -8.266430     -5.828569      3.708844
  H      -9.980418     -5.336331      5.392799
  H     -11.875836     -3.890862      6.087422
  H     -12.149470     -1.620695      5.092338
  H     -10.516507     -0.820307      3.384091
  H      -8.632839     -2.280202      2.685547
  H      -2.372611     -7.320697      8.417591
  H      -3.822001     -7.247188      7.373988
  H      -3.950652     -6.936566      9.123968
  H      -3.946853     -4.851334      8.041080
  H      -2.360321     -3.836325      6.927429
  H      -0.180655     -4.987624      6.313788
  H      -0.559212     -6.235391      7.514289
  H      -0.548445     -5.664759      9.941040
  H       0.285508     -4.131897     11.709214
  H       1.106506     -1.857161     11.104586
  H       1.096907     -1.135882      8.717232
  H       0.275073     -2.682363      6.953828
  N      -4.087970     -2.956839      5.291962
  N      -4.260912     -1.918869      5.971745
  H      -5.261311     -1.656506      6.027365
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362706138306
  N      -2.508145     -3.548429      2.950815
  C      -2.119049     -4.371423      1.799174
  C      -1.968760     -5.821315      2.238255
  N      -3.136614     -6.216991      3.063723
  C      -4.337337     -6.521588      2.250307
  C      -5.599514     -6.290840      3.070048
  N      -5.495928     -5.001149      3.754913
  Mo     -3.667858     -4.406181      4.303450
  N      -2.657831     -5.448750      5.652065
  C      -2.038599     -6.703102      5.211154
  C      -2.827642     -7.281981      4.046610
  H      -2.013013     -7.454804      6.017038
  H      -0.983549     -6.544568      4.911579
  H      -3.789696     -7.662431      4.419313
  H      -2.286765     -8.118867      3.567580
  H      -6.452345     -6.312702      2.370648
  H      -5.760470     -7.130325      3.775714
  H      -4.337884     -5.828154      1.397277
  H      -4.291349     -7.553566      1.856938
  H      -1.161380     -4.046294      1.363492
  H      -2.866657     -4.291407      0.987095
  H      -1.074295     -5.915042      2.870060
  H      -1.853863     -6.500068      1.373475
  C       0.356017     -2.616431      2.983805
  N      -0.768508     -1.856809      3.519749
  C      -2.099973     -2.134652      2.967646
  C      -2.298374     -1.451240      1.601893
  C      -3.735061     -1.527972      1.144647
  C      -4.773620     -1.054861      1.963925
  C      -6.104362     -1.142141      1.557779
  C      -6.428498     -1.709069      0.321953
  C      -5.407195     -2.178050     -0.505951
  C      -4.073796     -2.085256     -0.094680
  C      -6.857445     -6.084237      6.169312
  N      -6.922355     -4.683336      5.765179
  C      -6.722188     -4.413968      4.339027
  C      -7.991717     -4.762692      3.530750
  C      -9.169201     -3.908090      3.912426
  C     -10.073387     -4.316925      4.901606
  C     -11.149565     -3.506562      5.268235
  C     -11.338309     -2.266934      4.651322
  C     -10.444750     -1.847899      3.662571
  C      -9.371826     -2.664464      3.297984
  C      -3.301665     -6.790424      8.262050
  N      -3.065982     -5.362424      8.100398
  C      -2.243784     -4.931353      6.973519
  C      -0.739334     -5.178270      7.244671
  C      -0.197312     -4.268457      8.310973
  C      -0.167193     -4.652082      9.658149
  C       0.303364     -3.778450     10.640204
  C       0.749626     -2.502226     10.288458
  C       0.724606     -2.106663      8.948342
  C       0.255563     -2.985020      7.970208
  H       0.271870     -3.714075      3.117142
  H       1.276536     -2.286279      3.485601
  H       0.472318     -2.409688      1.909641
  H      -0.821571     -2.018691      4.527934
  H      -2.781402     -1.640805      3.672549
  H      -1.638924     -1.883667      0.834897
  H      -1.990384     -0.401190      1.725327
  H      -4.536791     -0.618746      2.937388
  H      -6.893172     -0.766462      2.212855
  H      -7.471312     -1.780123      0.005702
  H      -5.647066     -2.616911     -1.476905
  H      -3.276978     -2.452686     -0.746790
  H      -7.026975     -6.152592      7.253358
  H      -7.653191     -6.660937      5.675006
  H      -5.888704     -6.574225      5.943400
  H      -6.208092     -4.159591      6.274626
  H      -6.597310     -3.321882      4.269427
  H      -7.759947     -4.609874      2.465661
  H      -8.245530     -5.825585      3.665020
  H      -9.924384     -5.279444      5.395318
  H     -11.843841     -3.843229      6.040320
  H     -12.179360     -1.632536      4.936518
  H     -10.585439     -0.884194      3.169306
  H      -8.678874     -2.336039      2.519124
  H      -2.351269     -7.317753      8.435853
  H      -3.809424     -7.273802      7.403492
  H      -3.928526     -6.948311      9.151788
  H      -3.960814     -4.873657      8.047744
  H      -2.381927     -3.843381      6.928706
  H      -0.203415     -4.988920      6.302059
  H      -0.564861     -6.230848      7.513136
  H      -0.525518     -5.645535      9.936466
  H       0.319794     -4.094474     11.685238
  H       1.117332     -1.818571     11.055884
  H       1.072903     -1.111671      8.664711
  H       0.239384     -2.677185      6.920044
  N      -4.080719     -2.957522      5.275399
  N      -4.252038     -1.916746      5.951582
  H      -5.249232     -1.639278      5.985277
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362544146003
  N      -2.462246     -3.566056      2.967400
  C      -2.084591     -4.384382      1.808258
  C      -1.946288     -5.838624      2.237555
  N      -3.121947     -6.229552      3.055535
  C      -4.317164     -6.531136      2.232492
  C      -5.586297     -6.292475      3.038859
  N      -5.483131     -4.998544      3.715686
  Mo     -3.658639     -4.415373      4.292335
  N      -2.672341     -5.465493      5.652536
  C      -2.046705     -6.717683      5.212645
  C      -2.825855     -7.295694      4.041532
  H      -2.023388     -7.471153      6.016863
  H      -0.990876     -6.554878      4.919622
  H      -3.792680     -7.672056      4.406626
  H      -2.283869     -8.134741      3.567641
  H      -6.432650     -6.314607      2.330776
  H      -5.759152     -7.125839      3.748573
  H      -4.306150     -5.839960      1.377497
  H      -4.271663     -7.564158      1.842048
  H      -1.127589     -4.064636      1.367075
  H      -2.837647     -4.294455      1.001889
  H      -1.054316     -5.941501      2.871180
  H      -1.833070     -6.513299      1.369428
  C       0.421024     -2.630180      2.917370
  N      -0.691119     -1.889335      3.504714
  C      -2.040661     -2.156379      2.996034
  C      -2.302553     -1.452715      1.650760
  C      -3.766761     -1.523631      1.292706
  C      -4.742843     -1.042789      2.181774
  C      -6.100024     -1.151564      1.885460
  C      -6.513545     -1.743966      0.688365
  C      -5.555720     -2.217504     -0.209872
  C      -4.194464     -2.105832      0.094089
  C      -6.898157     -6.051250      6.130251
  N      -6.928184     -4.653792      5.707100
  C      -6.712996     -4.398588      4.281219
  C      -7.971878     -4.752409      3.460210
  C      -9.156753     -3.894747      3.810092
  C     -10.031667     -4.254994      4.845803
  C     -11.116733     -3.443623      5.182010
  C     -11.345302     -2.251908      4.488020
  C     -10.483998     -1.883067      3.452614
  C      -9.400695     -2.700532      3.118140
  C      -3.293540     -6.809066      8.265988
  N      -3.071680     -5.379829      8.101724
  C      -2.256570     -4.943763      6.973338
  C      -0.749675     -5.182478      7.238885
  C      -0.202910     -4.251605      8.283964
  C      -0.166094     -4.608072      9.637808
  C       0.307903     -3.713970     10.600568
  C       0.750853     -2.444384     10.221612
  C       0.718944     -2.075232      8.873661
  C       0.246423     -2.973286      7.915497
  H       0.357738     -3.730636      3.040641
  H       1.354491     -2.294640      3.389585
  H       0.494483     -2.407942      1.842859
  H      -0.712716     -2.075965      4.510731
  H      -2.690766     -1.671413      3.736566
  H      -1.698951     -1.884911      0.838898
  H      -1.979204     -0.406355      1.764352
  H      -4.434695     -0.593711      3.129843
  H      -6.838471     -0.777603      2.598294
  H      -7.577105     -1.831721      0.455998
  H      -5.866658     -2.674998     -1.150888
  H      -3.448070     -2.478216     -0.611800
  H      -7.084103     -6.102537      7.212391
  H      -7.698425     -6.617127      5.631197
  H      -5.937502     -6.564585      5.926848
  H      -6.211454     -4.137323      6.219737
  H      -6.583201     -3.307199      4.199883
  H      -7.724397     -4.611447      2.396981
  H      -8.227543     -5.813884      3.604385
  H      -9.851373     -5.178362      5.398938
  H     -11.787541     -3.742264      5.989615
  H     -12.194149     -1.617994      4.748568
  H     -10.656947     -0.958681      2.898803
  H      -8.734031     -2.412698      2.301968
  H      -2.337340     -7.327631      8.433779
  H      -3.802668     -7.297934      7.410768
  H      -3.912500     -6.972113      9.160643
  H      -3.971097     -4.899500      8.051578
  H      -2.401032     -3.857035      6.925904
  H      -0.221236     -5.009452      6.289255
  H      -0.571690     -6.229764      7.524405
  H      -0.522805     -5.596177      9.937394
  H       0.330130     -4.008792     11.651657
  H       1.121890     -1.745363     10.973727
  H       1.064138     -1.084968      8.569429
  H       0.223688     -2.686678      6.859943
  N      -4.076977     -2.965666      5.259521
  N      -4.250270     -1.924368      5.934673
  H      -5.245626     -1.639600      5.955654
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.362918550204
  N      -2.484731     -3.550010      2.948161
  C      -2.104416     -4.370534      1.791963
  C      -1.960096     -5.822684      2.225328
  N      -3.128615     -6.216377      3.050875
  C      -4.329432     -6.519496      2.237029
  C      -5.591963     -6.288495      3.056190
  N      -5.488592     -4.998948      3.740207
  Mo     -3.659897     -4.403724      4.291440
  N      -2.655574     -5.449311      5.642389
  C      -2.033391     -6.701916      5.199670
  C      -2.820562     -7.281633      4.034089
  H      -2.006465     -7.455157      6.004059
  H      -0.978930     -6.540521      4.900273
  H      -3.782714     -7.662776      4.405981
  H      -2.278733     -8.118251      3.555758
  H      -6.444777     -6.311075      2.356717
  H      -5.753721     -7.127199      3.762346
  H      -4.328317     -5.825484      1.384438
  H      -4.284068     -7.551340      1.843098
  H      -1.147848     -4.048950      1.351098
  H      -2.857163     -4.284520      0.984890
  H      -1.064695     -5.920472      2.855090
  H      -1.849131     -6.499796      1.358902
  C       0.385819     -2.634830      2.939805
  N      -0.726962     -1.868782      3.492371
  C      -2.068419     -2.137523      2.962970
  C      -2.292769     -1.447317      1.602990
  C      -3.738210     -1.526594      1.174906
  C      -4.759444     -1.054029      2.015636
  C      -6.099060     -1.155932      1.645067
  C      -6.448956     -1.732894      0.420608
  C      -5.445048     -2.199879     -0.429763
  C      -4.102617     -2.095232     -0.051719
  C      -6.855100     -6.072165      6.168245
  N      -6.910509     -4.673748      5.753281
  C      -6.714427     -4.410323      4.325413
  C      -7.986644     -4.761368      3.522621
  C      -9.162839     -3.903994      3.903243
  C     -10.034084     -4.283126      4.934530
  C     -11.108706     -3.470440      5.300047
  C     -11.330057     -2.258335      4.640175
  C     -10.471772     -1.869978      3.609209
  C      -9.399483     -2.688815      3.245423
  C      -3.317582     -6.801331      8.233422
  N      -3.077620     -5.372480      8.087895
  C      -2.248931     -4.934584      6.968540
  C      -0.745830     -5.177271      7.250686
  C      -0.215253     -4.261440      8.317909
  C      -0.200166     -4.638858      9.666829
  C       0.257849     -3.760126     10.650944
  C       0.706087     -2.484402     10.299461
  C       0.695320     -2.094423      8.957342
  C       0.238901     -2.977666      7.977651
  H       0.300886     -3.731793      3.078422
  H       1.315480     -2.307817      3.426035
  H       0.486656     -2.431348      1.863542
  H      -0.767039     -2.031166      4.501574
  H      -2.733861     -1.642979      3.682715
  H      -1.651086     -1.879606      0.820900
  H      -1.983279     -0.397327      1.721759
  H      -4.502442     -0.612000      2.981636
  H      -6.874233     -0.784672      2.319179
  H      -7.498214     -1.812847      0.129484
  H      -5.705334     -2.645677     -1.391585
  H      -3.320026     -2.460814     -0.721335
  H      -7.025563     -6.131274      7.252523
  H      -7.654324     -6.646923      5.677609
  H      -5.889626     -6.570022      5.948598
  H      -6.192397     -4.151925      6.259111
  H      -6.590070     -3.318491      4.251351
  H      -7.758541     -4.614688      2.456137
  H      -8.241083     -5.823201      3.663504
  H      -9.860416     -5.223861      5.460520
  H     -11.776851     -3.784041      6.104441
  H     -12.170471     -1.622865      4.924265
  H     -10.639217     -0.928820      3.082208
  H      -8.734537     -2.385500      2.433460
  H      -2.369176     -7.332669      8.405459
  H      -3.823003     -7.273059      7.366494
  H      -3.948246     -6.967087      9.118704
  H      -3.971230     -4.881618      8.034129
  H      -2.390338     -3.846990      6.925864
  H      -0.201952     -4.991978      6.311984
  H      -0.572199     -6.228277      7.525922
  H      -0.560555     -5.631527      9.945378
  H       0.263303     -4.071831     11.697308
  H       1.064303     -1.797094     11.068151
  H       1.044370     -1.099573      8.673653
  H       0.232553     -2.672354      6.927223
  N      -4.073831     -2.955773      5.263124
  N      -4.245658     -1.914715      5.938738
  H      -5.244023     -1.643279      5.982768
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363014616224
  N      -2.475084     -3.551434      2.942217
  C      -2.099894     -4.372764      1.785282
  C      -1.955502     -5.824357      2.220402
  N      -3.123103     -6.215973      3.048106
  C      -4.324717     -6.519520      2.235611
  C      -5.586681     -6.285847      3.054769
  N      -5.482118     -4.995771      3.737055
  Mo     -3.652570     -4.401079      4.286339
  N      -2.649579     -5.445889      5.638903
  C      -2.026695     -6.698233      5.197658
  C      -2.814051     -7.279629      4.032824
  H      -1.999799     -7.450730      6.002836
  H      -0.972128     -6.536691      4.898132
  H      -3.775736     -7.660994      4.405490
  H      -2.271852     -8.116567      3.555541
  H      -6.439628     -6.309041      2.355646
  H      -5.748844     -7.123746      3.762167
  H      -4.323643     -5.827166      1.381663
  H      -4.280597     -7.552248      1.843585
  H      -1.144764     -4.052281      1.340866
  H      -2.855694     -4.286783      0.980940
  H      -1.059240     -5.921640      2.849249
  H      -1.846263     -6.502969      1.354911
  C       0.394098     -2.625589      2.898878
  N      -0.715666     -1.864754      3.464782
  C      -2.062490     -2.138105      2.950278
  C      -2.303401     -1.450389      1.591738
  C      -3.752331     -1.538658      1.175963
  C      -4.768697     -1.068863      2.023570
  C      -6.110830     -1.177512      1.663669
  C      -6.468018     -1.759817      0.443617
  C      -5.468720     -2.222799     -0.413956
  C      -4.124043     -2.110495     -0.047097
  C      -6.833758     -6.069072      6.161419
  N      -6.901175     -4.670369      5.750530
  C      -6.706718     -4.405572      4.322994
  C      -7.980959     -4.753485      3.521161
  C      -9.154875     -3.893645      3.903874
  C     -10.018506     -4.264766      4.944282
  C     -11.089874     -3.449154      5.311707
  C     -11.315214     -2.241536      4.645092
  C     -10.464037     -1.860828      3.605410
  C      -9.395464     -2.683084      3.239551
  C      -3.322942     -6.803247      8.225119
  N      -3.083298     -5.373504      8.083189
  C      -2.249984     -4.933006      6.967699
  C      -0.748267     -5.173973      7.257081
  C      -0.227018     -4.262876      8.333139
  C      -0.215086     -4.650118      9.679319
  C       0.233744     -3.775995     10.671599
  C       0.675759     -2.495022     10.331342
  C       0.667965     -2.095415      8.992217
  C       0.220765     -2.974163      8.004375
  H       0.316079     -3.722976      3.038827
  H       1.328248     -2.294165      3.373386
  H       0.481328     -2.422116      1.821374
  H      -0.743166     -2.027126      4.474229
  H      -2.722728     -1.644898      3.675622
  H      -1.665939     -1.879975      0.804546
  H      -1.999025     -0.398557      1.707169
  H      -4.506099     -0.622266      2.985839
  H      -6.882126     -0.808565      2.343032
  H      -7.519114     -1.845760      0.161063
  H      -5.734506     -2.671591     -1.372948
  H      -3.345316     -2.473369     -0.722652
  H      -7.003264     -6.132868      7.245590
  H      -7.627962     -6.649388      5.668979
  H      -5.863786     -6.557558      5.939901
  H      -6.185203     -4.145170      6.256176
  H      -6.580609     -3.314093      4.250270
  H      -7.753940     -4.605973      2.454461
  H      -8.237548     -5.814803      3.660515
  H      -9.841908     -5.201911      5.475422
  H     -11.752113     -3.756472      6.123385
  H     -12.152719     -1.603261      4.931365
  H     -10.634091     -0.922901      3.073353
  H      -8.735344     -2.385527      2.421603
  H      -2.374834     -7.334227      8.399722
  H      -3.824581     -7.273056      7.355087
  H      -3.956938     -6.971443      9.107585
  H      -3.976883     -4.883079      8.026313
  H      -2.392724     -3.845492      6.926163
  H      -0.198328     -4.982598      6.323013
  H      -0.574264     -6.226057      7.528176
  H      -0.570329     -5.646990      9.949186
  H       0.236608     -4.095343     11.715685
  H       1.026549     -1.811065     11.106374
  H       1.012091     -1.096464      8.717105
  H       0.216356     -2.660599      6.956367
  N      -4.065044     -2.951301      5.255961
  N      -4.236335     -1.908927      5.929838
  H      -5.234885     -1.638944      5.976862
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363120151499
  N      -2.457829     -3.543798      2.942765
  C      -2.090689     -4.357652      1.778963
  C      -1.946629     -5.811620      2.206450
  N      -3.111463     -6.206291      3.036345
  C      -4.314043     -6.508034      2.225105
  C      -5.575051     -6.283168      3.048298
  N      -5.473165     -5.000375      3.741678
  Mo     -3.643147     -4.394438      4.281526
  N      -2.635519     -5.441028      5.629910
  C      -2.008639     -6.688502      5.182643
  C      -2.794999     -7.271454      4.017061
  H      -1.977298     -7.444424      5.984591
  H      -0.955409     -6.520755      4.880722
  H      -3.752721     -7.662442      4.389641
  H      -2.246971     -8.102531      3.536261
  H      -6.429212     -6.304244      2.350974
  H      -5.733801     -7.128324      3.748162
  H      -4.315933     -5.810279      1.375682
  H      -4.268750     -7.538519      1.826838
  H      -1.138459     -4.036109      1.330062
  H      -2.852528     -4.265849      0.980716
  H      -1.048190     -5.910099      2.832209
  H      -1.840663     -6.488097      1.339089
  C       0.406949     -2.591590      2.867671
  N      -0.706370     -1.838393      3.435160
  C      -2.057497     -2.126656      2.942008
  C      -2.331773     -1.442235      1.587251
  C      -3.784681     -1.561767      1.191364
  C      -4.797639     -1.121542      2.057144
  C      -6.142662     -1.262648      1.719449
  C      -6.505791     -1.848636      0.503044
  C      -5.509610     -2.281026     -0.374172
  C      -4.162584     -2.135967     -0.029431
  C      -6.809818     -6.060714      6.168825
  N      -6.896954     -4.665059      5.752248
  C      -6.697505     -4.406207      4.323516
  C      -7.973703     -4.750016      3.521148
  C      -9.140510     -3.875980      3.895975
  C      -9.980636     -4.204785      4.969854
  C     -11.042648     -3.374034      5.328854
  C     -11.282873     -2.193244      4.620430
  C     -10.456770     -1.855560      3.546726
  C      -9.397518     -2.693344      3.189202
  C      -3.358086     -6.800406      8.190516
  N      -3.095378     -5.371838      8.070794
  C      -2.245185     -4.935489      6.963744
  C      -0.750080     -5.191201      7.272778
  C      -0.234962     -4.279060      8.351654
  C      -0.248725     -4.658990      9.699988
  C       0.194375     -3.785220     10.695198
  C       0.657050     -2.511146     10.356455
  C       0.675364     -2.119208      9.015231
  C       0.233687     -2.997776      8.024845
  H       0.342062     -3.688183      3.018538
  H       1.340387     -2.247515      3.335322
  H       0.490414     -2.395848      1.788249
  H      -0.720739     -1.987008      4.446640
  H      -2.712058     -1.640239      3.676641
  H      -1.697436     -1.859564      0.790527
  H      -2.049255     -0.384226      1.700100
  H      -4.532433     -0.674111      3.017948
  H      -6.911526     -0.916908      2.413072
  H      -7.558768     -1.960638      0.236929
  H      -5.780177     -2.731876     -1.330893
  H      -3.388038     -2.476589     -0.721361
  H      -6.988062     -6.123978      7.251661
  H      -7.589334     -6.655877      5.670614
  H      -5.829118     -6.531625      5.958162
  H      -6.188117     -4.130440      6.258710
  H      -6.567799     -3.315866      4.249901
  H      -7.745437     -4.612579      2.453519
  H      -8.240673     -5.807776      3.666034
  H      -9.794535     -5.121721      5.531940
  H     -11.686154     -3.648156      6.167217
  H     -12.113317     -1.543115      4.901030
  H     -10.639131     -0.939291      2.981713
  H      -8.755587     -2.430781      2.345493
  H      -2.419699     -7.346623      8.370437
  H      -3.853157     -7.247673      7.305265
  H      -4.006015     -6.971205      9.061723
  H      -3.980934     -4.867601      8.007403
  H      -2.378516     -3.846552      6.922746
  H      -0.180616     -5.015139      6.347367
  H      -0.593913     -6.243163      7.555913
  H      -0.619505     -5.650010      9.969771
  H       0.176896     -4.099446     11.740659
  H       1.003679     -1.827421     11.133360
  H       1.035878     -1.126240      8.739660
  H       0.251392     -2.686331      6.976448
  N      -4.060292     -2.950877      5.257267
  N      -4.237333     -1.910252      5.932195
  H      -5.241008     -1.673825      6.025603
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363172453264
  N      -2.431294     -3.550060      2.933670
  C      -2.071580     -4.369114      1.771148
  C      -1.937719     -5.822088      2.204414
  N      -3.108848     -6.205143      3.030920
  C      -4.309050     -6.503130      2.214849
  C      -5.571977     -6.264998      3.030664
  N      -5.466380     -4.977656      3.716406
  Mo     -3.635215     -4.384726      4.265965
  N      -2.648839     -5.435034      5.626724
  C      -2.023485     -6.685730      5.186778
  C      -2.805106     -7.268024      4.017821
  H      -1.999646     -7.439207      5.991146
  H      -0.967558     -6.522351      4.890989
  H      -3.767862     -7.651536      4.384865
  H      -2.258788     -8.104135      3.543851
  H      -6.422771     -6.285952      2.329757
  H      -5.737399     -7.105418      3.735014
  H      -4.302651     -5.810580      1.361255
  H      -4.268761     -7.536238      1.822972
  H      -1.117211     -4.054690      1.322278
  H      -2.832236     -4.274377      0.972471
  H      -1.042991     -5.925562      2.834617
  H      -1.832919     -6.501861      1.339482
  C       0.435542     -2.595572      2.805811
  N      -0.668420     -1.848288      3.397201
  C      -2.027267     -2.135508      2.924777
  C      -2.316580     -1.454606      1.572519
  C      -3.775497     -1.569724      1.196261
  C      -4.775888     -1.123618      2.074075
  C      -6.125880     -1.254447      1.750607
  C      -6.506396     -1.836918      0.538468
  C      -5.523392     -2.276572     -0.349528
  C      -4.171774     -2.141431     -0.020327
  C      -6.759402     -6.027896      6.157833
  N      -6.872876     -4.635900      5.737381
  C      -6.688908     -4.385283      4.305111
  C      -7.971732     -4.744825      3.518826
  C      -9.144204     -3.883875      3.905947
  C      -9.935633     -4.192053      5.021231
  C     -11.002897     -3.372562      5.390378
  C     -11.297543     -2.223906      4.650227
  C     -10.519936     -1.907342      3.534493
  C      -9.455362     -2.733993      3.167544
  C      -3.374884     -6.798460      8.192798
  N      -3.120847     -5.368882      8.065457
  C      -2.266884     -4.929960      6.962382
  C      -0.771903     -5.181315      7.276575
  C      -0.264960     -4.279162      8.367747
  C      -0.274971     -4.676992      9.711335
  C       0.162376     -3.813453     10.717267
  C       0.615731     -2.532153     10.394440
  C       0.630544     -2.122725      9.058593
  C       0.194479     -2.991364      8.057034
  H       0.378738     -3.692204      2.957481
  H       1.378373     -2.245889      3.251233
  H       0.492344     -2.400021      1.724495
  H      -0.662924     -2.000062      4.407530
  H      -2.670827     -1.646886      3.666868
  H      -1.692711     -1.874749      0.769159
  H      -2.028533     -0.397519      1.680947
  H      -4.496734     -0.676998      3.030771
  H      -6.884428     -0.903843      2.452624
  H      -7.563176     -1.941746      0.284119
  H      -5.808175     -2.725685     -1.303619
  H      -3.407325     -2.488166     -0.721086
  H      -6.926168     -6.089740      7.242796
  H      -7.534251     -6.637898      5.669846
  H      -5.773199     -6.484051      5.936999
  H      -6.166813     -4.087776      6.233347
  H      -6.566695     -3.294785      4.222489
  H      -7.758743     -4.608984      2.448108
  H      -8.224332     -5.805332      3.671009
  H      -9.706199     -5.082793      5.609224
  H     -11.607819     -3.629805      6.262162
  H     -12.131978     -1.582073      4.939312
  H     -10.744872     -1.016949      2.943632
  H      -8.852878     -2.489208      2.289832
  H      -2.434279     -7.337956      8.381389
  H      -3.862974     -7.255527      7.309054
  H      -4.026575     -6.967334      9.061411
  H      -4.009638     -4.871215      7.994551
  H      -2.403375     -3.841331      6.922497
  H      -0.200639     -4.991421      6.354742
  H      -0.610481     -6.235583      7.548206
  H      -0.637824     -5.674225      9.968296
  H       0.147505     -4.141429     11.758546
  H       0.957649     -1.856044     11.179871
  H       0.984354     -1.124169      8.795659
  H       0.210501     -2.667416      7.012040
  N      -4.047291     -2.933632      5.232526
  N      -4.220890     -1.889488      5.902683
  H      -5.222684     -1.637706      5.975407
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363235001339
  N      -2.425624     -3.546063      2.918810
  C      -2.071441     -4.370241      1.757834
  C      -1.937172     -5.821639      2.195536
  N      -3.105177     -6.200179      3.028609
  C      -4.309686     -6.499628      2.219421
  C      -5.568472     -6.259339      3.041362
  N      -5.459250     -4.970614      3.724107
  Mo     -3.625077     -4.374972      4.259460
  N      -2.635270     -5.421594      5.620178
  C      -2.011492     -6.673736      5.181842
  C      -2.797655     -7.259897      4.017834
  H      -1.984956     -7.424695      5.988426
  H      -0.956697     -6.511497      4.881864
  H      -3.758929     -7.642296      4.389995
  H      -2.253072     -8.097531      3.544528
  H      -6.423037     -6.281717      2.345071
  H      -5.730152     -7.098228      3.748317
  H      -4.307314     -5.808831      1.364330
  H      -4.271923     -7.533581      1.829556
  H      -1.118536     -4.057933      1.303946
  H      -2.835118     -4.278046      0.961833
  H      -1.039911     -5.924212      2.822152
  H      -1.837069     -6.504578      1.332516
  C       0.435413     -2.590940      2.764053
  N      -0.662886     -1.839272      3.361230
  C      -2.024700     -2.130260      2.900093
  C      -2.323257     -1.455706      1.546226
  C      -3.781636     -1.583231      1.172409
  C      -4.784712     -1.150805      2.054006
  C      -6.133888     -1.296312      1.733752
  C      -6.510977     -1.879024      0.520503
  C      -5.525187     -2.305165     -0.371120
  C      -4.174404     -2.156259     -0.044480
  C      -6.761132     -6.030361      6.160928
  N      -6.861705     -4.635074      5.747645
  C      -6.679237     -4.377277      4.316572
  C      -7.963814     -4.728279      3.529448
  C      -9.134923     -3.867781      3.922512
  C      -9.934237     -4.188572      5.028720
  C     -11.001808     -3.371143      5.402085
  C     -11.289245     -2.212295      4.675208
  C     -10.504333     -1.883510      3.568050
  C      -9.439486     -2.707887      3.196831
  C      -3.370680     -6.798746      8.174907
  N      -3.122731     -5.367343      8.055354
  C      -2.262836     -4.920712      6.959846
  C      -0.769671     -5.169516      7.283611
  C      -0.275522     -4.278409      8.389804
  C      -0.288023     -4.696024      9.727365
  C       0.136982     -3.843435     10.747879
  C       0.580080     -2.553266     10.445952
  C       0.596889     -2.124020      9.116445
  C       0.173102     -2.981861      8.100142
  H       0.378867     -3.686841      2.921932
  H       1.382666     -2.240006      3.198435
  H       0.482383     -2.401779      1.681213
  H      -0.649039     -1.986137      4.372444
  H      -2.664110     -1.638861      3.644149
  H      -1.697767     -1.873181      0.742934
  H      -2.043046     -0.396070      1.650647
  H      -4.508120     -0.704340      3.011874
  H      -6.894535     -0.956741      2.439199
  H      -7.567012     -1.994284      0.268408
  H      -5.806899     -2.754257     -1.325736
  H      -3.407738     -2.492970     -0.747447
  H      -6.923967     -6.095877      7.246186
  H      -7.544344     -6.629739      5.673140
  H      -5.780893     -6.495486      5.933756
  H      -6.150148     -4.095855      6.245233
  H      -6.552470     -3.286870      4.239462
  H      -7.750846     -4.585649      2.459442
  H      -8.218326     -5.789418      3.674254
  H      -9.710338     -5.087061      5.606615
  H     -11.612695     -3.638207      6.266798
  H     -12.123736     -1.572230      4.967587
  H     -10.723866     -0.985350      2.987156
  H      -8.832266     -2.453585      2.325377
  H      -2.429031     -7.333875      8.370327
  H      -3.848141     -7.255115      7.284790
  H      -4.029648     -6.974336      9.036653
  H      -4.013502     -4.874086      7.978665
  H      -2.402235     -3.832279      6.924618
  H      -0.191774     -4.967009      6.368640
  H      -0.606137     -6.226055      7.544842
  H      -0.642863     -5.700316      9.967941
  H       0.120411     -4.186984     11.784085
  H       0.912246     -1.885572     11.242772
  H       0.942520     -1.118366      8.869817
  H       0.190022     -2.642052      7.060381
  N      -4.031387     -2.920537      5.223516
  N      -4.200033     -1.873086      5.889847
  H      -5.202223     -1.630047      5.983224
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363281368457
  N      -2.413881     -3.538409      2.907926
  C      -2.068179     -4.365690      1.746132
  C      -1.934824     -5.816220      2.185717
  N      -3.100207     -6.190625      3.024391
  C      -4.308573     -6.489533      2.220680
  C      -5.564068     -6.247417      3.047399
  N      -5.451286     -4.958407      3.729155
  Mo     -3.614190     -4.361630      4.252767
  N      -2.626389     -5.408177      5.614644
  C      -2.000705     -6.659191      5.175216
  C      -2.789261     -7.248644      4.014476
  H      -1.969319     -7.409272      5.982199
  H      -0.947373     -6.494241      4.871587
  H      -3.748979     -7.631826      4.389867
  H      -2.244683     -8.086251      3.541086
  H      -6.421374     -6.269338      2.354374
  H      -5.723680     -7.085825      3.755299
  H      -4.308821     -5.799129      1.365205
  H      -4.273689     -7.523746      1.831289
  H      -1.117381     -4.055859      1.286309
  H      -2.836151     -4.273614      0.954290
  H      -1.035169     -5.919811      2.808645
  H      -1.839980     -6.500878      1.323494
  C       0.440486     -2.563924      2.719438
  N      -0.658030     -1.815639      3.320873
  C      -2.022272     -2.119607      2.875758
  C      -2.337280     -1.455692      1.519705
  C      -3.794454     -1.604694      1.149774
  C      -4.802100     -1.189447      2.034548
  C      -6.149482     -1.354085      1.716661
  C      -6.520441     -1.940438      0.503164
  C      -5.530186     -2.350041     -0.391388
  C      -4.181058     -2.181083     -0.067315
  C      -6.750342     -6.016824      6.173049
  N      -6.844494     -4.621316      5.758470
  C      -6.668689     -4.364793      4.326172
  C      -7.956619     -4.716006      3.544473
  C      -9.126473     -3.853415      3.937489
  C      -9.915018     -4.161007      5.055300
  C     -10.982175     -3.341826      5.426385
  C     -11.280375     -2.194591      4.685712
  C     -10.506944     -1.879389      3.566612
  C      -9.442610     -2.705458      3.197628
  C      -3.371626     -6.797722      8.164999
  N      -3.129577     -5.365156      8.047644
  C      -2.263278     -4.913465      6.958564
  C      -0.772205     -5.163170      7.289935
  C      -0.287866     -4.289218      8.413914
  C      -0.298836     -4.733452      9.742878
  C       0.118152     -3.898138     10.780836
  C       0.550953     -2.598421     10.505420
  C       0.565236     -2.142367      9.184883
  C       0.149639     -2.983218      8.150869
  H       0.396710     -3.658321      2.891195
  H       1.389448     -2.198620      3.137553
  H       0.472355     -2.387877      1.633938
  H      -0.632397     -1.952581      4.333344
  H      -2.657339     -1.626934      3.622766
  H      -1.708478     -1.868073      0.716361
  H      -2.071314     -0.391762      1.617864
  H      -4.530668     -0.740605      2.992825
  H      -6.913698     -1.026883      2.424366
  H      -7.575154     -2.070363      0.252771
  H      -5.807006     -2.801406     -1.346268
  H      -3.410856     -2.504529     -0.772565
  H      -6.904354     -6.079609      7.259715
  H      -7.542032     -6.611086      5.692851
  H      -5.775823     -6.489400      5.938141
  H      -6.127595     -4.085304      6.251626
  H      -6.540852     -3.274540      4.247560
  H      -7.746580     -4.576701      2.473469
  H      -8.211321     -5.776622      3.692818
  H      -9.683026     -5.050159      5.643964
  H     -11.584572     -3.598744      6.300043
  H     -12.114309     -1.553216      4.976486
  H     -10.735105     -0.990734      2.974642
  H      -8.845803     -2.462304      2.315901
  H      -2.429169     -7.327916      8.369725
  H      -3.838254     -7.256795      7.270592
  H      -4.038089     -6.976406      9.020470
  H      -4.022268     -4.876576      7.963619
  H      -2.403281     -3.824917      6.927839
  H      -0.188860     -4.945535      6.381943
  H      -0.607753     -6.223081      7.536181
  H      -0.645303     -5.745462      9.962796
  H       0.103403     -4.262764     11.809857
  H       0.876771     -1.944128     11.315920
  H       0.902324     -1.128938      8.958899
  H       0.163879     -2.621908      7.118452
  N      -4.015923     -2.905374      5.215867
  N      -4.180434     -1.855251      5.879224
  H      -5.182765     -1.625276      5.999328
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363327309828
  N      -2.399732     -3.535543      2.892153
  C      -2.060319     -4.368484      1.732563
  C      -1.930932     -5.817566      2.177725
  N      -3.095602     -6.184777      3.020861
  C      -4.306831     -6.481721      2.220945
  C      -5.559723     -6.236155      3.050512
  N      -5.442188     -4.947251      3.732495
  Mo     -3.602062     -4.349659      4.242233
  N      -2.620253     -5.394236      5.609614
  C      -1.995017     -6.646862      5.172555
  C      -2.785019     -7.239809      4.014402
  H      -1.962114     -7.394529      5.981547
  H      -0.942171     -6.482149      4.867257
  H      -3.744629     -7.620780      4.392396
  H      -2.241672     -8.079369      3.543090
  H      -6.418593     -6.255840      2.359291
  H      -5.720077     -7.074228      3.758559
  H      -4.307672     -5.791826      1.364939
  H      -4.275630     -7.516267      1.832193
  H      -1.109379     -4.063687      1.269253
  H      -2.829646     -4.276956      0.942046
  H      -1.030267     -5.922052      2.798848
  H      -1.840413     -6.505972      1.318001
  C       0.453400     -2.546711      2.661890
  N      -0.642378     -1.804766      3.276915
  C      -2.010662     -2.116069      2.849195
  C      -2.340568     -1.459970      1.492660
  C      -3.798619     -1.619963      1.132056
  C      -4.804880     -1.217643      2.024756
  C      -6.152364     -1.389598      1.712295
  C      -6.525153     -1.972672      0.497556
  C      -5.536677     -2.370401     -0.404018
  C      -4.187021     -2.192704     -0.085895
  C      -6.743701     -6.004255      6.182619
  N      -6.827091     -4.607577      5.768422
  C      -6.656512     -4.352203      4.335050
  C      -7.947382     -4.703622      3.558634
  C      -9.120095     -3.845010      3.952534
  C      -9.896746     -4.147154      5.080438
  C     -10.968851     -3.334087      5.450998
  C     -11.284412     -2.198513      4.699736
  C     -10.523509     -1.889056      3.570528
  C      -9.454118     -2.708889      3.202199
  C      -3.382951     -6.786331      8.156009
  N      -3.142316     -5.353605      8.038271
  C      -2.265768     -4.902770      6.956842
  C      -0.778498     -5.157517      7.300544
  C      -0.303212     -4.296853      8.438724
  C      -0.307866     -4.764283      9.759617
  C       0.102511     -3.943517     10.811784
  C       0.521834     -2.634912     10.558967
  C       0.528952     -2.155308      9.246762
  C       0.120184     -2.981720      8.198427
  H       0.420621     -3.641049      2.835951
  H       1.405306     -2.173155      3.065368
  H       0.468094     -2.372391      1.575855
  H      -0.603174     -1.940514      4.289116
  H      -2.638127     -1.620262      3.600480
  H      -1.713588     -1.870106      0.686602
  H      -2.081161     -0.393824      1.585083
  H      -4.532571     -0.771872      2.984289
  H      -6.915289     -1.071279      2.425550
  H      -7.580135     -2.108758      0.251628
  H      -5.814969     -2.818664     -1.359897
  H      -3.417877     -2.506059     -0.796719
  H      -6.888735     -6.065559      7.270532
  H      -7.545878     -6.589640      5.709009
  H      -5.776874     -6.487233      5.939172
  H      -6.104349     -4.076839      6.258763
  H      -6.527326     -3.262070      4.255213
  H      -7.741416     -4.564905      2.486847
  H      -8.198817     -5.764901      3.708486
  H      -9.650650     -5.026311      5.677994
  H     -11.561606     -3.586974      6.332359
  H     -12.122020     -1.561941      4.990147
  H     -10.764958     -1.009618      2.970277
  H      -8.869592     -2.470807      2.311013
  H      -2.441340     -7.313830      8.371144
  H      -3.840165     -7.248470      7.258308
  H      -4.057296     -6.964649      9.005485
  H      -4.035374     -4.867862      7.942209
  H      -2.402127     -3.813721      6.926871
  H      -0.187914     -4.931467      6.399281
  H      -0.616859     -6.219955      7.537013
  H      -0.643331     -5.783770      9.962057
  H       0.093185     -4.326584     11.834155
  H       0.842660     -1.991963     11.380512
  H       0.855162     -1.134520      9.038401
  H       0.128277     -2.601576      7.173191
  N      -3.998784     -2.889710      5.201699
  N      -4.158613     -1.835145      5.859235
  H      -5.159598     -1.622684      6.016008
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363368159495
  N      -2.385313     -3.535770      2.877449
  C      -2.050682     -4.373654      1.720149
  C      -1.924176     -5.821208      2.170850
  N      -3.088646     -6.182299      3.017074
  C      -4.301428     -6.477648      2.219007
  C      -5.553329     -6.229142      3.048995
  N      -5.432484     -4.940650      3.731910
  Mo     -3.590576     -4.341957      4.231365
  N      -2.618051     -5.385259      5.606003
  C      -1.990636     -6.638244      5.171387
  C      -2.779239     -7.234667      4.013962
  H      -1.956627     -7.384073      5.981929
  H      -0.937879     -6.471960      4.866471
  H      -3.739200     -7.614291      4.392409
  H      -2.235664     -8.075504      3.545274
  H      -6.412197     -6.246237      2.357680
  H      -5.715862     -7.066956      3.756776
  H      -4.301639     -5.788253      1.362586
  H      -4.272836     -7.512465      1.830765
  H      -1.099836     -4.073140      1.253933
  H      -2.821073     -4.283229      0.930496
  H      -1.022853     -5.926036      2.790869
  H      -1.836654     -6.512950      1.313469
  C       0.465636     -2.524294      2.603407
  N      -0.629822     -1.794156      3.233202
  C      -2.001235     -2.115486      2.823543
  C      -2.347074     -1.469111      1.466344
  C      -3.807335     -1.634822      1.118726
  C      -4.808573     -1.235549      2.018709
  C      -6.157775     -1.408574      1.713793
  C      -6.537239     -1.990981      0.500905
  C      -5.554046     -2.387190     -0.406870
  C      -4.202633     -2.207648     -0.097116
  C      -6.730386     -5.998621      6.189005
  N      -6.805977     -4.601040      5.776128
  C      -6.643635     -4.346162      4.341743
  C      -7.938004     -4.697155      3.572008
  C      -9.109510     -3.836981      3.965802
  C      -9.870518     -4.122647      5.108689
  C     -10.942388     -3.308673      5.478054
  C     -11.273459     -2.188345      4.710749
  C     -10.528220     -1.895211      3.566912
  C      -9.459006     -2.715994      3.199958
  C      -3.388509     -6.783611      8.152392
  N      -3.157825     -5.349644      8.030566
  C      -2.273281     -4.896653      6.956487
  C      -0.788411     -5.150730      7.310227
  C      -0.324435     -4.301700      8.461537
  C      -0.315400     -4.792973      9.773592
  C       0.085740     -3.984975     10.839130
  C       0.482009     -2.665258     10.608673
  C       0.475190     -2.161739      9.305370
  C       0.075772     -2.975406      8.243656
  H       0.450891     -3.618119      2.781631
  H       1.418849     -2.135860      2.989581
  H       0.459317     -2.353693      1.516772
  H      -0.575918     -1.928847      4.244757
  H      -2.621661     -1.617464      3.579157
  H      -1.725443     -1.881327      0.657105
  H      -2.089965     -0.401603      1.549918
  H      -4.531527     -0.790432      2.977125
  H      -6.916840     -1.091542      2.431677
  H      -7.593612     -2.128273      0.261391
  H      -5.837743     -2.835755     -1.361077
  H      -3.437303     -2.519215     -0.812938
  H      -6.862571     -6.058773      7.278621
  H      -7.543990     -6.575991      5.725229
  H      -5.771577     -6.491129      5.933485
  H      -6.075928     -4.075763      6.261471
  H      -6.514294     -3.256131      4.260857
  H      -7.735834     -4.561297      2.499214
  H      -8.189492     -5.758014      3.725411
  H      -9.612183     -4.989443      5.718981
  H     -11.522958     -3.549234      6.370888
  H     -12.110893     -1.550992      5.000190
  H     -10.781226     -1.027559      2.954382
  H      -8.887721     -2.490007      2.296902
  H      -2.444825     -7.302639      8.378654
  H      -3.833980     -7.254025      7.253154
  H      -4.069111     -6.963352      8.996609
  H      -4.053871     -4.872011      7.921543
  H      -2.409901     -3.807512      6.927130
  H      -0.193286     -4.913297      6.414837
  H      -0.624206     -6.214987      7.536114
  H      -0.632416     -5.821718      9.958779
  H       0.087232     -4.386757     11.854334
  H       0.796014     -2.032324     11.440552
  H       0.783423     -1.132003      9.114442
  H       0.072652     -2.576335      7.225626
  N      -3.984310     -2.878947      5.187395
  N      -4.140018     -1.820250      5.839216
  H      -5.138164     -1.624495      6.031432
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363404100455
  N      -2.370564     -3.538706      2.862026
  C      -2.038887     -4.382558      1.708517
  C      -1.917439     -5.828497      2.165938
  N      -3.083249     -6.181441      3.013789
  C      -4.296811     -6.473779      2.215820
  C      -5.548742     -6.221011      3.044157
  N      -5.423645     -4.934048      3.729236
  Mo     -3.580093     -4.335209      4.219772
  N      -2.619774     -5.377819      5.603325
  C      -1.991823     -6.632506      5.172623
  C      -2.778330     -7.231321      4.014920
  H      -1.959637     -7.376353      5.984972
  H      -0.938359     -6.466817      4.869788
  H      -3.739914     -7.607601      4.392668
  H      -2.235472     -8.074655      3.550039
  H      -6.406448     -6.233579      2.351056
  H      -5.716338     -7.058593      3.750949
  H      -4.294315     -5.785085      1.358816
  H      -4.271547     -7.508960      1.828196
  H      -1.087017     -4.087731      1.240810
  H      -2.808936     -4.293143      0.918132
  H      -1.016312     -5.934037      2.786130
  H      -1.832460     -6.524361      1.311563
  C       0.481756     -2.502729      2.542317
  N      -0.613475     -1.791182      3.193893
  C      -1.987778     -2.118507      2.799115
  C      -2.345836     -1.480355      1.441430
  C      -3.808340     -1.647261      1.106058
  C      -4.803433     -1.247839      2.012544
  C      -6.154621     -1.419886      1.715163
  C      -6.541883     -2.001741      0.504460
  C      -5.564573     -2.399693     -0.408774
  C      -4.211322     -2.221162     -0.106926
  C      -6.722516     -6.001975      6.186156
  N      -6.788076     -4.601636      5.780582
  C      -6.631357     -4.340576      4.346743
  C      -7.927893     -4.686695      3.579801
  C      -9.099016     -3.829367      3.980410
  C      -9.850080     -4.114397      5.130208
  C     -10.922049     -3.303564      5.505721
  C     -11.263359     -2.186692      4.737821
  C     -10.528149     -1.894092      3.587431
  C      -9.458668     -2.711887      3.214497
  C      -3.399678     -6.775667      8.156402
  N      -3.177280     -5.341172      8.024175
  C      -2.283885     -4.890662      6.956367
  C      -0.801979     -5.145411      7.320305
  C      -0.348287     -4.303414      8.480654
  C      -0.317528     -4.814663      9.784494
  C       0.073984     -4.014819     10.859815
  C       0.439086     -2.683234     10.647241
  C       0.410860     -2.159873      9.351960
  C       0.021042     -2.965281      8.280636
  H       0.486719     -3.597692      2.713601
  H       1.435255     -2.102125      2.915113
  H       0.454265     -2.325511      1.457160
  H      -0.544972     -1.933652      4.203531
  H      -2.601904     -1.617959      3.558348
  H      -1.731006     -1.897669      0.629621
  H      -2.087282     -0.412402      1.515478
  H      -4.520692     -0.803723      2.969791
  H      -6.909223     -1.102821      2.437574
  H      -7.599824     -2.138262      0.271479
  H      -5.854268     -2.849083     -1.360758
  H      -3.450187     -2.533993     -0.826573
  H      -6.844620     -6.066040      7.276693
  H      -7.546639     -6.568536      5.727697
  H      -5.771537     -6.503180      5.919176
  H      -6.051086     -4.084907      6.264685
  H      -6.500581     -3.250456      4.269352
  H      -7.728481     -4.544112      2.507257
  H      -8.178738     -5.748537      3.727342
  H      -9.583713     -4.978331      5.740968
  H     -11.494626     -3.544021      6.403729
  H     -12.101027     -1.551830      5.031817
  H     -10.788757     -1.029008      2.974507
  H      -8.895490     -2.485020      2.306627
  H      -2.454430     -7.286524      8.393968
  H      -3.836004     -7.257523      7.258702
  H      -4.084959     -6.952703      8.997524
  H      -4.075510     -4.871529      7.899693
  H      -2.418790     -3.801270      6.924975
  H      -0.202134     -4.901526      6.429749
  H      -0.636632     -6.210601      7.540313
  H      -0.609816     -5.853193      9.956094
  H       0.092180     -4.432172     11.868551
  H       0.745894     -2.056599     11.486550
  H       0.695038     -1.120768      9.174836
  H       0.000833     -2.550151      7.269150
  N      -3.969442     -2.868222      5.171848
  N      -4.118359     -1.804193      5.816417
  H      -5.110628     -1.624952      6.050149
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363430425909
  N      -2.359031     -3.542037      2.846445
  C      -2.031016     -4.391035      1.696062
  C      -1.911199     -5.835109      2.159910
  N      -3.076525     -6.182069      3.010566
  C      -4.291374     -6.474391      2.214545
  C      -5.542525     -6.217776      3.042735
  N      -5.414204     -4.931164      3.727465
  Mo     -3.569399     -4.330538      4.209642
  N      -2.615835     -5.371445      5.599038
  C      -1.987001     -6.627057      5.171845
  C      -2.772836     -7.228995      4.015215
  H      -1.955618     -7.369001      5.985997
  H      -0.933215     -6.461695      4.869668
  H      -3.734926     -7.603307      4.393622
  H      -2.230398     -8.074142      3.553264
  H      -6.400023     -6.228273      2.349254
  H      -5.712882     -7.054298      3.750093
  H      -4.288371     -5.787867      1.355831
  H      -4.268274     -7.510535      1.829230
  H      -1.079546     -4.100252      1.225277
  H      -2.802472     -4.303811      0.906657
  H      -1.009402     -5.939162      2.779500
  H      -1.828376     -6.535059      1.308642
  C       0.491970     -2.485805      2.479102
  N      -0.600354     -1.790449      3.152935
  C      -1.977916     -2.121764      2.774211
  C      -2.350064     -1.490070      1.417383
  C      -3.815812     -1.657698      1.096770
  C      -4.802461     -1.250350      2.008607
  C      -6.156422     -1.422050      1.723164
  C      -6.554587     -2.011391      0.519715
  C      -5.585503     -2.417529     -0.398787
  C      -4.229704     -2.239193     -0.109108
  C      -6.704241     -6.001177      6.188201
  N      -6.769906     -4.600360      5.784731
  C      -6.619242     -4.337910      4.350590
  C      -7.918646     -4.682066      3.587704
  C      -9.086776     -3.821886      3.991398
  C      -9.831704     -4.100550      5.146899
  C     -10.900273     -3.286564      5.524797
  C     -11.244538     -2.172707      4.753710
  C     -10.515649     -1.886566      3.597821
  C      -9.449358     -2.707605      3.222522
  C      -3.403373     -6.776962      8.150233
  N      -3.190369     -5.341032      8.016086
  C      -2.290481     -4.886518      6.955329
  C      -0.810614     -5.137287      7.329047
  C      -0.371799     -4.303293      8.500981
  C      -0.321866     -4.835300      9.795820
  C       0.055060     -4.044265     10.882879
  C       0.386255     -2.700772     10.691105
  C       0.339068     -2.156840      9.404771
  C      -0.036154     -2.953357      8.321843
  H       0.515673     -3.581173      2.645827
  H       1.446804     -2.073517      2.835665
  H       0.441972     -2.305167      1.395352
  H      -0.516798     -1.940300      4.160284
  H      -2.585271     -1.619557      3.537739
  H      -1.744149     -1.912874      0.601711
  H      -2.089729     -0.421937      1.482388
  H      -4.511288     -0.800372      2.960579
  H      -6.904698     -1.098863      2.449374
  H      -7.614661     -2.147389      0.296226
  H      -5.883742     -2.872890     -1.345254
  H      -3.474827     -2.558145     -0.832730
  H      -6.818556     -6.066084      7.279587
  H      -7.532837     -6.565834      5.735379
  H      -5.755997     -6.503938      5.914183
  H      -6.028995     -4.085982      6.265538
  H      -6.488165     -3.247920      4.273498
  H      -7.721492     -4.538768      2.514929
  H      -8.171475     -5.743594      3.734445
  H      -9.563643     -4.962461      5.759835
  H     -11.467679     -3.521972      6.427436
  H     -12.079692     -1.535315      5.049652
  H     -10.778613     -1.024056      2.982218
  H      -8.890502     -2.484799      2.311025
  H      -2.455719     -7.280518      8.393265
  H      -3.832079     -7.263911      7.251674
  H      -4.091218     -6.957296      8.988544
  H      -4.090958     -4.878815      7.881201
  H      -2.428174     -3.797382      6.924645
  H      -0.205171     -4.882688      6.445226
  H      -0.640848     -6.203334      7.541276
  H      -0.587223     -5.883577      9.951435
  H       0.088284     -4.477803     11.884373
  H       0.681567     -2.080764     11.539382
  H       0.597010     -1.108321      9.243836
  H      -0.071879     -2.521573      7.317783
  N      -3.954638     -2.860019      5.158215
  N      -4.098151     -1.791617      5.796469
  H      -5.084147     -1.625175      6.063506
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363447804551
  N      -2.351585     -3.545622      2.837154
  C      -2.023758     -4.400378      1.691093
  C      -1.907961     -5.842640      2.161479
  N      -3.075774     -6.182430      3.011049
  C      -4.290082     -6.473209      2.213535
  C      -5.542324     -6.210937      3.038212
  N      -5.410844     -4.924982      3.722871
  Mo     -3.565254     -4.325512      4.203697
  N      -2.620064     -5.366775      5.598883
  C      -1.992769     -6.624540      5.175791
  C      -2.777845     -7.227553      4.019299
  H      -1.964671     -7.364807      5.991555
  H      -0.938084     -6.462083      4.875184
  H      -3.742058     -7.597651      4.396530
  H      -2.237035     -8.075755      3.561063
  H      -6.397725     -6.217962      2.341945
  H      -5.718634     -7.046175      3.745598
  H      -4.283272     -5.789109      1.352920
  H      -4.269391     -7.510427      1.830922
  H      -1.071022     -4.114105      1.220279
  H      -2.794138     -4.315241      0.900235
  H      -1.007620     -5.945809      2.783448
  H      -1.825090     -6.546603      1.313493
  C       0.501608     -2.468564      2.433869
  N      -0.590308     -1.793523      3.128644
  C      -1.969188     -2.125405      2.757479
  C      -2.346361     -1.499150      1.399794
  C      -3.813402     -1.666744      1.085629
  C      -4.796063     -1.249693      1.996863
  C      -6.151235     -1.422100      1.717264
  C      -6.554175     -2.021462      0.520415
  C      -5.588533     -2.437579     -0.397645
  C      -4.231781     -2.258766     -0.113573
  C      -6.696298     -6.000871      6.180971
  N      -6.763545     -4.598952      5.782032
  C      -6.614723     -4.332161      4.348676
  C      -7.915364     -4.673872      3.586339
  C      -9.081922     -3.815921      3.999555
  C      -9.826078     -4.103189      5.153486
  C     -10.892005     -3.289983      5.540016
  C     -11.234771     -2.168576      4.779124
  C     -10.507040     -1.874235      3.624641
  C      -9.443127     -2.694471      3.240723
  C      -3.398522     -6.777163      8.158478
  N      -3.197336     -5.340120      8.016590
  C      -2.298881     -4.882017      6.956169
  C      -0.818414     -5.126649      7.330537
  C      -0.388302     -4.300531      8.511462
  C      -0.306961     -4.853161      9.795989
  C       0.060880     -4.070632     10.892334
  C       0.351711     -2.715162     10.720130
  C       0.273905     -2.150978      9.443951
  C      -0.092124     -2.938944      8.351739
  H       0.544514     -3.564925      2.590486
  H       1.455632     -2.045674      2.780181
  H       0.433630     -2.279915      1.352498
  H      -0.496078     -1.955199      4.133184
  H      -2.573833     -1.621015      3.521870
  H      -1.745433     -1.928429      0.583909
  H      -2.083782     -0.431140      1.457162
  H      -4.500820     -0.792004      2.943912
  H      -6.896860     -1.091754      2.442973
  H      -7.615135     -2.157381      0.301425
  H      -5.890449     -2.900856     -1.339054
  H      -3.479347     -2.585212     -0.836355
  H      -6.808661     -6.069315      7.272386
  H      -7.525308     -6.564988      5.728235
  H      -5.747947     -6.501693      5.903867
  H      -6.021451     -4.086105      6.262599
  H      -6.483473     -3.242080      4.273768
  H      -7.719762     -4.522610      2.514245
  H      -8.167824     -5.736358      3.725942
  H      -9.559896     -4.971586      5.758022
  H     -11.458339     -3.531700      6.441656
  H     -12.068029     -1.531938      5.081797
  H     -10.769524     -1.006355      3.016421
  H      -8.884487     -2.465070      2.330899
  H      -2.446361     -7.271889      8.401501
  H      -3.825965     -7.272543      7.263906
  H      -4.082528     -6.958819      8.999689
  H      -4.101417     -4.886193      7.877912
  H      -2.441353     -3.793468      6.925837
  H      -0.212626     -4.860512      6.450295
  H      -0.641639     -6.193222      7.534095
  H      -0.540382     -5.911170      9.936638
  H       0.118508     -4.520174     11.885621
  H       0.639614     -2.101453     11.575517
  H       0.500794     -1.093098      9.298181
  H      -0.152000     -2.490806      7.355884
  N      -3.945471     -2.850889      5.148442
  N      -4.081560     -1.777743      5.780216
  H      -5.061212     -1.617880      6.073001
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363456028644
  N      -2.351352     -3.545430      2.832094
  C      -2.024310     -4.401899      1.687154
  C      -1.907454     -5.843185      2.160068
  N      -3.074733     -6.182116      3.010449
  C      -4.289200     -6.474926      2.213877
  C      -5.540974     -6.211174      3.038818
  N      -5.409501     -4.923859      3.721006
  Mo     -3.563939     -4.322962      4.200882
  N      -2.617091     -5.362197      5.596543
  C      -1.989709     -6.620318      5.175010
  C      -2.775716     -7.225472      4.020174
  H      -1.960646     -7.359420      5.991719
  H      -0.935356     -6.458187      4.873076
  H      -3.739538     -7.595288      4.398620
  H      -2.235016     -8.074310      3.562918
  H      -6.396953     -6.219581      2.343334
  H      -5.716550     -7.045227      3.747732
  H      -4.282935     -5.792543      1.351907
  H      -4.268209     -7.512904      1.833419
  H      -1.071972     -4.116009      1.215290
  H      -2.795402     -4.318434      0.896946
  H      -1.007070     -5.944312      2.782255
  H      -1.824191     -6.548657      1.313391
  C       0.502181     -2.471914      2.422137
  N      -0.587743     -1.795259      3.118401
  C      -1.967421     -2.125509      2.749699
  C      -2.346521     -1.500275      1.392043
  C      -3.814426     -1.668660      1.081246
  C      -4.794790     -1.245547      1.992287
  C      -6.150667     -1.419571      1.717675
  C      -6.556677     -2.026589      0.525734
  C      -5.593515     -2.448179     -0.392519
  C      -4.235942     -2.267596     -0.113301
  C      -6.693455     -5.999749      6.181618
  N      -6.760661     -4.598222      5.781398
  C      -6.613550     -4.332137      4.347750
  C      -7.915279     -4.675108      3.587003
  C      -9.080640     -3.816043      4.001747
  C      -9.828214     -4.106598      5.152581
  C     -10.892669     -3.291950      5.540410
  C     -11.230450     -2.166008      4.783963
  C     -10.499341     -1.868502      3.632438
  C      -9.436958     -2.690071      3.247094
  C      -3.399856     -6.772925      8.153125
  N      -3.195495     -5.336110      8.014477
  C      -2.297524     -4.876606      6.954087
  C      -0.816820     -5.118850      7.329550
  C      -0.391249     -4.298480      8.516483
  C      -0.303929     -4.860482      9.796598
  C       0.060092     -4.083886     10.898446
  C       0.340681     -2.725057     10.736399
  C       0.256560     -2.151445      9.464839
  C      -0.105359     -2.933505      8.366987
  H       0.547529     -3.567452      2.583853
  H       1.457502     -2.046361      2.761798
  H       0.429596     -2.288852      1.340148
  H      -0.491992     -1.955806      4.122925
  H      -2.570805     -1.619725      3.514090
  H      -1.747527     -1.930611      0.575251
  H      -2.084027     -0.432243      1.448286
  H      -4.496615     -0.781813      2.935473
  H      -6.894317     -1.084485      2.443316
  H      -7.618183     -2.163796      0.310224
  H      -5.898048     -2.916758     -1.330428
  H      -3.485487     -2.597939     -0.836430
  H      -6.805631     -6.067061      7.273165
  H      -7.522634     -6.564387      5.729838
  H      -5.745216     -6.501089      5.904857
  H      -6.017719     -4.085214      6.260583
  H      -6.483464     -3.241991      4.272525
  H      -7.720824     -4.525185      2.514568
  H      -8.167965     -5.737351      3.728045
  H      -9.566207     -4.978770      5.753610
  H     -11.461736     -3.536039      6.439701
  H     -12.062416     -1.528215      5.087921
  H     -10.758218     -0.997161      3.027604
  H      -8.875517     -2.458830      2.339496
  H      -2.448152     -7.270502      8.392050
  H      -3.831064     -7.264501      7.258256
  H      -4.081913     -6.955116      8.995714
  H      -4.098711     -4.879282      7.879527
  H      -2.442020     -3.788361      6.924033
  H      -0.209628     -4.846067      6.452248
  H      -0.637662     -6.186061      7.527765
  H      -0.529312     -5.921247      9.929315
  H       0.122819     -4.540820     11.888038
  H       0.625298     -2.115833     11.596085
  H       0.475299     -1.090774      9.327153
  H      -0.170535     -2.477959      7.375041
  N      -3.943054     -2.846582      5.143256
  N      -4.078248     -1.772097      5.773001
  H      -5.057362     -1.612464      6.067697
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363460261031
  N      -2.352969     -3.545813      2.833031
  C      -2.024282     -4.402961      1.688980
  C      -1.909049     -5.844113      2.162499
  N      -3.077850     -6.182115      3.011181
  C      -4.291540     -6.474446      2.213252
  C      -5.543952     -6.209075      3.036819
  N      -5.412220     -4.921344      3.718276
  Mo     -3.566711     -4.321940      4.201212
  N      -2.619772     -5.361478      5.596956
  C      -1.993944     -6.620496      5.176179
  C      -2.780504     -7.225327      4.021487
  H      -1.965816     -7.359340      5.993101
  H      -0.939415     -6.460019      4.874102
  H      -3.744872     -7.594027      4.399629
  H      -2.240483     -8.074966      3.564831
  H      -6.399404     -6.217149      2.340711
  H      -5.720751     -7.042761      3.745862
  H      -4.283662     -5.792579      1.350875
  H      -4.270834     -7.512674      1.833590
  H      -1.070901     -4.117525      1.218858
  H      -2.793968     -4.319450      0.897534
  H      -1.009843     -5.945157      2.786318
  H      -1.824616     -6.549990      1.316277
  C       0.502981     -2.474769      2.428671
  N      -0.587996     -1.797669      3.122312
  C      -1.966916     -2.126114      2.750568
  C      -2.343122     -1.500661      1.392163
  C      -3.810569     -1.669562      1.079206
  C      -4.792028     -1.244601      1.988377
  C      -6.147546     -1.419314      1.712976
  C      -6.552195     -2.029008      0.521938
  C      -5.588111     -2.452196     -0.394584
  C      -4.230740     -2.270775     -0.114564
  C      -6.692718     -5.993007      6.181296
  N      -6.763793     -4.592432      5.778266
  C      -6.616590     -4.329163      4.343918
  C      -7.918688     -4.674856      3.584475
  C      -9.084728     -3.817553      4.000905
  C      -9.835042     -4.113958      5.148293
  C     -10.900054     -3.300770      5.537986
  C     -11.235391     -2.170557      4.786896
  C     -10.501335     -1.867078      3.638761
  C      -9.438580     -2.687136      3.251504
  C      -3.394601     -6.772570      8.155683
  N      -3.192112     -5.335720      8.016449
  C      -2.298028     -4.874655      6.953509
  C      -0.815992     -5.114159      7.325762
  C      -0.389497     -4.296355      8.514275
  C      -0.293106     -4.863222      9.791601
  C       0.073014     -4.089604     10.894830
  C       0.346552     -2.728883     10.737103
  C       0.253280     -2.150383      9.468416
  C      -0.110527     -2.929507      8.369051
  H       0.548592     -3.570084      2.592169
  H       1.457970     -2.048581      2.768689
  H       0.432283     -2.293441      1.346299
  H      -0.494535     -1.957575      4.127105
  H      -2.571578     -1.619445      3.513369
  H      -1.742732     -1.930399      0.576096
  H      -2.081323     -0.432567      1.449745
  H      -4.494561     -0.779006      2.930836
  H      -6.891918     -1.082647      2.437147
  H      -7.613410     -2.167025      0.305545
  H      -5.891816     -2.922607     -1.331890
  H      -3.479660     -2.601913     -0.836661
  H      -6.808095     -6.058907      7.272584
  H      -7.518411     -6.561379      5.727867
  H      -5.741855     -6.491162      5.908068
  H      -6.022615     -4.076220      6.256739
  H      -6.487539     -3.238950      4.266749
  H      -7.725891     -4.525644      2.511627
  H      -8.169382     -5.737322      3.727054
  H      -9.574774     -4.989381      5.745370
  H     -11.471534     -3.549442      6.434480
  H     -12.067662     -1.533971      5.092446
  H     -10.758398     -0.992225      3.038255
  H      -8.874903     -2.452117      2.346290
  H      -2.441636     -7.268968      8.392307
  H      -3.827523     -7.264607      7.261890
  H      -4.074244     -6.955234      9.000105
  H      -4.096042     -4.879098      7.885816
  H      -2.445184     -3.786809      6.923437
  H      -0.210560     -4.837878      6.448315
  H      -0.634369     -6.181480      7.521160
  H      -0.512961     -5.925572      9.921050
  H       0.143049     -4.550463     11.882113
  H       0.632759     -2.121925     11.597870
  H       0.466429     -1.088147      9.334038
  H      -0.182578     -2.469903      7.379516
  N      -3.944975     -2.844587      5.142272
  N      -4.079304     -1.769463      5.771335
  H      -5.059197     -1.606911      6.061872
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363462053325
  N      -2.351412     -3.546766      2.830492
  C      -2.022365     -4.405042      1.687412
  C      -1.908318     -5.845814      2.162322
  N      -3.077730     -6.182440      3.010806
  C      -4.291206     -6.474435      2.212496
  C      -5.543825     -6.207997      3.035388
  N      -5.411610     -4.920099      3.716689
  Mo     -3.565960     -4.320773      4.199037
  N      -2.620301     -5.359495      5.596353
  C      -1.994613     -6.619008      5.176638
  C      -2.781128     -7.224746      4.022285
  H      -1.966427     -7.357226      5.994066
  H      -0.940055     -6.458859      4.874428
  H      -3.745734     -7.592708      4.400552
  H      -2.241280     -8.075030      3.566597
  H      -6.399062     -6.215536      2.339022
  H      -5.721422     -7.041506      3.744408
  H      -4.282442     -5.792818      1.349921
  H      -4.270910     -7.512799      1.833235
  H      -1.068382     -4.120436      1.217996
  H      -2.791356     -4.321708      0.895287
  H      -1.009524     -5.946745      2.786689
  H      -1.823784     -6.552512      1.316797
  C       0.505295     -2.473927      2.420591
  N      -0.585322     -1.798849      3.116529
  C      -1.964538     -2.127251      2.746663
  C      -2.341974     -1.502735      1.388069
  C      -3.809744     -1.671373      1.076703
  C      -4.790184     -1.243795      1.985917
  C      -6.146050     -1.417527      1.711772
  C      -6.552138     -2.029177      0.522209
  C      -5.589232     -2.455018     -0.394155
  C      -4.231399     -2.274312     -0.115659
  C      -6.692169     -5.991758      6.181585
  N      -6.761288     -4.591060      5.778322
  C      -6.615455     -4.328347      4.343620
  C      -7.918294     -4.674762      3.585894
  C      -9.084459     -3.818077      4.003005
  C      -9.836799     -4.117780      5.148084
  C     -10.902198     -3.305359      5.538582
  C     -11.235643     -2.172583      4.790615
  C     -10.499322     -1.865601      3.644801
  C      -9.436384     -2.684894      3.256761
  C      -3.396782     -6.767693      8.157470
  N      -3.194170     -5.331246      8.015568
  C      -2.299310     -4.871659      6.952649
  C      -0.817633     -5.110992      7.326132
  C      -0.392323     -4.295898      8.516908
  C      -0.287197     -4.868201      9.791058
  C       0.078725     -4.097733     10.896554
  C       0.343234     -2.734665     10.744333
  C       0.241009     -2.150648      9.478850
  C      -0.122495     -2.926619      8.377183
  H       0.553708     -3.569055      2.584262
  H       1.460401     -2.045589      2.757721
  H       0.431443     -2.293091      1.338347
  H      -0.490234     -1.959026      4.121084
  H      -2.568148     -1.619595      3.509619
  H      -1.742347     -1.932581      0.571503
  H      -2.080102     -0.434617      1.445179
  H      -4.491478     -0.776779      2.927237
  H      -6.889515     -1.078453      2.435714
  H      -7.613617     -2.166763      0.306811
  H      -5.894221     -2.927007     -1.330298
  H      -3.481273     -2.607289     -0.837902
  H      -6.806827     -6.057343      7.272952
  H      -7.519268     -6.558561      5.728831
  H      -5.742563     -6.491762      5.907467
  H      -6.018803     -4.075818      6.255809
  H      -6.486754     -3.238080      4.266127
  H      -7.726892     -4.526437      2.512681
  H      -8.168133     -5.737211      3.729821
  H      -9.577857     -4.995140      5.742931
  H     -11.475525     -3.556811      6.433116
  H     -12.068173     -1.536643      5.096775
  H     -10.754772     -0.988462      3.046945
  H      -8.871175     -2.447429      2.353110
  H      -2.443954     -7.263460      8.396103
  H      -3.828860     -7.261681      7.264348
  H      -4.077159     -6.948521      9.001708
  H      -4.097936     -4.874583      7.884114
  H      -2.446458     -3.783836      6.921194
  H      -0.211782     -4.832420      6.449679
  H      -0.635456     -6.178593      7.519349
  H      -0.499963     -5.932534      9.916297
  H       0.155715     -4.562955     11.881273
  H       0.629397     -2.130141     11.606817
  H       0.446967     -1.086468      9.348745
  H      -0.201610     -2.462465      7.390320
  N      -3.943398     -2.842252      5.138481
  N      -4.076624     -1.765831      5.765729
  H      -5.055288     -1.604713      6.061152
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363463179370
  N      -2.350438     -3.547669      2.830730
  C      -2.020819     -4.405972      1.687831
  C      -1.907890     -5.846843      2.162716
  N      -3.077976     -6.182929      3.010557
  C      -4.291030     -6.474302      2.211478
  C      -5.544126     -6.207553      3.033512
  N      -5.411925     -4.919761      3.714965
  Mo     -3.566324     -4.320914      4.198293
  N      -2.621794     -5.359619      5.596520
  C      -1.996278     -6.619351      5.177186
  C      -2.782351     -7.225065      4.022486
  H      -1.968564     -7.357529      5.994698
  H      -0.941527     -6.459449      4.875426
  H      -3.747303     -7.592560      4.400346
  H      -2.242539     -8.075657      3.567342
  H      -6.398936     -6.214707      2.336603
  H      -5.722453     -7.041082      3.742356
  H      -4.281319     -5.792492      1.349064
  H      -4.270961     -7.512613      1.832033
  H      -1.066307     -4.121666      1.219381
  H      -2.789127     -4.322065      0.895051
  H      -1.009465     -5.948331      2.787534
  H      -1.823287     -6.553557      1.317219
  C       0.506802     -2.474178      2.419871
  N      -0.584038     -1.799754      3.115980
  C      -1.963291     -2.128261      2.746677
  C      -2.341233     -1.504000      1.388008
  C      -3.809214     -1.671844      1.077623
  C      -4.788728     -1.242663      1.987086
  C      -6.144898     -1.415493      1.713904
  C      -6.552244     -2.027838      0.525099
  C      -5.590270     -2.455367     -0.391380
  C      -4.232090     -2.275568     -0.113917
  C      -6.690494     -5.990656      6.180597
  N      -6.760872     -4.590054      5.776998
  C      -6.615549     -4.327959      4.342051
  C      -7.918634     -4.675259      3.585461
  C      -9.084812     -3.818772      4.002563
  C      -9.837571     -4.119210      5.147135
  C     -10.902980     -3.306937      5.537945
  C     -11.235855     -2.173488      4.790810
  C     -10.498941     -1.865599      3.645568
  C      -9.436099     -2.684783      3.257247
  C      -3.397686     -6.766084      8.159348
  N      -3.195740     -5.329754      8.015610
  C      -2.300718     -4.871117      6.952485
  C      -0.819218     -5.110559      7.326013
  C      -0.393474     -4.295579      8.516646
  C      -0.282012     -4.869408      9.789544
  C       0.084762     -4.099368     10.895075
  C       0.343885     -2.735133     10.744117
  C       0.235371     -2.149597      9.479842
  C      -0.129009     -2.925124      8.378184
  H       0.556028     -3.569253      2.583619
  H       1.461731     -2.045116      2.756559
  H       0.432513     -2.293419      1.337615
  H      -0.488582     -1.959311      4.120591
  H      -2.566588     -1.620292      3.509681
  H      -1.742114     -1.933909      0.571120
  H      -2.078995     -0.435948      1.445069
  H      -4.489014     -0.775272      2.927893
  H      -6.887588     -1.075114      2.437994
  H      -7.613951     -2.164895      0.310463
  H      -5.896257     -2.928082     -1.326829
  H      -3.482773     -2.609915     -0.836352
  H      -6.805271     -6.056192      7.271939
  H      -7.517039     -6.558148      5.727721
  H      -5.740450     -6.489870      5.906542
  H      -6.018488     -4.074224      6.253977
  H      -6.487124     -3.237688      4.264013
  H      -7.728236     -4.528026      2.511910
  H      -8.167857     -5.737655      3.730816
  H      -9.578995     -4.997079      5.741436
  H     -11.476749     -3.559084      6.432002
  H     -12.068435     -1.537696      5.097128
  H     -10.753881     -0.987746      3.048544
  H      -8.870375     -2.446588      2.354106
  H      -2.444846     -7.260934      8.399852
  H      -3.828467     -7.261716      7.266491
  H      -4.078890     -6.946021      9.003096
  H      -4.099593     -4.873508      7.883576
  H      -2.447715     -3.783285      6.920062
  H      -0.213647     -4.832091      6.449280
  H      -0.637007     -6.178159      7.519201
  H      -0.490517     -5.934709      9.913862
  H       0.166617     -4.565851     11.878802
  H       0.630817     -2.130938     11.606569
  H       0.437069     -1.084488      9.350641
  H      -0.213073     -2.459518      7.392388
  N      -3.943848     -2.842059      5.137001
  N      -4.076925     -1.765201      5.763602
  H      -5.055509     -1.603947      6.059179
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363463675305
  N      -2.350085     -3.548393      2.830961
  C      -2.020144     -4.406714      1.688116
  C      -1.907850     -5.847665      2.162887
  N      -3.078234     -6.183422      3.010429
  C      -4.291101     -6.474452      2.211016
  C      -5.544446     -6.207695      3.032624
  N      -5.412319     -4.919972      3.714129
  Mo     -3.566712     -4.321292      4.197882
  N      -2.622833     -5.359924      5.596663
  C      -1.997392     -6.619747      5.177519
  C      -2.783217     -7.225420      4.022650
  H      -1.969983     -7.357908      5.995092
  H      -0.942515     -6.459969      4.876069
  H      -3.748410     -7.592497      4.400321
  H      -2.243507     -8.076277      3.567897
  H      -6.399010     -6.214715      2.335389
  H      -5.723111     -7.041189      3.741437
  H      -4.280956     -5.792462      1.348751
  H      -4.271188     -7.512700      1.831339
  H      -1.065323     -4.122584      1.220258
  H      -2.788023     -4.322403      0.894937
  H      -1.009546     -5.949670      2.787814
  H      -1.823412     -6.554318      1.317325
  C       0.507521     -2.475210      2.420704
  N      -0.583571     -1.800574      3.116183
  C      -1.962800     -2.129068      2.746751
  C      -2.340430     -1.504926      1.387875
  C      -3.808471     -1.671621      1.077529
  C      -4.787509     -1.240549      1.986568
  C      -6.143862     -1.412298      1.713568
  C      -6.551867     -2.025397      0.525375
  C      -5.590315     -2.454790     -0.390689
  C      -4.231956     -2.276119     -0.113420
  C      -6.689081     -5.990681      6.180095
  N      -6.760663     -4.590133      5.776427
  C      -6.615794     -4.328205      4.341346
  C      -7.919051     -4.676089      3.585558
  C      -9.084985     -3.819418      4.002749
  C      -9.838779     -4.120810      5.146380
  C     -10.903887     -3.308321      5.537550
  C     -11.235373     -2.173646      4.791678
  C     -10.497353     -1.864726      3.647398
  C      -9.434828     -2.684140      3.258749
  C      -3.398039     -6.765386      8.160607
  N      -3.196820     -5.329062      8.015690
  C      -2.301715     -4.870987      6.952465
  C      -0.820323     -5.110430      7.325908
  C      -0.394364     -4.295159      8.516229
  C      -0.276556     -4.870102      9.788046
  C       0.090591     -4.099996     10.893436
  C       0.343786     -2.734549     10.743368
  C       0.228983     -2.147924      9.480129
  C      -0.135785     -2.923488      8.378663
  H       0.556606     -3.570265      2.584640
  H       1.462288     -2.046069      2.757736
  H       0.433650     -2.294588      1.338377
  H      -0.488306     -1.959287      4.120935
  H      -2.566143     -1.620837      3.509549
  H      -1.741432     -1.935229      0.571127
  H      -2.077509     -0.437018      1.444849
  H      -4.487265     -0.772600      2.926934
  H      -6.886152     -1.070494      2.437391
  H      -7.613706     -2.161613      0.310890
  H      -5.896768     -2.928117     -1.325660
  H      -3.483016     -2.612015     -0.835527
  H      -6.803481     -6.056226      7.271468
  H      -7.515338     -6.558814      5.727483
  H      -5.738717     -6.489155      5.905711
  H      -6.018254     -4.073934      6.252990
  H      -6.487542     -3.237936      4.263061
  H      -7.729420     -4.529692      2.511742
  H      -8.168013     -5.738424      3.731901
  H      -9.581297     -4.999694      5.739702
  H     -11.478436     -3.561242      6.430890
  H     -12.067778     -1.537691      5.098165
  H     -10.751250     -0.985853      3.051423
  H      -8.868137     -2.444929      2.356482
  H      -2.445160     -7.259500      8.402435
  H      -3.827769     -7.262185      7.267881
  H      -4.079901     -6.944937      9.003883
  H      -4.100841     -4.873333      7.883114
  H      -2.448583     -3.783148      6.919462
  H      -0.215093     -4.832201      6.448807
  H      -0.637928     -6.177963      7.519272
  H      -0.480349     -5.936401      9.911678
  H       0.177317     -4.567385     11.876312
  H       0.631014     -2.130285     11.605667
  H       0.426030     -1.081866      9.351583
  H      -0.224873     -2.456872      7.393759
  N      -3.944306     -2.842265      5.136134
  N      -4.077287     -1.765114      5.762254
  H      -5.055861     -1.603665      6.057755
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363464100807
  N      -2.348453     -3.548860      2.830324
  C      -2.019169     -4.407448      1.687399
  C      -1.907643     -5.848417      2.162182
  N      -3.078172     -6.183359      3.009801
  C      -4.291106     -6.474128      2.210413
  C      -5.544467     -6.206986      3.031845
  N      -5.412199     -4.919163      3.713057
  Mo     -3.566356     -4.320727      4.196655
  N      -2.623378     -5.359273      5.596114
  C      -1.997869     -6.619126      5.177222
  C      -2.783656     -7.225040      4.022482
  H      -1.970501     -7.357131      5.994940
  H      -0.942967     -6.459355      4.875819
  H      -3.749023     -7.591618      4.400198
  H      -2.244122     -8.076271      3.568226
  H      -6.398937     -6.214073      2.334479
  H      -5.723351     -7.040240      3.740886
  H      -4.280705     -5.792198      1.348098
  H      -4.271559     -7.512412      1.830772
  H      -1.064287     -4.123806      1.219405
  H      -2.787114     -4.322716      0.894342
  H      -1.009302     -5.951088      2.786953
  H      -1.823829     -6.555146      1.316623
  C       0.509158     -2.476543      2.418058
  N      -0.581421     -1.801224      3.113684
  C      -1.960994     -2.129644      2.745364
  C      -2.339515     -1.505709      1.386606
  C      -3.807697     -1.672480      1.077219
  C      -4.786020     -1.241291      1.986903
  C      -6.142576     -1.413400      1.715096
  C      -6.551473     -2.026895      0.527426
  C      -5.590571     -2.456386     -0.389328
  C      -4.232041     -2.277445     -0.113204
  C      -6.687129     -5.989760      6.179490
  N      -6.759760     -4.589274      5.775762
  C      -6.615480     -4.327368      4.340554
  C      -7.919071     -4.675639      3.585573
  C      -9.084794     -3.819097      4.003621
  C      -9.838329     -4.121172      5.147256
  C     -10.903165     -3.308798      5.539354
  C     -11.234678     -2.173532      4.794382
  C     -10.496935     -1.863934      3.650107
  C      -9.434648     -2.683245      3.260545
  C      -3.398523     -6.764832      8.160606
  N      -3.198301     -5.328401      8.015022
  C      -2.302890     -4.870276      6.952068
  C      -0.821662     -5.109431      7.326023
  C      -0.396598     -4.294606      8.516990
  C      -0.272945     -4.871652      9.787300
  C       0.093510     -4.102217     10.893410
  C       0.340141     -2.735325     10.745555
  C       0.219505     -2.146621      9.483811
  C      -0.144555     -2.921499      8.381649
  H       0.557848     -3.571572      2.582330
  H       1.464152     -2.047639      2.754714
  H       0.434988     -2.296236      1.335693
  H      -0.485446     -1.958949      4.118518
  H      -2.563720     -1.621098      3.508450
  H      -1.740885     -1.936122      0.569650
  H      -2.076575     -0.437792      1.443303
  H      -4.485058     -0.773043      2.926896
  H      -6.884279     -1.071615      2.439535
  H      -7.613460     -2.163266      0.313834
  H      -5.897672     -2.929970     -1.323949
  H      -3.483655     -2.613462     -0.835821
  H      -6.800920     -6.055249      7.270928
  H      -7.513249     -6.558493      5.727370
  H      -5.736543     -6.487539      5.904644
  H      -6.017292     -4.072760      6.251911
  H      -6.487297     -3.237110      4.262145
  H      -7.730407     -4.529428      2.511541
  H      -8.167666     -5.738014      3.732258
  H      -9.580886     -5.000575      5.739832
  H     -11.477421     -3.562233      6.432739
  H     -12.066895     -1.537648      5.101521
  H     -10.750941     -0.984635      3.054806
  H      -8.868139     -2.443329      2.358366
  H      -2.445549     -7.258110      8.403718
  H      -3.826974     -7.262524      7.267764
  H      -4.081164     -6.944445      9.003229
  H      -4.102607     -4.873491      7.881592
  H      -2.449926     -3.782470      6.918947
  H      -0.216235     -4.830695      6.449179
  H      -0.638851     -6.176954      7.519000
  H      -0.471509     -5.939145      9.909187
  H       0.184781     -4.571283     11.875072
  H       0.626766     -2.131553     11.608396
  H       0.411407     -1.079421      9.356968
  H      -0.238343     -2.453132      7.398012
  N      -3.943585     -2.841262      5.134228
  N      -4.076179     -1.763642      5.759621
  H      -5.054609     -1.601852      6.055411
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363464571724
  N      -2.349059     -3.549343      2.830689
  C      -2.019865     -4.407880      1.687654
  C      -1.908204     -5.848898      2.162259
  N      -3.078582     -6.183953      3.009989
  C      -4.291579     -6.474865      2.210754
  C      -5.544901     -6.207949      3.032302
  N      -5.412764     -4.920127      3.713512
  Mo     -3.566883     -4.321456      4.196925
  N      -2.623620     -5.359874      5.596247
  C      -1.997990     -6.619614      5.177233
  C      -2.783953     -7.225587      4.022677
  H      -1.970388     -7.357621      5.994950
  H      -0.943167     -6.459697      4.875641
  H      -3.749285     -7.592043      4.400588
  H      -2.244537     -8.076898      3.568432
  H      -6.399356     -6.215170      2.334911
  H      -5.723711     -7.041191      3.741368
  H      -4.281422     -5.792862      1.348491
  H      -4.271954     -7.513103      1.830977
  H      -1.065038     -4.124188      1.219550
  H      -2.787871     -4.323119      0.894686
  H      -1.009742     -5.951724      2.786829
  H      -1.824564     -6.555492      1.316563
  C       0.508817     -2.478822      2.420520
  N      -0.581737     -1.802328      3.115084
  C      -1.961301     -2.130222      2.745985
  C      -2.338847     -1.505869      1.387154
  C      -3.807052     -1.671469      1.077211
  C      -4.785271     -1.238685      1.986218
  C      -6.141903     -1.409657      1.714056
  C      -6.550990     -2.023548      0.526668
  C      -5.590156     -2.454518     -0.389510
  C      -4.231563     -2.276710     -0.113015
  C      -6.687672     -5.990530      6.179705
  N      -6.760869     -4.590108      5.775858
  C      -6.616192     -4.328272      4.340657
  C      -7.919637     -4.676671      3.585428
  C      -9.085145     -3.819643      4.003173
  C      -9.840537     -4.122666      5.145331
  C     -10.905003     -3.309758      5.537277
  C     -11.234295     -2.172987      4.793587
  C     -10.494676     -1.862440      3.650799
  C      -9.432729     -2.682289      3.261381
  C      -3.397275     -6.765212      8.161332
  N      -3.197433     -5.328729      8.015511
  C      -2.302647     -4.870586      6.952056
  C      -0.821198     -5.109202      7.325487
  C      -0.396182     -4.293794      8.516123
  C      -0.267304     -4.871399      9.785648
  C       0.099144     -4.101525     10.891474
  C       0.340510     -2.733660     10.744075
  C       0.214686     -2.144401      9.483083
  C      -0.149321     -2.919682      8.381220
  H       0.555988     -3.573938      2.584689
  H       1.463871     -2.051079      2.758455
  H       0.436050     -2.298246      1.338100
  H      -0.486509     -1.959681      4.120041
  H      -2.564271     -1.621608      3.508830
  H      -1.740161     -1.936794      0.570494
  H      -2.075058     -0.438181      1.443969
  H      -4.484169     -0.769988      2.925933
  H      -6.883497     -1.066632      2.438029
  H      -7.613048     -2.158972      0.312815
  H      -5.897366     -2.928326     -1.323996
  H      -3.483227     -2.613825     -0.835177
  H      -6.801337     -6.055892      7.271170
  H      -7.513568     -6.559737      5.727771
  H      -5.736833     -6.487879      5.904916
  H      -6.018615     -4.073350      6.252105
  H      -6.488015     -3.238019      4.262252
  H      -7.730842     -4.530809      2.511372
  H      -8.168489     -5.738946      3.732315
  H      -9.584861     -5.003315      5.736838
  H     -11.480645     -3.563902      6.429562
  H     -12.066223     -1.536645      5.100564
  H     -10.746987     -0.981999      3.056462
  H      -8.864697     -2.441453      2.360402
  H      -2.444076     -7.258335      8.403844
  H      -3.826212     -7.263009      7.268790
  H      -4.079397     -6.944963      9.004356
  H      -4.101940     -4.874118      7.882409
  H      -2.449932     -3.782830      6.918843
  H      -0.216132     -4.830590      6.448347
  H      -0.637852     -6.176571      7.518761
  H      -0.461723     -5.939702      9.907146
  H       0.194494     -4.571030     11.872538
  H       0.627039     -2.129527     11.606696
  H       0.402480     -1.076426      9.356630
  H      -0.247287     -2.450911      7.398191
  N      -3.944153     -2.842041      5.134525
  N      -4.076833     -1.764367      5.759792
  H      -5.055371     -1.602365      6.055100
92
Coordinates from ORCA-job /scratch/magstr/orcajob__5661745-Rma2/orca E -5867.363464724899
  N      -2.348682     -3.549255      2.830322
  C      -2.019985     -4.407938      1.687241
  C      -1.908347     -5.848925      2.161927
  N      -3.078641     -6.183811      3.009850
  C      -4.291776     -6.474788      2.210821
  C      -5.544950     -6.207701      3.032555
  N      -5.412690     -4.919783      3.713625
  Mo     -3.566692     -4.321143      4.196627
  N      -2.623578     -5.359557      5.595963
  C      -1.997842     -6.619268      5.176997
  C      -2.783929     -7.225388      4.022601
  H      -1.970034     -7.357183      5.994776
  H      -0.943096     -6.459247      4.875223
  H      -3.749227     -7.591795      4.400640
  H      -2.244579     -8.076750      3.568366
  H      -6.399500     -6.214991      2.335286
  H      -5.723698     -7.040865      3.741721
  H      -4.281780     -5.792884      1.348474
  H      -4.272206     -7.513060      1.831158
  H      -1.065290     -4.124419      1.218736
  H      -2.788244     -4.323216      0.894530
  H      -1.009813     -5.951788      2.786372
  H      -1.824878     -6.555556      1.316244
  C       0.509126     -2.479562      2.420029
  N      -0.581162     -1.802425      3.114404
  C      -1.960828     -2.130179      2.745452
  C      -2.338415     -1.505881      1.386633
  C      -3.806615     -1.671743      1.076715
  C      -4.784895     -1.239342      1.985860
  C      -6.141503     -1.410613      1.713776
  C      -6.550507     -2.024428      0.526330
  C      -5.589632     -2.455019     -0.389989
  C      -4.231062     -2.276911     -0.113564
  C      -6.687752     -5.990333      6.179942
  N      -6.760627     -4.589886      5.776100
  C      -6.616087     -4.327993      4.340908
  C      -7.919610     -4.676323      3.585680
  C      -9.085095     -3.819342      4.003686
  C      -9.840308     -4.122441      5.145936
  C     -10.904742     -3.309572      5.538058
  C     -11.234195     -2.172779      4.794457
  C     -10.494769     -1.862187      3.651569
  C      -9.432844     -2.681995      3.261960
  C      -3.396999     -6.765502      8.160763
  N      -3.197460     -5.328946      8.015225
  C      -2.302812     -4.870370      6.951827
  C      -0.821290     -5.108562      7.325347
  C      -0.396806     -4.293463      8.516416
  C      -0.266069     -4.871920      9.785351
  C       0.100027     -4.102375     10.891525
  C       0.339127     -2.734026     10.745059
  C       0.211408     -2.143904      9.484658
  C      -0.152205     -2.918842      8.382428
  H       0.555674     -3.574677      2.584366
  H       1.464336     -2.052287      2.758102
  H       0.436585     -2.299110      1.337580
  H      -0.485931     -1.959656      4.119386
  H      -2.563659     -1.621470      3.508348
  H      -1.739701     -1.936871      0.570018
  H      -2.074708     -0.438180      1.443348
  H      -4.483859     -0.770704      2.925619
  H      -6.883127     -1.067881      2.437865
  H      -7.612555     -2.160079      0.312550
  H      -5.896795     -2.928773     -1.324529
  H      -3.482666     -2.613702     -0.835816
  H      -6.800995     -6.055607      7.271460
  H      -7.514012     -6.559303      5.728392
  H      -5.737181     -6.488005      5.904835
  H      -6.018267     -4.073256      6.252314
  H      -6.487940     -3.237724      4.262587
  H      -7.730856     -4.530255      2.511647
  H      -8.168480     -5.738612      3.732370
  H      -9.584482     -5.003091      5.737363
  H     -11.480253     -3.563769      6.430409
  H     -12.066064     -1.536448      5.101597
  H     -10.747188     -0.981758      3.057262
  H      -8.865040     -2.441151      2.360836
  H      -2.443625     -7.258503      8.402835
  H      -3.826143     -7.263136      7.268228
  H      -4.078825     -6.945582      9.003973
  H      -4.102111     -4.874602      7.882110
  H      -2.450444     -3.782663      6.918827
  H      -0.216119     -4.829411      6.448462
  H      -0.637551     -6.175923      7.518278
  H      -0.458732     -5.940630      9.906091
  H       0.196886     -4.572536     11.872131
  H       0.625339     -2.130146     11.607966
  H       0.397419     -1.075527      9.358980
  H      -0.251718     -2.449476      7.399839
  N      -3.943732     -2.841623      5.134196
  N      -4.076302     -1.763835      5.759290
  H      -5.054737     -1.601895      6.054968
