77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.823642564168
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  N      -0.757229     -2.830000      4.764967
  H       0.027623     -3.457442      4.972330
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.857563031672
  N      -2.950628     -3.463530      2.509387
  C      -2.341187     -4.224357      1.411767
  C      -1.861965     -5.570808      1.940594
  N      -2.907684     -6.169593      2.817307
  C      -4.024896     -6.706790      1.977053
  C      -5.361756     -6.282336      2.593144
  N      -5.221963     -4.932489      3.130851
  Mo     -3.561084     -4.522599      4.112216
  N      -2.263591     -5.598918      5.273890
  C      -1.473543     -6.696441      4.727289
  C      -2.322002     -7.282082      3.613605
  H      -1.290359     -7.458450      5.496666
  H      -0.492646     -6.358400      4.354033
  H      -3.151180     -7.838280      4.070913
  H      -1.742624     -7.957536      2.967074
  H      -6.161513     -6.348228      1.846026
  H      -5.628855     -6.946031      3.435265
  H      -3.960263     -6.287284      0.970892
  H      -3.957625     -7.799514      1.900922
  H      -1.479477     -3.681912      0.997170
  H      -3.078872     -4.362188      0.608065
  H      -0.951796     -5.419612      2.530730
  H      -1.628483     -6.246779      1.104748
  C      -3.268548     -2.172407      2.241474
  C      -3.141607     -1.620151      0.942637
  C      -3.377849     -0.291200      0.643631
  C      -3.265801      0.095503     -0.784994
  O      -2.805708     -0.645066     -1.641115
  C      -3.753341      0.619173      1.687405
  C      -3.943874      2.067174      1.523898
  O      -3.697385      2.738609      0.535629
  C      -3.931897      0.099615      2.956193
  C      -3.735911     -1.262916      3.277001
  C      -4.029428     -1.666277      4.598334
  O      -4.030282     -2.886571      4.977864
  C      -6.256694     -4.024222      2.979876
  C      -6.759958     -3.395217      4.137950
  C      -7.817849     -2.493539      4.126701
  C      -8.181026     -1.908658      5.436229
  O      -8.848204     -0.909781      5.629093
  C      -8.464670     -2.192527      2.895086
  C      -9.646926     -1.313445      2.763580
  O     -10.119104     -0.982732      1.685895
  C      -7.976417     -2.801832      1.742717
  C      -6.888026     -3.679164      1.732505
  C      -6.381121     -4.033646      0.404210
  O      -5.317486     -4.582539      0.154502
  C      -2.043714     -5.280765      6.580497
  C      -0.771617     -5.387012      7.171751
  C      -0.530436     -5.020693      8.492028
  C       0.869463     -5.150957      8.966585
  O       1.820050     -5.260640      8.206011
  C      -1.613340     -4.585248      9.322104
  C      -1.467048     -4.131011     10.711443
  O      -0.423820     -3.870205     11.289538
  C      -2.893980     -4.578961      8.782216
  C      -3.139400     -4.902546      7.439027
  C      -4.461076     -5.049378      6.942468
  O      -4.728269     -5.207145      5.718315
  H      -2.869769     -2.242982      0.095302
  H      -3.646320      1.100655     -1.040648
  H      -4.343267      2.554197      2.445872
  H      -4.244738      0.765725      3.760469
  H      -4.316799     -0.909820      5.337886
  H      -6.324996     -3.668854      5.095521
  H      -7.740529     -2.468393      6.296298
  H     -10.102541     -0.974529      3.712538
  H      -8.468555     -2.552784      0.802225
  H      -7.045115     -3.693318     -0.421116
  H       0.083173     -5.726250      6.589960
  H       1.005605     -5.163788     10.063215
  H      -2.445741     -4.015863     11.235614
  H      -3.737213     -4.302714      9.415471
  H      -5.288854     -5.091796      7.667337
  N      -1.763278     -3.429783      4.488251
  N      -0.742287     -2.804276      4.709884
  H       0.069928     -3.428918      4.924361
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.877309100406
  N      -2.949890     -3.423905      2.490676
  C      -2.352906     -4.201456      1.394958
  C      -1.852893     -5.538015      1.933204
  N      -2.883289     -6.146806      2.828380
  C      -4.018305     -6.681866      1.995436
  C      -5.352611     -6.266091      2.618244
  N      -5.230431     -4.908720      3.157731
  Mo     -3.539382     -4.482419      4.139554
  N      -2.240131     -5.617528      5.328562
  C      -1.458421     -6.710778      4.748553
  C      -2.298793     -7.267394      3.623039
  H      -1.281978     -7.490966      5.502645
  H      -0.471683     -6.371797      4.382822
  H      -3.134760     -7.823112      4.070317
  H      -1.726256     -7.940026      2.963974
  H      -6.152944     -6.337219      1.869228
  H      -5.614897     -6.936024      3.458285
  H      -3.958964     -6.255210      0.989713
  H      -3.943284     -7.775938      1.916764
  H      -1.499159     -3.657002      0.960920
  H      -3.099938     -4.357160      0.599196
  H      -0.936092     -5.383455      2.514781
  H      -1.627893     -6.220048      1.096730
  C      -3.283467     -2.134981      2.232765
  C      -3.181020     -1.595245      0.924292
  C      -3.434621     -0.270294      0.616204
  C      -3.356197      0.104337     -0.821838
  O      -2.907968     -0.649631     -1.682597
  C      -3.799752      0.645643      1.662213
  C      -4.008197      2.091164      1.501080
  O      -3.788800      2.765141      0.499386
  C      -3.952880      0.136201      2.942352
  C      -3.743103     -1.221844      3.276819
  C      -4.028080     -1.600671      4.613481
  O      -4.028536     -2.815121      5.029053
  C      -6.273405     -4.011683      2.992188
  C      -6.801366     -3.350557      4.124958
  C      -7.863926     -2.453103      4.064447
  C      -8.238205     -1.839450      5.358461
  O      -8.917069     -0.835007      5.523141
  C      -8.493716     -2.185541      2.811189
  C      -9.677141     -1.312570      2.634626
  O     -10.133235     -1.014621      1.532227
  C      -7.978002     -2.828202      1.686529
  C      -6.883709     -3.703878      1.723283
  C      -6.353509     -4.088960      0.411597
  O      -5.280060     -4.648291      0.182342
  C      -2.016486     -5.326642      6.633244
  C      -0.742383     -5.486106      7.224683
  C      -0.484963     -5.131453      8.543857
  C       0.913384     -5.314578      9.017946
  O       1.861925     -5.460345      8.249671
  C      -1.553766     -4.654645      9.384159
  C      -1.392677     -4.208096     10.772113
  O      -0.332865     -3.992805     11.355373
  C      -2.834891     -4.595897      8.849686
  C      -3.098984     -4.904033      7.502802
  C      -4.423282     -5.006012      7.020516
  O      -4.715784     -5.164676      5.795528
  H      -2.918878     -2.230786      0.078743
  H      -3.748717      1.107525     -1.082909
  H      -4.395894      2.577677      2.433722
  H      -4.260783      0.812904      3.746151
  H      -4.314510     -0.828758      5.339256
  H      -6.381469     -3.591719      5.099571
  H      -7.798517     -2.378536      6.237916
  H     -10.151525     -0.943487      3.567122
  H      -8.450556     -2.608854      0.724020
  H      -7.007922     -3.764158     -0.433989
  H       0.100214     -5.854531      6.636418
  H       1.053126     -5.331896     10.117477
  H      -2.370590     -4.052621     11.296771
  H      -3.666922     -4.288471      9.491597
  H      -5.247446     -5.029906      7.754488
  N      -1.728476     -3.413378      4.480317
  N      -0.732059     -2.799503      4.680548
  H       0.114976     -3.400140      4.897625
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.890112493506
  N      -2.929419     -3.396938      2.449695
  C      -2.323712     -4.185703      1.369217
  C      -1.808337     -5.507692      1.926111
  N      -2.833853     -6.125572      2.821795
  C      -3.972207     -6.664056      1.985455
  C      -5.312587     -6.261485      2.599685
  N      -5.222482     -4.898811      3.139636
  Mo     -3.515777     -4.448805      4.135499
  N      -2.229646     -5.630934      5.368911
  C      -1.439780     -6.709022      4.767270
  C      -2.256824     -7.247428      3.620634
  H      -1.270919     -7.504193      5.507968
  H      -0.448025     -6.359824      4.421701
  H      -3.101648     -7.807951      4.045389
  H      -1.677602     -7.913253      2.959488
  H      -6.106407     -6.345966      1.844623
  H      -5.571531     -6.935967      3.437224
  H      -3.908341     -6.234768      0.982461
  H      -3.883682     -7.757961      1.908709
  H      -1.473727     -3.637388      0.929931
  H      -3.063662     -4.362409      0.571415
  H      -0.895774     -5.345319      2.513912
  H      -1.574923     -6.195419      1.095439
  C      -3.276866     -2.114523      2.195259
  C      -3.179476     -1.585689      0.880174
  C      -3.448644     -0.267421      0.559640
  C      -3.381548      0.096153     -0.882634
  O      -2.929623     -0.664761     -1.737723
  C      -3.823188      0.652560      1.598931
  C      -4.048905      2.092893      1.431600
  O      -3.839982      2.763313      0.422335
  C      -3.969715      0.152646      2.885106
  C      -3.746979     -1.199592      3.236520
  C      -4.042922     -1.552372      4.580341
  O      -4.046257     -2.752261      5.039771
  C      -6.272928     -4.014575      2.979347
  C      -6.774472     -3.346174      4.121084
  C      -7.841108     -2.452639      4.081964
  C      -8.171267     -1.835486      5.385747
  O      -8.851604     -0.832797      5.568919
  C      -8.508450     -2.191699      2.846077
  C      -9.697469     -1.322866      2.702395
  O     -10.189323     -1.033925      1.610443
  C      -8.019030     -2.839077      1.712599
  C      -6.918927     -3.711688      1.721097
  C      -6.444695     -4.082005      0.385764
  O      -5.383237     -4.638817      0.090286
  C      -2.023064     -5.359848      6.671012
  C      -0.759603     -5.565528      7.285415
  C      -0.507717     -5.213454      8.602785
  C       0.877455     -5.442815      9.101218
  O       1.830702     -5.628743      8.345965
  C      -1.570368     -4.693599      9.430524
  C      -1.412290     -4.244756     10.815316
  O      -0.350222     -4.069187     11.412888
  C      -2.840876     -4.590368      8.879104
  C      -3.101450     -4.891742      7.528599
  C      -4.424292     -4.957680      7.041835
  O      -4.726108     -5.124485      5.820446
  H      -2.912088     -2.231184      0.042954
  H      -3.783916      1.093514     -1.153254
  H      -4.438704      2.581601      2.363191
  H      -4.286600      0.836727      3.680711
  H      -4.341569     -0.762575      5.282259
  H      -6.324415     -3.577254      5.086666
  H      -7.695152     -2.365834      6.252313
  H     -10.144605     -0.947744      3.646604
  H      -8.515946     -2.625872      0.759798
  H      -7.136661     -3.743544     -0.424995
  H       0.077840     -5.963947      6.708449
  H       1.001392     -5.460478     10.203009
  H      -2.390415     -4.044301     11.325606
  H      -3.669339     -4.251016      9.511485
  H      -5.252383     -4.959121      7.773320
  N      -1.717628     -3.407025      4.469982
  N      -0.737468     -2.777249      4.662976
  H       0.145381     -3.328854      4.892941
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.900889055142
  N      -2.929536     -3.372796      2.431046
  C      -2.334313     -4.168090      1.355081
  C      -1.798783     -5.476746      1.919621
  N      -2.809685     -6.099698      2.825859
  C      -3.958954     -6.631356      1.995266
  C      -5.294982     -6.241373      2.616374
  N      -5.224894     -4.880972      3.161188
  Mo     -3.493580     -4.416175      4.155038
  N      -2.214557     -5.650689      5.411689
  C      -1.425941     -6.710268      4.777605
  C      -2.235700     -7.226742      3.617382
  H      -1.256262     -7.523238      5.499096
  H      -0.433830     -6.350664      4.442790
  H      -3.085118     -7.791721      4.026999
  H      -1.657338     -7.885393      2.948033
  H      -6.087081     -6.330263      1.859488
  H      -5.548930     -6.923423      3.449502
  H      -3.899707     -6.193104      0.995337
  H      -3.863750     -7.724146      1.911294
  H      -1.494160     -3.617707      0.898632
  H      -3.080378     -4.360888      0.565831
  H      -0.882188     -5.309040      2.500062
  H      -1.569561     -6.168668      1.090554
  C      -3.288688     -2.095818      2.186133
  C      -3.215210     -1.572629      0.864603
  C      -3.500384     -0.260098      0.540230
  C      -3.467100      0.095643     -0.905868
  O      -3.030645     -0.669158     -1.764052
  C      -3.864798      0.662877      1.580459
  C      -4.104055      2.099536      1.412197
  O      -3.918300      2.766343      0.396040
  C      -3.986999      0.168240      2.871157
  C      -3.750747     -1.180100      3.230680
  C      -4.039282     -1.510341      4.581916
  O      -4.046534     -2.690927      5.084119
  C      -6.275744     -4.009519      2.988858
  C      -6.786758     -3.314926      4.111938
  C      -7.853913     -2.424302      4.041866
  C      -8.187933     -1.777961      5.330382
  O      -8.872151     -0.774184      5.489188
  C      -8.513000     -2.190874      2.794890
  C      -9.699672     -1.327139      2.625367
  O     -10.186706     -1.065109      1.524523
  C      -8.011899     -2.863229      1.681541
  C      -6.910542     -3.735127      1.719670
  C      -6.420231     -4.131117      0.399376
  O      -5.358609     -4.699309      0.125593
  C      -2.009085     -5.400184      6.709765
  C      -0.754104     -5.656970      7.335111
  C      -0.493026     -5.309805      8.647908
  C       0.881075     -5.593366      9.156155
  O       1.827328     -5.819849      8.406368
  C      -1.534772     -4.743471      9.472442
  C      -1.362245     -4.292904     10.853455
  O      -0.295721     -4.161141     11.453806
  C      -2.797519     -4.591441      8.914961
  C      -3.068031     -4.884617      7.564882
  C      -4.396936     -4.908180      7.087110
  O      -4.723358     -5.079774      5.876264
  H      -2.958354     -2.225375      0.029858
  H      -3.881820      1.087843     -1.175480
  H      -4.480496      2.590469      2.347936
  H      -4.298330      0.856707      3.665255
  H      -4.336603     -0.701253      5.263235
  H      -6.342228     -3.521795      5.084917
  H      -7.709537     -2.283884      6.209997
  H     -10.151864     -0.928643      3.557268
  H      -8.497708     -2.672131      0.718368
  H      -7.100543     -3.806560     -0.426936
  H       0.068863     -6.088600      6.761593
  H       0.999853     -5.612582     10.258144
  H      -2.331290     -4.044355     11.359596
  H      -3.613620     -4.217535      9.544210
  H      -5.218256     -4.880734      7.826954
  N      -1.720242     -3.419661      4.466914
  N      -0.751007     -2.758440      4.637513
  H       0.161118     -3.253406      4.864190
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.910417059628
  N      -2.920202     -3.358336      2.404457
  C      -2.326354     -4.156206      1.336293
  C      -1.774704     -5.451688      1.911412
  N      -2.777497     -6.076087      2.821365
  C      -3.931136     -6.604532      1.993214
  C      -5.266322     -6.225761      2.615353
  N      -5.218885     -4.867861      3.161504
  Mo     -3.468992     -4.389288      4.158536
  N      -2.204775     -5.667531      5.441238
  C      -1.411299     -6.705284      4.784415
  C      -2.209002     -7.205525      3.609298
  H      -1.240404     -7.533963      5.487925
  H      -0.419533     -6.332224      4.464336
  H      -3.062379     -7.776346      4.001786
  H      -1.625325     -7.857333      2.938248
  H      -6.054635     -6.324811      1.856198
  H      -5.515378     -6.912277      3.446441
  H      -3.874124     -6.162440      0.995825
  H      -3.829104     -7.696144      1.905775
  H      -1.493716     -3.603564      0.868922
  H      -3.072793     -4.363827      0.551268
  H      -0.857920     -5.276230      2.489340
  H      -1.542867     -6.148085      1.086837
  C      -3.286818     -2.086943      2.164766
  C      -3.224783     -1.566371      0.838547
  C      -3.518433     -0.258854      0.510847
  C      -3.501473      0.093102     -0.937228
  O      -3.069604     -0.669647     -1.795370
  C      -3.880281      0.667184      1.548541
  C      -4.125997      2.100978      1.374114
  O      -3.951510      2.760466      0.353329
  C      -3.990857      0.176295      2.840419
  C      -3.746634     -1.169331      3.206989
  C      -4.034780     -1.478920      4.562242
  O      -4.049085     -2.636089      5.106668
  C      -6.273234     -4.010229      2.988053
  C      -6.775214     -3.304000      4.109519
  C      -7.847977     -2.421772      4.042855
  C      -8.167068     -1.760797      5.327987
  O      -8.858607     -0.764342      5.485224
  C      -8.524861     -2.205939      2.802802
  C      -9.717155     -1.351874      2.642646
  O     -10.223845     -1.105149      1.549065
  C      -8.032372     -2.885610      1.691246
  C      -6.924448     -3.749406      1.723497
  C      -6.446197     -4.145351      0.400262
  O      -5.385313     -4.704195      0.113356
  C      -2.007260     -5.430051      6.737294
  C      -0.767012     -5.730410      7.382338
  C      -0.507028     -5.384061      8.692054
  C       0.851062     -5.716459      9.220396
  O       1.794461     -5.981290      8.485840
  C      -1.531432     -4.773926      9.503118
  C      -1.352822     -4.318253     10.881029
  O      -0.289419     -4.225747     11.489664
  C      -2.781372     -4.580228      8.929787
  C      -3.050646     -4.871012      7.580396
  C      -4.383681     -4.857137      7.103121
  O      -4.727099     -5.035531      5.903405
  H      -2.972080     -2.224240      0.007662
  H      -3.920558      1.083195     -1.205173
  H      -4.496465      2.596928      2.308345
  H      -4.300514      0.867546      3.631283
  H      -4.331726     -0.648910      5.219469
  H      -6.315707     -3.496845      5.078045
  H      -7.668757     -2.248225      6.205641
  H     -10.155354     -0.943556      3.576305
  H      -8.528302     -2.706022      0.732003
  H      -7.134594     -3.822529     -0.418900
  H       0.044864     -6.194129      6.820013
  H       0.955517     -5.732929     10.323282
  H      -2.313722     -4.024508     11.376240
  H      -3.589331     -4.173804      9.547662
  H      -5.199054     -4.797303      7.848294
  N      -1.749061     -3.442389      4.461178
  N      -0.804171     -2.730504      4.606501
  H       0.127574     -3.159558      4.829677
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.917547493110
  N      -2.916988     -3.349902      2.390708
  C      -2.324215     -4.144523      1.324519
  C      -1.755299     -5.427499      1.906494
  N      -2.751130     -6.051354      2.820044
  C      -3.908001     -6.574263      1.993642
  C      -5.241846     -6.207199      2.619828
  N      -5.212480     -4.854182      3.170590
  Mo     -3.443997     -4.367561      4.168394
  N      -2.196420     -5.684606      5.463791
  C      -1.394093     -6.696302      4.786523
  C      -2.184147     -7.184252      3.600694
  H      -1.214776     -7.540187      5.470066
  H      -0.405805     -6.305045      4.478253
  H      -3.037680     -7.763597      3.979541
  H      -1.593824     -7.827992      2.928006
  H      -6.027412     -6.314463      1.858910
  H      -5.485646     -6.900262      3.447546
  H      -3.855177     -6.125879      0.999350
  H      -3.801655     -7.664469      1.897858
  H      -1.500928     -3.587579      0.846212
  H      -3.072427     -4.364797      0.545048
  H      -0.837913     -5.241970      2.480240
  H      -1.519972     -6.127515      1.086222
  C      -3.289177     -2.083030      2.154551
  C      -3.240587     -1.564810      0.823775
  C      -3.541697     -0.262042      0.493768
  C      -3.543725      0.083403     -0.957611
  O      -3.123167     -0.680891     -1.816086
  C      -3.897827      0.668979      1.529081
  C      -4.147405      2.101114      1.346805
  O      -3.983088      2.752830      0.321467
  C      -3.995788      0.182001      2.821946
  C      -3.744723     -1.161566      3.193228
  C      -4.027320     -1.454966      4.552854
  O      -4.045619     -2.590549      5.131284
  C      -6.269680     -4.008266      2.989597
  C      -6.765617     -3.283323      4.103816
  C      -7.842252     -2.408073      4.033241
  C      -8.152261     -1.724037      5.309309
  O      -8.849313     -0.732296      5.456917
  C      -8.531392     -2.215666      2.796378
  C      -9.728361     -1.370145      2.634349
  O     -10.250194     -1.145341      1.544875
  C      -8.044808     -2.908993      1.691489
  C      -6.932672     -3.766251      1.727235
  C      -6.455734     -4.173697      0.407302
  O      -5.396387     -4.733771      0.125263
  C      -2.002528     -5.458143      6.760124
  C      -0.777478     -5.798702      7.418778
  C      -0.516021     -5.454738      8.727400
  C       0.826175     -5.835356      9.269835
  O       1.764453     -6.135760      8.547156
  C      -1.521114     -4.805576      9.527836
  C      -1.334497     -4.346315     10.903918
  O      -0.275071     -4.289220     11.519645
  C      -2.759127     -4.573462      8.942155
  C      -3.028311     -4.861595      7.593754
  C      -4.365276     -4.813360      7.118717
  O      -4.724735     -4.995474      5.928287
  H      -2.995259     -2.227326     -0.004794
  H      -3.970958      1.069928     -1.223817
  H      -4.509046      2.603236      2.280273
  H      -4.301021      0.875420      3.611311
  H      -4.319400     -0.605784      5.189204
  H      -6.295668     -3.458513      5.070292
  H      -7.636601     -2.187938      6.188834
  H     -10.156290     -0.946461      3.565436
  H      -8.547584     -2.744590      0.733892
  H      -7.146626     -3.862845     -0.413662
  H       0.021698     -6.291642      6.864535
  H       0.917995     -5.853040     10.373504
  H      -2.286212     -4.011165     11.389045
  H      -3.558043     -4.138139      9.550578
  H      -5.170939     -4.721382      7.871780
  N      -1.791913     -3.467034      4.467988
  N      -0.881935     -2.693828      4.585050
  H       0.064373     -3.060431      4.801965
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.922031069462
  N      -2.918499     -3.348214      2.380825
  C      -2.320700     -4.136222      1.313947
  C      -1.735145     -5.405720      1.903462
  N      -2.727686     -6.027562      2.818957
  C      -3.885797     -6.546833      1.993267
  C      -5.218819     -6.192120      2.625183
  N      -5.205178     -4.842808      3.181970
  Mo     -3.420456     -4.350110      4.177529
  N      -2.196884     -5.697101      5.476913
  C      -1.371102     -6.674350      4.783245
  C      -2.154726     -7.161968      3.591474
  H      -1.169405     -7.529313      5.446943
  H      -0.392927     -6.252720      4.483117
  H      -3.002916     -7.754986      3.960561
  H      -1.553742     -7.794775      2.917966
  H      -6.003840     -6.309765      1.865491
  H      -5.453627     -6.891687      3.450629
  H      -3.839095     -6.091407      1.002507
  H      -3.775309     -7.635582      1.886476
  H      -1.507213     -3.572043      0.828019
  H      -3.068813     -4.369386      0.538233
  H      -0.820390     -5.204284      2.476081
  H      -1.490195     -6.110521      1.090334
  C      -3.292175     -2.083344      2.142621
  C      -3.246946     -1.569203      0.807738
  C      -3.550062     -0.269582      0.472551
  C      -3.558693      0.068321     -0.982654
  O      -3.133835     -0.695586     -1.838002
  C      -3.906754      0.667654      1.502157
  C      -4.154735      2.099063      1.309467
  O      -3.992290      2.742435      0.279122
  C      -4.003124      0.186187      2.796369
  C      -3.749234     -1.155189      3.173709
  C      -4.028963     -1.436286      4.536890
  O      -4.044664     -2.558000      5.136600
  C      -6.267258     -4.006951      2.994360
  C      -6.750815     -3.262509      4.103164
  C      -7.834473     -2.397101      4.036465
  C      -8.127525     -1.689755      5.304434
  O      -8.837161     -0.706895      5.447980
  C      -8.545531     -2.231487      2.808191
  C      -9.751610     -1.397975      2.650656
  O     -10.296262     -1.199004      1.567534
  C      -8.069940     -2.937255      1.706640
  C      -6.950595     -3.784576      1.737973
  C      -6.481599     -4.195455      0.415836
  O      -5.417699     -4.742805      0.127688
  C      -2.005109     -5.479832      6.775141
  C      -0.796645     -5.858736      7.443556
  C      -0.534019     -5.519446      8.753492
  C       0.789690     -5.948293      9.308059
  O       1.725184     -6.277501      8.595104
  C      -1.521238     -4.835483      9.544747
  C      -1.327234     -4.374835     10.919913
  O      -0.271797     -4.353854     11.543798
  C      -2.747662     -4.567538      8.949453
  C      -3.015955     -4.851851      7.600583
  C      -4.353166     -4.776596      7.125156
  O      -4.720592     -4.959657      5.937778
  H      -3.005431     -2.236427     -0.017851
  H      -3.984843      1.054871     -1.250235
  H      -4.514478      2.608114      2.239641
  H      -4.307303      0.882652      3.582975
  H      -4.317175     -0.573839      5.158311
  H      -6.264844     -3.418852      5.064808
  H      -7.585661     -2.127898      6.181347
  H     -10.162402     -0.955211      3.580538
  H      -8.586373     -2.788186      0.754039
  H      -7.178642     -3.887668     -0.400939
  H      -0.010276     -6.378640      6.896434
  H       0.868693     -5.968975     10.412757
  H      -2.269633     -4.001863     11.395208
  H      -3.537908     -4.107535      9.550448
  H      -5.151296     -4.654637      7.882264
  N      -1.816773     -3.463435      4.487475
  N      -0.943883     -2.637037      4.587611
  H       0.013594     -2.961063      4.804110
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.925931365489
  N      -2.921100     -3.346219      2.379057
  C      -2.316223     -4.124930      1.308278
  C      -1.717836     -5.383928      1.902070
  N      -2.709729     -6.003511      2.818779
  C      -3.869311     -6.518977      1.994701
  C      -5.199867     -6.175753      2.635564
  N      -5.196968     -4.829578      3.198692
  Mo     -3.396974     -4.334120      4.189208
  N      -2.203894     -5.706266      5.483327
  C      -1.351263     -6.648299      4.776354
  C      -2.128876     -7.140157      3.581276
  H      -1.122256     -7.511288      5.420733
  H      -0.386621     -6.192959      4.482714
  H      -2.969749     -7.747790      3.942692
  H      -1.516754     -7.761034      2.906726
  H      -5.987387     -6.303054      1.880321
  H      -5.423166     -6.881020      3.459885
  H      -3.831003     -6.056230      1.007535
  H      -3.756053     -7.606253      1.875523
  H      -1.511958     -3.551863      0.818424
  H      -3.063606     -4.367093      0.534970
  H      -0.807117     -5.166572      2.475296
  H      -1.462059     -6.093129      1.096328
  C      -3.293405     -2.081565      2.134457
  C      -3.248462     -1.573711      0.795550
  C      -3.551529     -0.276505      0.452966
  C      -3.562140      0.051563     -1.006113
  O      -3.143672     -0.720352     -1.857415
  C      -3.910960      0.667977      1.475014
  C      -4.155733      2.098731      1.270981
  O      -3.989271      2.734347      0.236243
  C      -4.009989      0.193556      2.771262
  C      -3.754487     -1.145272      3.155324
  C      -4.032306     -1.418605      4.520562
  O      -4.041176     -2.534215      5.129360
  C      -6.264088     -4.003010      3.003671
  C      -6.737352     -3.238460      4.104813
  C      -7.830081     -2.385280      4.040343
  C      -8.108707     -1.654544      5.298460
  O      -8.832433     -0.680916      5.437068
  C      -8.562460     -2.250183      2.820608
  C      -9.779635     -1.431977      2.664542
  O     -10.348260     -1.267267      1.587480
  C      -8.095318     -2.969429      1.724137
  C      -6.966825     -3.804171      1.752969
  C      -6.503324     -4.218610      0.429490
  O      -5.437887     -4.762116      0.138029
  C      -2.011451     -5.497996      6.784556
  C      -0.818800     -5.912191      7.458589
  C      -0.553971     -5.580216      8.771009
  C       0.750557     -6.054477      9.333799
  O       1.681028     -6.412775      8.627239
  C      -1.523894     -4.866926      9.556481
  C      -1.321159     -4.408253     10.931500
  O      -0.268464     -4.420679     11.560761
  C      -2.739627     -4.565225      8.955504
  C      -3.008236     -4.843404      7.605225
  C      -4.342705     -4.742050      7.128176
  O      -4.712139     -4.923038      5.939881
  H      -3.010055     -2.245666     -0.026935
  H      -3.999159      1.031860     -1.279096
  H      -4.513677      2.615324      2.197631
  H      -4.314991      0.893424      3.554446
  H      -4.320238     -0.549621      5.133508
  H      -6.237023     -3.373741      5.062057
  H      -7.536116     -2.061479      6.171045
  H     -10.176987     -0.970241      3.591007
  H      -8.625395     -2.838443      0.776379
  H      -7.212980     -3.929249     -0.383122
  H      -0.044834     -6.455248      6.917015
  H       0.816536     -6.086584     10.439210
  H      -2.252674     -4.000045     11.399128
  H      -3.520411     -4.083703      9.551814
  H      -5.135541     -4.593175      7.885807
  N      -1.813763     -3.437774      4.514858
  N      -0.973272     -2.570789      4.604654
  H      -0.008874     -2.871610      4.825953
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.929548265091
  N      -2.923052     -3.341256      2.381415
  C      -2.312262     -4.111553      1.304679
  C      -1.704794     -5.364277      1.899328
  N      -2.696321     -5.981116      2.819389
  C      -3.859656     -6.493993      2.001281
  C      -5.185143     -6.159789      2.654819
  N      -5.189715     -4.813975      3.218851
  Mo     -3.370937     -4.317552      4.202448
  N      -2.216466     -5.714496      5.485980
  C      -1.342193     -6.628907      4.770022
  C      -2.111089     -7.122181      3.571769
  H      -1.090707     -7.498855      5.396442
  H      -0.389659     -6.144772      4.484339
  H      -2.946730     -7.741093      3.925474
  H      -1.489684     -7.733143      2.896591
  H      -5.978412     -6.299225      1.908348
  H      -5.393575     -6.867075      3.481876
  H      -3.833351     -6.027274      1.016131
  H      -3.744587     -7.580243      1.872823
  H      -1.516614     -3.529543      0.812659
  H      -3.059786     -4.358795      0.533338
  H      -0.797345     -5.133619      2.472549
  H      -1.441248     -6.078245      1.100498
  C      -3.290085     -2.075291      2.125864
  C      -3.241986     -1.575547      0.782644
  C      -3.540056     -0.279563      0.430891
  C      -3.547944      0.037880     -1.031847
  O      -3.110325     -0.732117     -1.875797
  C      -3.901362      0.673934      1.443753
  C      -4.137917      2.104367      1.227518
  O      -3.965841      2.730581      0.187360
  C      -4.007647      0.208079      2.742446
  C      -3.754000     -1.128352      3.133834
  C      -4.030466     -1.396168      4.499737
  O      -4.031392     -2.510601      5.109871
  C      -6.263534     -3.999443      3.016529
  C      -6.733915     -3.220404      4.110451
  C      -7.841189     -2.386727      4.048908
  C      -8.112108     -1.639219      5.298634
  O      -8.861474     -0.684373      5.437121
  C      -8.594093     -2.284520      2.837954
  C      -9.827653     -1.490354      2.683662
  O     -10.415697     -1.358049      1.611680
  C      -8.128107     -3.011395      1.746005
  C      -6.984955     -3.826241      1.771246
  C      -6.524691     -4.236314      0.445026
  O      -5.445121     -4.747824      0.144561
  C      -2.020605     -5.513721      6.790306
  C      -0.842920     -5.961507      7.467532
  C      -0.574056     -5.638149      8.782341
  C       0.710187     -6.157359      9.350623
  O       1.637156     -6.535380      8.648229
  C      -1.524594     -4.896695      9.564653
  C      -1.309787     -4.441996     10.939432
  O      -0.259086     -4.490665     11.571321
  C      -2.729509     -4.560361      8.961166
  C      -3.000996     -4.831647      7.609405
  C      -4.329805     -4.696658      7.130561
  O      -4.698215     -4.874478      5.940044
  H      -3.006941     -2.252438     -0.036641
  H      -3.971778      1.022540     -1.310183
  H      -4.499428      2.629121      2.148347
  H      -4.313391      0.912421      3.521634
  H      -4.320971     -0.525141      5.108596
  H      -6.221618     -3.333986      5.063723
  H      -7.512810     -2.017916      6.166396
  H     -10.214065     -1.009558      3.605106
  H      -8.671351     -2.900073      0.802998
  H      -7.241812     -3.951660     -0.362704
  H      -0.081791     -6.526892      6.931364
  H       0.767876     -6.194214     10.456499
  H      -2.228807     -4.003219     11.404194
  H      -3.498329     -4.056112      9.554432
  H      -5.118347     -4.518813      7.885969
  N      -1.793466     -3.402126      4.541347
  N      -0.987146     -2.498203      4.615486
  H      -0.016292     -2.780497      4.845054
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.932519297755
  N      -2.920789     -3.327049      2.389783
  C      -2.303622     -4.090907      1.307902
  C      -1.691087     -5.342000      1.899298
  N      -2.682587     -5.958810      2.820858
  C      -3.851097     -6.467794      2.009076
  C      -5.170640     -6.141799      2.677588
  N      -5.180623     -4.795047      3.239822
  Mo     -3.340837     -4.300044      4.218742
  N      -2.228451     -5.722836      5.488526
  C      -1.338384     -6.617307      4.766269
  C      -2.096346     -7.106546      3.563056
  H      -1.070685     -7.493197      5.377348
  H      -0.395476     -6.109828      4.489826
  H      -2.929822     -7.733003      3.908170
  H      -1.468422     -7.708916      2.886243
  H      -5.971708     -6.291795      1.941564
  H      -5.363450     -6.849738      3.508325
  H      -3.837263     -5.996518      1.026028
  H      -3.734738     -7.552987      1.871694
  H      -1.514184     -3.500250      0.817551
  H      -3.050577     -4.339583      0.536803
  H      -0.786784     -5.103363      2.474433
  H      -1.422432     -6.058720      1.104931
  C      -3.283254     -2.060598      2.121511
  C      -3.234219     -1.570343      0.773950
  C      -3.529812     -0.276334      0.412380
  C      -3.535001      0.028871     -1.053309
  O      -3.118519     -0.759158     -1.891538
  C      -3.894412      0.685839      1.415863
  C      -4.126389      2.114922      1.188457
  O      -3.944000      2.733949      0.145297
  C      -4.007320      0.228727      2.717234
  C      -3.753047     -1.104757      3.115800
  C      -4.029770     -1.370884      4.480283
  O      -4.020659     -2.487342      5.085969
  C      -6.258567     -3.991991      3.029139
  C      -6.725846     -3.193056      4.111338
  C      -7.847151     -2.378919      4.047999
  C      -8.111872     -1.610800      5.285991
  O      -8.879413     -0.669306      5.419019
  C      -8.619057     -2.314926      2.845668
  C      -9.867331     -1.544960      2.689657
  O     -10.478312     -1.458447      1.625256
  C      -8.153464     -3.055336      1.762655
  C      -6.996158     -3.850425      1.788607
  C      -6.539310     -4.264710      0.462732
  O      -5.458017     -4.771830      0.158746
  C      -2.028756     -5.529934      6.795291
  C      -0.864207     -6.007908      7.474468
  C      -0.591657     -5.696872      8.791839
  C       0.673497     -6.257029      9.362853
  O       1.590033     -6.662939      8.661973
  C      -1.523777     -4.933412      9.574507
  C      -1.297623     -4.487487     10.950457
  O      -0.247921     -4.566122     11.581329
  C      -2.717796     -4.563788      8.970106
  C      -2.992714     -4.824838      7.616353
  C      -4.313786     -4.650452      7.134908
  O      -4.678699     -4.820553      5.941764
  H      -3.001697     -2.251410     -0.042407
  H      -3.986154      0.998298     -1.342261
  H      -4.487274      2.647704      2.105030
  H      -4.316331      0.936732      3.492103
  H      -4.329647     -0.503248      5.089128
  H      -6.201815     -3.279789      5.060918
  H      -7.480591     -1.951352      6.147167
  H     -10.248503     -1.047412      3.604388
  H      -8.708992     -2.969054      0.823989
  H      -7.276057     -4.017430     -0.339681
  H      -0.114236     -6.591638      6.942849
  H       0.718849     -6.315626     10.468373
  H      -2.202906     -4.020065     11.414169
  H      -3.474334     -4.039521      9.562000
  H      -5.099936     -4.445234      7.885398
  N      -1.768657     -3.366594      4.566969
  N      -1.001352     -2.426418      4.618935
  H      -0.023642     -2.680784      4.860878
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.935054803477
  N      -2.919740     -3.311472      2.395773
  C      -2.297269     -4.075160      1.312944
  C      -1.682600     -5.325738      1.901098
  N      -2.673333     -5.942696      2.823306
  C      -3.848083     -6.446250      2.017968
  C      -5.160285     -6.126840      2.702746
  N      -5.174212     -4.777707      3.259651
  Mo     -3.311991     -4.284748      4.234565
  N      -2.239345     -5.732239      5.492623
  C      -1.336295     -6.610834      4.765695
  C      -2.085667     -7.095996      3.557418
  H      -1.054437     -7.489345      5.366192
  H      -0.402305     -6.083018      4.496080
  H      -2.918222     -7.727500      3.895735
  H      -1.454006     -7.691086      2.877856
  H      -5.970918     -6.286806      1.979140
  H      -5.336193     -6.833303      3.538712
  H      -3.845584     -5.969233      1.037404
  H      -3.731452     -7.530365      1.872116
  H      -1.510918     -3.479216      0.824884
  H      -3.043448     -4.325274      0.541559
  H      -0.780801     -5.083069      2.478844
  H      -1.411541     -6.044516      1.109683
  C      -3.277923     -2.046161      2.113873
  C      -3.225055     -1.566320      0.762358
  C      -3.518982     -0.274983      0.390057
  C      -3.520539      0.017056     -1.078153
  O      -3.072561     -0.764886     -1.905611
  C      -3.889885      0.695366      1.383326
  C      -4.118278      2.122577      1.144065
  O      -3.928598      2.732927      0.096926
  C      -4.012930      0.247159      2.687133
  C      -3.757121     -1.082920      3.094170
  C      -4.038035     -1.348320      4.455814
  O      -4.018032     -2.466786      5.056827
  C      -6.253875     -3.982988      3.042435
  C      -6.719641     -3.167576      4.114188
  C      -7.855452     -2.374138      4.050134
  C      -8.116838     -1.589715      5.278249
  O      -8.910542     -0.670138      5.411100
  C      -8.644720     -2.346091      2.857040
  C      -9.907703     -1.601392      2.702488
  O     -10.535238     -1.549354      1.645225
  C      -8.176628     -3.095426      1.781304
  C      -7.004796     -3.869773      1.806256
  C      -6.549136     -4.281517      0.479670
  O      -5.455153     -4.755537      0.166950
  C      -2.035273     -5.545674      6.800557
  C      -0.881064     -6.048820      7.480303
  C      -0.604505     -5.750954      8.799643
  C       0.643747     -6.347496      9.371712
  O       1.557651     -6.759470      8.671544
  C      -1.519762     -4.970570      9.584945
  C      -1.282743     -4.533988     10.962240
  O      -0.234909     -4.641643     11.591566
  C      -2.704105     -4.572071      8.980849
  C      -2.983147     -4.822132      7.625501
  C      -4.296454     -4.608052      7.141850
  O      -4.658499     -4.767071      5.946534
  H      -2.992190     -2.251473     -0.050394
  H      -3.956147      0.991005     -1.376139
  H      -4.488699      2.662272      2.052907
  H      -4.328811      0.958734      3.456166
  H      -4.353665     -0.486910      5.065339
  H      -6.185390     -3.230036      5.059902
  H      -7.462153     -1.899060      6.134034
  H     -10.279253     -1.081270      3.608711
  H      -8.742370     -3.031854      0.846742
  H      -7.294618     -4.047584     -0.318860
  H      -0.140872     -6.647493      6.951648
  H       0.684366     -6.414767     10.476941
  H      -2.176404     -4.047650     11.429159
  H      -3.448980     -4.030941      9.572598
  H      -5.080821     -4.377701      7.886740
  N      -1.750963     -3.339353      4.585968
  N      -1.024634     -2.364534      4.610515
  H      -0.040614     -2.576122      4.869298
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.937089694675
  N      -2.917881     -3.293099      2.398732
  C      -2.288389     -4.061975      1.320808
  C      -1.677708     -5.313809      1.907123
  N      -2.669893     -5.930907      2.826630
  C      -3.849899     -6.426037      2.025768
  C      -5.153661     -6.112348      2.727001
  N      -5.170009     -4.760378      3.276805
  Mo     -3.286287     -4.270042      4.248645
  N      -2.249023     -5.739395      5.496074
  C      -1.335800     -6.606470      4.765868
  C      -2.081042     -7.088731      3.554056
  H      -1.041705     -7.484201      5.360653
  H      -0.410172     -6.062302      4.499016
  H      -2.913679     -7.722793      3.887689
  H      -1.448207     -7.677877      2.870853
  H      -5.975187     -6.281275      2.017653
  H      -5.311280     -6.815757      3.569031
  H      -3.855865     -5.940314      1.049576
  H      -3.734258     -7.508885      1.870175
  H      -1.499335     -3.465466      0.838151
  H      -3.031500     -4.311509      0.546277
  H      -0.778630     -5.072310      2.489827
  H      -1.405302     -6.032746      1.116489
  C      -3.270290     -2.029919      2.102225
  C      -3.204773     -1.558041      0.748315
  C      -3.493364     -0.267822      0.366811
  C      -3.478850      0.017850     -1.102202
  O      -3.026576     -0.769439     -1.921987
  C      -3.876973      0.707639      1.350041
  C      -4.099747      2.133428      1.100162
  O      -3.893403      2.737126      0.052321
  C      -4.017831      0.265867      2.654417
  C      -3.762653     -1.061411      3.069221
  C      -4.053848     -1.329074      4.425884
  O      -4.023083     -2.450824      5.020120
  C      -6.250727     -3.971053      3.055153
  C      -6.717256     -3.143522      4.118057
  C      -7.868133     -2.372170      4.054336
  C      -8.130134     -1.576395      5.274996
  O      -8.949421     -0.680107      5.410245
  C      -8.672340     -2.377206      2.870433
  C      -9.949673     -1.658029      2.719436
  O     -10.597274     -1.645380      1.673049
  C      -8.200296     -3.132262      1.800618
  C      -7.014013     -3.884808      1.823484
  C      -6.560025     -4.293802      0.496144
  O      -5.455762     -4.736612      0.174366
  C      -2.039751     -5.557841      6.805163
  C      -0.892179     -6.079126      7.483555
  C      -0.612000     -5.795024      8.804857
  C       0.624236     -6.418954      9.375409
  O       1.533214     -6.838183      8.673991
  C      -1.514628     -5.005913      9.595172
  C      -1.268548     -4.579898     10.974371
  O      -0.221390     -4.708850     11.600135
  C      -2.691647     -4.585164      8.992472
  C      -2.974181     -4.823249      7.635703
  C      -4.280192     -4.572891      7.149987
  O      -4.638786     -4.715100      5.951799
  H      -2.965459     -2.245337     -0.060609
  H      -3.929980      0.981318     -1.411460
  H      -4.483371      2.679161      1.999820
  H      -4.344623      0.979788      3.416602
  H      -4.391603     -0.477680      5.037400
  H      -6.174593     -3.183947      5.059696
  H      -7.450883     -1.852747      6.123015
  H     -10.315314     -1.121962      3.618754
  H      -8.775287     -3.090807      0.870439
  H      -7.314593     -4.074506     -0.298059
  H      -0.158785     -6.686507      6.955435
  H       0.656867     -6.506457     10.479518
  H      -2.152712     -4.081412     11.446474
  H      -3.427376     -4.033042      9.585487
  H      -5.063939     -4.323006      7.889041
  N      -1.735885     -3.314986      4.600432
  N      -1.044477     -2.312323      4.600226
  H      -0.058563     -2.474787      4.882960
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.938520565684
  N      -2.914402     -3.273353      2.400071
  C      -2.276804     -4.050813      1.331909
  C      -1.676678     -5.305859      1.918655
  N      -2.673871     -5.921995      2.832426
  C      -3.858191     -6.403381      2.032646
  C      -5.153109     -6.093808      2.749395
  N      -5.168684     -4.740101      3.294234
  Mo     -3.265132     -4.254617      4.263070
  N      -2.257299     -5.744616      5.500306
  C      -1.339902     -6.606409      4.766278
  C      -2.086915     -7.084935      3.553915
  H      -1.037509     -7.482257      5.358475
  H      -0.420487     -6.052873      4.497349
  H      -2.921394     -7.717767      3.885381
  H      -1.456320     -7.670892      2.866266
  H      -5.986197     -6.268227      2.054400
  H      -5.293337     -6.794541      3.596502
  H      -3.868328     -5.904645      1.063265
  H      -3.746368     -7.484768      1.864205
  H      -1.479179     -3.458971      0.857390
  H      -3.014505     -4.296340      0.551257
  H      -0.780080     -5.070944      2.507844
  H      -1.404034     -6.023162      1.126499
  C      -3.261390     -2.014068      2.088419
  C      -3.183812     -1.551432      0.732245
  C      -3.471543     -0.263647      0.341052
  C      -3.448805      0.012451     -1.129060
  O      -2.966218     -0.767172     -1.938712
  C      -3.867901      0.716716      1.314422
  C      -4.088746      2.140485      1.052920
  O      -3.863222      2.738420      0.005758
  C      -4.024505      0.282284      2.619613
  C      -3.768128     -1.041525      3.043170
  C      -4.070129     -1.312361      4.394660
  O      -4.029505     -2.437852      4.981918
  C      -6.249165     -3.952933      3.069416
  C      -6.723226     -3.121672      4.126056
  C      -7.888566     -2.372253      4.060239
  C      -8.161425     -1.575764      5.278369
  O      -9.003952     -0.702057      5.417045
  C      -8.698366     -2.401702      2.880060
  C      -9.988514     -1.706887      2.729041
  O     -10.646316     -1.723724      1.689040
  C      -8.215368     -3.154794      1.813851
  C      -7.015333     -3.884937      1.837948
  C      -6.551291     -4.283001      0.511073
  O      -5.444912     -4.722071      0.192013
  C      -2.040401     -5.567815      6.810362
  C      -0.894979     -6.100709      7.483904
  C      -0.610989     -5.831511      8.807324
  C       0.618699     -6.474468      9.372458
  O       1.528356     -6.885633      8.667829
  C      -1.505387     -5.042293      9.605905
  C      -1.251350     -4.629023     10.987598
  O      -0.201885     -4.769576     11.606420
  C      -2.678400     -4.605533      9.007019
  C      -2.964206     -4.829707      7.648866
  C      -4.263979     -4.547203      7.162959
  O      -4.619856     -4.666198      5.961638
  H      -2.937243     -2.241752     -0.071828
  H      -3.895020      0.975069     -1.447840
  H      -4.483168      2.692564      1.943871
  H      -4.363474      0.998692      3.373965
  H      -4.432796     -0.472856      5.008045
  H      -6.178897     -3.146809      5.066854
  H      -7.460559     -1.820732      6.118420
  H     -10.352101     -1.156310      3.620220
  H      -8.792639     -3.129497      0.884521
  H      -7.320278     -4.108618     -0.280532
  H      -0.165485     -6.709747      6.952481
  H       0.647322     -6.580161     10.475098
  H      -2.127591     -4.123276     11.466517
  H      -3.407640     -4.048923      9.603767
  H      -5.047404     -4.286058      7.898183
  N      -1.721752     -3.293992      4.613557
  N      -1.053576     -2.274208      4.596893
  H      -0.071845     -2.392970      4.909564
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.939577138049
  N      -2.912349     -3.256969      2.393698
  C      -2.264945     -4.043792      1.338819
  C      -1.679702     -5.302755      1.929786
  N      -2.684247     -5.916193      2.837237
  C      -3.871290     -6.384182      2.037151
  C      -5.158266     -6.079643      2.767870
  N      -5.173430     -4.724430      3.307578
  Mo     -3.253961     -4.239355      4.271884
  N      -2.266330     -5.746235      5.503803
  C      -1.348762     -6.606409      4.765856
  C      -2.101131     -7.082859      3.555681
  H      -1.040797     -7.480002      5.357678
  H      -0.433587     -6.049077      4.491378
  H      -2.937885     -7.712477      3.887351
  H      -1.473911     -7.668517      2.864774
  H      -6.002237     -6.260993      2.087251
  H      -5.280271     -6.776973      3.620553
  H      -3.883942     -5.871222      1.075595
  H      -3.762983     -7.463882      1.855091
  H      -1.454798     -3.460323      0.874489
  H      -2.994377     -4.283201      0.548711
  H      -0.785190     -5.076596      2.525231
  H      -1.406704     -6.018185      1.135609
  C      -3.250208     -2.000721      2.069376
  C      -3.147407     -1.541698      0.713641
  C      -3.425324     -0.253426      0.316501
  C      -3.374516      0.022569     -1.152606
  O      -2.883482     -0.760243     -1.954059
  C      -3.840276      0.728469      1.280893
  C      -4.051067      2.152351      1.011979
  O      -3.803955      2.746487     -0.032483
  C      -4.022899      0.296882      2.583586
  C      -3.771793     -1.025504      3.013470
  C      -4.090164     -1.300028      4.358805
  O      -4.044244     -2.428097      4.941724
  C      -6.255973     -3.940590      3.083135
  C      -6.735202     -3.107412      4.135493
  C      -7.914802     -2.380016      4.071203
  C      -8.196054     -1.583754      5.288107
  O      -9.070262     -0.743905      5.438340
  C      -8.732285     -2.433165      2.896900
  C     -10.035060     -1.762035      2.749168
  O     -10.707878     -1.813749      1.719901
  C      -8.241654     -3.183598      1.832258
  C      -7.029100     -3.892264      1.854907
  C      -6.561467     -4.288233      0.528802
  O      -5.437429     -4.674381      0.203864
  C      -2.040062     -5.571654      6.813889
  C      -0.891679     -6.107458      7.480025
  C      -0.604102     -5.850507      8.805108
  C       0.625885     -6.500723      9.362233
  O       1.536682     -6.900238      8.652760
  C      -1.495571     -5.068553      9.613156
  C      -1.234833     -4.666267     10.996743
  O      -0.183740     -4.817495     11.610074
  C      -2.668726     -4.624443      9.019821
  C      -2.957163     -4.836142      7.660669
  C      -4.252523     -4.529133      7.176633
  O      -4.607540     -4.622970      5.973103
  H      -2.886138     -2.232999     -0.084930
  H      -3.843411      0.969889     -1.484204
  H      -4.471809      2.706350      1.889463
  H      -4.375577      1.014751      3.330134
  H      -4.476766     -0.470657      4.971132
  H      -6.186117     -3.116869      5.073638
  H      -7.482034     -1.807740      6.122907
  H     -10.395904     -1.199131      3.633536
  H      -8.823869     -3.175159      0.905735
  H      -7.323556     -4.097233     -0.265663
  H      -0.162619     -6.711251      6.942279
  H       0.650011     -6.629420     10.462559
  H      -2.109636     -4.168978     11.486778
  H      -3.394825     -4.069201      9.621599
  H      -5.035081     -4.264874      7.911444
  N      -1.718098     -3.276058      4.621055
  N      -1.062575     -2.247471      4.597626
  H      -0.092614     -2.332056      4.951052
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.940500154999
  N      -2.906689     -3.249473      2.381074
  C      -2.247111     -4.041430      1.338561
  C      -1.677865     -5.303628      1.937945
  N      -2.693904     -5.910290      2.837672
  C      -3.879905     -6.364847      2.031366
  C      -5.163045     -6.067553      2.770009
  N      -5.179797     -4.712918      3.310346
  Mo     -3.252974     -4.225029      4.271312
  N      -2.277250     -5.743281      5.505023
  C      -1.364253     -6.606861      4.765147
  C      -2.121700     -7.080949      3.557059
  H      -1.057836     -7.480967      5.357148
  H      -0.448041     -6.053657      4.486881
  H      -2.963091     -7.704293      3.888499
  H      -1.497565     -7.671172      2.867050
  H      -6.012726     -6.255414      2.098374
  H      -5.271544     -6.764546      3.625061
  H      -3.891896     -5.836375      1.078536
  H      -3.774189     -7.442211      1.833523
  H      -1.424454     -3.465800      0.886025
  H      -2.965076     -4.274807      0.536126
  H      -0.786053     -5.084573      2.539621
  H      -1.402606     -6.019599      1.144603
  C      -3.235770     -1.994302      2.048252
  C      -3.107488     -1.536149      0.693884
  C      -3.375226     -0.247237      0.292621
  C      -3.298422      0.029624     -1.175396
  O      -2.776989     -0.743999     -1.966462
  C      -3.806320      0.735573      1.249056
  C      -4.006888      2.159688      0.973789
  O      -3.728638      2.752490     -0.063588
  C      -4.011704      0.305899      2.548750
  C      -3.768215     -1.016130      2.983549
  C      -4.101742     -1.290287      4.324674
  O      -4.058522     -2.417978      4.909096
  C      -6.267395     -3.933997      3.092125
  C      -6.751996     -3.112302      4.150814
  C      -7.944652     -2.405315      4.098007
  C      -8.235225     -1.626427      5.324220
  O      -9.128211     -0.809692      5.490446
  C      -8.768681     -2.466351      2.928769
  C     -10.083089     -1.815600      2.791505
  O     -10.767338     -1.885865      1.770783
  C      -8.271532     -3.200806      1.855866
  C      -7.046812     -3.887651      1.867588
  C      -6.575354     -4.261553      0.536004
  O      -5.447385     -4.630604      0.205111
  C      -2.042887     -5.568578      6.814070
  C      -0.889680     -6.102017      7.473127
  C      -0.600305     -5.852403      8.799472
  C       0.633611     -6.501080      9.349392
  O       1.549771     -6.881859      8.636446
  C      -1.493273     -5.080422      9.614829
  C      -1.229130     -4.686124     10.999870
  O      -0.172829     -4.831610     11.605840
  C      -2.668607     -4.635060      9.026350
  C      -2.957734     -4.838063      7.666256
  C      -4.250468     -4.517145      7.184283
  O      -4.606136     -4.589268      5.979643
  H      -2.832040     -2.228624     -0.098772
  H      -3.769824      0.972517     -1.516065
  H      -4.439725      2.717477      1.842890
  H      -4.374843      1.025370      3.288716
  H      -4.502711     -0.463291      4.930877
  H      -6.198104     -3.118508      5.086164
  H      -7.496357     -1.825426      6.143590
  H     -10.440768     -1.249592      3.675064
  H      -8.858268     -3.195650      0.932223
  H      -7.348199     -4.091996     -0.252946
  H      -0.158999     -6.697544      6.928598
  H       0.654710     -6.647661     10.447588
  H      -2.102255     -4.191020     11.494874
  H      -3.394599     -4.084546      9.632528
  H      -5.030991     -4.255774      7.922264
  N      -1.722883     -3.262573      4.624164
  N      -1.067838     -2.233178      4.605164
  H      -0.123059     -2.301730      5.023407
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.941371600034
  N      -2.897519     -3.241999      2.372402
  C      -2.222818     -4.036758      1.343342
  C      -1.675416     -5.304130      1.952003
  N      -2.706585     -5.901600      2.840899
  C      -3.889950     -6.339149      2.024124
  C      -5.171454     -6.054213      2.770522
  N      -5.189635     -4.702419      3.318047
  Mo     -3.260114     -4.208991      4.274376
  N      -2.290103     -5.738894      5.510377
  C      -1.387975     -6.611344      4.767218
  C      -2.151867     -7.078718      3.561684
  H      -1.088989     -7.487974      5.360023
  H      -0.466565     -6.069772      4.484184
  H      -3.000761     -7.691855      3.892788
  H      -1.533132     -7.676898      2.873333
  H      -6.025481     -6.245782      2.105398
  H      -5.267687     -6.755084      3.624280
  H      -3.900864     -5.788612      1.083841
  H      -3.785909     -7.412505      1.803248
  H      -1.384049     -3.470473      0.908190
  H      -2.924287     -4.260071      0.523681
  H      -0.786830     -5.094761      2.561243
  H      -1.397813     -6.020722      1.159519
  C      -3.219695     -1.987838      2.031224
  C      -3.070032     -1.531697      0.677717
  C      -3.335703     -0.244401      0.271041
  C      -3.242895      0.029643     -1.196666
  O      -2.691738     -0.733971     -1.977095
  C      -3.783372      0.738951      1.219133
  C      -3.980047      2.161724      0.934997
  O      -3.687876      2.748924     -0.101734
  C      -4.006444      0.312473      2.516609
  C      -3.765876     -1.008107      2.957099
  C      -4.113192     -1.281376      4.294310
  O      -4.073815     -2.408407      4.880875
  C      -6.280835     -3.927100      3.102564
  C      -6.769183     -3.110240      4.162674
  C      -7.969600     -2.415650      4.113183
  C      -8.270427     -1.648616      5.344603
  O      -9.194832     -0.871951      5.529975
  C      -8.794235     -2.482729      2.944835
  C     -10.114181     -1.842262      2.807973
  O     -10.803386     -1.929297      1.791808
  C      -8.290747     -3.207663      1.867912
  C      -7.059430     -3.881372      1.878050
  C      -6.579056     -4.246152      0.546357
  O      -5.450324     -4.617808      0.221868
  C      -2.043069     -5.564312      6.817351
  C      -0.879214     -6.090329      7.462790
  C      -0.585367     -5.850224      8.790207
  C       0.659065     -6.489204      9.326456
  O       1.583052     -6.836993      8.606725
  C      -1.482336     -5.097153      9.618232
  C      -1.211897     -4.714956     11.005046
  O      -0.151208     -4.863008     11.603139
  C      -2.664628     -4.655113      9.040583
  C      -2.956945     -4.845592      7.679529
  C      -4.248949     -4.513946      7.203711
  O      -4.606389     -4.557758      5.998972
  H      -2.779827     -2.226341     -0.107564
  H      -3.725881      0.963297     -1.546758
  H      -4.439713      2.720615      1.789524
  H      -4.381411      1.033157      3.249549
  H      -4.527550     -0.455502      4.892811
  H      -6.212707     -3.111039      5.096851
  H      -7.529612     -1.845547      6.162783
  H     -10.467497     -1.263187      3.684704
  H      -8.877426     -3.204575      0.944243
  H      -7.356443     -4.100660     -0.243031
  H      -0.145839     -6.670594      6.905576
  H       0.681729     -6.657722     10.421606
  H      -2.089124     -4.243277     11.515294
  H      -3.391599     -4.116159      9.655903
  H      -5.027205     -4.266425      7.949026
  N      -1.732444     -3.247748      4.634915
  N      -1.065558     -2.225630      4.633431
  H      -0.148868     -2.300449      5.110693
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.942181513997
  N      -2.884467     -3.235988      2.362149
  C      -2.193293     -4.031631      1.346322
  C      -1.670185     -5.304226      1.965084
  N      -2.718324     -5.889022      2.841651
  C      -3.896860     -6.309266      2.011435
  C      -5.180063     -6.041253      2.762256
  N      -5.202825     -4.694595      3.323828
  Mo     -3.274981     -4.191036      4.274955
  N      -2.308768     -5.732779      5.516808
  C      -1.419904     -6.617007      4.771384
  C      -2.187091     -7.073920      3.565705
  H      -1.134199     -7.497908      5.365579
  H      -0.489486     -6.092133      4.486580
  H      -3.046234     -7.674172      3.893976
  H      -1.573979     -7.682585      2.881218
  H      -6.035172     -6.234530      2.099100
  H      -5.267353     -6.750187      3.610623
  H      -3.906703     -5.734045      1.085858
  H      -3.791794     -7.377102      1.764065
  H      -1.338223     -3.473943      0.931590
  H      -2.874633     -4.244336      0.506969
  H      -0.785501     -5.104053      2.582511
  H      -1.390102     -6.023605      1.175575
  C      -3.198728     -1.981908      2.012733
  C      -3.023599     -1.527649      0.660926
  C      -3.286947     -0.242572      0.247420
  C      -3.173864      0.027120     -1.219704
  O      -2.585967     -0.723928     -1.985008
  C      -3.754464      0.741327      1.185036
  C      -3.947481      2.162126      0.890302
  O      -3.620121      2.746400     -0.137488
  C      -3.997697      0.318509      2.479752
  C      -3.761218     -1.000705      2.926626
  C      -4.125254     -1.271635      4.259244
  O      -4.091624     -2.397153      4.849491
  C      -6.301019     -3.926234      3.114978
  C      -6.795278     -3.120461      4.180453
  C      -8.005621     -2.442014      4.138242
  C      -8.320018     -1.697369      5.380030
  O      -9.253515     -0.934167      5.575183
  C      -8.830415     -2.511468      2.970262
  C     -10.156969     -1.883109      2.835291
  O     -10.851412     -1.988265      1.824409
  C      -8.318951     -3.220652      1.886058
  C      -7.079550     -3.878348      1.891518
  C      -6.590338     -4.227781      0.558123
  O      -5.452300     -4.569500      0.234762
  C      -2.047532     -5.557167      6.820929
  C      -0.871145     -6.074596      7.450326
  C      -0.570827     -5.843498      8.778043
  C       0.685804     -6.470569      9.298259
  O       1.615242     -6.784705      8.570289
  C      -1.471265     -5.110951      9.620223
  C      -1.192592     -4.742653     11.008668
  O      -0.119957     -4.872839     11.589831
  C      -2.661847     -4.672684      9.056013
  C      -2.959544     -4.850360      7.694498
  C      -4.251835     -4.509659      7.226835
  O      -4.610608     -4.524377      6.023319
  H      -2.715521     -2.224861     -0.114997
  H      -3.669161      0.949670     -1.582096
  H      -4.416849      2.726662      1.735850
  H      -4.385911      1.040479      3.204557
  H      -4.550337     -0.444339      4.847948
  H      -6.235977     -3.118384      5.113172
  H      -7.548386     -1.855718      6.177902
  H     -10.510457     -1.299930      3.709069
  H      -8.905723     -3.216343      0.962503
  H      -7.364420     -4.076650     -0.233560
  H      -0.136502     -6.638607      6.878343
  H       0.710351     -6.666787     10.388890
  H      -2.066656     -4.276430     11.529125
  H      -3.388886     -4.146580      9.682237
  H      -5.027703     -4.281152      7.981081
  N      -1.749690     -3.232272      4.650046
  N      -1.064769     -2.222123      4.673927
  H      -0.182394     -2.317841      5.211242
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.942918086277
  N      -2.865306     -3.229878      2.346770
  C      -2.155511     -4.026889      1.344239
  C      -1.652869     -5.303233      1.972558
  N      -2.719464     -5.872921      2.835078
  C      -3.891878     -6.276000      1.990138
  C      -5.177812     -6.024316      2.739887
  N      -5.208754     -4.684271      3.318594
  Mo     -3.280749     -4.171884      4.267145
  N      -2.330256     -5.725944      5.518470
  C      -1.451348     -6.621784      4.776101
  C      -2.216248     -7.066326      3.564122
  H      -1.182947     -7.507834      5.371225
  H      -0.510116     -6.112581      4.497694
  H      -3.088413     -7.652118      3.884341
  H      -1.607283     -7.686151      2.886026
  H      -6.030497     -6.216838      2.073964
  H      -5.261738     -6.743409      3.579917
  H      -3.899293     -5.679463      1.078248
  H      -3.784515     -7.337953      1.718804
  H      -1.289189     -3.472183      0.949150
  H      -2.816729     -4.235291      0.487486
  H      -0.774334     -5.109157      2.600707
  H      -1.369000     -6.028407      1.189702
  C      -3.171823     -1.976385      1.987560
  C      -2.964156     -1.523904      0.639271
  C      -3.219521     -0.240434      0.217345
  C      -3.070991      0.026074     -1.247331
  O      -2.451976     -0.718854     -1.993333
  C      -3.711489      0.744831      1.140698
  C      -3.895649      2.164280      0.835390
  O      -3.541453      2.742062     -0.187125
  C      -3.982517      0.325622      2.430921
  C      -3.752716     -0.992266      2.885655
  C      -4.136849     -1.259005      4.213049
  O      -4.105873     -2.381851      4.808676
  C      -6.317181     -3.925686      3.125367
  C      -6.814577     -3.142196      4.206474
  C      -8.037744     -2.486025      4.186638
  C      -8.355711     -1.770962      5.444846
  O      -9.318972     -1.055846      5.673926
  C      -8.873341     -2.554526      3.026469
  C     -10.210522     -1.944628      2.910668
  O     -10.914969     -2.055086      1.907353
  C      -8.359546     -3.237487      1.926606
  C      -7.107985     -3.871403      1.910057
  C      -6.624425     -4.185444      0.565326
  O      -5.482100     -4.492883      0.224133
  C      -2.060253     -5.546991      6.820525
  C      -0.880441     -6.066643      7.442957
  C      -0.575254     -5.840126      8.770164
  C       0.683286     -6.469248      9.283586
  O       1.616705     -6.765202      8.553541
  C      -1.472025     -5.110566      9.618227
  C      -1.185146     -4.749026     11.006636
  O      -0.109820     -4.886572     11.581105
  C      -2.663692     -4.666822      9.060439
  C      -2.965483     -4.837626      7.699046
  C      -4.255663     -4.482611      7.234902
  O      -4.612578     -4.478363      6.032200
  H      -2.634319     -2.222346     -0.126368
  H      -3.582386      0.932256     -1.628498
  H      -4.390421      2.732675      1.663655
  H      -4.385369      1.049221      3.145988
  H      -4.571151     -0.429595      4.791918
  H      -6.246798     -3.143549      5.133789
  H      -7.571599     -1.925769      6.231260
  H     -10.558777     -1.365078      3.788916
  H      -8.954550     -3.227758      1.008464
  H      -7.411423     -4.041073     -0.214952
  H      -0.149088     -6.628016      6.864512
  H       0.705293     -6.683962     10.370909
  H      -2.056998     -4.289570     11.536680
  H      -3.386857     -4.141200      9.691452
  H      -5.029171     -4.257802      7.993026
  N      -1.762750     -3.219320      4.660603
  N      -1.072838     -2.211713      4.696080
  H      -0.231684     -2.304791      5.296564
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.943601454091
  N      -2.850811     -3.222148      2.346413
  C      -2.117306     -4.015198      1.355539
  C      -1.630634     -5.296229      1.987347
  N      -2.714975     -5.855041      2.832917
  C      -3.882297     -6.242127      1.973914
  C      -5.170456     -6.014204      2.724262
  N      -5.210852     -4.683134      3.323818
  Mo     -3.283813     -4.158695      4.268971
  N      -2.347124     -5.724656      5.523004
  C      -1.476955     -6.630100      4.783090
  C      -2.238960     -7.058636      3.563180
  H      -1.225928     -7.522163      5.376872
  H      -0.525325     -6.134527      4.514039
  H      -3.124206     -7.630052      3.873771
  H      -1.635289     -7.687613      2.889039
  H      -6.019642     -6.201735      2.052970
  H      -5.252805     -6.747573      3.551726
  H      -3.892495     -5.622912      1.077002
  H      -3.768200     -7.296270      1.675789
  H      -1.244386     -3.455378      0.983117
  H      -2.757027     -4.221929      0.482216
  H      -0.760476     -5.107536      2.629104
  H      -1.341447     -6.025368      1.210488
  C      -3.160162     -1.971316      1.977002
  C      -2.932834     -1.520468      0.630943
  C      -3.195689     -0.241358      0.199607
  C      -3.028707      0.020659     -1.264008
  O      -2.379180     -0.712543     -1.995293
  C      -3.713664      0.742048      1.110213
  C      -3.904259      2.157952      0.794015
  O      -3.543623      2.729205     -0.230004
  C      -4.001463      0.325346      2.397555
  C      -3.764916     -0.988739      2.860046
  C      -4.162947     -1.254688      4.183127
  O      -4.123325     -2.376384      4.780372
  C      -6.324895     -3.930998      3.136214
  C      -6.818071     -3.144787      4.217749
  C      -8.043337     -2.492376      4.202973
  C      -8.358870     -1.779497      5.463073
  O      -9.334375     -1.085067      5.703342
  C      -8.884514     -2.564579      3.046940
  C     -10.221010     -1.952591      2.934201
  O     -10.934799     -2.076237      1.939124
  C      -8.373546     -3.247418      1.945732
  C      -7.120878     -3.879447      1.924324
  C      -6.644336     -4.195427      0.577216
  O      -5.503862     -4.502413      0.230280
  C      -2.067945     -5.544710      6.823380
  C      -0.887239     -6.073377      7.438602
  C      -0.573954     -5.853947      8.764740
  C       0.683249     -6.493440      9.269998
  O       1.615962     -6.780653      8.535946
  C      -1.461796     -5.122159      9.619788
  C      -1.163347     -4.768410     11.007816
  O      -0.086170     -4.920895     11.574899
  C      -2.653023     -4.668018      9.069803
  C      -2.962565     -4.830798      7.709276
  C      -4.251518     -4.460490      7.251023
  O      -4.607243     -4.439471      6.049206
  H      -2.581933     -2.216910     -0.126973
  H      -3.558690      0.910140     -1.659437
  H      -4.429334      2.725466      1.603989
  H      -4.421924      1.047135      3.104221
  H      -4.611199     -0.429010      4.756497
  H      -6.243728     -3.139564      5.141025
  H      -7.564733     -1.921621      6.241891
  H     -10.563968     -1.367613      3.811049
  H      -8.972559     -3.238941      1.030143
  H      -7.434519     -4.047408     -0.199372
  H      -0.162618     -6.637363      6.854365
  H       0.702008     -6.730576     10.352853
  H      -2.030246     -4.312543     11.549107
  H      -3.369243     -4.139789      9.706599
  H      -5.021965     -4.234437      8.012116
  N      -1.772049     -3.209184      4.682510
  N      -1.082921     -2.199931      4.724191
  H      -0.277705     -2.281159      5.373744
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.944198076976
  N      -2.836740     -3.212297      2.345159
  C      -2.074781     -4.000686      1.370103
  C      -1.606744     -5.286357      2.005442
  N      -2.710455     -5.831910      2.831085
  C      -3.872447     -6.201140      1.956635
  C      -5.164319     -6.002574      2.707686
  N      -5.216511     -4.681950      3.332023
  Mo     -3.290517     -4.142090      4.269420
  N      -2.371798     -5.720470      5.527105
  C      -1.510768     -6.639202      4.791498
  C      -2.267200     -7.047374      3.563046
  H      -1.281663     -7.537322      5.384968
  H      -0.546973     -6.160422      4.533913
  H      -3.168144     -7.599738      3.863019
  H      -1.671688     -7.687539      2.892413
  H      -6.008494     -6.182986      2.028796
  H      -5.246811     -6.752599      3.519643
  H      -3.887639     -5.557067      1.076948
  H      -3.748029     -7.245339      1.628441
  H      -1.195655     -3.433208      1.025585
  H      -2.688941     -4.206895      0.478517
  H      -0.747633     -5.104602      2.664171
  H      -1.312282     -6.020550      1.235956
  C      -3.145122     -1.964344      1.960971
  C      -2.893423     -1.518493      0.617485
  C      -3.158949     -0.243505      0.172845
  C      -2.967254      0.011956     -1.288811
  O      -2.288490     -0.712329     -2.002270
  C      -3.703654      0.740382      1.066629
  C      -3.897533      2.152341      0.736638
  O      -3.505228      2.719935     -0.277994
  C      -4.011812      0.329434      2.351214
  C      -3.771996     -0.979887      2.825086
  C      -4.183259     -1.241318      4.144135
  O      -4.134719     -2.362127      4.741992
  C      -6.339260     -3.938914      3.155109
  C      -6.839419     -3.166632      4.243942
  C      -8.070757     -2.525658      4.235210
  C      -8.394642     -1.832134      5.504071
  O      -9.391646     -1.175081      5.760660
  C      -8.911259     -2.592884      3.078215
  C     -10.250012     -1.985580      2.969608
  O     -10.957395     -2.093780      1.968225
  C      -8.392712     -3.259492      1.970961
  C      -7.134865     -3.882016      1.943387
  C      -6.657407     -4.177969      0.591944
  O      -5.514978     -4.470478      0.239634
  C      -2.081087     -5.539006      6.825024
  C      -0.902215     -6.083952      7.432592
  C      -0.576325     -5.872127      8.756320
  C       0.675020     -6.531282      9.252641
  O       1.608082     -6.808747      8.515573
  C      -1.448151     -5.130295      9.618904
  C      -1.132673     -4.784601     11.005054
  O      -0.050315     -4.949423     11.558705
  C      -2.636552     -4.658931      9.078045
  C      -2.958346     -4.814036      7.719630
  C      -4.244595     -4.421928      7.269194
  O      -4.600017     -4.385036      6.068437
  H      -2.520645     -2.213761     -0.131042
  H      -3.517135      0.880550     -1.703495
  H      -4.430309      2.726593      1.536666
  H      -4.449400      1.051528      3.047062
  H      -4.646147     -0.420763      4.712708
  H      -6.264879     -3.164257      5.166909
  H      -7.597610     -1.971072      6.280568
  H     -10.588228     -1.393016      3.843309
  H      -8.990828     -3.245130      1.054738
  H      -7.449036     -4.023757     -0.182104
  H      -0.189415     -6.657782      6.843296
  H       0.693895     -6.782610     10.332451
  H      -1.985714     -4.313455     11.555364
  H      -3.340817     -4.121932      9.721035
  H      -5.010598     -4.187296      8.032214
  N      -1.779983     -3.195718      4.704147
  N      -1.089034     -2.186860      4.747994
  H      -0.312506     -2.253030      5.433935
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.944736131969
  N      -2.822734     -3.202764      2.339272
  C      -2.030666     -3.985927      1.383470
  C      -1.582462     -5.275532      2.023719
  N      -2.705647     -5.807462      2.828512
  C      -3.860647     -6.158771      1.937598
  C      -5.157737     -5.989537      2.686383
  N      -5.221669     -4.680286      3.336005
  Mo     -3.298690     -4.123970      4.265041
  N      -2.397917     -5.713112      5.529760
  C      -1.546170     -6.646664      4.799165
  C      -2.295888     -7.033951      3.562183
  H      -1.341302     -7.550735      5.392467
  H      -0.570077     -6.186586      4.554082
  H      -3.212077     -7.566621      3.851013
  H      -1.708749     -7.684873      2.894555
  H      -5.995361     -6.162064      1.997956
  H      -5.242553     -6.755639      3.482465
  H      -3.878965     -5.490787      1.075854
  H      -3.724509     -7.192304      1.580509
  H      -1.145470     -3.411370      1.068238
  H      -2.617791     -4.191990      0.473653
  H      -0.735337     -5.102248      2.699807
  H      -1.282665     -6.014076      1.260939
  C      -3.128503     -1.958765      1.938527
  C      -2.846664     -1.519518      0.599245
  C      -3.109400     -0.248515      0.139753
  C      -2.881745      0.000865     -1.317332
  O      -2.159840     -0.706838     -2.004573
  C      -3.682800      0.737047      1.012718
  C      -3.874712      2.145392      0.667565
  O      -3.471932      2.702085     -0.349257
  C      -4.017112      0.333201      2.293166
  C      -3.777021     -0.970554      2.781378
  C      -4.201792     -1.224179      4.096968
  O      -4.145377     -2.342474      4.697983
  C      -6.353479     -3.945286      3.175015
  C      -6.862032     -3.200326      4.278872
  C      -8.101614     -2.575520      4.284070
  C      -8.435026     -1.916886      5.569285
  O      -9.444150     -1.285356      5.842092
  C      -8.942161     -2.628331      3.126286
  C     -10.285262     -2.029182      3.029185
  O     -11.001426     -2.143347      2.034817
  C      -8.415028     -3.265305      2.006170
  C      -7.149513     -3.872301      1.964588
  C      -6.670455     -4.126047      0.604894
  O      -5.524870     -4.392275      0.242365
  C      -2.097329     -5.530284      6.825360
  C      -0.922715     -6.092733      7.428150
  C      -0.585591     -5.886969      8.749482
  C       0.657564     -6.566456      9.239774
  O       1.583826     -6.854260      8.498261
  C      -1.440527     -5.131742      9.617092
  C      -1.108987     -4.792169     11.000528
  O      -0.026767     -4.982851     11.546318
  C      -2.623923     -4.641995      9.082434
  C      -2.956275     -4.791317      7.726163
  C      -4.237454     -4.374849      7.282075
  O      -4.593841     -4.325323      6.082410
  H      -2.449008     -2.213950     -0.137254
  H      -3.436424      0.855896     -1.753417
  H      -4.444114      2.721026      1.440641
  H      -4.472712      1.057004      2.975457
  H      -4.679195     -0.407818      4.658991
  H      -6.286533     -3.209607      5.201060
  H      -7.624272     -2.039074      6.334116
  H     -10.635287     -1.470739      3.920397
  H      -9.012462     -3.236743      1.089786
  H      -7.467148     -3.968254     -0.163058
  H      -0.221950     -6.678454      6.836190
  H       0.669440     -6.839124     10.314596
  H      -1.950389     -4.312233     11.560926
  H      -3.315702     -4.093189      9.729146
  H      -4.998330     -4.127615      8.046034
  N      -1.788711     -3.181476      4.720284
  N      -1.092790     -2.175975      4.765479
  H      -0.342982     -2.223065      5.482480
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.945291460896
  N      -2.812910     -3.196212      2.336388
  C      -1.987617     -3.970178      1.401253
  C      -1.558065     -5.264601      2.046076
  N      -2.700730     -5.789539      2.828155
  C      -3.845558     -6.122665      1.918555
  C      -5.148239     -5.981163      2.661144
  N      -5.221504     -4.686455      3.337222
  Mo     -3.305094     -4.113703      4.262626
  N      -2.411481     -5.711730      5.533358
  C      -1.570416     -6.656234      4.803459
  C      -2.317596     -7.025494      3.558753
  H      -1.386656     -7.567170      5.393398
  H      -0.584521     -6.213123      4.569187
  H      -3.244535     -7.544841      3.836361
  H      -1.735542     -7.682056      2.891967
  H      -5.978737     -6.143624      1.961556
  H      -5.236303     -6.763797      3.440205
  H      -3.862263     -5.430160      1.076859
  H      -3.698639     -7.144879      1.533114
  H      -1.095648     -3.390510      1.115930
  H      -2.545850     -4.173860      0.472746
  H      -0.722582     -5.101388      2.738289
  H      -1.249888     -6.002214      1.285511
  C      -3.127817     -1.959057      1.922383
  C      -2.820944     -1.521236      0.588275
  C      -3.092261     -0.256586      0.116837
  C      -2.830809     -0.008991     -1.334510
  O      -2.067187     -0.697117     -1.995898
  C      -3.702321      0.723880      0.970059
  C      -3.906184      2.127351      0.612245
  O      -3.484096      2.685035     -0.396258
  C      -4.057768      0.321767      2.245353
  C      -3.806951     -0.974730      2.746430
  C      -4.242952     -1.224379      4.059554
  O      -4.172279     -2.336823      4.668816
  C      -6.356388     -3.952514      3.185866
  C      -6.857433     -3.214347      4.296601
  C      -8.097341     -2.590316      4.313763
  C      -8.425217     -1.944059      5.607199
  O      -9.435909     -1.320778      5.892812
  C      -8.944290     -2.635345      3.160313
  C     -10.287068     -2.033467      3.073460
  O     -11.003969     -2.131783      2.078002
  C      -8.422297     -3.262485      2.032263
  C      -7.156843     -3.868541      1.979499
  C      -6.684088     -4.109676      0.614746
  O      -5.540289     -4.372411      0.244516
  C      -2.104782     -5.530857      6.827899
  C      -0.933016     -6.103565      7.427668
  C      -0.591216     -5.904037      8.748713
  C       0.645817     -6.596502      9.235210
  O       1.574076     -6.879946      8.494334
  C      -1.437270     -5.143206      9.620073
  C      -1.097813     -4.810229     11.002513
  O      -0.013887     -5.009811     11.542207
  C      -2.616734     -4.641487      9.088158
  C      -2.953006     -4.785106      7.732471
  C      -4.228597     -4.349266      7.293074
  O      -4.588887     -4.288251      6.095088
  H      -2.392848     -2.210740     -0.135546
  H      -3.399597      0.825061     -1.792242
  H      -4.501263      2.699435      1.368139
  H      -4.537912      1.042272      2.914118
  H      -4.737972     -0.412359      4.612498
  H      -6.272780     -3.226484      5.213521
  H      -7.601868     -2.054514      6.359888
  H     -10.627422     -1.470448      3.965193
  H      -9.023599     -3.226004      1.118735
  H      -7.484805     -3.947261     -0.147707
  H      -0.238337     -6.693721      6.833412
  H       0.653534     -6.878194     10.307706
  H      -1.930142     -4.318691     11.565980
  H      -3.301765     -4.086425      9.736669
  H      -4.984129     -4.094808      8.059754
  N      -1.802312     -3.173340      4.735795
  N      -1.100838     -2.173057      4.788562
  H      -0.385140     -2.200280      5.540011
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.945768363399
  N      -2.805865     -3.186147      2.334432
  C      -1.944195     -3.951816      1.425373
  C      -1.535994     -5.250677      2.076424
  N      -2.698514     -5.769855      2.834285
  C      -3.831678     -6.081231      1.903869
  C      -5.141501     -5.965348      2.638096
  N      -5.221321     -4.687595      3.343093
  Mo     -3.310258     -4.100727      4.262711
  N      -2.422618     -5.707753      5.539135
  C      -1.594682     -6.664961      4.809352
  C      -2.340246     -7.015816      3.558814
  H      -1.432463     -7.582309      5.396097
  H      -0.599747     -6.239564      4.584487
  H      -3.276250     -7.523428      3.825970
  H      -1.762921     -7.675796      2.891095
  H      -5.963955     -6.113622      1.925847
  H      -5.235850     -6.765678      3.397568
  H      -3.843229     -5.362146      1.085095
  H      -3.675369     -7.090846      1.489112
  H      -1.043472     -3.370246      1.172769
  H      -2.469646     -4.152678      0.477426
  H      -0.712483     -5.099385      2.784613
  H      -1.218651     -5.985726      1.316622
  C      -3.129819     -1.957421      1.903253
  C      -2.797714     -1.523104      0.573908
  C      -3.079450     -0.266619      0.087311
  C      -2.783803     -0.022450     -1.357704
  O      -1.976011     -0.687699     -1.989313
  C      -3.727951      0.708918      0.917067
  C      -3.948675      2.105280      0.542417
  O      -3.494987      2.668727     -0.448985
  C      -4.102153      0.311138      2.188322
  C      -3.838966     -0.975775      2.705849
  C      -4.281076     -1.218304      4.018182
  O      -4.192914     -2.321497      4.640244
  C      -6.357759     -3.952025      3.198944
  C      -6.859886     -3.229632      4.318164
  C      -8.100873     -2.607729      4.343344
  C      -8.430888     -1.979853      5.645538
  O      -9.452018     -1.381373      5.946474
  C      -8.947099     -2.639319      3.189303
  C     -10.290231     -2.036767      3.108705
  O     -11.011815     -2.135264      2.116777
  C      -8.424465     -3.251555      2.053412
  C      -7.158340     -3.855058      1.993787
  C      -6.687190     -4.084088      0.625917
  O      -5.544150     -4.344302      0.252563
  C      -2.108245     -5.531221      6.832065
  C      -0.943958     -6.121650      7.428776
  C      -0.596554     -5.930053      8.749680
  C       0.628525     -6.644235      9.232383
  O       1.552814     -6.939404      8.490783
  C      -1.428567     -5.157116      9.624554
  C      -1.080100     -4.831953     11.005832
  O       0.003871     -5.045833     11.540541
  C      -2.600276     -4.635581      9.094719
  C      -2.941376     -4.773023      7.739519
  C      -4.207696     -4.309576      7.306488
  O      -4.577020     -4.238815      6.111156
  H      -2.337649     -2.207824     -0.134331
  H      -3.362218      0.791725     -1.838413
  H      -4.552039      2.677939      1.291055
  H      -4.608004      1.028974      2.840852
  H      -4.792293     -0.409165      4.560734
  H      -6.272610     -3.250991      5.233259
  H      -7.609572     -2.102362      6.398204
  H     -10.636608     -1.495773      4.011462
  H      -9.025471     -3.205657      1.140198
  H      -7.488120     -3.913608     -0.134208
  H      -0.259487     -6.721930      6.832991
  H       0.628183     -6.935630     10.302201
  H      -1.899687     -4.320968     11.570216
  H      -3.274995     -4.069276      9.744199
  H      -4.952864     -4.038257      8.077424
  N      -1.811690     -3.163302      4.748558
  N      -1.097784     -2.174136      4.807953
  H      -0.406957     -2.186204      5.581717
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.946346547737
  N      -2.801257     -3.172062      2.333801
  C      -1.902527     -3.930263      1.454371
  C      -1.516477     -5.232915      2.111774
  N      -2.697271     -5.748751      2.845531
  C      -3.817954     -6.037407      1.893652
  C      -5.136348     -5.945051      2.618194
  N      -5.221055     -4.685360      3.352913
  Mo     -3.314107     -4.086305      4.265160
  N      -2.431673     -5.702452      5.546142
  C      -1.617889     -6.673215      4.816538
  C      -2.360608     -7.005190      3.561255
  H      -1.477112     -7.596335      5.400299
  H      -0.614617     -6.265164      4.600594
  H      -3.303830     -7.503774      3.818144
  H      -1.786522     -7.665733      2.891222
  H      -5.950141     -6.077407      1.893329
  H      -5.238151     -6.763420      3.356512
  H      -3.822801     -5.291397      1.099484
  H      -3.652913     -7.033597      1.450251
  H      -0.992193     -3.349178      1.236283
  H      -2.392599     -4.127769      0.487351
  H      -0.704503     -5.093662      2.834672
  H      -1.189398     -5.963930      1.351519
  C      -3.131381     -1.952245      1.882686
  C      -2.771208     -1.521995      0.558870
  C      -3.063474     -0.274669      0.055018
  C      -2.728958     -0.032175     -1.381599
  O      -1.886269     -0.681743     -1.983369
  C      -3.752751      0.695120      0.857695
  C      -3.991855      2.082741      0.463467
  O      -3.539319      2.642435     -0.530502
  C      -4.146200      0.302950      2.124845
  C      -3.869592     -0.972485      2.661296
  C      -4.314124     -1.206258      3.973606
  O      -4.205798     -2.297486      4.611250
  C      -6.360025     -3.948423      3.215766
  C      -6.873062     -3.254348      4.346755
  C      -8.117472     -2.639146      4.378266
  C      -8.459313     -2.042507      5.691927
  O      -9.485350     -1.456398      6.000310
  C      -8.956528     -2.650754      3.219443
  C     -10.302981     -2.054149      3.143791
  O     -11.007543     -2.113215      2.136735
  C      -8.425916     -3.237525      2.073924
  C      -7.156855     -3.833808      2.009332
  C      -6.682469     -4.042508      0.638877
  O      -5.539224     -4.298619      0.264744
  C      -2.108719     -5.533068      6.837266
  C      -0.956916     -6.148645      7.431102
  C      -0.603036     -5.966058      8.751834
  C       0.603944     -6.710091      9.231410
  O       1.524669     -7.020571      8.491166
  C      -1.415426     -5.174221      9.629518
  C      -1.056443     -4.857571     11.009356
  O       0.021943     -5.101184     11.543296
  C      -2.575247     -4.625287      9.101360
  C      -2.922148     -4.756118      7.746425
  C      -4.175140     -4.257554      7.320906
  O      -4.557242     -4.178654      6.128902
  H      -2.276157     -2.201171     -0.130502
  H      -3.321222      0.755113     -1.889700
  H      -4.635058      2.646353      1.185367
  H      -4.678975      1.018166      2.758777
  H      -4.840504     -0.399037      4.504938
  H      -6.289775     -3.292709      5.263347
  H      -7.635255     -2.163161      6.441690
  H     -10.648759     -1.515341      4.048125
  H      -9.022863     -3.178800      1.158872
  H      -7.482266     -3.864019     -0.120475
  H      -0.286997     -6.764865      6.834845
  H       0.598144     -6.998734     10.301927
  H      -1.862950     -4.329053     11.576185
  H      -3.235675     -4.042704      9.751034
  H      -4.904748     -3.959936      8.097081
  N      -1.815794     -3.151733      4.759855
  N      -1.081170     -2.180683      4.825858
  H      -0.408191     -2.185145      5.614445
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.946876391326
  N      -2.789215     -3.157700      2.334213
  C      -1.857046     -3.908604      1.482359
  C      -1.493415     -5.216905      2.142152
  N      -2.692596     -5.724837      2.851382
  C      -3.801185     -5.991273      1.878996
  C      -5.126278     -5.923567      2.593525
  N      -5.218059     -4.681772      3.358563
  Mo     -3.316338     -4.070217      4.267512
  N      -2.444079     -5.697210      5.552417
  C      -1.648318     -6.684428      4.824364
  C      -2.384611     -6.992857      3.559441
  H      -1.535367     -7.613598      5.404576
  H      -0.633041     -6.299851      4.621057
  H      -3.338633     -7.477927      3.802279
  H      -1.814979     -7.657053      2.889471
  H      -5.931967     -6.042006      1.858547
  H      -5.232220     -6.760786      3.309753
  H      -3.803093     -5.220136      1.109137
  H      -3.626766     -6.972741      1.407282
  H      -0.940478     -3.324891      1.300045
  H      -2.310752     -4.101446      0.496990
  H      -0.693002     -5.087321      2.879481
  H      -1.158572     -5.947569      1.384889
  C      -3.126356     -1.947750      1.862505
  C      -2.735255     -1.520364      0.546425
  C      -3.044945     -0.286187      0.021062
  C      -2.670687     -0.047992     -1.406565
  O      -1.782156     -0.670107     -1.969887
  C      -3.783627      0.673406      0.791355
  C      -4.048290      2.048729      0.372471
  O      -3.587449      2.605939     -0.619048
  C      -4.197834      0.286663      2.053798
  C      -3.901410     -0.974575      2.611839
  C      -4.351882     -1.200453      3.923270
  O      -4.219628     -2.278259      4.577227
  C      -6.362403     -3.948408      3.232199
  C      -6.881207     -3.280655      4.376310
  C      -8.128217     -2.671141      4.418186
  C      -8.477778     -2.107325      5.743983
  O      -9.511261     -1.541211      6.064359
  C      -8.962899     -2.659236      3.256811
  C     -10.310581     -2.063475      3.189267
  O     -11.012557     -2.104944      2.179744
  C      -8.425809     -3.216125      2.099409
  C      -7.154329     -3.806595      2.025415
  C      -6.675043     -3.977667      0.650613
  O      -5.529736     -4.217439      0.272704
  C      -2.113820     -5.534299      6.842816
  C      -0.973538     -6.173716      7.434423
  C      -0.612810     -5.998127      8.754120
  C       0.578246     -6.768282      9.231392
  O       1.492050     -7.097103      8.490608
  C      -1.405746     -5.188391      9.633604
  C      -1.035527     -4.879457     11.012075
  O       0.038933     -5.147071     11.542459
  C      -2.554044     -4.613820      9.108305
  C      -2.907474     -4.737847      7.753736
  C      -4.148183     -4.206642      7.334064
  O      -4.535624     -4.117345      6.144405
  H      -2.198412     -2.191302     -0.119373
  H      -3.277299      0.707080     -1.945903
  H      -4.728909      2.602703      1.067213
  H      -4.762101      0.996181      2.666603
  H      -4.896535     -0.396144      4.440902
  H      -6.298249     -3.334254      5.292644
  H      -7.654003     -2.238037      6.492500
  H     -10.662756     -1.549679      4.105795
  H      -9.018710     -3.136039      1.183459
  H      -7.474575     -3.784645     -0.105723
  H      -0.317942     -6.804587      6.837787
  H       0.566209     -7.059007     10.301535
  H      -1.827599     -4.331593     11.581072
  H      -3.199513     -4.015843      9.758966
  H      -4.863926     -3.886044      8.114077
  N      -1.818438     -3.141950      4.778471
  N      -1.060689     -2.189499      4.855388
  H      -0.415250     -2.199398      5.667029
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.947523870974
  N      -2.776353     -3.137823      2.338554
  C      -1.817168     -3.884136      1.511987
  C      -1.471569     -5.197717      2.172266
  N      -2.683908     -5.701901      2.860148
  C      -3.780612     -5.949953      1.867484
  C      -5.114524     -5.893841      2.567613
  N      -5.209636     -4.669893      3.362667
  Mo     -3.311875     -4.054417      4.274068
  N      -2.446214     -5.691705      5.560244
  C      -1.670565     -6.695363      4.834545
  C      -2.397899     -6.980558      3.559096
  H      -1.585083     -7.629586      5.411102
  H      -0.643323     -6.335226      4.643348
  H      -3.359722     -7.457580      3.787334
  H      -1.828704     -7.644811      2.889288
  H      -5.911931     -5.994493      1.822306
  H      -5.229275     -6.749614      3.260657
  H      -3.772848     -5.159632      1.117084
  H      -3.601705     -6.920792      1.376688
  H      -0.895620     -3.298743      1.362199
  H      -2.238490     -4.071048      0.511689
  H      -0.679807     -5.073103      2.920250
  H      -1.129470     -5.928241      1.418299
  C      -3.123102     -1.939857      1.845544
  C      -2.701133     -1.512581      0.538389
  C      -3.041097     -0.298127     -0.013329
  C      -2.625703     -0.062333     -1.431081
  O      -1.685752     -0.645662     -1.950297
  C      -3.841736      0.642123      0.718675
  C      -4.150909      1.997501      0.267766
  O      -3.687346      2.555416     -0.721977
  C      -4.271462      0.260828      1.978024
  C      -3.941669     -0.979796      2.562179
  C      -4.392999     -1.197012      3.874937
  O      -4.227862     -2.253410      4.552734
  C      -6.358659     -3.940090      3.245156
  C      -6.886343     -3.302646      4.403261
  C      -8.134470     -2.695800      4.453688
  C      -8.492766     -2.163875      5.789715
  O      -9.527486     -1.603201      6.115317
  C      -8.961176     -2.655004      3.288028
  C     -10.310031     -2.059514      3.227181
  O     -11.006566     -2.079105      2.213574
  C      -8.416058     -3.180074      2.119420
  C      -7.143034     -3.767101      2.037844
  C      -6.657215     -3.902280      0.660522
  O      -5.510270     -4.130292      0.281316
  C      -2.113052     -5.540165      6.851446
  C      -0.990975     -6.210369      7.444372
  C      -0.624537     -6.039378      8.762934
  C       0.545456     -6.840322      9.242329
  O       1.439948     -7.212721      8.498955
  C      -1.393416     -5.203619      9.639671
  C      -1.013485     -4.897719     11.016932
  O       0.047653     -5.203014     11.553141
  C      -2.525605     -4.598872      9.114767
  C      -2.884682     -4.717813      7.759875
  C      -4.109428     -4.150726      7.343372
  O      -4.502821     -4.056469      6.155717
  H      -2.112347     -2.169713     -0.096711
  H      -3.246118      0.656944     -2.002925
  H      -4.870673      2.534805      0.936215
  H      -4.873463      0.959762      2.566674
  H      -4.959101     -0.394395      4.373020
  H      -6.306500     -3.373674      5.321095
  H      -7.674182     -2.314562      6.540628
  H     -10.672501     -1.578693      4.157846
  H      -9.003257     -3.075590      1.202359
  H      -7.454331     -3.688919     -0.093473
  H      -0.353683     -6.862088      6.850489
  H       0.525140     -7.126876     10.313828
  H      -1.795836     -4.336137     11.586714
  H      -3.152560     -3.980021      9.763945
  H      -4.806539     -3.799525      8.127076
  N      -1.811977     -3.138982      4.798918
  N      -1.013801     -2.220041      4.892942
  H      -0.399762     -2.263061      5.728680
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.947964483211
  N      -2.757808     -3.114770      2.344096
  C      -1.773556     -3.858052      1.543621
  C      -1.447827     -5.177843      2.202840
  N      -2.674237     -5.676049      2.866976
  C      -3.759837     -5.903546      1.855227
  C      -5.101832     -5.855217      2.541991
  N      -5.200120     -4.648886      3.365796
  Mo     -3.303573     -4.035281      4.283573
  N      -2.447962     -5.686560      5.567538
  C      -1.693843     -6.705785      4.841923
  C      -2.413346     -6.965527      3.556523
  H      -1.635393     -7.644924      5.413599
  H      -0.655382     -6.371666      4.660745
  H      -3.383939     -7.431467      3.770441
  H      -1.846725     -7.631128      2.886112
  H      -5.892899     -5.936511      1.787874
  H      -5.225431     -6.727964      3.212460
  H      -3.739800     -5.096665      1.122349
  H      -3.578696     -6.865276      1.348380
  H      -0.847743     -3.271436      1.426976
  H      -2.163245     -4.037327      0.529572
  H      -0.667015     -5.059151      2.963804
  H      -1.098202     -5.909161      1.453370
  C      -3.113824     -1.929305      1.830590
  C      -2.665031     -1.500933      0.531975
  C      -3.037663     -0.308890     -0.046775
  C      -2.587917     -0.075388     -1.455676
  O      -1.605939     -0.622002     -1.935178
  C      -3.897129      0.608258      0.647610
  C      -4.252016      1.940620      0.163462
  O      -3.798390      2.493240     -0.833896
  C      -4.338934      0.232826      1.904953
  C      -3.974465     -0.984779      2.515672
  C      -4.427281     -1.192477      3.830077
  O      -4.230841     -2.225536      4.532016
  C      -6.353630     -3.924055      3.257966
  C      -6.891298     -3.317985      4.428985
  C      -8.141317     -2.715439      4.486887
  C      -8.507791     -2.213503      5.832168
  O      -9.546348     -1.663756      6.164083
  C      -8.960255     -2.647718      3.317033
  C     -10.311116     -2.054847      3.261692
  O     -11.006190     -2.064879      2.247154
  C      -8.406159     -3.142184      2.139278
  C      -7.130840     -3.724135      2.051243
  C      -6.637655     -3.827905      0.673360
  O      -5.489232     -4.048523      0.295272
  C      -2.113690     -5.547982      6.859598
  C      -1.011185     -6.250151      7.453736
  C      -0.640587     -6.087597      8.771786
  C       0.505483     -6.922686      9.253410
  O       1.395270     -7.312774      8.513760
  C      -1.385639     -5.228523      9.646714
  C      -0.998975     -4.929262     11.024576
  O       0.063293     -5.238020     11.555820
  C      -2.500218     -4.592806      9.122234
  C      -2.863969     -4.703324      7.766849
  C      -4.071679     -4.100472      7.351929
  O      -4.466884     -3.998363      6.165065
  H      -2.027283     -2.141482     -0.071895
  H      -3.225313      0.601983     -2.059272
  H      -5.019179      2.453638      0.797753
  H      -4.976751      0.919342      2.470033
  H      -5.017558     -0.393387      4.306495
  H      -6.315202     -3.405330      5.348379
  H      -7.697495     -2.390119      6.586718
  H     -10.687963     -1.614112      4.206464
  H      -8.988450     -3.016423      1.221698
  H      -7.431363     -3.596156     -0.079195
  H      -0.393381     -6.922058      6.861790
  H       0.488796     -7.187506     10.330655
  H      -1.757045     -4.323570     11.582540
  H      -3.108632     -3.955343      9.771132
  H      -4.752494     -3.723798      8.137899
  N      -1.801389     -3.140305      4.823067
  N      -0.958586     -2.262246      4.936001
  H      -0.379842     -2.345703      5.794856
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.948531671700
  N      -2.737760     -3.094807      2.346960
  C      -1.721310     -3.829103      1.577566
  C      -1.418547     -5.155347      2.235724
  N      -2.663489     -5.644222      2.871126
  C      -3.736925     -5.848627      1.841773
  C      -5.085084     -5.820960      2.517565
  N      -5.191135     -4.634230      3.369630
  Mo     -3.298683     -4.012943      4.289530
  N      -2.454192     -5.676713      5.572690
  C      -1.719667     -6.710382      4.845458
  C      -2.433241     -6.944216      3.551370
  H      -1.688750     -7.654416      5.411163
  H      -0.671636     -6.401995      4.674979
  H      -3.414297     -7.393747      3.751461
  H      -1.873075     -7.613579      2.879146
  H      -5.869191     -5.884582      1.754522
  H      -5.214317     -6.709582      3.165353
  H      -3.711787     -5.023200      1.129714
  H      -3.546817     -6.797293      1.313949
  H      -0.794205     -3.238136      1.498206
  H      -2.074214     -4.002301      0.549029
  H      -0.654211     -5.047227      3.014542
  H      -1.059298     -5.886649      1.490841
  C      -3.106209     -1.923892      1.811145
  C      -2.635507     -1.496838      0.519968
  C      -3.035014     -0.327011     -0.085534
  C      -2.557150     -0.099037     -1.485956
  O      -1.537180     -0.606894     -1.926756
  C      -3.942898      0.569583      0.572873
  C      -4.333395      1.879982      0.057170
  O      -3.869028      2.435575     -0.933760
  C      -4.396745      0.201407      1.828335
  C      -4.005136     -0.993443      2.465627
  C      -4.461416     -1.188648      3.781338
  O      -4.237343     -2.200822      4.503493
  C      -6.349933     -3.915438      3.275460
  C      -6.892789     -3.338558      4.458185
  C      -8.145466     -2.742558      4.526249
  C      -8.517072     -2.271651      5.881746
  O      -9.558689     -1.733386      6.222747
  C      -8.961299     -2.651693      3.355368
  C     -10.314511     -2.063141      3.308957
  O     -11.001352     -2.042409      2.289067
  C      -8.400874     -3.116319      2.168625
  C      -7.123032     -3.691497      2.071354
  C      -6.624341     -3.761608      0.692894
  O      -5.474018     -3.971162      0.314486
  C      -2.117150     -5.546056      6.864376
  C      -1.030355     -6.273739      7.458617
  C      -0.655898     -6.121473      8.776356
  C       0.470515     -6.983527      9.257633
  O       1.341244     -7.407354      8.513876
  C      -1.380769     -5.246153      9.652332
  C      -0.986822     -4.956464     11.030192
  O       0.061832     -5.302265     11.565586
  C      -2.480491     -4.585123      9.128847
  C      -2.848299     -4.685951      7.773631
  C      -4.041198     -4.052641      7.361543
  O      -4.437020     -3.939941      6.175140
  H      -1.957706     -2.120784     -0.056664
  H      -3.206835      0.538244     -2.119222
  H      -5.123700      2.381667      0.671459
  H      -5.065590      0.876657      2.370537
  H      -5.073843     -0.395988      4.240607
  H      -6.316631     -3.441495      5.376024
  H      -7.706489     -2.457554      6.633409
  H     -10.693179     -1.638358      4.260039
  H      -8.980741     -2.971573      1.252250
  H      -7.415540     -3.513308     -0.056815
  H      -0.428786     -6.960400      6.866954
  H       0.441946     -7.257943     10.332094
  H      -1.736635     -4.345229     11.593118
  H      -3.073677     -3.934460      9.778795
  H      -4.710409     -3.658070      8.148328
  N      -1.796277     -3.133780      4.845832
  N      -0.924251     -2.286124      4.970280
  H      -0.372604     -2.381125      5.845799
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.948983020419
  N      -2.711136     -3.071528      2.352211
  C      -1.665914     -3.795402      1.611544
  C      -1.384921     -5.129117      2.265562
  N      -2.646192     -5.611819      2.873269
  C      -3.708659     -5.799127      1.829453
  C      -5.064506     -5.781857      2.491065
  N      -5.176583     -4.613224      3.366500
  Mo     -3.289272     -3.989877      4.294888
  N      -2.454229     -5.664622      5.574200
  C      -1.734766     -6.709721      4.847083
  C      -2.440871     -6.919884      3.545778
  H      -1.730344     -7.658104      5.406347
  H      -0.678743     -6.424649      4.689109
  H      -3.429342     -7.356523      3.733581
  H      -1.884943     -7.591224      2.871602
  H      -5.839780     -5.824027      1.717457
  H      -5.206649     -6.681872      3.119020
  H      -3.674374     -4.965488      1.127310
  H      -3.512249     -6.742021      1.293286
  H      -0.739468     -3.199808      1.566369
  H      -1.987674     -3.961402      0.571488
  H      -0.637650     -5.033359      3.061871
  H      -1.016490     -5.858803      1.523672
  C      -3.098794     -1.918451      1.793610
  C      -2.610883     -1.490527      0.509429
  C      -3.044191     -0.347563     -0.124183
  C      -2.540947     -0.120604     -1.515650
  O      -1.488304     -0.588917     -1.922182
  C      -4.002854      0.520910      0.497825
  C      -4.436537      1.804360     -0.050669
  O      -3.969456      2.364565     -1.038044
  C      -4.463995      0.159367      1.752739
  C      -4.039048     -1.007606      2.418449
  C      -4.497601     -1.188652      3.736291
  O      -4.239626     -2.173929      4.482789
  C      -6.339659     -3.899787      3.288713
  C      -6.881841     -3.350073      4.483421
  C      -8.135556     -2.758140      4.564784
  C      -8.505284     -2.311967      5.929734
  O      -9.542257     -1.769869      6.278958
  C      -8.952662     -2.645112      3.396008
  C     -10.308174     -2.061293      3.363720
  O     -10.991976     -2.011486      2.342690
  C      -8.391542     -3.083551      2.199810
  C      -7.112897     -3.654437      2.089883
  C      -6.612708     -3.697292      0.710887
  O      -5.462771     -3.906700      0.330848
  C      -2.121459     -5.544075      6.866656
  C      -1.054609     -6.299062      7.463996
  C      -0.681165     -6.159959      8.783134
  C       0.421598     -7.050710      9.266884
  O       1.282801     -7.496555      8.524353
  C      -1.388308     -5.269298      9.658886
  C      -0.993954     -4.991274     11.038935
  O       0.036028     -5.376484     11.583768
  C      -2.470487     -4.582719      9.132711
  C      -2.837188     -4.671983      7.776397
  C      -4.013909     -4.012713      7.362825
  O      -4.407036     -3.890711      6.174661
  H      -1.890180     -2.091264     -0.039049
  H      -3.203786      0.473622     -2.176476
  H      -5.250525      2.290133      0.544638
  H      -5.165678      0.819014      2.272067
  H      -5.134840     -0.404919      4.176948
  H      -6.301678     -3.468068      5.397015
  H      -7.693106     -2.507870      6.676513
  H     -10.687879     -1.659413      4.324103
  H      -8.972788     -2.921863      1.287021
  H      -7.401373     -3.431133     -0.034926
  H      -0.468988     -7.000509      6.873429
  H       0.392537     -7.313443     10.343919
  H      -1.738433     -4.375115     11.603261
  H      -3.050904     -3.920554      9.782655
  H      -4.675319     -3.601574      8.147020
  N      -1.781780     -3.131572      4.868040
  N      -0.872792     -2.326427      5.007118
  H      -0.348065     -2.437316      5.897303
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.942961272194
  N      -2.678570     -3.046555      2.359771
  C      -1.610037     -3.761611      1.645194
  C      -1.352313     -5.103557      2.293277
  N      -2.628744     -5.578919      2.875178
  C      -3.682372     -5.749357      1.820556
  C      -5.044049     -5.736882      2.470919
  N      -5.161757     -4.583272      3.364380
  Mo     -3.275615     -3.963024      4.304059
  N      -2.452759     -5.651438      5.575299
  C      -1.747346     -6.706160      4.847297
  C      -2.447412     -6.893694      3.540874
  H      -1.768252     -7.658488      5.399585
  H      -0.684616     -6.443165      4.701030
  H      -3.442577     -7.316958      3.718926
  H      -1.896985     -7.567738      2.864323
  H      -5.811790     -5.759306      1.688845
  H      -5.198487     -6.644439      3.083811
  H      -3.637539     -4.912705      1.122560
  H      -3.484153     -6.690332      1.280950
  H      -0.683908     -3.164150      1.630765
  H      -1.905812     -3.918839      0.595969
  H      -0.621722     -5.023435      3.106100
  H      -0.977170     -5.831261      1.552896
  C      -3.086447     -1.912423      1.779531
  C      -2.586150     -1.483683      0.500709
  C      -3.053234     -0.369363     -0.160142
  C      -2.531778     -0.143478     -1.544773
  O      -1.448459     -0.565358     -1.920678
  C      -4.057092      0.469524      0.428560
  C      -4.531344      1.724868     -0.151116
  O      -4.073116      2.282534     -1.144396
  C      -4.522350      0.115119      1.684028
  C      -4.064435     -1.022215      2.377579
  C      -4.524375     -1.187827      3.697515
  O      -4.233667     -2.144102      4.469292
  C      -6.328619     -3.875790      3.302030
  C      -6.871533     -3.351018      4.506366
  C      -8.128775     -2.768572      4.598825
  C      -8.497559     -2.343593      5.971406
  O      -9.535908     -1.810175      6.329967
  C      -8.948733     -2.642140      3.432503
  C     -10.309575     -2.071463      3.413273
  O     -10.987533     -1.990408      2.390087
  C      -8.385512     -3.055686      2.228605
  C      -7.103743     -3.616442      2.107885
  C      -6.600574     -3.634512      0.729957
  O      -5.449490     -3.840274      0.350845
  C      -2.125074     -5.540903      6.868622
  C      -1.075524     -6.319228      7.467626
  C      -0.704012     -6.194900      8.788482
  C       0.379114     -7.109550      9.271298
  O       1.208128     -7.600363      8.519806
  C      -1.397763     -5.294513      9.666432
  C      -1.006731     -5.029600     11.049845
  O       0.020581     -5.422016     11.594894
  C      -2.464228     -4.585793      9.138127
  C      -2.828392     -4.661753      7.780555
  C      -3.989161     -3.979470      7.364856
  O      -4.375453     -3.844603      6.173909
  H      -1.826704     -2.059544     -0.021582
  H      -3.204295      0.414401     -2.227060
  H      -5.376352      2.187751      0.417953
  H      -5.254030      0.758195      2.182217
  H      -5.187618     -0.415411      4.119158
  H      -6.287050     -3.479020      5.415712
  H      -7.687685     -2.554871      6.715815
  H     -10.686976     -1.680513      4.378827
  H      -8.969378     -2.883401      1.319299
  H      -7.385744     -3.353054     -0.013383
  H      -0.503029     -7.030486      6.875772
  H       0.331288     -7.391193     10.342312
  H      -1.733652     -4.385568     11.605409
  H      -3.034305     -3.915908      9.789333
  H      -4.647225     -3.557221      8.145151
  N      -1.760746     -3.131369      4.891317
  N      -0.815042     -2.373217      5.046098
  H      -0.316538     -2.499141      5.949108
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.949639270906
  N      -2.655379     -3.028606      2.368404
  C      -1.563143     -3.734313      1.681195
  C      -1.330396     -5.084392      2.323426
  N      -2.622578     -5.549801      2.879759
  C      -3.664051     -5.692216      1.809944
  C      -5.030711     -5.695293      2.449457
  N      -5.154945     -4.562412      3.369611
  Mo     -3.268099     -3.941223      4.314157
  N      -2.463082     -5.647430      5.578187
  C      -1.776775     -6.712588      4.845938
  C      -2.470124     -6.874810      3.532404
  H      -1.823854     -7.669048      5.389677
  H      -0.707093     -6.472281      4.711573
  H      -3.473947     -7.282515      3.698481
  H      -1.926457     -7.551743      2.853372
  H      -5.790481     -5.699812      1.660040
  H      -5.190937     -6.617221      3.039243
  H      -3.612932     -4.838168      1.133650
  H      -3.461813     -6.619412      1.247953
  H      -0.636442     -3.138077      1.701115
  H      -1.825748     -3.881567      0.622174
  H      -0.613320     -5.020096      3.149606
  H      -0.950298     -5.809985      1.583463
  C      -3.075629     -1.910489      1.767548
  C      -2.560393     -1.482425      0.494550
  C      -3.048015     -0.392219     -0.190723
  C      -2.505626     -0.170180     -1.567873
  O      -1.400433     -0.559175     -1.913317
  C      -4.087834      0.424531      0.365851
  C      -4.587299      1.656126     -0.242083
  O      -4.128400      2.210349     -1.236954
  C      -4.561821      0.077481      1.620315
  C      -4.082183     -1.035368      2.338225
  C      -4.539441     -1.185505      3.660367
  O      -4.226138     -2.119137      4.450679
  C      -6.325918     -3.859548      3.317541
  C      -6.876615     -3.360412      4.529611
  C      -8.138335     -2.788690      4.628607
  C      -8.514797     -2.392676      6.007497
  O      -9.558457     -1.874957      6.373336
  C      -8.955046     -2.645540      3.462245
  C     -10.319349     -2.082907      3.449113
  O     -10.999867     -1.999431      2.427813
  C      -8.384543     -3.030612      2.252279
  C      -7.098471     -3.579928      2.125425
  C      -6.589104     -3.563156      0.749371
  O      -5.435402     -3.754809      0.370310
  C      -2.130982     -5.545459      6.871617
  C      -1.094519     -6.343905      7.467743
  C      -0.718855     -6.229761      8.788161
  C       0.346065     -7.167000      9.267124
  O       1.182381     -7.651484      8.519596
  C      -1.393751     -5.317650      9.669494
  C      -0.994220     -5.062642     11.052191
  O       0.024527     -5.479539     11.595215
  C      -2.447028     -4.587255      9.144777
  C      -2.815268     -4.652776      7.787165
  C      -3.959159     -3.939748      7.377118
  O      -4.345362     -3.789683      6.187519
  H      -1.770876     -2.039325     -0.003285
  H      -3.187055      0.341967     -2.276729
  H      -5.457379      2.101877      0.302665
  H      -5.317613      0.708208      2.098084
  H      -5.217866     -0.418689      4.068068
  H      -6.292837     -3.498803      5.437867
  H      -7.703542     -2.607944      6.749534
  H     -10.707786     -1.725113      4.423249
  H      -8.965537     -2.842786      1.344241
  H      -7.372611     -3.267766      0.009424
  H      -0.536068     -7.064247      6.873834
  H       0.310585     -7.429562     10.343627
  H      -1.708719     -4.408229     11.611943
  H      -3.001587     -3.906546      9.798136
  H      -4.604149     -3.502265      8.159974
  N      -1.752669     -3.125478      4.914119
  N      -0.791897     -2.385109      5.075508
  H      -0.322083     -2.495628      5.995792
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.949912129090
  N      -2.621474     -3.005480      2.383595
  C      -1.514580     -3.702434      1.712711
  C      -1.300439     -5.062352      2.342875
  N      -2.601215     -5.525895      2.881517
  C      -3.636849     -5.658614      1.804200
  C      -5.009573     -5.653995      2.432348
  N      -5.135587     -4.530683      3.363603
  Mo     -3.248603     -3.920908      4.324797
  N      -2.457002     -5.640490      5.578163
  C      -1.778334     -6.709612      4.845982
  C      -2.461658     -6.855782      3.526417
  H      -1.845190     -7.668998      5.382767
  H      -0.704096     -6.482469      4.726245
  H      -3.469226     -7.257965      3.682830
  H      -1.918029     -7.532135      2.846750
  H      -5.759783     -5.641755      1.634511
  H      -5.184990     -6.580941      3.010028
  H      -3.574096     -4.808790      1.123514
  H      -3.439414     -6.589157      1.245933
  H      -0.587320     -3.109085      1.760534
  H      -1.755843     -3.837010      0.647299
  H      -0.592342     -5.015491      3.177803
  H      -0.918352     -5.782443      1.598639
  C      -3.069255     -1.907916      1.765191
  C      -2.555542     -1.477815      0.492066
  C      -3.081781     -0.421049     -0.216994
  C      -2.533322     -0.197207     -1.591907
  O      -1.408835     -0.544362     -1.919881
  C      -4.160994      0.360370      0.314977
  C      -4.708451      1.557153     -0.320258
  O      -4.267843      2.111422     -1.323334
  C      -4.626301      0.020776      1.574884
  C      -4.107086     -1.057759      2.317046
  C      -4.552145     -1.190013      3.644929
  O      -4.204006     -2.091311      4.458272
  C      -6.306950     -3.829423      3.320316
  C      -6.857328     -3.344490      4.538484
  C      -8.119147     -2.774554      4.644361
  C      -8.493693     -2.391401      6.027166
  O      -9.530842     -1.863974      6.397485
  C      -8.936045     -2.617797      3.479905
  C     -10.302319     -2.060585      3.475301
  O     -10.983888     -1.965414      2.455583
  C      -8.364641     -2.984736      2.264547
  C      -7.078491     -3.531682      2.130839
  C      -6.564436     -3.491911      0.757795
  O      -5.411218     -3.688099      0.379414
  C      -2.133593     -5.550878      6.874416
  C      -1.112577     -6.367258      7.472725
  C      -0.742887     -6.266059      8.795779
  C       0.306169     -7.220084      9.274753
  O       1.141729     -7.710275      8.529724
  C      -1.410887     -5.348854      9.678457
  C      -1.018492     -5.105409     11.065326
  O      -0.014252     -5.544712     11.617585
  C      -2.450942     -4.601848      9.151341
  C      -2.812236     -4.654527      7.790635
  C      -3.941766     -3.923867      7.377780
  O      -4.320367     -3.761856      6.185921
  H      -1.734864     -2.006278      0.013593
  H      -3.230057      0.268438     -2.317654
  H      -5.599107      1.977263      0.211681
  H      -5.408310      0.630972      2.036946
  H      -5.248336     -0.431827      4.038871
  H      -6.271778     -3.491555      5.444448
  H      -7.685276     -2.622827      6.767593
  H     -10.697111     -1.730929      4.456822
  H      -8.944978     -2.784044      1.358901
  H      -7.342581     -3.176264      0.020541
  H      -0.561441     -7.092265      6.877769
  H       0.281172     -7.463608     10.355987
  H      -1.731894     -4.448561     11.623768
  H      -2.999811     -3.917232      9.805335
  H      -4.584671     -3.478190      8.157433
  N      -1.725019     -3.128272      4.933100
  N      -0.741813     -2.421104      5.107038
  H      -0.283050     -2.547854      6.030469
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.950169223456
  N      -2.589083     -2.982021      2.399832
  C      -1.463359     -3.665848      1.749339
  C      -1.268351     -5.036129      2.365882
  N      -2.578809     -5.496033      2.884168
  C      -3.604595     -5.610613      1.795706
  C      -4.984752     -5.606737      2.410441
  N      -5.115695     -4.499071      3.360030
  Mo     -3.229518     -3.897856      4.335413
  N      -2.455540     -5.632307      5.578974
  C      -1.785619     -6.706047      4.845268
  C      -2.456432     -6.832932      3.517558
  H      -1.873847     -7.668593      5.373671
  H      -0.706797     -6.493564      4.741527
  H      -3.468887     -7.227499      3.661180
  H      -1.912961     -7.508437      2.837015
  H      -5.723992     -5.575664      1.603100
  H      -5.173545     -6.542955      2.968685
  H      -3.530952     -4.755747      1.122170
  H      -3.408491     -6.536650      1.229444
  H      -0.537504     -3.074278      1.831873
  H      -1.675271     -3.786296      0.676421
  H      -0.569313     -5.007766      3.209077
  H      -0.884024     -5.749841      1.616647
  C      -3.063011     -1.906737      1.762538
  C      -2.551220     -1.477346      0.488421
  C      -3.113305     -0.456446     -0.245075
  C      -2.561609     -0.235494     -1.619280
  O      -1.418902     -0.536422     -1.929496
  C      -4.227569      0.291393      0.262920
  C      -4.819756      1.449828     -0.401928
  O      -4.400782      1.995068     -1.419028
  C      -4.682922     -0.035949      1.529782
  C      -4.127136     -1.078641      2.296117
  C      -4.556297     -1.189367      3.630672
  O      -4.174905     -2.058798      4.464022
  C      -6.288158     -3.800590      3.325312
  C      -6.838242     -3.330104      4.549550
  C      -8.101062     -2.764114      4.663381
  C      -8.473434     -2.393648      6.049962
  O      -9.508996     -1.867800      6.426709
  C      -8.919858     -2.596672      3.502119
  C     -10.288650     -2.045927      3.506625
  O     -10.970022     -1.935202      2.488353
  C      -8.348834     -2.946376      2.281309
  C      -7.061563     -3.488418      2.139624
  C      -6.547941     -3.430412      0.767414
  O      -5.395975     -3.627041      0.385203
  C      -2.137846     -5.555478      6.877504
  C      -1.132130     -6.390033      7.476019
  C      -0.767993     -6.303124      8.801686
  C       0.265317     -7.274237      9.278688
  O       1.086671     -7.784825      8.531297
  C      -1.428610     -5.382295      9.687109
  C      -1.042920     -5.153118     11.078355
  O      -0.046438     -5.605036     11.634375
  C      -2.454739     -4.617189      9.159182
  C      -2.809601     -4.655551      7.795606
  C      -3.923941     -3.903870      7.382722
  O      -4.295793     -3.726777      6.189812
  H      -1.703295     -1.978790      0.028213
  H      -3.270725      0.185454     -2.360289
  H      -5.730244      1.844440      0.115931
  H      -5.487529      0.555745      1.976789
  H      -5.264352     -0.436429      4.013759
  H      -6.249548     -3.483564      5.452703
  H      -7.666498     -2.638402      6.787900
  H     -10.685071     -1.734310      4.493458
  H      -8.930322     -2.735788      1.378754
  H      -7.324647     -3.099147      0.035455
  H      -0.588507     -7.119142      6.879170
  H       0.233242     -7.522598     10.358686
  H      -1.747775     -4.484194     11.633417
  H      -2.997426     -3.929183      9.814663
  H      -4.561881     -3.449802      8.161426
  N      -1.698805     -3.124917      4.952419
  N      -0.701579     -2.441760      5.136651
  H      -0.257111     -2.572009      6.066226
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.950391971378
  N      -2.563726     -2.968057      2.416537
  C      -1.439217     -3.644644      1.760742
  C      -1.248003     -5.024505      2.360306
  N      -2.554202     -5.488939      2.882747
  C      -3.582849     -5.607696      1.798592
  C      -4.963472     -5.585853      2.413501
  N      -5.093004     -4.468431      3.350612
  Mo     -3.201359     -3.885575      4.344634
  N      -2.445250     -5.628335      5.578535
  C      -1.765693     -6.696580      4.846692
  C      -2.426234     -6.825167      3.514513
  H      -1.853254     -7.660082      5.373603
  H      -0.687442     -6.476384      4.752150
  H      -3.438051     -7.224511      3.652519
  H      -1.876368     -7.498116      2.836835
  H      -5.699606     -5.558977      1.603221
  H      -5.158067     -6.516992      2.979076
  H      -3.501962     -4.766456      1.108785
  H      -3.399137     -6.543784      1.245145
  H      -0.511611     -3.058359      1.859519
  H      -1.643764     -3.750508      0.685542
  H      -0.541195     -5.010649      3.197465
  H      -0.872173     -5.729781      1.598786
  C      -3.064394     -1.905966      1.777338
  C      -2.576777     -1.479851      0.492048
  C      -3.169133     -0.479274     -0.245381
  C      -2.644156     -0.263853     -1.631339
  O      -1.500437     -0.545039     -1.957725
  C      -4.289596      0.254121      0.271863
  C      -4.918354      1.389912     -0.398192
  O      -4.533019      1.926724     -1.432634
  C      -4.713764     -0.061595      1.552158
  C      -4.126567     -1.084741      2.321937
  C      -4.524034     -1.181307      3.665987
  O      -4.117541     -2.034952      4.506400
  C      -6.262519     -3.769131      3.309436
  C      -6.805335     -3.275164      4.528842
  C      -8.067459     -2.707907      4.641375
  C      -8.427500     -2.307722      6.022650
  O      -9.456255     -1.767248      6.396962
  C      -8.895834     -2.564047      3.484219
  C     -10.266806     -2.019514      3.489926
  O     -10.954549     -1.923894      2.474409
  C      -8.334103     -2.935627      2.265451
  C      -7.047350     -3.478609      2.123327
  C      -6.547734     -3.449570      0.746246
  O      -5.402026     -3.661735      0.354325
  C      -2.137996     -5.561450      6.881236
  C      -1.133376     -6.395906      7.480221
  C      -0.782803     -6.321866      8.810647
  C       0.253240     -7.290329      9.285807
  O       1.070365     -7.804297      8.536252
  C      -1.459061     -5.415765      9.699359
  C      -1.093068     -5.200386     11.098519
  O      -0.099373     -5.648019     11.662386
  C      -2.483686     -4.650301      9.169154
  C      -2.823552     -4.675083      7.801066
  C      -3.934956     -3.922992      7.383624
  O      -4.292168     -3.733271      6.188331
  H      -1.725651     -1.970261      0.025310
  H      -3.372039      0.139271     -2.363996
  H      -5.826479      1.772901      0.132506
  H      -5.519258      0.523292      2.006108
  H      -5.227088     -0.426366      4.054165
  H      -6.211147     -3.411444      5.431063
  H      -7.618196     -2.547407      6.759981
  H     -10.657135     -1.692555      4.474202
  H      -8.923174     -2.744123      1.363725
  H      -7.329387     -3.124261      0.016841
  H      -0.579335     -7.114640      6.880453
  H       0.212262     -7.551597     10.362470
  H      -1.808126     -4.539792     11.650605
  H      -3.037753     -3.973245      9.826332
  H      -4.584707     -3.479408      8.158568
  N      -1.657789     -3.128306      4.948932
  N      -0.664917     -2.443455      5.138843
  H      -0.200346     -2.598589      6.053939
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.950597619607
  N      -2.549957     -2.949596      2.426896
  C      -1.404251     -3.615478      1.797389
  C      -1.228552     -5.005385      2.383841
  N      -2.542784     -5.465206      2.889089
  C      -3.562705     -5.563083      1.794906
  C      -4.946488     -5.550755      2.403132
  N      -5.077485     -4.444988      3.354455
  Mo     -3.184933     -3.867483      4.354587
  N      -2.445095     -5.622579      5.584315
  C      -1.777330     -6.696421      4.848043
  C      -2.430816     -6.808479      3.508553
  H      -1.879096     -7.660965      5.369972
  H      -0.695636     -6.490114      4.758674
  H      -3.447120     -7.200422      3.634506
  H      -1.881360     -7.479827      2.829217
  H      -5.678911     -5.515412      1.590444
  H      -5.141724     -6.490546      2.953989
  H      -3.476368     -4.706055      1.124740
  H      -3.376350     -6.487383      1.223207
  H      -0.480300     -3.030301      1.934695
  H      -1.571768     -3.707963      0.715386
  H      -0.527388     -5.005426      3.226021
  H      -0.850786     -5.704553      1.617482
  C      -3.067092     -1.905796      1.771837
  C      -2.579488     -1.477756      0.487067
  C      -3.200806     -0.509450     -0.268632
  C      -2.670388     -0.295713     -1.652661
  O      -1.512259     -0.533834     -1.960908
  C      -4.350399      0.192490      0.229787
  C      -5.016721      1.291844     -0.464327
  O      -4.647168      1.821449     -1.508081
  C      -4.767443     -0.112288      1.515145
  C      -4.149826     -1.103286      2.302692
  C      -4.528964     -1.181514      3.653621
  O      -4.091535     -2.008577      4.504493
  C      -6.246907     -3.745199      3.314253
  C      -6.796080     -3.264609      4.536508
  C      -8.059427     -2.700025      4.649806
  C      -8.426649     -2.316190      6.033859
  O      -9.458873     -1.783431      6.409510
  C      -8.881989     -2.543386      3.490434
  C     -10.254244     -2.001045      3.494844
  O     -10.935046     -1.891877      2.476264
  C      -8.312645     -2.897433      2.270006
  C      -7.024377     -3.437389      2.127549
  C      -6.518058     -3.384281      0.752772
  O      -5.369103     -3.579942      0.361448
  C      -2.137447     -5.566776      6.888161
  C      -1.143447     -6.415648      7.484725
  C      -0.795752     -6.353206      8.816526
  C       0.227653     -7.336786      9.289025
  O       1.036758     -7.860426      8.537887
  C      -1.463546     -5.444596      9.708531
  C      -1.100213     -5.241928     11.110813
  O      -0.113772     -5.703089     11.676077
  C      -2.476182     -4.662389      9.180484
  C      -2.812933     -4.674821      7.811009
  C      -3.909520     -3.898432      7.397728
  O      -4.263358     -3.695133      6.203918
  H      -1.705240     -1.941573      0.036736
  H      -3.406450      0.062930     -2.400137
  H      -5.939700      1.651497      0.057086
  H      -5.590109      0.457017      1.957907
  H      -5.238286     -0.429385      4.036462
  H      -6.205869     -3.408935      5.440351
  H      -7.620040     -2.562835      6.771913
  H     -10.650457     -1.686467      4.480801
  H      -8.896100     -2.693369      1.367405
  H      -7.299358     -3.052454      0.025709
  H      -0.595839     -7.138097      6.883542
  H       0.178484     -7.605351     10.363574
  H      -1.810068     -4.576342     11.663904
  H      -3.023034     -3.981524      9.839767
  H      -4.549650     -3.446440      8.175818
  N      -1.635927     -3.125905      4.960794
  N      -0.633124     -2.461018      5.156229
  H      -0.162364     -2.646888      6.062759
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.950754175665
  N      -2.547961     -2.941933      2.431595
  C      -1.391536     -3.597020      1.810719
  C      -1.215392     -4.991928      2.386535
  N      -2.529189     -5.452356      2.889699
  C      -3.547148     -5.545508      1.793033
  C      -4.931979     -5.539640      2.398699
  N      -5.066492     -4.436695      3.352816
  Mo     -3.175075     -3.860828      4.356843
  N      -2.446249     -5.620555      5.586196
  C      -1.771970     -6.690377      4.848105
  C      -2.418574     -6.798089      3.505006
  H      -1.872486     -7.657015      5.365902
  H      -0.690415     -6.481911      4.761846
  H      -3.434534     -7.192283      3.623943
  H      -1.864402     -7.465589      2.825586
  H      -5.663880     -5.505187      1.585409
  H      -5.125385     -6.480911      2.947060
  H      -3.461349     -4.682691      1.130241
  H      -3.355866     -6.465003      1.215042
  H      -0.473971     -3.006102      1.965748
  H      -1.543406     -3.681867      0.725945
  H      -0.512836     -4.996587      3.227408
  H      -0.839871     -5.687358      1.615777
  C      -3.072159     -1.905225      1.771768
  C      -2.593647     -1.482224      0.482308
  C      -3.227998     -0.525779     -0.277463
  C      -2.706169     -0.320495     -1.665637
  O      -1.547977     -0.553467     -1.976674
  C      -4.380051      0.171354      0.222128
  C      -5.060943      1.258450     -0.478200
  O      -4.702787      1.781216     -1.529391
  C      -4.785928     -0.124340      1.512999
  C      -4.155781     -1.104644      2.303837
  C      -4.519313     -1.173582      3.660019
  O      -4.068429     -1.994302      4.509701
  C      -6.237038     -3.738559      3.312053
  C      -6.782940     -3.252643      4.533786
  C      -8.044510     -2.684617      4.648101
  C      -8.407309     -2.293773      6.031774
  O      -9.437456     -1.756372      6.406676
  C      -8.869468     -2.530090      3.489736
  C     -10.240085     -1.983340      3.494360
  O     -10.922116     -1.875109      2.476502
  C      -8.303643     -2.891997      2.270194
  C      -7.017106     -3.436211      2.126249
  C      -6.516975     -3.391690      0.748393
  O      -5.369392     -3.587853      0.352580
  C      -2.142129     -5.570035      6.891321
  C      -1.151791     -6.423755      7.487680
  C      -0.809167     -6.369080      8.821192
  C       0.209941     -7.358326      9.293191
  O       1.022937     -7.877152      8.542982
  C      -1.477198     -5.463438      9.715020
  C      -1.119238     -5.269713     11.120241
  O      -0.138495     -5.739740     11.688046
  C      -2.484641     -4.674709      9.186614
  C      -2.816274     -4.679365      7.816257
  C      -3.907626     -3.894009      7.402942
  O      -4.255945     -3.684456      6.208918
  H      -1.716910     -1.940888      0.031368
  H      -3.448514      0.025897     -2.412643
  H      -5.981032      1.617457      0.048549
  H      -5.608902      0.443508      1.957256
  H      -5.225114     -0.419938      4.046267
  H      -6.191108     -3.394752      5.436939
  H      -7.598259     -2.535593      6.768556
  H     -10.633747     -1.664629      4.480028
  H      -8.889049     -2.690873      1.368044
  H      -7.302722     -3.067030      0.022942
  H      -0.603078     -7.145174      6.886177
  H       0.157263     -7.630771     10.366547
  H      -1.830458     -4.606322     11.674276
  H      -3.031485     -3.994532      9.846751
  H      -4.546988     -3.441910      8.181603
  N      -1.623129     -3.128000      4.962101
  N      -0.619004     -2.464763      5.158949
  H      -0.146539     -2.659209      6.063268
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.950938669246
  N      -2.547047     -2.932422      2.440436
  C      -1.377114     -3.570637      1.826331
  C      -1.194865     -4.974754      2.382604
  N      -2.503403     -5.441268      2.891409
  C      -3.524096     -5.538355      1.797188
  C      -4.905868     -5.533961      2.405662
  N      -5.041951     -4.423330      3.348661
  Mo     -3.149576     -3.854700      4.363128
  N      -2.439097     -5.620988      5.590923
  C      -1.743893     -6.676019      4.850385
  C      -2.383210     -6.787136      3.504312
  H      -1.830422     -7.646735      5.362430
  H      -0.665484     -6.451527      4.766470
  H      -3.395045     -7.193199      3.615068
  H      -1.816915     -7.446049      2.826169
  H      -5.642032     -5.512406      1.595901
  H      -5.092378     -6.469246      2.966206
  H      -3.439688     -4.676427      1.133513
  H      -3.329374     -6.458657      1.221266
  H      -0.469807     -2.970487      2.003875
  H      -1.512288     -3.641546      0.738903
  H      -0.484523     -4.987773      3.216641
  H      -0.827057     -5.661702      1.600790
  C      -3.090322     -1.907750      1.777303
  C      -2.640755     -1.492470      0.475072
  C      -3.303445     -0.553618     -0.282881
  C      -2.810918     -0.359677     -1.683444
  O      -1.657363     -0.588315     -2.014999
  C      -4.453583      0.135097      0.231733
  C      -5.163745      1.204760     -0.468483
  O      -4.834742      1.718436     -1.533595
  C      -4.829767     -0.148234      1.533980
  C      -4.173023     -1.112471      2.322643
  C      -4.503210     -1.168586      3.688896
  O      -4.024868     -1.979836      4.532858
  C      -6.209939     -3.721471      3.298673
  C      -6.749865     -3.213161      4.514112
  C      -8.005109     -2.630955      4.622368
  C      -8.360163     -2.214120      6.001108
  O      -9.383091     -1.657797      6.368477
  C      -8.831258     -2.485492      3.462809
  C     -10.195497     -1.923455      3.460445
  O     -10.877284     -1.821355      2.441533
  C      -8.271234     -2.874397      2.249217
  C      -6.990194     -3.432853      2.110054
  C      -6.494509     -3.409942      0.729964
  O      -5.347912     -3.612107      0.333960
  C      -2.145886     -5.579667      6.899301
  C      -1.156964     -6.435072      7.496253
  C      -0.828512     -6.395439      8.834078
  C       0.190246     -7.387119      9.304712
  O       1.016715     -7.887936      8.556789
  C      -1.507572     -5.503232      9.731725
  C      -1.165846     -5.325715     11.143313
  O      -0.192764     -5.803946     11.717574
  C      -2.510507     -4.709799      9.200690
  C      -2.827446     -4.700005      7.827950
  C      -3.912478     -3.906533      7.410768
  O      -4.245123     -3.684213      6.215295
  H      -1.766291     -1.943598      0.012336
  H      -3.570766     -0.027098     -2.418952
  H      -6.074202      1.561638      0.075822
  H      -5.649507      0.416172      1.988803
  H      -5.202144     -0.414440      4.086074
  H      -6.158729     -3.348448      5.418493
  H      -7.550537     -2.448457      6.739363
  H     -10.584102     -1.585583      4.441732
  H      -8.856852     -2.682040      1.345022
  H      -7.282954     -3.098488      0.001969
  H      -0.597309     -7.147014      6.893492
  H       0.131718     -7.669206     10.375078
  H      -1.885713     -4.671468     11.696985
  H      -3.065066     -4.036784      9.861936
  H      -4.558471     -3.461107      8.187859
  N      -1.589698     -3.136938      4.957822
  N      -0.584815     -2.470425      5.156388
  H      -0.109079     -2.672968      6.057591
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951003598777
  N      -2.540527     -2.923802      2.441802
  C      -1.361778     -3.552587      1.834415
  C      -1.180885     -4.962241      2.379112
  N      -2.487718     -5.430343      2.890646
  C      -3.509261     -5.527741      1.796662
  C      -4.889821     -5.523991      2.407460
  N      -5.026991     -4.409933      3.346479
  Mo     -3.133075     -3.845832      4.364827
  N      -2.437253     -5.619168      5.593272
  C      -1.732572     -6.666342      4.850700
  C      -2.365360     -6.776842      3.502088
  H      -1.815378     -7.640018      5.357786
  H      -0.655058     -6.435520      4.771897
  H      -3.375974     -7.187681      3.607063
  H      -1.792918     -7.431940      2.825340
  H      -5.628962     -5.508788      1.600222
  H      -5.071777     -6.456606      2.974216
  H      -3.425030     -4.665614      1.133271
  H      -3.313404     -6.447784      1.220771
  H      -0.459653     -2.950120      2.028371
  H      -1.484353     -3.613195      0.745187
  H      -0.466167     -4.983845      3.209223
  H      -0.819234     -5.644020      1.590073
  C      -3.095118     -1.907389      1.775000
  C      -2.660251     -1.496715      0.466592
  C      -3.338432     -0.568584     -0.291193
  C      -2.863132     -0.382872     -1.699008
  O      -1.711972     -0.606743     -2.041918
  C      -4.488257      0.114940      0.230011
  C      -5.213634      1.174233     -0.470689
  O      -4.899967      1.682187     -1.543047
  C      -4.848587     -0.160553      1.538352
  C      -4.177274     -1.114795      2.326510
  C      -4.488256     -1.160945      3.697616
  O      -3.994617     -1.965017      4.539575
  C      -6.193941     -3.706809      3.294285
  C      -6.729666     -3.189269      4.507859
  C      -7.983725     -2.604617      4.616002
  C      -8.333006     -2.176099      5.992535
  O      -9.354917     -1.617650      6.359560
  C      -8.814406     -2.468212      3.458513
  C     -10.177002     -1.902906      3.456456
  O     -10.863680     -1.810811      2.439754
  C      -8.260354     -2.870578      2.246449
  C      -6.980309     -3.430933      2.106590
  C      -6.493104     -3.424719      0.723347
  O      -5.348588     -3.631205      0.323495
  C      -2.150160     -5.583867      6.903383
  C      -1.162542     -6.440836      7.500829
  C      -0.844103     -6.411385      8.841329
  C       0.173901     -7.404458      9.310651
  O       1.008892     -7.894234      8.564789
  C      -1.531031     -5.527905      9.741657
  C      -1.200297     -5.361767     11.156936
  O      -0.231532     -5.844710     11.734766
  C      -2.530122     -4.730375      9.208917
  C      -2.836613     -4.710346      7.834170
  C      -3.913219     -3.907134      7.413808
  O      -4.233069     -3.672149      6.217680
  H      -1.787639     -1.945034     -0.002274
  H      -3.633345     -0.060930     -2.428317
  H      -6.121604      1.527611      0.079978
  H      -5.666963      0.402007      1.997867
  H      -5.182179     -0.404874      4.099595
  H      -6.135247     -3.317926      5.411146
  H      -7.520344     -2.404030      6.729429
  H     -10.560867     -1.555382      4.436229
  H      -8.850637     -2.687768      1.343319
  H      -7.286208     -3.123875     -0.003896
  H      -0.595645     -7.145708      6.896785
  H       0.108610     -7.695856     10.378081
  H      -1.924031     -4.711238     11.709848
  H      -3.088856     -4.061582      9.870866
  H      -4.562368     -3.463340      8.189332
  N      -1.567024     -3.140498      4.955676
  N      -0.557550     -2.480874      5.157664
  H      -0.090447     -2.685547      6.062561
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951081913997
  N      -2.536983     -2.914878      2.439361
  C      -1.351411     -3.532740      1.833583
  C      -1.166388     -4.946298      2.367291
  N      -2.467120     -5.419401      2.889449
  C      -3.493434     -5.524851      1.799155
  C      -4.871044     -5.520776      2.416571
  N      -5.009021     -4.399041      3.346676
  Mo     -3.113531     -3.836784      4.365377
  N      -2.430462     -5.617149      5.597337
  C      -1.708352     -6.649944      4.852490
  C      -2.333734     -6.764760      3.501886
  H      -1.780478     -7.627756      5.353594
  H      -0.633429     -6.404469      4.780472
  H      -3.340400     -7.186455      3.602549
  H      -1.751792     -7.413584      2.827186
  H      -5.616129     -5.517105      1.614821
  H      -5.044388     -6.447749      2.995335
  H      -3.412724     -4.666011      1.130840
  H      -3.296533     -6.447393      1.227933
  H      -0.455124     -2.926070      2.039466
  H      -1.466932     -3.583690      0.743439
  H      -0.442575     -4.974971      3.189412
  H      -0.814600     -5.622855      1.569493
  C      -3.106229     -1.907770      1.770343
  C      -2.694614     -1.507431      0.452008
  C      -3.388811     -0.588122     -0.302273
  C      -2.940892     -0.417424     -1.721101
  O      -1.797232     -0.647197     -2.084105
  C      -4.530623      0.097436      0.232182
  C      -5.268770      1.150523     -0.464402
  O      -4.973033      1.651529     -1.544978
  C      -4.869259     -0.168498      1.548408
  C      -4.183249     -1.115264      2.332626
  C      -4.470277     -1.150832      3.709044
  O      -3.962137     -1.950173      4.546476
  C      -6.173635     -3.693205      3.290227
  C      -6.705022     -3.163144      4.500495
  C      -7.956826     -2.573245      4.606070
  C      -8.301694     -2.132190      5.979417
  O      -9.322316     -1.570266      6.344808
  C      -8.790016     -2.445283      3.449454
  C     -10.148954     -1.872259      3.445246
  O     -10.838726     -1.788413      2.429757
  C      -8.241000     -2.862662      2.239884
  C      -6.962961     -3.427697      2.101833
  C      -6.479509     -3.434825      0.717304
  O      -5.334886     -3.641929      0.317535
  C      -2.152612     -5.588501      6.909501
  C      -1.165565     -6.445473      7.508715
  C      -0.862468     -6.429311      8.852874
  C       0.155791     -7.422085      9.321584
  O       1.003977     -7.895815      8.580106
  C      -1.563761     -5.559430      9.755946
  C      -1.250157     -5.408487     11.176240
  O      -0.286692     -5.895648     11.759761
  C      -2.558729     -4.758566      9.219858
  C      -2.849401     -4.724964      7.842097
  C      -3.914923     -3.910490      7.416032
  O      -4.217142     -3.659275      6.218948
  H      -1.831512     -1.960645     -0.029697
  H      -3.724825     -0.102552     -2.438696
  H      -6.170182      1.504684      0.096532
  H      -5.681541      0.395781      2.016526
  H      -5.155277     -0.390780      4.118471
  H      -6.108518     -3.285792      5.403363
  H      -7.487904     -2.356056      6.716434
  H     -10.527756     -1.511512      4.422205
  H      -8.833811     -2.687204      1.336982
  H      -7.274897     -3.143870     -0.011376
  H      -0.587208     -7.139694      6.903340
  H       0.078423     -7.728871     10.383903
  H      -1.980983     -4.764528     11.727465
  H      -3.125412     -4.097025      9.882282
  H      -4.570019     -3.469278      8.188275
  N      -1.540447     -3.144071      4.951366
  N      -0.524097     -2.495100      5.157030
  H      -0.072683     -2.696394      6.070292
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951186718648
  N      -2.524826     -2.897033      2.432249
  C      -1.327484     -3.500729      1.834747
  C      -1.141767     -4.919783      2.356118
  N      -2.437882     -5.397548      2.886675
  C      -3.469451     -5.511053      1.800906
  C      -4.843627     -5.507063      2.427529
  N      -4.982490     -4.378045      3.349418
  Mo     -3.083307     -3.817612      4.364627
  N      -2.417169     -5.609560      5.600559
  C      -1.677172     -6.625707      4.851793
  C      -2.293232     -6.742560      3.497709
  H      -1.739467     -7.608963      5.343822
  H      -0.604947     -6.364809      4.790509
  H      -3.295909     -7.175523      3.592317
  H      -1.701182     -7.383861      2.824785
  H      -5.596099     -5.514680      1.632833
  H      -5.005745     -6.428721      3.017907
  H      -3.392665     -4.656613      1.126346
  H      -3.273092     -6.436823      1.235252
  H      -0.438593     -2.890521      2.060331
  H      -1.428323     -3.540095      0.743335
  H      -0.410350     -4.959409      3.171301
  H      -0.799847     -5.590243      1.549020
  C      -3.116564     -1.906497      1.756329
  C      -2.732592     -1.517828      0.426728
  C      -3.450163     -0.614905     -0.325878
  C      -3.034083     -0.459938     -1.756539
  O      -1.896906     -0.685285     -2.141708
  C      -4.588123      0.066410      0.220658
  C      -5.346097      1.106092     -0.473965
  O      -5.071281      1.599437     -1.563402
  C      -4.900872     -0.187246      1.545958
  C      -4.191912     -1.118340      2.328167
  C      -4.448306     -1.136266      3.710836
  O      -3.917665     -1.922836      4.545715
  C      -6.145472     -3.671047      3.291015
  C      -6.670346     -3.128487      4.498951
  C      -7.920996     -2.536234      4.605175
  C      -8.258169     -2.082722      5.975890
  O      -9.277193     -1.519164      6.343031
  C      -8.760574     -2.420035      3.452280
  C     -10.117274     -1.842782      3.449857
  O     -10.814352     -1.771211      2.438343
  C      -8.220182     -2.852986      2.244007
  C      -6.943543     -3.420250      2.104454
  C      -6.470623     -3.447145      0.717031
  O      -5.328687     -3.659550      0.312699
  C      -2.154512     -5.592693      6.916031
  C      -1.173063     -6.453761      7.519669
  C      -0.894543     -6.458320      8.868996
  C       0.118159     -7.455205      9.339268
  O       0.982339     -7.913156      8.606378
  C      -1.614885     -5.604948      9.773763
  C      -1.328414     -5.477431     11.201427
  O      -0.376645     -5.975222     11.795313
  C      -2.598765     -4.794590      9.231497
  C      -2.864300     -4.739624      7.849201
  C      -3.907028     -3.901731      7.414900
  O      -4.182168     -3.625768      6.216698
  H      -1.877053     -1.971339     -0.067769
  H      -3.835792     -0.160719     -2.461094
  H      -6.243391      1.456546      0.095910
  H      -5.709623      0.375521      2.021795
  H      -5.124352     -0.371616      4.126554
  H      -6.068645     -3.243012      5.399389
  H      -7.440476     -2.300806      6.710503
  H     -10.488648     -1.468622      4.424580
  H      -8.819562     -2.688369      1.343524
  H      -7.270979     -3.167231     -0.010419
  H      -0.580727     -7.135435      6.913826
  H       0.020615     -7.782235     10.393923
  H      -2.068777     -4.841322     11.748991
  H      -3.174835     -4.140908      9.893504
  H      -4.567727     -3.457896      8.180969
  N      -1.500714     -3.145372      4.948205
  N      -0.468290     -2.524355      5.161232
  H      -0.038183     -2.728633      6.083847
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951327947804
  N      -2.516264     -2.879167      2.416980
  C      -1.313008     -3.470479      1.819847
  C      -1.119616     -4.891284      2.334518
  N      -2.406489     -5.375505      2.882255
  C      -3.448303     -5.504610      1.807197
  C      -4.815721     -5.501541      2.449994
  N      -4.955278     -4.360440      3.357436
  Mo     -3.051438     -3.796555      4.359955
  N      -2.396288     -5.598414      5.602977
  C      -1.630196     -6.591246      4.850738
  C      -2.239901     -6.717690      3.494966
  H      -1.671609     -7.579478      5.335170
  H      -0.563899     -6.304401      4.797575
  H      -3.235232     -7.167900      3.588749
  H      -1.636469     -7.349633      2.823602
  H      -5.579287     -5.527562      1.666526
  H      -4.959391     -6.415076      3.057275
  H      -3.381308     -4.657620      1.122020
  H      -3.253934     -6.435762      1.250202
  H      -0.430410     -2.855109      2.055354
  H      -1.407580     -3.503618      0.728188
  H      -0.376630     -4.935399      3.139168
  H      -0.789340     -5.558742      1.520175
  C      -3.128914     -1.903270      1.737015
  C      -2.780021     -1.535769      0.392493
  C      -3.513458     -0.640460     -0.353757
  C      -3.138786     -0.510253     -1.798199
  O      -2.014967     -0.747561     -2.213350
  C      -4.633603      0.053763      0.212123
  C      -5.400036      1.091275     -0.475537
  O      -5.142989      1.574688     -1.573648
  C      -4.916373     -0.184672      1.547119
  C      -4.191839     -1.109465      2.322508
  C      -4.415380     -1.111436      3.710808
  O      -3.872452     -1.894446      4.540416
  C      -6.118239     -3.655424      3.296734
  C      -6.634804     -3.094960      4.500526
  C      -7.885304     -2.502513      4.607407
  C      -8.213395     -2.032361      5.974379
  O      -9.231962     -1.469503      6.343603
  C      -8.733619     -2.404527      3.459641
  C     -10.089137     -1.825129      3.458888
  O     -10.795408     -1.770969      2.452675
  C      -8.203103     -2.856277      2.253645
  C      -6.927079     -3.424072      2.112627
  C      -6.466119     -3.472577      0.722013
  O      -5.326731     -3.686819      0.311243
  C      -2.153928     -5.594558      6.922086
  C      -1.177011     -6.456742      7.532292
  C      -0.931145     -6.486139      8.887424
  C       0.077216     -7.484602      9.362020
  O       0.964535     -7.919604      8.643018
  C      -1.679869     -5.655840      9.791362
  C      -1.429359     -5.556261     11.227550
  O      -0.490258     -6.062151     11.834724
  C      -2.651770     -4.837016      9.240580
  C      -2.884313     -4.756366      7.853425
  C      -3.900448     -3.892896      7.409015
  O      -4.141212     -3.588592      6.210086
  H      -1.944425     -2.004477     -0.121589
  H      -3.959532     -0.218146     -2.483620
  H      -6.285558      1.450345      0.107264
  H      -5.712318      0.386087      2.034777
  H      -5.074558     -0.336876      4.135250
  H      -6.026071     -3.196511      5.397699
  H      -7.389069     -2.238415      6.705256
  H     -10.450877     -1.431363      4.429500
  H      -8.810488     -2.705819      1.356155
  H      -7.273422     -3.207809     -0.003413
  H      -0.564354     -7.120751      6.927037
  H      -0.047728     -7.838748     10.405047
  H      -2.185061     -4.933564     11.769572
  H      -3.242870     -4.195126      9.900840
  H      -4.569188     -3.445992      8.166306
  N      -1.460046     -3.142513      4.940780
  N      -0.410378     -2.554239      5.160507
  H      -0.002770     -2.759372      6.093142
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951493324805
  N      -2.499017     -2.854968      2.405520
  C      -1.288906     -3.432596      1.811694
  C      -1.088936     -4.855928      2.320219
  N      -2.369586     -5.346452      2.878319
  C      -3.419590     -5.485757      1.812933
  C      -4.782144     -5.484537      2.468325
  N      -4.923130     -4.336205      3.366366
  Mo     -3.015088     -3.769790      4.356423
  N      -2.368350     -5.581889      5.602328
  C      -1.580176     -6.554650      4.847532
  C      -2.184228     -6.687271      3.489439
  H      -1.604128     -7.546752      5.324887
  H      -0.519593     -6.245648      4.801891
  H      -3.172998     -7.152140      3.582269
  H      -1.571583     -7.310288      2.818427
  H      -5.552271     -5.522977      1.692089
  H      -4.912055     -6.394123      3.084314
  H      -3.360371     -4.644613      1.119751
  H      -3.228921     -6.420792      1.261296
  H      -0.412999     -2.812426      2.059712
  H      -1.372805     -3.460743      0.719592
  H      -0.338618     -4.902645      3.117884
  H      -0.764710     -5.520645      1.501262
  C      -3.138169     -1.900185      1.718759
  C      -2.824547     -1.554413      0.359901
  C      -3.581933     -0.678017     -0.384529
  C      -3.244270     -0.570196     -1.839797
  O      -2.128215     -0.801076     -2.278897
  C      -4.694760      0.017483      0.195148
  C      -5.482553      1.038622     -0.492433
  O      -5.248513      1.508104     -1.601682
  C      -4.946015     -0.201562      1.539805
  C      -4.196120     -1.107713      2.313237
  C      -4.385169     -1.087933      3.707075
  O      -3.823466     -1.858722      4.535111
  C      -6.087581     -3.635253      3.305466
  C      -6.594339     -3.058196      4.506179
  C      -7.843919     -2.464884      4.616681
  C      -8.159931     -1.977737      5.980590
  O      -9.175271     -1.411091      6.352582
  C      -8.702245     -2.381985      3.475589
  C     -10.057802     -1.802545      3.479478
  O     -10.772964     -1.760477      2.479083
  C      -8.182256     -2.848420      2.270676
  C      -6.907417     -3.417771      2.125321
  C      -6.459885     -3.482470      0.731379
  O      -5.325122     -3.701761      0.310817
  C      -2.151349     -5.596028      6.925463
  C      -1.184714     -6.464245      7.543554
  C      -0.975976     -6.522141      8.903950
  C       0.022594     -7.526975      9.384905
  O       0.930180     -7.945477      8.681685
  C      -1.752698     -5.713350      9.803971
  C      -1.543306     -5.644476     11.248713
  O      -0.621641     -6.162307     11.872101
  C      -2.707323     -4.881201      9.243887
  C      -2.902327     -4.771310      7.852575
  C      -3.888028     -3.878967      7.399622
  O      -4.092696     -3.546263      6.200753
  H      -2.000467     -2.028198     -0.168252
  H      -4.085525     -0.300940     -2.509688
  H      -6.360090      1.399530      0.101076
  H      -5.736096      0.370581      2.035304
  H      -5.031169     -0.304588      4.136036
  H      -5.977645     -3.147874      5.399046
  H      -7.328511     -2.174067      6.706256
  H     -10.410619     -1.395269      4.447859
  H      -8.797545     -2.708489      1.376915
  H      -7.274289     -3.226013      0.010850
  H      -0.552595     -7.112151      6.940723
  H      -0.130865     -7.904677     10.415851
  H      -2.314884     -5.033946     11.782305
  H      -3.313535     -4.250180      9.900984
  H      -4.562878     -3.425969      8.147553
  N      -1.415899     -3.135160      4.937444
  N      -0.348550     -2.584404      5.164560
  H       0.043526     -2.797436      6.102318
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951677037038
  N      -2.483017     -2.830677      2.391365
  C      -1.272902     -3.398953      1.793712
  C      -1.062073     -4.822368      2.300316
  N      -2.334201     -5.318690      2.873759
  C      -3.396385     -5.468792      1.824144
  C      -4.750654     -5.469968      2.497067
  N      -4.891607     -4.311342      3.380805
  Mo     -2.976953     -3.740507      4.351559
  N      -2.334006     -5.560116      5.598878
  C      -1.520961     -6.511104      4.842828
  C      -2.125576     -6.656169      3.485204
  H      -1.519103     -7.504425      5.317056
  H      -0.469004     -6.174017      4.796606
  H      -3.106103     -7.137263      3.583006
  H      -1.505508     -7.270546      2.813321
  H      -5.528946     -5.526220      1.730108
  H      -4.863146     -6.374107      3.124269
  H      -3.348801     -4.633317      1.123476
  H      -3.212262     -6.407465      1.276106
  H      -0.401221     -2.773838      2.045155
  H      -1.352670     -3.426255      0.701544
  H      -0.302658     -4.864168      3.089407
  H      -0.743013     -5.487535      1.479799
  C      -3.144179     -1.893839      1.700682
  C      -2.867581     -1.575595      0.326953
  C      -3.642845     -0.712381     -0.413553
  C      -3.346030     -0.633712     -1.878885
  O      -2.240700     -0.866157     -2.343557
  C      -4.739566     -0.003917      0.182702
  C      -5.542168      1.005926     -0.504796
  O      -5.329784      1.455656     -1.626608
  C      -4.957295     -0.199103      1.536501
  C      -4.188589     -1.093376      2.305604
  C      -4.342045     -1.054021      3.704072
  O      -3.770758     -1.820771      4.529228
  C      -6.060003     -3.618298      3.319063
  C      -6.555758     -3.018184      4.513605
  C      -7.806329     -2.428378      4.627896
  C      -8.107532     -1.914638      5.985964
  O      -9.121339     -1.346403      6.359434
  C      -8.678899     -2.372027      3.496016
  C     -10.038011     -1.800283      3.504486
  O     -10.764866     -1.780978      2.511982
  C      -8.170219     -2.858588      2.294611
  C      -6.894460     -3.425131      2.144592
  C      -6.464506     -3.511847      0.746292
  O      -5.335196     -3.733183      0.312108
  C      -2.146970     -5.595215      6.926132
  C      -1.189203     -6.466707      7.553014
  C      -1.023244     -6.556766      8.917700
  C      -0.031478     -7.564926      9.406582
  O       0.901349     -7.959479      8.722942
  C      -1.834682     -5.775644      9.810753
  C      -1.672863     -5.740985     11.263511
  O      -0.770025     -6.269546     11.904803
  C      -2.771857     -4.930897      9.241003
  C      -2.923413     -4.787973      7.847059
  C      -3.877339     -3.866415      7.386655
  O      -4.040669     -3.503828      6.189338
  H      -2.060938     -2.062677     -0.216140
  H      -4.207707     -0.385221     -2.530794
  H      -6.405240      1.379510      0.101598
  H      -5.735102      0.381691      2.041384
  H      -4.967205     -0.256837      4.138709
  H      -5.928819     -3.087082      5.400961
  H      -7.264279     -2.088639      6.703651
  H     -10.381079     -1.374209      4.468334
  H      -8.796091     -2.737910      1.405314
  H      -7.290076     -3.271283      0.032949
  H      -0.531444     -7.093083      6.954673
  H      -0.214875     -7.968791     10.422576
  H      -2.465129     -5.147532     11.786101
  H      -3.397821     -4.314162      9.893323
  H      -4.559777     -3.408620      8.124201
  N      -1.370344     -3.122339      4.928437
  N      -0.287681     -2.605500      5.158872
  H       0.095846     -2.825890      6.098806
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.951843747347
  N      -2.465193     -2.807673      2.385266
  C      -1.250296     -3.363273      1.788487
  C      -1.031911     -4.789882      2.286704
  N      -2.297245     -5.292004      2.870618
  C      -3.368380     -5.447913      1.832108
  C      -4.717112     -5.451713      2.517084
  N      -4.858911     -4.285900      3.390712
  Mo     -2.938852     -3.713917      4.349427
  N      -2.304486     -5.540853      5.595605
  C      -1.470465     -6.473927      4.839656
  C      -2.072461     -6.627385      3.481048
  H      -1.449195     -7.468075      5.310646
  H      -0.425700     -6.115223      4.794166
  H      -3.046430     -7.121472      3.579335
  H      -1.444683     -7.233713      2.809073
  H      -5.500333     -5.521978      1.756336
  H      -4.817829     -6.351649      3.152409
  H      -3.329175     -4.614797      1.128244
  H      -3.187879     -6.387651      1.284379
  H      -0.384747     -2.734078      2.051119
  H      -1.320003     -3.383385      0.695789
  H      -0.264787     -4.830890      3.068208
  H      -0.718046     -5.452279      1.462128
  C      -3.151109     -1.891881      1.690280
  C      -2.909106     -1.596149      0.304919
  C      -3.710897     -0.755360     -0.432811
  C      -3.450252     -0.702309     -1.905927
  O      -2.351750     -0.924457     -2.391731
  C      -4.800807     -0.046834      0.176629
  C      -5.629527      0.941139     -0.512307
  O      -5.445686      1.370169     -1.647218
  C      -4.984859     -0.217944      1.538403
  C      -4.189778     -1.091329      2.304588
  C      -4.306342     -1.028980      3.706627
  O      -3.715506     -1.783913      4.528855
  C      -6.029112     -3.596728      3.327158
  C      -6.514123     -2.975806      4.515849
  C      -7.763236     -2.384112      4.632678
  C      -8.050368     -1.845148      5.984374
  O      -9.060686     -1.270359      6.357190
  C      -8.647126     -2.347045      3.508588
  C     -10.007088     -1.777210      3.520378
  O     -10.742764     -1.773753      2.534217
  C      -8.148743     -2.852741      2.311004
  C      -6.874078     -3.421393      2.157436
  C      -6.458161     -3.526231      0.756128
  O      -5.333257     -3.750537      0.312059
  C      -2.144787     -5.596016      6.925732
  C      -1.196872     -6.472657      7.560330
  C      -1.069197     -6.592125      8.926998
  C      -0.084351     -7.604724      9.421833
  O       0.869226     -7.978928      8.755517
  C      -1.909728     -5.834758      9.813156
  C      -1.791314     -5.831888     11.270932
  O      -0.907512     -6.373208     11.927801
  C      -2.830174     -4.977010      9.235735
  C      -2.942920     -4.804516      7.841345
  C      -3.869108     -3.857750      7.376419
  O      -3.995964     -3.468974      6.182346
  H      -2.111119     -2.085625     -0.248821
  H      -4.331736     -0.484066     -2.542074
  H      -6.482346      1.318366      0.106007
  H      -5.756222      0.364814      2.050938
  H      -4.916353     -0.221803      4.144558
  H      -5.878967     -3.028808      5.398454
  H      -7.198966     -2.004165      6.695884
  H     -10.341978     -1.336806      4.480716
  H      -8.782462     -2.746471      1.425334
  H      -7.292197     -3.297775      0.048685
  H      -0.516871     -7.080678      6.967875
  H      -0.292012     -8.029779     10.424333
  H      -2.600325     -5.251043     11.782014
  H      -3.472907     -4.372268      9.883038
  H      -4.557845     -3.397387      8.106173
  N      -1.325276     -3.111372      4.920466
  N      -0.232316     -2.617867      5.153045
  H       0.143495     -2.840197      6.095654
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952050862185
  N      -2.447292     -2.783726      2.379652
  C      -1.231930     -3.329800      1.778904
  C      -1.004638     -4.758619      2.268226
  N      -2.260951     -5.265848      2.867078
  C      -3.344839     -5.426259      1.844638
  C      -4.685120     -5.435187      2.544846
  N      -4.826342     -4.261273      3.406214
  Mo     -2.898829     -3.682363      4.346482
  N      -2.269289     -5.511419      5.588576
  C      -1.415898     -6.430291      4.835702
  C      -2.020207     -6.597002      3.479024
  H      -1.372479     -7.421991      5.308346
  H      -0.379686     -6.049510      4.782130
  H      -2.987418     -7.103039      3.581665
  H      -1.386645     -7.196826      2.806454
  H      -5.473553     -5.523825      1.791106
  H      -4.773611     -6.329918      3.189776
  H      -3.318480     -4.592281      1.141657
  H      -3.168091     -6.364266      1.292137
  H      -0.370368     -2.697522      2.047571
  H      -1.295772     -3.341206      0.685518
  H      -0.227823     -4.793744      3.040174
  H      -0.696700     -5.419536      1.440581
  C      -3.153055     -1.886203      1.681161
  C      -2.942160     -1.615905      0.285458
  C      -3.767761     -0.796867     -0.450267
  C      -3.540691     -0.774728     -1.929319
  O      -2.447939     -0.986964     -2.432434
  C      -4.848133     -0.083672      0.170443
  C      -5.700519      0.881288     -0.523643
  O      -5.545973      1.280498     -1.673718
  C      -4.999748     -0.225472      1.538985
  C      -4.183018     -1.080010      2.303184
  C      -4.264003     -0.994951      3.707216
  O      -3.657723     -1.740471      4.526597
  C      -6.000489     -3.578553      3.341821
  C      -6.472377     -2.933334      4.522901
  C      -7.721248     -2.342866      4.644009
  C      -7.990568     -1.770189      5.985971
  O      -8.998235     -1.189350      6.356687
  C      -8.621050     -2.333273      3.531144
  C      -9.984708     -1.772481      3.548639
  O     -10.732179     -1.792646      2.571519
  C      -8.134222     -2.861637      2.338961
  C      -6.859068     -3.428954      2.179742
  C      -6.461413     -3.555363      0.774434
  O      -5.341371     -3.779666      0.317720
  C      -2.141931     -5.591471      6.921092
  C      -1.206035     -6.475254      7.563681
  C      -1.121838     -6.629234      8.930445
  C      -0.144068     -7.647418      9.430723
  O       0.831973     -7.997182      8.783682
  C      -1.993782     -5.899149      9.808269
  C      -1.925294     -5.933878     11.269357
  O      -1.065055     -6.492777     11.942604
  C      -2.894849     -5.025372      9.223960
  C      -2.963889     -4.819210      7.831314
  C      -3.861278     -3.846155      7.364351
  O      -3.949178     -3.428584      6.176053
  H      -2.151787     -2.109654     -0.275325
  H      -4.440187     -0.592185     -2.551400
  H      -6.540156      1.269410      0.105609
  H      -5.762041      0.363480      2.057990
  H      -4.855997     -0.175281      4.146874
  H      -5.826159     -2.963453      5.398622
  H      -7.127831     -1.905952      6.688429
  H     -10.311232     -1.318220      4.505438
  H      -8.778545     -2.777122      1.458431
  H      -7.307435     -3.345125      0.075770
  H      -0.499945     -7.061900      6.980285
  H      -0.375399     -8.093696     10.418470
  H      -2.752098     -5.365626     11.765928
  H      -3.556197     -4.433896      9.864705
  H      -4.556553     -3.385899      8.087590
  N      -1.278451     -3.088295      4.902400
  N      -0.178407     -2.605370      5.127353
  H       0.199667     -2.822335      6.069961
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952271703583
  N      -2.430669     -2.763070      2.373349
  C      -1.210049     -3.296997      1.773057
  C      -0.978301     -4.730394      2.249081
  N      -2.225813     -5.242636      2.861993
  C      -3.320249     -5.410131      1.852054
  C      -4.652996     -5.421186      2.567108
  N      -4.794848     -4.238750      3.417036
  Mo     -2.859493     -3.656574      4.343396
  N      -2.242310     -5.490559      5.583475
  C      -1.369359     -6.393037      4.832635
  C      -1.969869     -6.570323      3.475021
  H      -1.307787     -7.384043      5.303659
  H      -0.340737     -5.992053      4.779540
  H      -2.930350     -7.089096      3.577346
  H      -1.327875     -7.162472      2.803579
  H      -5.448722     -5.526442      1.823076
  H      -4.727765     -6.308630      3.223923
  H      -3.304162     -4.578277      1.146211
  H      -3.145469     -6.348860      1.300160
  H      -0.353950     -2.663218      2.054976
  H      -1.265446     -3.294353      0.679545
  H      -0.191515     -4.769039      3.010820
  H      -0.680924     -5.386896      1.414306
  C      -3.157089     -1.883876      1.672072
  C      -2.977665     -1.635537      0.268272
  C      -3.826552     -0.835806     -0.462428
  C      -3.634773     -0.841621     -1.946729
  O      -2.550875     -1.048761     -2.470593
  C      -4.897233     -0.119411      0.170080
  C      -5.770486      0.827370     -0.523359
  O      -5.642069      1.205701     -1.683587
  C      -5.018328     -0.238120      1.543772
  C      -4.180135     -1.075523      2.303221
  C      -4.227144     -0.969221      3.707670
  O      -3.601812     -1.703835      4.522269
  C      -5.970276     -3.558847      3.352191
  C      -6.431665     -2.894593      4.527079
  C      -7.680385     -2.304748      4.651211
  C      -7.936118     -1.707813      5.985121
  O      -8.941271     -1.122519      6.355715
  C      -8.592427     -2.316673      3.547971
  C      -9.957438     -1.760164      3.570319
  O     -10.714963     -1.799091      2.601410
  C      -8.116098     -2.864519      2.360360
  C      -6.840935     -3.430985      2.196795
  C      -6.458332     -3.577919      0.789352
  O      -5.341787     -3.802442      0.324058
  C      -2.142353     -5.589250      6.917298
  C      -1.217174     -6.478164      7.569130
  C      -1.171320     -6.659838      8.934236
  C      -0.201290     -7.682746      9.440664
  O       0.793534     -8.014302      8.812782
  C      -2.070778     -5.951621      9.802468
  C      -2.046068     -6.017285     11.263760
  O      -1.207457     -6.592052     11.950948
  C      -2.954237     -5.064579      9.210938
  C      -2.984898     -4.831239      7.821214
  C      -3.853192     -3.833338      7.352128
  O      -3.903923     -3.391181      6.170389
  H      -2.197932     -2.135292     -0.301893
  H      -4.551240     -0.686806     -2.551241
  H      -6.599730      1.221639      0.115736
  H      -5.772344      0.355161      2.069807
  H      -4.806150     -0.141389      4.149465
  H      -5.776603     -2.907665      5.396548
  H      -7.065497     -1.828578      6.680593
  H     -10.275755     -1.292092      4.523196
  H      -8.769673     -2.797520      1.485127
  H      -7.313333     -3.384010      0.097076
  H      -0.488614     -7.047225      6.996172
  H      -0.455142     -8.147838     10.413995
  H      -2.887008     -5.457936     11.746485
  H      -3.630970     -4.483140      9.844655
  H      -4.554416     -3.371102      8.068302
  N      -1.231843     -3.073962      4.887304
  N      -0.125284     -2.602598      5.107682
  H       0.247616     -2.812084      6.053780
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952498041987
  N      -2.413709     -2.743161      2.367720
  C      -1.187758     -3.265170      1.767958
  C      -0.952226     -4.703412      2.229882
  N      -2.190823     -5.220543      2.856561
  C      -3.295702     -5.394595      1.859103
  C      -4.620764     -5.407394      2.588967
  N      -4.763323     -4.216533      3.427572
  Mo     -2.819618     -3.631513      4.340185
  N      -2.215787     -5.469805      5.577754
  C      -1.323979     -6.356534      4.829483
  C      -1.920553     -6.544664      3.470870
  H      -1.244769     -7.346249      5.299437
  H      -0.303102     -5.936082      4.776389
  H      -2.874374     -7.075692      3.572686
  H      -1.270277     -7.129344      2.800734
  H      -5.423607     -5.529228      1.854974
  H      -4.682116     -6.287107      3.257680
  H      -3.289749     -4.564640      1.150778
  H      -3.122725     -6.333849      1.307560
  H      -0.336946     -2.630584      2.063313
  H      -1.234991     -3.247475      0.674666
  H      -0.155681     -4.745899      2.981374
  H      -0.665703     -5.355234      1.387906
  C      -3.160433     -1.882228      1.664365
  C      -3.012066     -1.655144      0.253722
  C      -3.884654     -0.875224     -0.470836
  C      -3.727549     -0.908741     -1.959027
  O      -2.652628     -1.109705     -2.503321
  C      -4.946040     -0.156604      0.173255
  C      -5.840748      0.771343     -0.518573
  O      -5.738989      1.128772     -1.687951
  C      -5.036762     -0.252320      1.551014
  C      -4.176906     -1.072150      2.304844
  C      -4.189965     -0.944465      3.708547
  O      -3.544859     -1.667805      4.517521
  C      -5.939816     -3.538983      3.362326
  C      -6.390846     -2.856040      4.530697
  C      -7.639399     -2.266751      4.657775
  C      -7.881705     -1.645606      5.982940
  O      -8.884305     -1.055610      6.353092
  C      -8.563525     -2.299990      3.564582
  C      -9.929830     -1.747880      3.591918
  O     -10.697225     -1.805476      2.631575
  C      -8.097468     -2.867268      2.382015
  C      -6.822295     -3.432865      2.214094
  C      -6.454513     -3.600276      0.805058
  O      -5.341309     -3.824746      0.331613
  C      -2.143325     -5.586621      6.912237
  C      -1.229131     -6.480326      7.573970
  C      -1.221552     -6.688661      8.935907
  C      -0.259266     -7.715955      9.449015
  O       0.753622     -8.030036      8.841174
  C      -2.148164     -6.001591      9.792918
  C      -2.167304     -6.097230     11.252439
  O      -1.351026     -6.688148     11.952890
  C      -3.013875     -5.101548      9.194332
  C      -3.006297     -4.842214      7.808939
  C      -3.845467     -3.820276      7.338720
  O      -3.858844     -3.355098      6.164706
  H      -2.242423     -2.160064     -0.325353
  H      -4.660110     -0.782508     -2.545174
  H      -6.659793      1.171146      0.130150
  H      -5.782630      0.344972      2.083987
  H      -4.756695     -0.109031      4.152063
  H      -5.727126     -2.852222      5.393582
  H      -7.003521     -1.751786      6.671280
  H     -10.240164     -1.266443      4.540721
  H      -8.760161     -2.817902      1.512452
  H      -7.318222     -3.422774      0.119399
  H      -0.478163     -7.032160      7.013431
  H      -0.534759     -8.198534     10.407724
  H      -3.021814     -5.545888     11.720272
  H      -3.705718     -4.529494      9.820081
  H      -4.552608     -3.356068      8.047790
  N      -1.184700     -3.060077      4.870883
  N      -0.072280     -2.598298      5.085736
  H       0.296049     -2.798723      6.035267
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952700161791
  N      -2.396188     -2.724649      2.365287
  C      -1.169547     -3.240501      1.759319
  C      -0.930749     -4.682522      2.206106
  N      -2.157484     -5.203571      2.850788
  C      -3.275802     -5.384707      1.869286
  C      -4.590549     -5.398164      2.617377
  N      -4.732547     -4.196786      3.441649
  Mo     -2.777169     -3.604873      4.338658
  N      -2.187105     -5.442117      5.570106
  C      -1.279807     -6.318342      4.827366
  C      -1.874724     -6.521637      3.470086
  H      -1.184139     -7.304391      5.300605
  H      -0.266509     -5.880455      4.769344
  H      -2.822482     -7.063092      3.573410
  H      -1.217197     -7.101180      2.802177
  H      -5.402189     -5.539875      1.896202
  H      -4.637848     -6.266346      3.302433
  H      -3.282845     -4.556342      1.158755
  H      -3.104022     -6.323864      1.317355
  H      -0.319870     -2.607277      2.059785
  H      -1.218771     -3.205963      0.666856
  H      -0.122750     -4.728234      2.945553
  H      -0.658461     -5.329859      1.356269
  C      -3.159099     -1.877172      1.661642
  C      -3.037483     -1.667849      0.246301
  C      -3.934559     -0.908787     -0.471711
  C      -3.810085     -0.971898     -1.962684
  O      -2.742801     -1.161990     -2.525457
  C      -4.988363     -0.191219      0.182466
  C      -5.906274      0.714806     -0.508277
  O      -5.833032      1.048924     -1.686483
  C      -5.050918     -0.264385      1.563193
  C      -4.169865     -1.065727      2.311410
  C      -4.151869     -0.917569      3.712697
  O      -3.486659     -1.628916      4.515472
  C      -5.909006     -3.519385      3.374407
  C      -6.349080     -2.814637      4.533988
  C      -7.597837     -2.226102      4.662242
  C      -7.825711     -1.574190      5.974526
  O      -8.825236     -0.976517      6.341102
  C      -8.535496     -2.286499      3.580803
  C      -9.903937     -1.741994      3.613149
  O     -10.681953     -1.823306      2.662734
  C      -8.079905     -2.877878      2.405851
  C      -6.803804     -3.440884      2.234396
  C      -6.450036     -3.631180      0.824912
  O      -5.337972     -3.849981      0.345921
  C      -2.144488     -5.579443      6.904357
  C      -1.242045     -6.479326      7.575500
  C      -1.273393     -6.716336      8.932121
  C      -0.316586     -7.746973      9.449985
  O       0.712705     -8.042594      8.860303
  C      -2.227615     -6.052892      9.778444
  C      -2.294633     -6.183633     11.233212
  O      -1.506195     -6.798296     11.945494
  C      -3.074658     -5.138165      9.174374
  C      -3.027904     -4.851052      7.795381
  C      -3.839519     -3.807112      7.325578
  O      -3.815788     -3.318207      6.161702
  H      -2.275532     -2.176581     -0.339313
  H      -4.757695     -0.882329     -2.530798
  H      -6.716147      1.119324      0.149168
  H      -5.789981      0.335355      2.102741
  H      -4.710359     -0.077072      4.157183
  H      -5.676409     -2.789803      5.389386
  H      -6.940483     -1.664007      6.656234
  H     -10.206849     -1.246451      4.556966
  H      -8.752270     -2.851230      1.542714
  H      -7.322646     -3.476201      0.145373
  H      -0.466831     -7.012120      7.029926
  H      -0.609155     -8.245009     10.395440
  H      -3.160945     -5.637349     11.684844
  H      -3.782223     -4.576629      9.791762
  H      -4.555278     -3.345661      8.028040
  N      -1.133723     -3.039137      4.844265
  N      -0.019600     -2.570498      5.042245
  H       0.348393     -2.745514      5.996330
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952463623711
  N      -2.395029     -2.710332      2.353737
  C      -1.169725     -3.211611      1.740492
  C      -0.934787     -4.654061      2.180493
  N      -2.151797     -5.172317      2.848476
  C      -3.273111     -5.376046      1.872174
  C      -4.578804     -5.399034      2.635549
  N      -4.725546     -4.200574      3.456064
  Mo     -2.781764     -3.574749      4.337449
  N      -2.176901     -5.409655      5.572049
  C      -1.264968     -6.275291      4.832035
  C      -1.843312     -6.482083      3.471506
  H      -1.169199     -7.264582      5.303154
  H      -0.255093     -5.827633      4.802558
  H      -2.784030     -7.035697      3.574561
  H      -1.175934     -7.057270      2.812128
  H      -5.404704     -5.543399      1.933865
  H      -4.599350     -6.267710      3.321352
  H      -3.286807     -4.556215      1.153188
  H      -3.103105     -6.320269      1.331152
  H      -0.321556     -2.586390      2.063918
  H      -1.220487     -3.144848      0.645550
  H      -0.112316     -4.720627      2.902107
  H      -0.685343     -5.297946      1.319634
  C      -3.159184     -1.866795      1.648638
  C      -3.033925     -1.705685      0.232628
  C      -3.896917     -0.932908     -0.507640
  C      -3.783262     -1.029740     -1.998154
  O      -2.733662     -1.279375     -2.569859
  C      -4.927595     -0.160091      0.126057
  C      -5.799996      0.768632     -0.586643
  O      -5.696559      1.081801     -1.768677
  C      -5.006542     -0.216728      1.509620
  C      -4.156531     -1.035914      2.278970
  C      -4.162737     -0.884065      3.682179
  O      -3.511228     -1.586712      4.502951
  C      -5.907800     -3.540114      3.403286
  C      -6.345564     -2.850471      4.574858
  C      -7.603423     -2.284696      4.723589
  C      -7.827417     -1.656036      6.046386
  O      -8.824330     -1.070021      6.437490
  C      -8.547340     -2.346108      3.653347
  C      -9.923278     -1.818130      3.710390
  O     -10.711168     -1.889882      2.768219
  C      -8.103421     -2.913471      2.461919
  C      -6.823479     -3.457943      2.272095
  C      -6.484280     -3.636675      0.858385
  O      -5.379889     -3.849747      0.360700
  C      -2.143531     -5.561830      6.898534
  C      -1.269607     -6.491242      7.559978
  C      -1.315260     -6.741837      8.914666
  C      -0.397690     -7.804775      9.428525
  O       0.616817     -8.148819      8.840869
  C      -2.258079     -6.057146      9.759234
  C      -2.333671     -6.191937     11.214259
  O      -1.561156     -6.819031     11.931701
  C      -3.080675     -5.121535      9.157622
  C      -3.022964     -4.822178      7.781056
  C      -3.813563     -3.763429      7.318751
  O      -3.793993     -3.257321      6.160109
  H      -2.298604     -2.274075     -0.333762
  H      -4.733168     -0.906425     -2.558601
  H      -6.603617      1.216510      0.050354
  H      -5.735937      0.412538      2.027305
  H      -4.728914     -0.038110      4.108456
  H      -5.662485     -2.825688      5.420818
  H      -6.935234     -1.752369      6.719419
  H     -10.221447     -1.336211      4.663294
  H      -8.789123     -2.880029      1.610370
  H      -7.366129     -3.483318      0.189101
  H      -0.511429     -7.040678      7.003047
  H      -0.719347     -8.305760     10.364123
  H      -3.186594     -5.625175     11.667551
  H      -3.779700     -4.551931      9.777424
  H      -4.523228     -3.300232      8.025818
  N      -1.138501     -2.979070      4.845970
  N      -0.031639     -2.503469      5.025282
  H       0.344076     -2.670237      5.981132
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.952896819819
  N      -2.380658     -2.691119      2.352674
  C      -1.152384     -3.179296      1.735909
  C      -0.910335     -4.624473      2.165889
  N      -2.117801     -5.149133      2.846973
  C      -3.248222     -5.359541      1.882695
  C      -4.545992     -5.387059      2.660331
  N      -4.694646     -4.182874      3.471931
  Mo     -2.745772     -3.553224      4.338916
  N      -2.148582     -5.394331      5.569322
  C      -1.218438     -6.241097      4.830156
  C      -1.792777     -6.455818      3.468435
  H      -1.104602     -7.229749      5.298060
  H      -0.217676     -5.773345      4.803807
  H      -2.725966     -7.022110      3.571676
  H      -1.117969     -7.022183      2.809170
  H      -5.378032     -5.544818      1.968825
  H      -4.551202     -6.249974      3.353727
  H      -3.272389     -4.540843      1.162712
  H      -3.080281     -6.303593      1.340845
  H      -0.308969     -2.552375      2.068347
  H      -1.199110     -3.100881      0.641733
  H      -0.078572     -4.692689      2.876711
  H      -0.670237     -5.264663      1.299706
  C      -3.168048     -1.867076      1.648975
  C      -3.076434     -1.728621      0.228379
  C      -3.964335     -0.976853     -0.503872
  C      -3.889221     -1.101692     -1.994743
  O      -2.851875     -1.347783     -2.589745
  C      -4.986507     -0.202145      0.141103
  C      -5.882864      0.705701     -0.568324
  O      -5.807940      0.996893     -1.758080
  C      -5.033261     -0.236116      1.526958
  C      -4.158904     -1.036194      2.288960
  C      -4.131215     -0.863106      3.690189
  O      -3.460640     -1.554429      4.504674
  C      -5.875732     -3.522089      3.412414
  C      -6.305802     -2.807329      4.572083
  C      -7.561092     -2.234763      4.715784
  C      -7.775629     -1.577004      6.025774
  O      -8.768965     -0.980895      6.410640
  C      -8.511078     -2.315969      3.652432
  C      -9.885570     -1.784012      3.706411
  O     -10.680081     -1.876012      2.771581
  C      -8.075139     -2.908649      2.470393
  C      -6.797399     -3.459686      2.284582
  C      -6.465967     -3.666198      0.872957
  O      -5.364322     -3.889078      0.373458
  C      -2.140295     -5.564548      6.893496
  C      -1.277199     -6.498570      7.562496
  C      -1.359583     -6.774189      8.910600
  C      -0.449453     -7.840279      9.430738
  O       0.588211     -8.161395      8.871102
  C      -2.329220     -6.109133      9.741032
  C      -2.448148     -6.273143     11.190169
  O      -1.699732     -6.917223     11.918024
  C      -3.133991     -5.160792      9.135273
  C      -3.039377     -4.835993      7.766308
  C      -3.801575     -3.755084      7.307638
  O      -3.748160     -3.227116      6.159086
  H      -2.351771     -2.302941     -0.345698
  H      -4.856483     -1.008088     -2.530901
  H      -6.677812      1.156912      0.077074
  H      -5.756662      0.394905      2.050843
  H      -4.684170     -0.008438      4.116818
  H      -5.617888     -2.765897      5.413361
  H      -6.879641     -1.661217      6.695521
  H     -10.178909     -1.286251      4.652683
  H      -8.765423     -2.890943      1.622134
  H      -7.351509     -3.526232      0.205620
  H      -0.498720     -7.031896      7.017982
  H      -0.787228     -8.350924     10.355355
  H      -3.314315     -5.714818     11.628661
  H      -3.847777     -4.600719      9.746876
  H      -4.515012     -3.289657      8.009283
  N      -1.096581     -2.966187      4.840522
  N       0.016097     -2.503253      5.015341
  H       0.383370     -2.652621      5.977360
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.953322374113
  N      -2.362634     -2.672724      2.350181
  C      -1.131907     -3.150552      1.730125
  C      -0.883435     -4.597920      2.151652
  N      -2.082291     -5.128049      2.844133
  C      -3.221428     -5.343816      1.891344
  C      -4.511639     -5.374812      2.682389
  N      -4.662135     -4.164014      3.484330
  Mo     -2.707453     -3.531494      4.338069
  N      -2.120860     -5.377149      5.564532
  C      -1.173586     -6.207787      4.828091
  C      -1.744102     -6.431468      3.465424
  H      -1.043250     -7.194768      5.294316
  H      -0.181565     -5.721766      4.803229
  H      -2.670756     -7.008492      3.568799
  H      -1.062508     -6.990608      2.806941
  H      -5.349198     -5.547025      2.000880
  H      -4.502100     -6.230449      3.384714
  H      -3.255574     -4.525889      1.170832
  H      -3.055041     -6.287472      1.348251
  H      -0.292173     -2.521945      2.068369
  H      -1.176123     -3.062761      0.637123
  H      -0.043750     -4.666500      2.853297
  H      -0.651380     -5.235339      1.281412
  C      -3.172031     -1.867533      1.647894
  C      -3.112339     -1.748692      0.223850
  C      -4.027348     -1.020293     -0.498837
  C      -3.988739     -1.172579     -1.988560
  O      -2.961816     -1.406204     -2.606053
  C      -5.043859     -0.248369      0.157505
  C      -5.967732      0.635001     -0.547298
  O      -5.921926      0.905921     -1.743269
  C      -5.058375     -0.259531      1.544393
  C      -4.157614     -1.037582      2.297781
  C      -4.095251     -0.841393      3.695354
  O      -3.404715     -1.520523      4.502671
  C      -5.842439     -3.502728      3.420561
  C      -6.263190     -2.766421      4.570385
  C      -7.516731     -2.190142      4.713423
  C      -7.719423     -1.505760      6.011419
  O      -8.709512     -0.902140      6.393004
  C      -8.476176     -2.292232      3.660258
  C      -9.850641     -1.760975      3.716337
  O     -10.652684     -1.869910      2.789695
  C      -8.049778     -2.907031      2.486006
  C      -6.772907     -3.459958      2.299075
  C      -6.452373     -3.686553      0.888091
  O      -5.352842     -3.906612      0.382571
  C      -2.139572     -5.564343      6.886298
  C      -1.287936     -6.501919      7.565412
  C      -1.408309     -6.800774      8.905608
  C      -0.503980     -7.867477      9.434486
  O       0.549090     -8.174914      8.896029
  C      -2.405979     -6.155352      9.718992
  C      -2.571759     -6.348639     11.159762
  O      -1.850628     -7.011497     11.898362
  C      -3.191814     -5.194397      9.107992
  C      -3.058546     -4.845669      7.747898
  C      -3.791806     -3.743563      7.292350
  O      -3.702853     -3.195389      6.154838
  H      -2.395173     -2.324715     -0.357741
  H      -4.971575     -1.111103     -2.500451
  H      -6.754465      1.087434      0.107168
  H      -5.777314      0.371067      2.074938
  H      -4.635209      0.022006      4.121286
  H      -5.568398     -2.708638      5.405076
  H      -6.816941     -1.575086      6.674199
  H     -10.136442     -1.246520      4.655939
  H      -8.746999     -2.905574      1.643273
  H      -7.344120     -3.560855      0.226328
  H      -0.487889     -7.018972      7.037045
  H      -0.863253     -8.395081     10.341177
  H      -3.450849     -5.796974     11.580592
  H      -3.921011     -4.643173      9.709354
  H      -4.509450     -3.275545      7.987865
  N      -1.051933     -2.953670      4.831256
  N       0.066160     -2.500459      4.999503
  H       0.426697     -2.629199      5.966806
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.953711419829
  N      -2.343282     -2.651989      2.346194
  C      -1.110250     -3.118824      1.722306
  C      -0.855611     -4.568900      2.133384
  N      -2.044291     -5.104787      2.839443
  C      -3.193379     -5.328739      1.900411
  C      -4.474169     -5.364016      2.707672
  N      -4.627477     -4.145211      3.497596
  Mo     -2.666606     -3.506722      4.335511
  N      -2.091038     -5.355657      5.557459
  C      -1.124863     -6.168811      4.825109
  C      -1.690602     -6.403711      3.461495
  H      -0.976199     -7.153091      5.290619
  H      -0.143011     -5.662597      4.801699
  H      -2.609586     -6.992872      3.565360
  H      -1.001176     -6.954926      2.804428
  H      -5.318492     -5.553887      2.039057
  H      -4.445852     -6.210126      3.420883
  H      -3.239962     -4.512755      1.178363
  H      -3.027955     -6.272526      1.357164
  H      -0.274096     -2.489403      2.067529
  H      -1.152247     -3.018995      0.630813
  H      -0.006724     -4.638930      2.824025
  H      -0.633775     -5.202997      1.258238
  C      -3.174038     -1.865252      1.646185
  C      -3.145249     -1.766441      0.219801
  C      -4.085317     -1.059852     -0.492556
  C      -4.082429     -1.239791     -1.979689
  O      -3.067301     -1.464997     -2.619171
  C      -5.094824     -0.288984      0.174835
  C      -6.043819      0.571521     -0.524571
  O      -6.025727      0.822117     -1.725691
  C      -5.078092     -0.277352      1.561708
  C      -4.152867     -1.034705      2.305785
  C      -4.055763     -0.815078      3.698442
  O      -3.345033     -1.481517      4.498014
  C      -5.808575     -3.486192      3.431626
  C      -6.216202     -2.723328      4.569131
  C      -7.468418     -2.144939      4.714277
  C      -7.654093     -1.426847      5.996288
  O      -8.640056     -0.815194      6.375861
  C      -8.442218     -2.275626      3.677415
  C      -9.817389     -1.747507      3.739640
  O     -10.631764     -1.881396      2.827012
  C      -8.030323     -2.919227      2.513387
  C      -6.754254     -3.472737      2.322184
  C      -6.453014     -3.732260      0.912747
  O      -5.359575     -3.960086      0.397382
  C      -2.140569     -5.561724      6.875635
  C      -1.303882     -6.504852      7.565965
  C      -1.466651     -6.828849      8.895694
  C      -0.571497     -7.898275      9.434457
  O       0.501246     -8.187750      8.925276
  C      -2.493534     -6.202695      9.688565
  C      -2.711460     -6.427405     11.117658
  O      -2.021774     -7.111351     11.867112
  C      -3.256996     -5.226986      9.072338
  C      -3.080871     -4.852713      7.723668
  C      -3.781605     -3.727806      7.272791
  O      -3.653349     -3.158119      6.148880
  H      -2.436252     -2.345824     -0.368374
  H      -5.079513     -1.210601     -2.466242
  H      -6.821947      1.026538      0.138250
  H      -5.791465      0.354317      2.098507
  H      -4.582590      0.057386      4.122585
  H      -5.510536     -2.642807      5.392791
  H      -6.742042     -1.476531      6.647728
  H     -10.092365     -1.212500      4.670921
  H      -8.739272     -2.941601      1.680812
  H      -7.355506     -3.631343      0.261537
  H      -0.482045     -7.006214      7.056646
  H      -0.950608     -8.436993     10.326261
  H      -3.602675     -5.880112     11.518221
  H      -4.002222     -4.684233      9.661626
  H      -4.503477     -3.256829      7.961797
  N      -1.004297     -2.936614      4.817879
  N       0.118974     -2.491426      4.976474
  H       0.478180     -2.603972      5.946072
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.954019117150
  N      -2.325971     -2.633157      2.343061
  C      -1.092410     -3.090305      1.713279
  C      -0.831152     -4.542416      2.115103
  N      -2.008827     -5.083266      2.836262
  C      -3.168159     -5.316806      1.912182
  C      -4.438571     -5.355444      2.736390
  N      -4.594269     -4.128097      3.513077
  Mo     -2.627530     -3.482821      4.334189
  N      -2.061381     -5.333585      5.551562
  C      -1.077604     -6.130374      4.823796
  C      -1.639164     -6.377136      3.459756
  H      -0.911038     -7.111180      5.289827
  H      -0.106019     -5.604909      4.800839
  H      -2.550393     -6.977976      3.565167
  H      -0.942561     -6.920960      2.804069
  H      -5.289699     -5.563254      2.081836
  H      -4.390648     -6.190980      3.460834
  H      -3.227840     -4.503906      1.187550
  H      -3.003968     -6.261499      1.370059
  H      -0.258799     -2.460031      2.062835
  H      -1.134986     -2.979808      0.623155
  H       0.027480     -4.613275      2.793788
  H      -0.620611     -5.174058      1.235548
  C      -3.177128     -1.864429      1.646230
  C      -3.178721     -1.787065      0.218466
  C      -4.142037     -1.101281     -0.483371
  C      -4.173200     -1.308371     -1.966626
  O      -3.170442     -1.527527     -2.627162
  C      -5.143631     -0.329676      0.194331
  C      -6.115850      0.509162     -0.499233
  O      -6.125319      0.737850     -1.704824
  C      -5.096874     -0.295162      1.580181
  C      -4.148735     -1.032524      2.314778
  C      -4.018609     -0.789875      3.701543
  O      -3.288821     -1.443776      4.493634
  C      -5.775855     -3.470939      3.443675
  C      -6.173451     -2.683930      4.568577
  C      -7.424925     -2.104205      4.713778
  C      -7.597656     -1.356300      5.980286
  O      -8.580777     -0.738020      6.356577
  C      -8.409852     -2.260693      3.690947
  C      -9.785884     -1.735782      3.756813
  O     -10.610481     -1.894119      2.857270
  C      -8.008516     -2.928771      2.537023
  C      -6.732576     -3.482040      2.343695
  C      -6.444225     -3.764620      0.936080
  O      -5.353172     -3.985844      0.412665
  C      -2.140497     -5.557795      6.865227
  C      -1.320382     -6.508491      7.565117
  C      -1.522966     -6.855831      8.883339
  C      -0.639047     -7.930081      9.430907
  O       0.449562     -8.206788      8.948616
  C      -2.574960     -6.245087      9.656036
  C      -2.841598     -6.498547     11.071954
  O      -2.184051     -7.205013     11.829436
  C      -3.315882     -5.254285      9.036160
  C      -3.099626     -4.856517      7.699831
  C      -3.768920     -3.710280      7.255048
  O      -3.603693     -3.121123      6.145241
  H      -2.478076     -2.371144     -0.375106
  H      -5.182645     -1.307756     -2.427952
  H      -6.885866      0.966858      0.171076
  H      -5.804548      0.338173      2.122595
  H      -4.533762      0.090955      4.122966
  H      -5.459629     -2.583038      5.382866
  H      -6.678377     -1.388945      6.622670
  H     -10.053764     -1.185184      4.681021
  H      -8.726079     -2.971108      1.712657
  H      -7.353698     -3.679287      0.292513
  H      -0.480637     -6.997831      7.073890
  H      -1.037302     -8.477970     10.308535
  H      -3.742815     -5.953809     11.453180
  H      -4.074859     -4.718164      9.613883
  H      -4.493903     -3.236125      7.938445
  N      -0.958650     -2.918503      4.804242
  N       0.169192     -2.479647      4.951184
  H       0.530753     -2.578483      5.921256
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.954331912476
  N      -2.309699     -2.613393      2.341975
  C      -1.076322     -3.060763      1.704610
  C      -0.806864     -4.514646      2.096383
  N      -1.971898     -5.061309      2.833873
  C      -3.142220     -5.305792      1.926688
  C      -4.400722     -5.349006      2.769426
  N      -4.559523     -4.112881      3.532316
  Mo     -2.586640     -3.458290      4.334538
  N      -2.028995     -5.309451      5.545641
  C      -1.027123     -6.089500      4.822946
  C      -1.584791     -6.349486      3.458856
  H      -0.841316     -7.065752      5.290270
  H      -0.066810     -5.544047      4.798823
  H      -2.487405     -6.962846      3.566321
  H      -0.880729     -6.885108      2.804255
  H      -5.258867     -5.576122      2.130371
  H      -4.331057     -6.172825      3.505308
  H      -3.217267     -4.496124      1.199660
  H      -2.978431     -6.251156      1.385423
  H      -0.244918     -2.429053      2.056486
  H      -1.121717     -2.940088      0.616163
  H       0.062258     -4.585519      2.761931
  H      -0.608525     -5.143686      1.212343
  C      -3.181697     -1.862390      1.649972
  C      -3.214501     -1.804740      0.221700
  C      -4.202467     -1.140569     -0.467050
  C      -4.267972     -1.374241     -1.945145
  O      -3.278130     -1.584248     -2.627479
  C      -5.196504     -0.370586      0.222564
  C      -6.194228      0.445109     -0.462327
  O      -6.231994      0.654409     -1.670901
  C      -5.118612     -0.313880      1.606209
  C      -4.146065     -1.030029      2.328832
  C      -3.981781     -0.764251      3.708208
  O      -3.231455     -1.404871      4.491191
  C      -5.741716     -3.457941      3.457525
  C      -6.128472     -2.639935      4.564232
  C      -7.378350     -2.056041      4.705402
  C      -7.537230     -1.269931      5.950275
  O      -8.516320     -0.640050      6.317869
  C      -8.374569     -2.243199      3.698346
  C      -9.750752     -1.719489      3.764571
  O     -10.583941     -1.902375      2.877545
  C      -7.984519     -2.944255      2.560169
  C      -6.709420     -3.500264      2.368475
  C      -6.434663     -3.818945      0.965875
  O      -5.347637     -4.049847      0.437918
  C      -2.139875     -5.553399      6.853770
  C      -1.338533     -6.513471      7.562901
  C      -1.581938     -6.884618      8.867500
  C      -0.710286     -7.964582      9.423699
  O       0.388822     -8.236110      8.962200
  C      -2.658224     -6.288394      9.618734
  C      -2.975172     -6.571316     11.018561
  O      -2.352603     -7.302827     11.781909
  C      -3.375082     -5.281314      8.996432
  C      -3.117622     -4.859693      7.674508
  C      -3.754210     -3.691839      7.237919
  O      -3.550360     -3.083114      6.144402
  H      -2.521393     -2.391567     -0.377988
  H      -5.288721     -1.402976     -2.379811
  H      -6.954880      0.904976      0.217011
  H      -5.821060      0.319326      2.155630
  H      -4.486353      0.123963      4.127100
  H      -5.406388     -2.513891      5.367653
  H      -6.610736     -1.282085      6.582966
  H     -10.009367     -1.142667      4.675270
  H      -8.710990     -3.012194      1.745342
  H      -7.351861     -3.759875      0.330542
  H      -0.481798     -6.991979      7.091274
  H      -1.130436     -8.525543     10.282469
  H      -3.884498     -6.026562     11.379929
  H      -4.147407     -4.751277      9.561997
  H      -4.481899     -3.214571      7.916112
  N      -0.910896     -2.898431      4.788817
  N       0.221174     -2.463360      4.920656
  H       0.587583     -2.545235      5.890245
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.954641657002
  N      -2.288493     -2.594652      2.334296
  C      -1.055940     -3.036146      1.690805
  C      -0.779030     -4.490757      2.076073
  N      -1.932727     -5.041015      2.828660
  C      -3.113075     -5.296248      1.937851
  C      -4.360540     -5.342194      2.797355
  N      -4.522629     -4.096782      3.545844
  Mo     -2.543836     -3.432366      4.328940
  N      -1.997877     -5.281207      5.536237
  C      -0.977884     -6.047462      4.821924
  C      -1.530506     -6.322884      3.457680
  H      -0.774262     -7.017559      5.293269
  H      -0.028605     -5.483558      4.795059
  H      -2.425017     -6.947663      3.567095
  H      -0.818767     -6.851713      2.805606
  H      -5.224619     -5.589227      2.173577
  H      -4.270003     -6.153133      3.545028
  H      -3.202656     -4.490602      1.207804
  H      -2.949352     -6.242870      1.398329
  H      -0.225920     -2.402296      2.041658
  H      -1.104621     -2.910372      0.603857
  H       0.099210     -4.559799      2.730103
  H      -0.591666     -5.119376      1.189640
  C      -3.177707     -1.859092      1.645643
  C      -3.238252     -1.818612      0.217176
  C      -4.248968     -1.174765     -0.458651
  C      -4.344872     -1.433463     -1.930749
  O      -3.366883     -1.635311     -2.632198
  C      -5.236538     -0.407491      0.242067
  C      -6.259228      0.384952     -0.433734
  O      -6.323965      0.575840     -1.644233
  C      -5.129905     -0.329182      1.622439
  C      -4.134713     -1.024449      2.333140
  C      -3.938667     -0.735536      3.704014
  O      -3.170735     -1.363943      4.479036
  C      -5.707980     -3.447143      3.473659
  C      -6.081733     -2.607356      4.568659
  C      -7.331821     -2.026147      4.716801
  C      -7.473655     -1.210704      5.944790
  O      -8.450217     -0.577079      6.312823
  C      -8.344412     -2.242552      3.731430
  C      -9.722903     -1.727615      3.809623
  O     -10.569672     -1.936724      2.941272
  C      -7.968315     -2.967575      2.603649
  C      -6.692214     -3.518163      2.401738
  C      -6.438728     -3.859292      1.000320
  O      -5.357641     -4.082487      0.456827
  C      -2.144990     -5.543716      6.838003
  C      -1.366518     -6.514442      7.558684
  C      -1.653603     -6.907005      8.847797
  C      -0.797345     -7.993738      9.415557
  O       0.316911     -8.254729      8.984657
  C      -2.753662     -6.322051      9.573647
  C      -3.124588     -6.632704     10.954170
  O      -2.541004     -7.390666     11.722618
  C      -3.443233     -5.298007      8.947668
  C      -3.141424     -4.855007      7.641923
  C      -3.742976     -3.665884      7.212412
  O      -3.496941     -3.040540      6.136363
  H      -2.550875     -2.406440     -0.388072
  H      -5.374598     -1.492535     -2.340066
  H      -7.011372      0.845767      0.254205
  H      -5.828099      0.302952      2.178685
  H      -4.432540      0.160582      4.118850
  H      -5.348038     -2.458665      5.357772
  H      -6.536787     -1.202478      6.561986
  H      -9.970594     -1.133564      4.712160
  H      -8.707864     -3.059694      1.802974
  H      -7.368121     -3.825612      0.381335
  H      -0.493938     -6.985369      7.110006
  H      -1.235214     -8.556047     10.264244
  H      -4.039790     -6.083808     11.293598
  H      -4.228943     -4.771950      9.498414
  H      -4.473348     -3.183408      7.883829
  N      -0.861700     -2.877234      4.767033
  N       0.274678     -2.445138      4.882781
  H       0.647471     -2.509126      5.850868
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.954941053938
  N      -2.270463     -2.576932      2.327824
  C      -1.041066     -3.015042      1.675450
  C      -0.754524     -4.468975      2.056232
  N      -1.894883     -5.022021      2.826653
  C      -3.086307     -5.290486      1.955380
  C      -4.321098     -5.338380      2.833092
  N      -4.485423     -4.083600      3.567062
  Mo     -2.500416     -3.405678      4.326245
  N      -1.962717     -5.248456      5.529152
  C      -0.926197     -6.003254      4.823785
  C      -1.475418     -6.296378      3.460671
  H      -0.704444     -6.965480      5.301438
  H       0.011869     -5.421803      4.790546
  H      -2.360741     -6.933429      3.573868
  H      -0.756321     -6.818011      2.810556
  H      -5.191534     -5.604671      2.225845
  H      -4.209603     -6.136079      3.591906
  H      -3.192727     -4.490433      1.221005
  H      -2.922556     -6.239226      1.418986
  H      -0.211219     -2.377419      2.019304
  H      -1.097622     -2.889412      0.589920
  H       0.133953     -4.534311      2.696991
  H      -0.579730     -5.098724      1.168389
  C      -3.175741     -1.854676      1.643975
  C      -3.264125     -1.828674      0.215684
  C      -4.296897     -1.203414     -0.445152
  C      -4.422152     -1.484416     -1.910563
  O      -3.456391     -1.678842     -2.630505
  C      -5.277150     -0.439485      0.268017
  C      -6.324492      0.331251     -0.395944
  O      -6.419604      0.501606     -1.607537
  C      -5.141662     -0.341468      1.644022
  C      -4.124414     -1.017071      2.340749
  C      -3.896955     -0.705850      3.701931
  O      -3.112215     -1.322291      4.468821
  C      -5.673903     -3.439292      3.494353
  C      -6.037737     -2.572773      4.571732
  C      -7.288239     -1.993028      4.720254
  C      -7.416867     -1.142480      5.925899
  O      -8.392059     -0.503114      6.287706
  C      -8.313851     -2.242084      3.755135
  C      -9.694302     -1.734359      3.838451
  O     -10.553726     -1.980236      2.992261
  C      -7.947862     -2.996504      2.643474
  C      -6.670676     -3.544019      2.438422
  C      -6.433849     -3.918829      1.042468
  O      -5.356835     -4.137438      0.488627
  C      -2.147612     -5.530743      6.823212
  C      -1.396191     -6.516930      7.552328
  C      -1.725983     -6.930540      8.824210
  C      -0.888811     -8.028201      9.400818
  O       0.230841     -8.294323      8.986554
  C      -2.845081     -6.352252      9.526186
  C      -3.269806     -6.690606     10.884619
  O      -2.730482     -7.481323     11.652469
  C      -3.504299     -5.308317      8.899867
  C      -3.159143     -4.844829      7.611809
  C      -3.724191     -3.634303      7.191956
  O      -3.437042     -2.994256      6.134199
  H      -2.582165     -2.415673     -0.396407
  H      -5.459453     -1.568110     -2.295202
  H      -7.070066      0.788109      0.301485
  H      -5.835007      0.288992      2.208474
  H      -4.381109      0.197445      4.112644
  H      -5.295016     -2.397174      5.346822
  H      -6.472953     -1.113950      6.531421
  H      -9.935555     -1.124029      4.731708
  H      -8.697686     -3.116769      1.856019
  H      -7.371460     -3.905904      0.435531
  H      -0.512312     -6.985331      7.124852
  H      -1.347642     -8.595575     10.234557
  H      -4.188159     -6.134727     11.203332
  H      -4.300568     -4.783896      9.436967
  H      -4.454704     -3.145334      7.858317
  N      -0.811701     -2.852813      4.742244
  N       0.328489     -2.420535      4.835678
  H       0.718171     -2.476437      5.797084
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.955202955976
  N      -2.253294     -2.561207      2.319293
  C      -1.027598     -2.996474      1.657824
  C      -0.730637     -4.448649      2.036838
  N      -1.857552     -5.003551      2.825381
  C      -3.059133     -5.285460      1.973292
  C      -4.281559     -5.334432      2.868136
  N      -4.447619     -4.071647      3.589377
  Mo     -2.457698     -3.378840      4.322931
  N      -1.927098     -5.214020      5.522681
  C      -0.875325     -5.958721      4.826883
  C      -1.420612     -6.269878      3.464994
  H      -0.636558     -6.912481      5.311796
  H       0.051718     -5.360861      4.787171
  H      -2.296414     -6.919267      3.582196
  H      -0.694110     -6.784329      2.817206
  H      -5.157900     -5.617732      2.277125
  H      -4.150568     -6.120142      3.636139
  H      -3.181526     -4.491597      1.234203
  H      -2.895730     -6.236745      1.440807
  H      -0.198051     -2.354010      1.992874
  H      -1.092945     -2.873842      0.573272
  H       0.167715     -4.509139      2.664401
  H      -0.568042     -5.080949      1.148782
  C      -3.174382     -1.853156      1.640055
  C      -3.290652     -1.844540      0.212672
  C      -4.343430     -1.237070     -0.433972
  C      -4.497016     -1.541266     -1.891712
  O      -3.544053     -1.732614     -2.629167
  C      -5.314933     -0.473026      0.290003
  C      -6.384124      0.277947     -0.362524
  O      -6.503244      0.434247     -1.573927
  C      -5.151508     -0.354074      1.660806
  C      -4.114404     -1.011329      2.344448
  C      -3.857504     -0.677184      3.695188
  O      -3.057455     -1.281126      4.455392
  C      -5.639519     -3.433037      3.518408
  C      -5.996656     -2.548335      4.583154
  C      -7.249083     -1.974103      4.735075
  C      -7.368775     -1.099146      5.924289
  O      -8.343405     -0.456352      6.281569
  C      -8.285199     -2.250096      3.787732
  C      -9.668762     -1.753131      3.878644
  O     -10.533288     -2.013267      3.041824
  C      -7.925474     -3.022561      2.686514
  C      -6.645873     -3.562746      2.475798
  C      -6.420596     -3.954015      1.082182
  O      -5.346726     -4.165391      0.519150
  C      -2.150414     -5.515664      6.807361
  C      -1.429462     -6.519927      7.542960
  C      -1.801960     -6.952770      8.796250
  C      -0.988164     -8.064646      9.380387
  O       0.138265     -8.335504      8.987385
  C      -2.936790     -6.376402      9.474384
  C      -3.414727     -6.739557     10.808771
  O      -2.920116     -7.561225     11.574193
  C      -3.563198     -5.311553      8.849281
  C      -3.174916     -4.829677      7.580112
  C      -3.702408     -3.598367      7.171044
  O      -3.375065     -2.946135      6.131821
  H      -2.615249     -2.433069     -0.405149
  H      -5.541019     -1.644637     -2.252270
  H      -7.117282      0.740466      0.344058
  H      -5.838824      0.277108      2.232033
  H      -4.332875      0.233444      4.100093
  H      -5.246821     -2.351071      5.346068
  H      -6.417820     -1.050477      6.517171
  H      -9.901587     -1.119066      4.757396
  H      -8.683217     -3.164012      1.910095
  H      -7.366053     -3.969076      0.487824
  H      -0.537438     -6.989904      7.135611
  H      -1.464931     -8.627914     10.206476
  H      -4.331628     -6.171235     11.109045
  H      -4.368072     -4.786457      9.372834
  H      -4.431980     -3.101967      7.832733
  N      -0.763067     -2.826213      4.716283
  N       0.380205     -2.393707      4.785837
  H       0.785626     -2.435469      5.741042
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.955497376646
  N      -2.236037     -2.546544      2.305992
  C      -1.013451     -2.979432      1.637183
  C      -0.704199     -4.428235      2.018695
  N      -1.818114     -4.984539      2.824592
  C      -3.028337     -5.281246      1.991012
  C      -4.239534     -5.330998      2.901178
  N      -4.407820     -4.061225      3.611240
  Mo     -2.415293     -3.350457      4.317013
  N      -1.890382     -5.175319      5.516142
  C      -0.822987     -5.910689      4.832051
  C      -1.362743     -6.241759      3.471281
  H      -0.567331     -6.854518      5.326114
  H       0.092544     -5.296519      4.785171
  H      -2.227833     -6.904784      3.592392
  H      -0.627698     -6.748257      2.826777
  H      -5.120914     -5.629880      2.325342
  H      -4.090386     -6.105845      3.676701
  H      -3.166146     -4.494610      1.246479
  H      -2.864597     -6.235653      1.463685
  H      -0.185306     -2.329839      1.961446
  H      -1.086818     -2.865040      0.553015
  H       0.202865     -4.481075      2.634440
  H      -0.551378     -5.065145      1.132471
  C      -3.171147     -1.852494      1.630014
  C      -3.312176     -1.861066      0.203784
  C      -4.380543     -1.267727     -0.431054
  C      -4.557991     -1.592985     -1.881136
  O      -3.616351     -1.788942     -2.631788
  C      -5.342797     -0.500355      0.301041
  C      -6.428560      0.235974     -0.341755
  O      -6.569458      0.377193     -1.552708
  C      -5.155353     -0.362010      1.666354
  C      -4.102772     -1.004586      2.339244
  C      -3.820558     -0.648189      3.679524
  O      -3.008082     -1.239563      4.435612
  C      -5.604843     -3.430698      3.547269
  C      -5.952894     -2.531002      4.602228
  C      -7.207760     -1.965579      4.764823
  C      -7.315519     -1.068836      5.939215
  O      -8.290460     -0.428000      6.299111
  C      -8.257348     -2.268286      3.839874
  C      -9.644171     -1.784140      3.945331
  O     -10.521596     -2.074858      3.132256
  C      -7.906849     -3.055509      2.746220
  C      -6.624864     -3.585365      2.522802
  C      -6.417674     -3.992098      1.130512
  O      -5.350303     -4.196370      0.552552
  C      -2.156012     -5.496499      6.789181
  C      -1.470512     -6.521490      7.530314
  C      -1.888064     -6.971843      8.762827
  C      -1.102127     -8.100187      9.354946
  O       0.025946     -8.386442      8.977146
  C      -3.036548     -6.393019      9.415293
  C      -3.569960     -6.778594     10.722543
  O      -3.124732     -7.632914     11.482386
  C      -3.626273     -5.306076      8.792366
  C      -3.192381     -4.807624      7.544235
  C      -3.679647     -3.555634      7.146813
  O      -3.311184     -2.894080      6.126597
  H      -2.643626     -2.452521     -0.418523
  H      -5.607289     -1.709038     -2.221542
  H      -7.151625      0.702896      0.372060
  H      -5.835718      0.272518      2.242384
  H      -4.287929      0.270124      4.076607
  H      -5.192928     -2.311387      5.348912
  H      -6.356300     -1.001833      6.516536
  H      -9.870590     -1.142861      4.820432
  H      -8.675213     -3.217647      1.984276
  H      -7.373416     -4.036481      0.554549
  H      -0.572705     -6.996974      7.143670
  H      -1.600012     -8.658892     10.171301
  H      -4.482829     -6.194675     11.004487
  H      -4.438766     -4.778120      9.301173
  H      -4.407134     -3.050083      7.803637
  N      -0.716332     -2.794584      4.687928
  N       0.429395     -2.361844      4.732287
  H       0.848888     -2.381116      5.681773
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.955822851324
  N      -2.223015     -2.532964      2.294766
  C      -1.004647     -2.963717      1.616803
  C      -0.680376     -4.407768      2.002611
  N      -1.779383     -4.966217      2.827234
  C      -2.998013     -5.280836      2.013989
  C      -4.196856     -5.331480      2.940464
  N      -4.367789     -4.054415      3.638097
  Mo     -2.374436     -3.322118      4.314130
  N      -1.851397     -5.134123      5.512205
  C      -0.768983     -5.860506      4.840348
  C      -1.302998     -6.212827      3.481326
  H      -0.496038     -6.793147      5.344767
  H       0.134406     -5.230050      4.784863
  H      -2.155687     -6.891125      3.606841
  H      -0.558789     -6.709844      2.839928
  H      -5.083179     -5.646429      2.380820
  H      -4.028834     -6.094596      3.723555
  H      -3.153015     -4.503064      1.263119
  H      -2.832998     -6.238967      1.493362
  H      -0.178039     -2.305332      1.926621
  H      -1.089067     -2.860496      0.532926
  H       0.235629     -4.450658      2.605869
  H      -0.536791     -5.050199      1.119060
  C      -3.171552     -1.852385      1.622802
  C      -3.335147     -1.876807      0.198207
  C      -4.417152     -1.296162     -0.425788
  C      -4.615010     -1.640127     -1.868527
  O      -3.683358     -1.840804     -2.630258
  C      -5.370967     -0.525524      0.313211
  C      -6.470826      0.198766     -0.320287
  O      -6.633006      0.324353     -1.530319
  C      -5.162249     -0.369914      1.673025
  C      -4.096031     -0.999288      2.336075
  C      -3.791826     -0.621979      3.665974
  O      -2.967386     -1.199873      4.418632
  C      -5.569802     -3.431906      3.578828
  C      -5.908788     -2.512596      4.619419
  C      -7.165733     -1.954653      4.790258
  C      -7.261817     -1.030824      5.944860
  O      -8.236481     -0.388965      6.303612
  C      -8.228223     -2.287652      3.889953
  C      -9.617848     -1.815330      4.008331
  O     -10.504644     -2.129347      3.214241
  C      -7.886829     -3.094051      2.807484
  C      -6.603027     -3.615469      2.573779
  C      -6.414297     -4.046608      1.185899
  O      -5.353607     -4.239169      0.591709
  C      -2.160220     -5.476489      6.771092
  C      -1.512701     -6.525159      7.513277
  C      -1.974404     -6.993161      8.723040
  C      -1.219001     -8.140769      9.319349
  O      -0.091599     -8.445685      8.953643
  C      -3.133261     -6.409337      9.352109
  C      -3.720990     -6.816973     10.629578
  O      -3.327984     -7.706608     11.377420
  C      -3.684817     -5.299043      8.735330
  C      -3.206329     -4.784214      7.510043
  C      -3.653553     -3.512531      7.126979
  O      -3.246252     -2.843005      6.126090
  H      -2.672650     -2.470669     -0.428145
  H      -5.668682     -1.761972     -2.192624
  H      -7.186051      0.667384      0.400102
  H      -5.835788      0.268353      2.253072
  H      -4.254201      0.302381      4.055202
  H      -5.138805     -2.266727      5.347378
  H      -6.294418     -0.942556      6.505163
  H      -9.835000     -1.153140      4.870027
  H      -8.665423     -3.279813      2.061346
  H      -7.378539     -4.108588      0.626130
  H      -0.612059     -7.008865      7.144919
  H      -1.734983     -8.689822     10.130694
  H      -4.627115     -6.215761     10.896472
  H      -4.503199     -4.767437      9.230791
  H      -4.378091     -2.998536      7.780305
  N      -0.672421     -2.758789      4.660042
  N       0.473954     -2.322680      4.676076
  H       0.912898     -2.326624      5.616608
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.956173381374
  N      -2.211422     -2.519804      2.285053
  C      -0.998351     -2.948761      1.596575
  C      -0.657825     -4.387119      1.988442
  N      -1.740945     -4.947430      2.832606
  C      -2.967668     -5.280760      2.040502
  C      -4.153299     -5.331295      2.983927
  N      -4.326745     -4.046571      3.667639
  Mo     -2.333645     -3.292562      4.313284
  N      -1.811805     -5.090933      5.510408
  C      -0.715197     -5.808737      4.851345
  C      -1.242867     -6.182568      3.494289
  H      -0.425437     -6.729464      5.366908
  H       0.175802     -5.162496      4.787016
  H      -2.082419     -6.876463      3.624274
  H      -0.489380     -6.669584      2.856122
  H      -5.044349     -5.662381      2.441438
  H      -3.965965     -6.081715      3.774687
  H      -3.140014     -4.512712      1.283061
  H      -2.801698     -6.243040      1.527554
  H      -0.173323     -2.280951      1.889759
  H      -1.095814     -2.858163      0.512947
  H       0.266967     -4.418598      2.578935
  H      -0.522906     -5.035967      1.108369
  C      -3.173842     -1.854083      1.617645
  C      -3.360177     -1.896967      0.195637
  C      -4.455651     -1.330248     -0.418080
  C      -4.673162     -1.694088     -1.852869
  O      -3.751409     -1.905051     -2.623847
  C      -5.401399     -0.555503      0.326585
  C      -6.515060      0.156136     -0.297971
  O      -6.695444      0.269612     -1.506621
  C      -5.171687     -0.381061      1.680376
  C      -4.091840     -0.996191      2.334146
  C      -3.766898     -0.597063      3.653060
  O      -2.930411     -1.160360      4.402694
  C      -5.532970     -3.431005      3.611133
  C      -5.865232     -2.494259      4.637988
  C      -7.124308     -1.943615      4.815639
  C      -7.211741     -0.996184      5.951941
  O      -8.186622     -0.353761      6.309002
  C      -8.196848     -2.303680      3.937335
  C      -9.588975     -1.842228      4.066596
  O     -10.484501     -2.182672      3.293424
  C      -7.862109     -3.126235      2.864996
  C      -6.576449     -3.639349      2.622590
  C      -6.401777     -4.088190      1.238164
  O      -5.346912     -4.275343      0.631938
  C      -2.164005     -5.455098      6.752519
  C      -1.556862     -6.529712      7.491260
  C      -2.062091     -7.014892      8.676463
  C      -1.340427     -8.184481      9.273157
  O      -0.218146     -8.514926      8.913323
  C      -3.228095     -6.423097      9.284455
  C      -3.868534     -6.851128     10.530149
  O      -3.528141     -7.775105     11.261751
  C      -3.739788     -5.288507      8.677548
  C      -3.217825     -4.758287      7.476500
  C      -3.624873     -3.467963      7.109845
  O      -3.180410     -2.792159      6.128339
  H      -2.703801     -2.494290     -0.433869
  H      -5.730775     -1.824399     -2.160032
  H      -7.218981      0.632304      0.428474
  H      -5.838455      0.261742      2.263293
  H      -4.226208      0.332546      4.033837
  H      -5.087554     -2.225020      5.349099
  H      -6.237703     -0.888614      6.496982
  H      -9.800571     -1.167271      4.919670
  H      -8.648586     -3.332193      2.132455
  H      -7.373232     -4.176182      0.694681
  H      -0.656016     -7.024115      7.138644
  H      -1.874869     -8.723336     10.079101
  H      -4.763679     -6.229331     10.786841
  H      -4.561996     -4.751926      9.161173
  H      -4.345757     -2.945824      7.760537
  N      -0.629407     -2.720052      4.633300
  N       0.516339     -2.279954      4.620068
  H       0.976587     -2.273286      5.550134
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.956595243737
  N      -2.200370     -2.508349      2.273783
  C      -0.992525     -2.936458      1.575710
  C      -0.634274     -4.367479      1.977157
  N      -1.701992     -4.928779      2.840004
  C      -2.935637     -5.280503      2.068153
  C      -4.108661     -5.330667      3.027400
  N      -4.284781     -4.039144      3.698424
  Mo     -2.293438     -3.261670      4.312304
  N      -1.772353     -5.044462      5.510013
  C      -0.662477     -5.755526      4.865295
  C      -1.182713     -6.151607      3.510345
  H      -0.357071     -6.663168      5.393749
  H       0.216403     -5.094737      4.791357
  H      -2.008701     -6.861025      3.644663
  H      -0.419634     -6.628552      2.876081
  H      -5.003929     -5.676430      2.501217
  H      -3.902661     -6.069028      3.824535
  H      -3.124328     -4.522110      1.304625
  H      -2.768464     -6.246885      1.563049
  H      -0.169826     -2.257898      1.849958
  H      -1.103288     -2.862359      0.492321
  H       0.298066     -4.385133      2.556280
  H      -0.505485     -5.024232      1.102149
  C      -3.174952     -1.856983      1.609888
  C      -3.381244     -1.918532      0.190671
  C      -4.487773     -1.364383     -0.415040
  C      -4.721715     -1.747409     -1.842018
  O      -3.808547     -1.964455     -2.621575
  C      -5.426300     -0.584318      0.332927
  C      -6.551355      0.116354     -0.284498
  O      -6.751228      0.212413     -1.491581
  C      -5.178500     -0.391377      1.680692
  C      -4.087194     -0.993306      2.327301
  C      -3.745181     -0.572768      3.635511
  O      -2.898630     -1.121246      4.384136
  C      -5.496110     -3.432133      3.647569
  C      -5.822378     -2.481746      4.663476
  C      -7.083909     -1.940325      4.850865
  C      -7.163368     -0.973283      5.971437
  O      -8.139449     -0.334099      6.330910
  C      -8.166121     -2.325547      3.994868
  C      -9.560854     -1.876545      4.137709
  O     -10.464129     -2.239073      3.383819
  C      -7.837970     -3.161207      2.930653
  C      -6.550537     -3.664714      2.677153
  C      -6.391201     -4.130821      1.296282
  O      -5.343125     -4.312287      0.676731
  C      -2.169715     -5.430764      6.732452
  C      -1.607445     -6.534828      7.462516
  C      -2.155591     -7.035386      8.621870
  C      -1.473070     -8.231094      9.214218
  O      -0.361074     -8.594624      8.853846
  C      -3.323323     -6.430081      9.212659
  C      -4.014729     -6.874992     10.425560
  O      -3.731204     -7.835168     11.134144
  C      -3.791878     -5.269893      8.619480
  C      -3.227733     -4.726821      7.443221
  C      -3.593494     -3.418868      7.094291
  O      -3.114073     -2.739458      6.131067
  H      -2.730581     -2.520071     -0.440713
  H      -5.782874     -1.874946     -2.137562
  H      -7.248401      0.595210      0.446728
  H      -5.839063      0.256798      2.264788
  H      -4.203258      0.361472      4.006841
  H      -5.037255     -2.190706      5.357387
  H      -6.183184     -0.848636      6.501448
  H      -9.766388     -1.188629      4.981829
  H      -8.632614     -3.386678      2.212723
  H      -7.369690     -4.241991      0.769999
  H      -0.710869     -7.044692      7.121842
  H      -2.024417     -8.754976     10.018355
  H      -4.895254     -6.230146     10.676022
  H      -4.614512     -4.725474      9.093474
  H      -4.308463     -2.887586      7.743846
  N      -0.588325     -2.677300      4.605301
  N       0.555531     -2.232218      4.561271
  H       1.035268     -2.207490      5.480969
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.957026689511
  N      -2.190758     -2.497310      2.264270
  C      -0.988370     -2.924173      1.556217
  C      -0.611244     -4.347218      1.967768
  N      -1.662901     -4.909827      2.849301
  C      -2.902810     -5.280598      2.097893
  C      -4.063114     -5.330306      3.072817
  N      -4.242492     -4.032163      3.730871
  Mo     -2.253958     -3.230762      4.312891
  N      -1.732761     -4.997793      5.511178
  C      -0.609666     -5.701375      4.880878
  C      -1.121733     -6.119629      3.528029
  H      -0.288353     -6.595235      5.422281
  H       0.256521     -5.025930      4.797458
  H      -1.933457     -6.844732      3.666630
  H      -0.349005     -6.585762      2.897573
  H      -4.962151     -5.690451      2.562969
  H      -3.838456     -6.056452      3.875802
  H      -3.107796     -4.532214      1.328574
  H      -2.734053     -6.251061      1.600954
  H      -0.168583     -2.234604      1.810852
  H      -1.113008     -2.867133      0.473412
  H       0.328299     -4.350026      2.535417
  H      -0.487570     -5.012016      1.098182
  C      -3.177433     -1.860531      1.604360
  C      -3.402659     -1.940638      0.188438
  C      -4.519788     -1.399317     -0.409706
  C      -4.768475     -1.800636     -1.828963
  O      -3.862897     -2.036890     -2.611916
  C      -5.452263     -0.614713      0.341062
  C      -6.588795      0.074544     -0.269027
  O      -6.803874      0.159871     -1.474286
  C      -5.187436     -0.403624      1.682641
  C      -4.084925     -0.992046      2.322370
  C      -3.727506     -0.550624      3.619892
  O      -2.870710     -1.083683      4.367358
  C      -5.458876     -3.433967      3.684781
  C      -5.779700     -2.468857      4.688211
  C      -7.043484     -1.936179      4.884562
  C      -7.115817     -0.949059      5.988272
  O      -8.092328     -0.310520      6.347577
  C      -8.134354     -2.346667      4.051240
  C      -9.531347     -1.909403      4.206930
  O     -10.441686     -2.294380      3.472942
  C      -7.812379     -3.196325      2.996256
  C      -6.523553     -3.691247      2.732694
  C      -6.379128     -4.177336      1.356815
  O      -5.338141     -4.352378      0.723717
  C      -2.175266     -5.406421      6.711374
  C      -1.659951     -6.540927      7.428405
  C      -2.250339     -7.055631      8.560472
  C      -1.609756     -8.278973      9.144450
  O      -0.512473     -8.679664      8.778032
  C      -3.416907     -6.434578      9.136744
  C      -4.158019     -6.893973     10.315286
  O      -3.931450     -7.887687     10.997296
  C      -3.840914     -5.248944      8.560703
  C      -3.235744     -4.694414      7.410268
  C      -3.560301     -3.370008      7.081082
  O      -3.047901     -2.688262      6.135815
  H      -2.757108     -2.546069     -0.444472
  H      -5.832246     -1.937252     -2.110337
  H      -7.275642      0.561127      0.466710
  H      -5.842593      0.249415      2.267450
  H      -4.185790      0.387359      3.981945
  H      -4.987694     -2.155255      5.363955
  H      -6.129182     -0.804751      6.500910
  H      -9.731393     -1.208224      5.041377
  H      -8.614621     -3.441635      2.293354
  H      -7.363829     -4.305688      0.846313
  H      -0.770141     -7.068083      7.096908
  H      -2.177467     -8.787605      9.946723
  H      -5.019570     -6.223598     10.564822
  H      -4.662284     -4.695754      9.026555
  H      -4.268137     -2.829967      7.730973
  N      -0.548932     -2.633225      4.578631
  N       0.591947     -2.182906      4.503791
  H       1.091089     -2.141054      5.412358
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.957524542513
  N      -2.182701     -2.488377      2.255992
  C      -0.986827     -2.915764      1.537247
  C      -0.589706     -4.329492      1.961062
  N      -1.624818     -4.892400      2.861654
  C      -2.870491     -5.282889      2.131290
  C      -4.018073     -5.330648      3.121534
  N      -4.200405     -4.025435      3.765385
  Mo     -2.215505     -3.199639      4.315188
  N      -1.693196     -4.949437      5.514904
  C      -0.558684     -5.647899      4.899661
  C      -1.062469     -6.088373      3.549444
  H      -0.223012     -6.527240      5.455272
  H       0.295677     -4.959662      4.805891
  H      -1.860122     -6.828210      3.692644
  H      -0.280565     -6.544168      2.922916
  H      -4.920490     -5.704501      2.627924
  H      -3.775820     -6.044158      3.930411
  H      -3.091555     -4.545471      1.355836
  H      -2.699975     -6.257882      1.643701
  H      -0.170001     -2.214814      1.769048
  H      -1.127339     -2.878709      0.455530
  H       0.356566     -4.315848      2.517264
  H      -0.470116     -5.003317      1.097918
  C      -3.180295     -1.865439      1.599924
  C      -3.422350     -1.963742      0.187502
  C      -4.549031     -1.435072     -0.404317
  C      -4.809958     -1.853943     -1.816113
  O      -3.910996     -2.095678     -2.605109
  C      -5.476815     -0.646445      0.348005
  C      -6.624039      0.031527     -0.255590
  O      -6.853776      0.105439     -1.458869
  C      -5.197236     -0.417888      1.683528
  C      -4.084400     -0.992718      2.317519
  C      -3.714528     -0.531026      3.604678
  O      -2.848201     -1.048141      4.351763
  C      -5.421692     -3.435833      3.722899
  C      -5.738725     -2.456822      4.713680
  C      -7.005098     -1.933738      4.918464
  C      -7.072517     -0.928212      6.006046
  O      -8.050782     -0.293103      6.366508
  C      -8.102921     -2.368922      4.106757
  C      -9.502311     -1.944272      4.274628
  O     -10.418473     -2.352547      3.560773
  C      -7.785177     -3.230648      3.060315
  C      -6.494650     -3.716137      2.787399
  C      -6.362603     -4.218842      1.415920
  O      -5.327903     -4.390007      0.771617
  C      -2.180673     -5.380224      6.690337
  C      -1.715432     -6.547417      7.387805
  C      -2.345888     -7.074402      8.492317
  C      -1.751070     -8.328027      9.061632
  O      -0.674476     -8.770145      8.681500
  C      -3.505795     -6.433764      9.060102
  C      -4.294019     -6.904592     10.203999
  O      -4.127457     -7.931985     10.852179
  C      -3.883022     -5.222284      8.505907
  C      -3.239504     -4.658542      7.381012
  C      -3.522853     -3.319141      7.073143
  O      -2.981886     -2.636934      6.143461
  H      -2.781010     -2.572833     -0.446206
  H      -5.876346     -1.984762     -2.089852
  H      -7.302380      0.524153      0.484024
  H      -5.848048      0.239616      2.268241
  H      -4.175313      0.409402      3.957592
  H      -4.941191     -2.120787      5.371540
  H      -6.081080     -0.766504      6.503885
  H      -9.698784     -1.232815      5.101171
  H      -8.593560     -3.494605      2.371259
  H      -7.352361     -4.367499      0.920980
  H      -0.836902     -7.095248      7.059976
  H      -2.330750     -8.817564      9.866977
  H      -5.132237     -6.207110     10.458643
  H      -4.699819     -4.658467      8.966880
  H      -4.220917     -2.770325      7.726025
  N      -0.511679     -2.587419      4.551905
  N       0.624553     -2.130147      4.444639
  H       1.146416     -2.077110      5.339620
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.958082108184
  N      -2.174953     -2.481143      2.246996
  C      -0.985367     -2.910496      1.518811
  C      -0.567697     -4.313501      1.957574
  N      -1.587537     -4.875509      2.875738
  C      -2.837946     -5.284510      2.165034
  C      -3.974185     -5.329469      3.168734
  N      -4.158899     -4.017916      3.799852
  Mo     -2.178532     -3.167920      4.317419
  N      -1.655352     -4.899404      5.520065
  C      -0.511640     -5.596311      4.920922
  C      -1.006446     -6.057893      3.573198
  H      -0.164985     -6.461059      5.492186
  H       0.333017     -4.898332      4.817103
  H      -1.791113     -6.810822      3.720404
  H      -0.215793     -6.504350      2.951100
  H      -4.879517     -5.714637      2.689457
  H      -3.716930     -6.032002      3.982299
  H      -3.073657     -4.557959      1.383670
  H      -2.665594     -6.264015      1.687022
  H      -0.172145     -2.197782      1.725813
  H      -1.141597     -2.896825      0.438743
  H       0.383871     -4.281973      2.503892
  H      -0.449737     -4.997219      1.102047
  C      -3.181553     -1.870923      1.593493
  C      -3.437539     -1.986394      0.184293
  C      -4.571705     -1.468821     -0.403360
  C      -4.841050     -1.902664     -1.808853
  O      -3.946413     -2.163620     -2.596841
  C      -5.496048     -0.675989      0.348893
  C      -6.652074     -0.007581     -0.249571
  O      -6.898428      0.049896     -1.450425
  C      -5.204655     -0.431330      1.678826
  C      -4.083356     -0.993665      2.308990
  C      -3.704508     -0.512808      3.586649
  O      -2.830462     -1.014278      4.334955
  C      -5.385552     -3.437839      3.763184
  C      -5.700624     -2.449741      4.745171
  C      -6.970214     -1.939098      4.960804
  C      -7.034911     -0.920747      6.036904
  O      -8.016179     -0.293219      6.402279
  C      -8.073645     -2.396834      4.169007
  C      -9.475844     -1.987777      4.351110
  O     -10.396013     -2.414583      3.653476
  C      -7.758464     -3.265383      3.127453
  C      -6.465791     -3.738732      2.843346
  C      -6.344738     -4.252855      1.474786
  O      -5.315922     -4.418880      0.819948
  C      -2.187841     -5.351348      6.668222
  C      -1.776049     -6.552785      7.339211
  C      -2.444029     -7.089408      8.416805
  C      -1.898883     -8.375148      8.965281
  O      -0.851967     -8.864240      8.560488
  C      -3.590902     -6.425111      8.983141
  C      -4.422632     -6.903352     10.093644
  O      -4.318999     -7.963326     10.700744
  C      -3.919034     -5.187932      8.455275
  C      -3.240271     -4.617888      7.354647
  C      -3.481900     -3.264926      7.068927
  O      -2.916913     -2.584271      6.151695
  H      -2.799526     -2.598964     -0.449405
  H      -5.908986     -2.034459     -2.075578
  H      -7.326677      0.484792      0.493662
  H      -5.852027      0.230652      2.262378
  H      -4.169425      0.429160      3.930346
  H      -4.898820     -2.093567      5.386726
  H      -6.039333     -0.742535      6.520491
  H      -9.669680     -1.267381      5.170485
  H      -8.572102     -3.545974      2.451193
  H      -7.338644     -4.421247      0.994748
  H      -0.914057     -7.124501      7.008162
  H      -2.486625     -8.844057      9.776844
  H      -5.233660     -6.178363     10.359145
  H      -4.727263     -4.611336      8.915399
  H      -4.166775     -2.706814      7.727659
  N      -0.477044     -2.540139      4.524534
  N       0.653314     -2.075434      4.384182
  H       1.197580     -2.009210      5.264684
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.958639742491
  N      -2.167882     -2.475202      2.239501
  C      -0.984309     -2.905902      1.502241
  C      -0.545518     -4.297505      1.956357
  N      -1.550052     -4.858646      2.891575
  C      -2.804427     -5.286449      2.200045
  C      -3.930065     -5.328228      3.216152
  N      -4.117650     -4.010762      3.834885
  Mo     -2.142790     -3.136874      4.320768
  N      -1.618867     -4.850366      5.526844
  C      -0.465893     -5.544991      4.944365
  C      -0.950147     -6.027089      3.598569
  H      -0.109031     -6.394697      5.531773
  H       0.369153     -4.837393      4.832121
  H      -1.721578     -6.792982      3.749103
  H      -0.150448     -6.463665      2.981263
  H      -4.837871     -5.723713      2.750240
  H      -3.659276     -6.020656      4.033777
  H      -3.054417     -4.571317      1.412667
  H      -2.629894     -6.270505      1.732198
  H      -0.175550     -2.181565      1.684706
  H      -1.155812     -2.915630      0.424374
  H       0.410696     -4.247544      2.493046
  H      -0.427884     -4.991039      1.108712
  C      -3.183458     -1.878256      1.588605
  C      -3.452305     -2.011599      0.183026
  C      -4.593417     -1.505559     -0.401357
  C      -4.870593     -1.955321     -1.800162
  O      -3.980294     -2.226513     -2.589825
  C      -5.515191     -0.708418      0.349853
  C      -6.679899     -0.050315     -0.244033
  O      -6.935858      0.000472     -1.443137
  C      -5.213104     -0.447384      1.674188
  C      -4.083825     -0.997020      2.301363
  C      -3.697712     -0.497435      3.569900
  O      -2.816042     -0.982813      4.319544
  C      -5.349712     -3.440885      3.804072
  C      -5.663162     -2.443054      4.776358
  C      -6.935736     -1.944588      5.002571
  C      -6.998195     -0.913197      6.066620
  O      -7.981827     -0.291536      6.435455
  C      -8.044036     -2.424975      4.231092
  C      -9.448656     -2.030948      4.427166
  O     -10.372870     -2.479482      3.748856
  C      -7.731457     -3.301116      3.195130
  C      -6.437031     -3.763166      2.900491
  C      -6.326868     -4.292171      1.536467
  O      -5.304309     -4.452806      0.870777
  C      -2.196119     -5.322936      6.644879
  C      -1.839710     -6.558076      7.283644
  C      -2.544020     -7.102595      8.333991
  C      -2.050988     -8.420198      8.856770
  O      -1.039120     -8.955555      8.422522
  C      -3.674130     -6.413422      8.903549
  C      -4.546680     -6.896391      9.981127
  O      -4.503713     -7.983653     10.545262
  C      -3.952076     -5.151763      8.405736
  C      -3.239851     -4.576912      7.329241
  C      -3.439322     -3.211547      7.067321
  O      -2.852907     -2.533119      6.161169
  H      -2.817461     -2.628399     -0.449760
  H      -5.940256     -2.079678     -2.063161
  H      -7.345144      0.451431      0.501439
  H      -5.857873      0.218884      2.255789
  H      -4.167746      0.445449      3.904461
  H      -4.857596     -2.066506      5.401058
  H      -5.998127     -0.715748      6.533061
  H      -9.640540     -1.303778      5.241002
  H      -8.550033     -3.598607      2.532135
  H      -7.324673     -4.473546      1.069442
  H      -0.997443     -7.154075      6.944209
  H      -2.642274     -8.868080      9.677504
  H      -5.324847     -6.143287     10.265854
  H      -4.749513     -4.561956      8.867821
  H      -4.108777     -2.644589      7.734097
  N      -0.444435     -2.493224      4.498920
  N       0.679306     -2.022064      4.326306
  H       1.243548     -1.939284      5.192645
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.465683920956
  N      -2.171340     -2.476188      2.233086
  C      -0.993729     -2.914570      1.490076
  C      -0.533894     -4.291455      1.966241
  N      -1.529376     -4.850429      2.911478
  C      -2.784589     -5.294350      2.232599
  C      -3.906668     -5.330654      3.253315
  N      -4.094308     -4.007933      3.862369
  Mo     -2.127004     -3.113456      4.326538
  N      -1.596313     -4.807315      5.538241
  C      -0.442797     -5.511009      4.970856
  C      -0.918735     -6.008034      3.627989
  H      -0.085099     -6.348070      5.576328
  H       0.390644     -4.803371      4.849671
  H      -1.681480     -6.782272      3.780082
  H      -0.112310     -6.438190      3.015040
  H      -4.815234     -5.729338      2.791937
  H      -3.633596     -6.018350      4.073913
  H      -3.044015     -4.590846      1.437873
  H      -2.606320     -6.283349      1.776550
  H      -0.189525     -2.178021      1.640765
  H      -1.181569     -2.957735      0.415665
  H       0.422256     -4.220010      2.500410
  H      -0.408446     -4.995596      1.128490
  C      -3.186448     -1.883545      1.579205
  C      -3.452449     -2.022295      0.172884
  C      -4.591608     -1.519334     -0.418154
  C      -4.858016     -1.969610     -1.818666
  O      -3.961608     -2.257182     -2.595866
  C      -5.518127     -0.721966      0.327408
  C      -6.682718     -0.064572     -0.268891
  O      -6.938684     -0.012921     -1.467897
  C      -5.220629     -0.457040      1.651783
  C      -4.092114     -1.001442      2.285054
  C      -3.715219     -0.494028      3.552782
  O      -2.834269     -0.968231      4.310294
  C      -5.330876     -3.445418      3.835444
  C      -5.645692     -2.444711      4.803608
  C      -6.921332     -1.958027      5.038158
  C      -6.985607     -0.922861      6.098963
  O      -7.973729     -0.313275      6.475635
  C      -8.031074     -2.452728      4.277489
  C      -9.438099     -2.072179      4.482918
  O     -10.362793     -2.533350      3.813905
  C      -7.716794     -3.327713      3.241102
  C      -6.420107     -3.778472      2.938858
  C      -6.313944     -4.308514      1.574551
  O      -5.294053     -4.464011      0.903798
  C      -2.204816     -5.296842      6.632204
  C      -1.895995     -6.565402      7.226594
  C      -2.612963     -7.114060      8.266313
  C      -2.166190     -8.463541      8.749365
  O      -1.211207     -9.048142      8.254308
  C      -3.707751     -6.397449      8.867807
  C      -4.593595     -6.880428      9.935367
  O      -4.599719     -7.991255     10.452651
  C      -3.945751     -5.114811      8.404115
  C      -3.224563     -4.539865      7.334135
  C      -3.394338     -3.167318      7.089408
  O      -2.813508     -2.491356      6.177171
  H      -2.814299     -2.637881     -0.457728
  H      -5.925725     -2.078072     -2.095578
  H      -7.347515      0.437176      0.477113
  H      -5.867726      0.210542      2.229371
  H      -4.197091      0.444796      3.881940
  H      -4.839228     -2.054521      5.418513
  H      -5.984343     -0.715048      6.558001
  H      -9.630703     -1.341899      5.293771
  H      -8.536712     -3.633693      2.583565
  H      -7.313072     -4.499940      1.114457
  H      -1.086869     -7.187769      6.854533
  H      -2.737033     -8.889156      9.595971
  H      -5.331857     -6.102800     10.257628
  H      -4.721386     -4.511019      8.884811
  H      -4.039042     -2.593045      7.773975
  N      -0.435136     -2.450863      4.479999
  N       0.679318     -1.967775      4.277235
  H       1.270663     -1.888621      5.125443
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.959629876864
  N      -2.176812     -2.479593      2.227048
  C      -1.004692     -2.926823      1.479767
  C      -0.524816     -4.288417      1.978033
  N      -1.513067     -4.844949      2.931298
  C      -2.768326     -5.303447      2.263208
  C      -3.888409     -5.334260      3.286778
  N      -4.075438     -4.006782      3.887473
  Mo     -2.115953     -3.093323      4.332282
  N      -1.577825     -4.767551      5.549712
  C      -0.425574     -5.482362      4.996648
  C      -0.893965     -5.992730      3.656957
  H      -0.068954     -6.307410      5.619652
  H       0.407952     -4.776783      4.866469
  H      -1.649214     -6.774028      3.810330
  H      -0.081615     -6.417409      3.048083
  H      -4.797469     -5.734428      2.827929
  H      -3.615218     -6.018610      4.109854
  H      -3.035706     -4.610989      1.461477
  H      -2.586088     -6.297027      1.818584
  H      -0.205396     -2.179223      1.598412
  H      -1.207693     -3.004422      0.410008
  H       0.430087     -4.195842      2.510971
  H      -0.390154     -5.002595      1.150246
  C      -3.189215     -1.888898      1.568943
  C      -3.449041     -2.029584      0.160815
  C      -4.584083     -1.527051     -0.438721
  C      -4.836027     -1.973826     -1.842792
  O      -3.931953     -2.277247     -2.605332
  C      -5.516494     -0.730324      0.300620
  C      -6.678762     -0.070807     -0.299365
  O      -6.931272     -0.014069     -1.498817
  C      -5.226738     -0.464927      1.626343
  C      -4.101126     -1.006461      2.267353
  C      -3.736445     -0.494080      3.536070
  O      -2.858157     -0.958778      4.302491
  C      -5.316225     -3.450918      3.864349
  C      -5.633279     -2.449548      4.830308
  C      -6.911953     -1.974842      5.072881
  C      -6.979124     -0.938681      6.133122
  O      -7.971806     -0.341790      6.517818
  C      -8.022180     -2.481638      4.320450
  C      -9.431547     -2.114539      4.534312
  O     -10.355822     -2.586600      3.872457
  C      -7.705190     -3.353081      3.281954
  C      -6.406176     -3.792345      2.972696
  C      -6.302441     -4.320554      1.607115
  O      -5.284412     -4.469921      0.932393
  C      -2.213976     -5.271808      6.620920
  C      -1.950758     -6.569836      7.169638
  C      -2.674606     -7.121427      8.203181
  C      -2.272354     -8.499410      8.644885
  O      -1.382040     -9.126621      8.085816
  C      -3.729563     -6.379982      8.842357
  C      -4.622052     -6.861398      9.905939
  O      -4.674287     -7.990580     10.378283
  C      -3.930635     -5.079547      8.412152
  C      -3.207220     -4.505817      7.343721
  C      -3.350590     -3.127693      7.113945
  O      -2.780182     -2.453302      6.193108
  H      -2.806467     -2.642748     -0.467608
  H      -5.900532     -2.063509     -2.137446
  H      -7.343832      0.430522      0.446809
  H      -5.876877      0.203364      2.199791
  H      -4.230909      0.439713      3.860818
  H      -4.826770     -2.047629      5.437382
  H      -5.977271     -0.721759      6.586300
  H      -9.625733     -1.382975      5.343596
  H      -8.525619     -3.665709      2.628092
  H      -7.302252     -4.520140      1.152050
  H      -1.178002     -7.215367      6.760833
  H      -2.814487     -8.906496      9.518976
  H      -5.317973     -6.063084     10.268947
  H      -4.682093     -4.463021      8.914606
  H      -3.969214     -2.547432      7.817184
  N      -0.431359     -2.411990      4.462419
  N       0.672821     -1.916209      4.230937
  H       1.291063     -1.842624      5.060020
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.960078219251
  N      -2.162297     -2.467575      2.224435
  C      -0.991750     -2.900491      1.469712
  C      -0.501767     -4.260547      1.968390
  N      -1.477602     -4.822173      2.933740
  C      -2.734572     -5.292928      2.276042
  C      -3.846382     -5.324067      3.308870
  N      -4.040737     -3.995490      3.902169
  Mo     -2.085415     -3.075161      4.331831
  N      -1.561177     -4.753126      5.548121
  C      -0.387057     -5.437079      5.007054
  C      -0.836581     -5.959964      3.661214
  H      -0.010592     -6.250022      5.634957
  H       0.426323     -4.706327      4.886446
  H      -1.577051     -6.755941      3.811519
  H      -0.013177     -6.369547      3.057936
  H      -4.756310     -5.733022      2.860930
  H      -3.559924     -6.002757      4.132579
  H      -3.010198     -4.607431      1.471488
  H      -2.553641     -6.288773      1.837425
  H      -0.196955     -2.148610      1.593752
  H      -1.196293     -2.970427      0.398012
  H       0.457548     -4.162296      2.492210
  H      -0.369250     -4.976259      1.141215
  C      -3.190976     -1.897167      1.575959
  C      -3.470277     -2.065505      0.176845
  C      -4.614053     -1.576866     -0.415883
  C      -4.887595     -2.044614     -1.809389
  O      -3.997134     -2.357232     -2.584325
  C      -5.539958     -0.770104      0.323109
  C      -6.710838     -0.123783     -0.272469
  O      -6.986463     -0.102062     -1.467901
  C      -5.233731     -0.484144      1.642031
  C      -4.097095     -1.012633      2.276060
  C      -3.715681     -0.482977      3.535060
  O      -2.824974     -0.935705      4.294520
  C      -5.284304     -3.449961      3.884359
  C      -5.600711     -2.445914      4.848603
  C      -6.880558     -1.977932      5.099056
  C      -6.946660     -0.941209      6.158227
  O      -7.938146     -0.345784      6.547957
  C      -7.992011     -2.492718      4.356291
  C      -9.402170     -2.132545      4.579977
  O     -10.329175     -2.611983      3.927681
  C      -7.679961     -3.366798      3.318512
  C      -6.381564     -3.802308      3.003026
  C      -6.286301     -4.343521      1.642351
  O      -5.273571     -4.505102      0.963035
  C      -2.230663     -5.269758      6.591939
  C      -2.009132     -6.581684      7.121524
  C      -2.763564     -7.128024      8.136626
  C      -2.406813     -8.521789      8.563887
  O      -1.547474     -9.179444      7.992153
  C      -3.802751     -6.363145      8.775288
  C      -4.718180     -6.833744      9.824357
  O      -4.807095     -7.967152     10.280136
  C      -3.967556     -5.054164      8.358443
  C      -3.225053     -4.488148      7.300868
  C      -3.328355     -3.100684      7.094618
  O      -2.726202     -2.429557      6.192126
  H      -2.836507     -2.692043     -0.448123
  H      -5.957305     -2.135073     -2.085997
  H      -7.377631      0.373984      0.474804
  H      -5.880211      0.189578      2.212857
  H      -4.204083      0.457229      3.851648
  H      -4.792314     -2.039476      5.450046
  H      -5.940103     -0.707535      6.592974
  H      -9.594594     -1.399488      5.388590
  H      -8.504397     -3.686040      2.673293
  H      -7.289281     -4.547107      1.195587
  H      -1.246336     -7.239939      6.711969
  H      -2.955742     -8.915233      9.440412
  H      -5.388640     -6.019420     10.200028
  H      -4.709793     -4.424973      8.859421
  H      -3.931683     -2.512330      7.804310
  N      -0.398241     -2.393573      4.457486
  N       0.710810     -1.918773      4.219282
  H       1.320065     -1.817938      5.053041
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.960985189463
  N      -2.166987     -2.464908      2.223256
  C      -0.997167     -2.895256      1.467445
  C      -0.504736     -4.251794      1.976002
  N      -1.483858     -4.814290      2.937260
  C      -2.737758     -5.282274      2.269250
  C      -3.857546     -5.311725      3.294064
  N      -4.051748     -3.986513      3.890552
  Mo     -2.099964     -3.069328      4.333033
  N      -1.576896     -4.754147      5.554020
  C      -0.409468     -5.441498      5.014737
  C      -0.848415     -5.955221      3.664531
  H      -0.043338     -6.257166      5.648610
  H       0.409203     -4.713829      4.908185
  H      -1.593370     -6.748433      3.806151
  H      -0.022782     -6.365884      3.066109
  H      -4.765868     -5.712262      2.836314
  H      -3.583543     -5.999127      4.115455
  H      -3.006144     -4.596132      1.463154
  H      -2.559089     -6.278661      1.833060
  H      -0.202872     -2.142493      1.592422
  H      -1.204903     -2.962602      0.393417
  H       0.450486     -4.148889      2.505975
  H      -0.362149     -4.967588      1.149933
  C      -3.193781     -1.899055      1.572626
  C      -3.460853     -2.079852      0.176085
  C      -4.597996     -1.596012     -0.431145
  C      -4.864607     -2.073661     -1.823606
  O      -3.972436     -2.395255     -2.593418
  C      -5.530532     -0.781243      0.293135
  C      -6.695901     -0.139532     -0.315724
  O      -6.955938     -0.115077     -1.514422
  C      -5.236028     -0.488602      1.615174
  C      -4.106317     -1.017057      2.264187
  C      -3.741503     -0.493072      3.532005
  O      -2.853196     -0.945209      4.296244
  C      -5.294997     -3.445460      3.878765
  C      -5.611156     -2.456712      4.859411
  C      -6.889568     -1.983734      5.109641
  C      -6.955646     -0.968061      6.188059
  O      -7.946047     -0.383294      6.596143
  C      -7.997973     -2.474437      4.349105
  C      -9.406647     -2.103062      4.567733
  O     -10.333608     -2.562266      3.901344
  C      -7.688827     -3.336267      3.300090
  C      -6.393159     -3.781752      2.988817
  C      -6.294184     -4.317715      1.627160
  O      -5.279324     -4.494499      0.955732
  C      -2.230023     -5.267377      6.606545
  C      -2.007397     -6.585287      7.114804
  C      -2.748938     -7.135922      8.138269
  C      -2.404987     -8.539360      8.538129
  O      -1.575353     -9.207617      7.936890
  C      -3.769017     -6.366819      8.802230
  C      -4.659534     -6.841580      9.870816
  O      -4.739001     -7.978280     10.319757
  C      -3.935441     -5.053366      8.397363
  C      -3.204595     -4.482872      7.333391
  C      -3.309345     -3.096905      7.125750
  O      -2.742732     -2.429058      6.201420
  H      -2.824362     -2.716288     -0.436882
  H      -5.933448     -2.154551     -2.108060
  H      -7.357725      0.381194      0.420827
  H      -5.888993      0.187454      2.175116
  H      -4.236547      0.443568      3.849255
  H      -4.803760     -2.072520      5.476753
  H      -5.950558     -0.756124      6.638090
  H      -9.598382     -1.381558      5.387134
  H      -8.512507     -3.637899      2.645955
  H      -7.296863     -4.490126      1.166118
  H      -1.258271     -7.243538      6.675998
  H      -2.942463     -8.935999      9.420914
  H      -5.323246     -6.031137     10.266798
  H      -4.664189     -4.423691      8.916485
  H      -3.893459     -2.505429      7.849241
  N      -0.413384     -2.387034      4.465848
  N       0.697033     -1.921991      4.230960
  H       1.289039     -1.793008      5.074338
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.961234680291
  N      -2.172002     -2.462804      2.231909
  C      -1.009358     -2.900202      1.466423
  C      -0.514014     -4.250979      1.985340
  N      -1.493065     -4.814151      2.943399
  C      -2.745918     -5.280020      2.268596
  C      -3.871407     -5.303702      3.287357
  N      -4.069788     -3.978016      3.875843
  Mo     -2.114310     -3.063616      4.337710
  N      -1.599908     -4.756389      5.560560
  C      -0.437384     -5.446286      5.023910
  C      -0.865337     -5.955542      3.672540
  H      -0.078773     -6.260731      5.665689
  H       0.384717     -4.720214      4.928158
  H      -1.616499     -6.744225      3.805402
  H      -0.036877     -6.368615      3.080220
  H      -4.775809     -5.704685      2.822660
  H      -3.610408     -5.990056      4.114665
  H      -3.008898     -4.593754      1.461285
  H      -2.568836     -6.276639      1.834347
  H      -0.210342     -2.150493      1.580206
  H      -1.234653     -2.961176      0.393843
  H       0.436165     -4.138074      2.522359
  H      -0.358922     -4.966723      1.161051
  C      -3.196469     -1.891773      1.583390
  C      -3.449308     -2.072070      0.188381
  C      -4.586389     -1.597909     -0.425326
  C      -4.846595     -2.082074     -1.817866
  O      -3.951248     -2.394876     -2.587175
  C      -5.528956     -0.788675      0.291361
  C      -6.697054     -0.160436     -0.323444
  O      -6.968008     -0.164358     -1.519736
  C      -5.244882     -0.494703      1.617348
  C      -4.116776     -1.018460      2.274382
  C      -3.767675     -0.507331      3.551297
  O      -2.874578     -0.960932      4.310172
  C      -5.311831     -3.439054      3.858425
  C      -5.631198     -2.459772      4.848328
  C      -6.908047     -1.974772      5.085452
  C      -6.979135     -0.976800      6.178131
  O      -7.960522     -0.358406      6.557898
  C      -8.009065     -2.440147      4.300609
  C      -9.415568     -2.049523      4.499840
  O     -10.338261     -2.487691      3.813538
  C      -7.697673     -3.297609      3.248343
  C      -6.404300     -3.758619      2.951988
  C      -6.291770     -4.285827      1.588584
  O      -5.269063     -4.483610      0.934901
  C      -2.226366     -5.267388      6.627789
  C      -1.997960     -6.592317      7.111813
  C      -2.720242     -7.151091      8.145598
  C      -2.380030     -8.563904      8.509248
  O      -1.574145     -9.230159      7.874703
  C      -3.720753     -6.382307      8.842629
  C      -4.584427     -6.862256      9.930212
  O      -4.642944     -7.998203     10.385279
  C      -3.889319     -5.062538      8.455455
  C      -3.178414     -4.484965      7.381307
  C      -3.289590     -3.101066      7.171151
  O      -2.770071     -2.437446      6.221435
  H      -2.803636     -2.705251     -0.418474
  H      -5.914236     -2.179805     -2.101876
  H      -7.372797      0.347245      0.410346
  H      -5.906778      0.176161      2.172500
  H      -4.274014      0.418750      3.880281
  H      -4.828739     -2.099303      5.485345
  H      -5.969503     -0.745285      6.609083
  H      -9.611182     -1.339518      5.328392
  H      -8.515592     -3.581188      2.579467
  H      -7.289750     -4.438192      1.110181
  H      -1.265039     -7.247740      6.640537
  H      -2.890951     -8.968424      9.404142
  H      -5.216874     -6.048083     10.367595
  H      -4.601618     -4.434410      8.997821
  H      -3.851202     -2.508571      7.912544
  N      -0.425095     -2.390004      4.467560
  N       0.682753     -1.923916      4.230432
  H       1.286926     -1.840329      5.071548
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.961397204496
  N      -2.159382     -2.454399      2.232909
  C      -1.004081     -2.891298      1.454503
  C      -0.501877     -4.236889      1.979366
  N      -1.472458     -4.802007      2.943668
  C      -2.727502     -5.273805      2.274270
  C      -3.848575     -5.293372      3.297638
  N      -4.058670     -3.964680      3.870809
  Mo     -2.097027     -3.046824      4.333470
  N      -1.604400     -4.749015      5.558242
  C      -0.425403     -5.416836      5.031081
  C      -0.836387     -5.935318      3.677327
  H      -0.053205     -6.220456      5.678656
  H       0.381902     -4.672882      4.944752
  H      -1.583016     -6.728992      3.806148
  H      -0.000091     -6.342515      3.092445
  H      -4.749971     -5.708541      2.839435
  H      -3.581872     -5.967842      4.133275
  H      -2.993557     -4.590747      1.465845
  H      -2.552162     -6.271376      1.842733
  H      -0.202294     -2.143439      1.561951
  H      -1.243620     -2.939943      0.384258
  H       0.447751     -4.111927      2.514915
  H      -0.339969     -4.954252      1.157608
  C      -3.195248     -1.888064      1.595410
  C      -3.459639     -2.080645      0.207271
  C      -4.608977     -1.623074     -0.395077
  C      -4.889480     -2.128539     -1.776564
  O      -4.005478     -2.439792     -2.558646
  C      -5.549424     -0.815379      0.325205
  C      -6.733213     -0.210350     -0.279948
  O      -7.016304     -0.224606     -1.473292
  C      -5.251158     -0.506822      1.646099
  C      -4.111098     -1.016836      2.293416
  C      -3.750632     -0.503296      3.565757
  O      -2.841977     -0.953529      4.308486
  C      -5.302654     -3.435358      3.850813
  C      -5.624223     -2.454129      4.839477
  C      -6.900335     -1.962743      5.068483
  C      -6.972584     -0.962526      6.157519
  O      -7.963889     -0.392188      6.584472
  C      -7.998038     -2.424983      4.278877
  C      -9.403395     -2.024768      4.468091
  O     -10.322602     -2.445492      3.766250
  C      -7.688032     -3.291247      3.233248
  C      -6.396217     -3.760467      2.944609
  C      -6.281451     -4.301234      1.587178
  O      -5.257796     -4.516461      0.939753
  C      -2.231718     -5.263840      6.622032
  C      -2.021677     -6.596893      7.090835
  C      -2.754946     -7.155081      8.117889
  C      -2.436650     -8.577427      8.459729
  O      -1.643461     -9.248873      7.814385
  C      -3.743018     -6.375398      8.824856
  C      -4.611877     -6.847648      9.910980
  O      -4.710146     -7.990086     10.343422
  C      -3.890770     -5.049247      8.451028
  C      -3.177823     -4.473531      7.378130
  C      -3.269413     -3.085409      7.177666
  O      -2.753466     -2.427169      6.224953
  H      -2.815567     -2.715408     -0.399323
  H      -5.960099     -2.273879     -2.026996
  H      -7.395253      0.316283      0.453350
  H      -5.913508      0.162081      2.202882
  H      -4.256098      0.420019      3.902458
  H      -4.823376     -2.100364      5.481495
  H      -5.976388     -0.792371      6.645733
  H      -9.598714     -1.303545      5.287026
  H      -8.504961     -3.575266      2.563629
  H      -7.278726     -4.449447      1.105787
  H      -1.298975     -7.256305      6.610291
  H      -2.947426     -8.984148      9.353634
  H      -5.246796     -6.030438     10.339012
  H      -4.592424     -4.415378      9.000548
  H      -3.811292     -2.488471      7.930852
  N      -0.400839     -2.387957      4.454885
  N       0.710920     -1.935301      4.213246
  H       1.326615     -1.893641      5.049725
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.961880284122
  N      -2.154872     -2.459950      2.222710
  C      -0.993325     -2.895253      1.453654
  C      -0.490487     -4.239401      1.980252
  N      -1.467044     -4.802784      2.940442
  C      -2.720777     -5.272307      2.269049
  C      -3.843814     -5.297232      3.289818
  N      -4.052906     -3.970583      3.873867
  Mo     -2.093303     -3.047869      4.327082
  N      -1.594957     -4.744600      5.557199
  C      -0.418001     -5.423919      5.029036
  C      -0.834854     -5.938793      3.675004
  H      -0.051269     -6.232492      5.672860
  H       0.395943     -4.688565      4.939031
  H      -1.583347     -6.730324      3.806963
  H      -0.001403     -6.349118      3.087669
  H      -4.745696     -5.709140      2.828452
  H      -3.573984     -5.976571      4.119498
  H      -2.985949     -4.586443      1.462359
  H      -2.543104     -6.268862      1.834145
  H      -0.195481     -2.143285      1.562262
  H      -1.221243     -2.955966      0.383688
  H       0.457584     -4.114248      2.518379
  H      -0.326579     -4.958559      1.160806
  C      -3.189041     -1.892165      1.580339
  C      -3.460091     -2.082671      0.189115
  C      -4.606729     -1.614692     -0.411553
  C      -4.889549     -2.114554     -1.793661
  O      -4.006277     -2.419446     -2.579334
  C      -5.539932     -0.801388      0.311875
  C      -6.719263     -0.184026     -0.291658
  O      -6.995491     -0.182674     -1.486957
  C      -5.238004     -0.496813      1.631074
  C      -4.100246     -1.013196      2.275885
  C      -3.736519     -0.497398      3.545587
  O      -2.835347     -0.951644      4.295102
  C      -5.299784     -3.444452      3.864940
  C      -5.620244     -2.466282      4.856603
  C      -6.897686     -1.986188      5.099189
  C      -6.967942     -0.989119      6.192751
  O      -7.955217     -0.400323      6.603565
  C      -7.999773     -2.457611      4.319518
  C      -9.406595     -2.068975      4.521275
  O     -10.329426     -2.502864      3.832388
  C      -7.690574     -3.319697      3.270464
  C      -6.397007     -3.776735      2.968985
  C      -6.290743     -4.318495      1.610888
  O      -5.271831     -4.516072      0.950508
  C      -2.234514     -5.258582      6.615543
  C      -2.030136     -6.590374      7.092991
  C      -2.769811     -7.143739      8.117258
  C      -2.455016     -8.564107      8.474862
  O      -1.653748     -9.239718      7.843882
  C      -3.761927     -6.362590      8.812308
  C      -4.640537     -6.833564      9.891089
  O      -4.745965     -7.976870     10.318811
  C      -3.907039     -5.038284      8.432637
  C      -3.185654     -4.465564      7.363621
  C      -3.275974     -3.076854      7.160644
  O      -2.746744     -2.418798      6.212179
  H      -2.822746     -2.720343     -0.420899
  H      -5.961239     -2.241947     -2.048950
  H      -7.375887      0.346563      0.442919
  H      -5.895347      0.175639      2.190119
  H      -4.238739      0.428838      3.878858
  H      -4.815583     -2.103805      5.489890
  H      -5.962908     -0.781682      6.646342
  H      -9.600663     -1.351795      5.343975
  H      -8.511319     -3.611399      2.608493
  H      -7.291172     -4.475615      1.139349
  H      -1.306239     -7.253709      6.621514
  H      -2.985678     -8.968046      9.358741
  H      -5.291096     -6.019223     10.300491
  H      -4.613885     -4.403268      8.974734
  H      -3.823394     -2.479012      7.908363
  N      -0.400491     -2.380980      4.450520
  N       0.714092     -1.928083      4.210910
  H       1.313951     -1.833369      5.054028
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.961655019708
  N      -2.155628     -2.462938      2.222699
  C      -0.992556     -2.898409      1.456723
  C      -0.487114     -4.241242      1.984281
  N      -1.466898     -4.804945      2.941199
  C      -2.719850     -5.273803      2.269258
  C      -3.845456     -5.300318      3.287075
  N      -4.054433     -3.973070      3.873852
  Mo     -2.095293     -3.050138      4.327333
  N      -1.593241     -4.746064      5.559094
  C      -0.418836     -5.434273      5.029781
  C      -0.838389     -5.943774      3.674918
  H      -0.057963     -6.247449      5.670893
  H       0.401013     -4.705910      4.939064
  H      -1.588784     -6.733559      3.806855
  H      -0.006666     -6.355578      3.085685
  H      -4.746213     -5.711288      2.822205
  H      -3.575945     -5.980910      4.115347
  H      -2.984173     -4.587230      1.462680
  H      -2.540196     -6.270184      1.833453
  H      -0.197059     -2.143314      1.561356
  H      -1.217140     -2.968948      0.387804
  H       0.459463     -4.114004      2.524458
  H      -0.320086     -4.961031      1.166282
  C      -3.189720     -1.894301      1.579414
  C      -3.466006     -2.080690      0.185964
  C      -4.613162     -1.607573     -0.410617
  C      -4.898073     -2.101503     -1.793732
  O      -4.015278     -2.397983     -2.583282
  C      -5.542286     -0.794279      0.317830
  C      -6.720335     -0.170266     -0.282966
  O      -7.003543     -0.176193     -1.476776
  C      -5.237541     -0.494512      1.636108
  C      -4.099528     -1.014200      2.276855
  C      -3.734185     -0.500782      3.546239
  O      -2.836046     -0.959693      4.297108
  C      -5.301163     -3.444396      3.860749
  C      -5.622547     -2.460358      4.845762
  C      -6.899899     -1.979573      5.085255
  C      -6.971529     -0.977315      6.174966
  O      -7.961794     -0.393606      6.585621
  C      -8.001730     -2.456286      4.306909
  C      -9.408691     -2.066006      4.503695
  O     -10.330562     -2.504379      3.816385
  C      -7.689184     -3.321267      3.261458
  C      -6.394480     -3.777751      2.962884
  C      -6.285156     -4.319747      1.604821
  O      -5.265207     -4.507729      0.943194
  C      -2.236420     -5.261372      6.615580
  C      -2.031710     -6.593159      7.094749
  C      -2.768666     -7.146047      8.120620
  C      -2.453678     -8.566016      8.483146
  O      -1.646039     -9.239956      7.858529
  C      -3.760719     -6.366825      8.814568
  C      -4.640150     -6.840686      9.891443
  O      -4.696108     -7.970967     10.360810
  C      -3.906895     -5.042691      8.435068
  C      -3.186147     -4.469343      7.365970
  C      -3.278221     -3.080541      7.162535
  O      -2.749858     -2.421871      6.212742
  H      -2.831779     -2.716728     -0.428867
  H      -5.970309     -2.224893     -2.048858
  H      -7.385477      0.342390      0.456127
  H      -5.892355      0.177615      2.198882
  H      -4.234795      0.425313      3.881829
  H      -4.817574     -2.092422      5.476273
  H      -5.969379     -0.775388      6.636483
  H      -9.603819     -1.344635      5.322440
  H      -8.508457     -3.615328      2.598420
  H      -7.284557     -4.481485      1.132942
  H      -1.308521     -7.256958      6.623504
  H      -2.996328     -8.972599      9.358594
  H      -5.245968     -6.014559     10.343524
  H      -4.614140     -4.408605      8.978045
  H      -3.824341     -2.483345      7.911267
  N      -0.404999     -2.380065      4.453947
  N       0.712248     -1.927229      4.217757
  H       1.306665     -1.816862      5.062125
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962098101095
  N      -2.155150     -2.460632      2.225741
  C      -0.995784     -2.896497      1.454165
  C      -0.488672     -4.238554      1.982244
  N      -1.464738     -4.802969      2.941866
  C      -2.718455     -5.274472      2.271993
  C      -3.842532     -5.299206      3.291513
  N      -4.054467     -3.970786      3.872404
  Mo     -2.094010     -3.046376      4.328038
  N      -1.596065     -4.744839      5.559168
  C      -0.418680     -5.427122      5.031625
  C      -0.833352     -5.939049      3.676399
  H      -0.055055     -6.237946      5.674397
  H       0.397497     -4.693770      4.944386
  H      -1.582200     -6.730497      3.806968
  H       0.000674     -6.348848      3.089243
  H      -4.742513     -5.714254      2.829229
  H      -3.571860     -5.975600      4.123228
  H      -2.983953     -4.589573      1.464532
  H      -2.539040     -6.271249      1.837808
  H      -0.198858     -2.142477      1.555903
  H      -1.227630     -2.962319      0.385679
  H       0.458514     -4.109245      2.521011
  H      -0.321343     -4.958382      1.164210
  C      -3.191592     -1.892903      1.586014
  C      -3.467846     -2.081497      0.194393
  C      -4.617526     -1.613120     -0.400615
  C      -4.905980     -2.112295     -1.781459
  O      -4.025547     -2.406710     -2.574166
  C      -5.547640     -0.801101      0.327724
  C      -6.728577     -0.183557     -0.272923
  O      -7.011407     -0.191391     -1.466738
  C      -5.241734     -0.498367      1.645636
  C      -4.101660     -1.015271      2.285532
  C      -3.735988     -0.503638      3.555485
  O      -2.833155     -0.961843      4.301410
  C      -5.300646     -3.442918      3.856172
  C      -5.621711     -2.457396      4.840105
  C      -6.898539     -1.973385      5.076428
  C      -6.970361     -0.971598      6.165847
  O      -7.958479     -0.380123      6.570577
  C      -7.999403     -2.447640      4.295781
  C      -9.405527     -2.052488      4.488731
  O     -10.327255     -2.488325      3.799576
  C      -7.687777     -3.315225      3.252130
  C      -6.393858     -3.775517      2.956626
  C      -6.283146     -4.318438      1.599258
  O      -5.262182     -4.514752      0.941524
  C      -2.236009     -5.261579      6.616482
  C      -2.031510     -6.594623      7.091519
  C      -2.767121     -7.148756      8.117929
  C      -2.453687     -8.570661      8.472522
  O      -1.643883     -9.241022      7.846844
  C      -3.755873     -6.368553      8.817599
  C      -4.630420     -6.840152      9.899422
  O      -4.717778     -7.978936     10.343178
  C      -3.901500     -5.043538      8.440271
  C      -3.183274     -4.469454      7.370199
  C      -3.273086     -3.080320      7.169143
  O      -2.750278     -2.422348      6.217308
  H      -2.832318     -2.717709     -0.419189
  H      -5.978522     -2.250083     -2.028217
  H      -7.391432      0.335139      0.464200
  H      -5.897746      0.172687      2.208064
  H      -4.237038      0.420939      3.894385
  H      -4.817051     -2.092973      5.472860
  H      -5.966880     -0.764620      6.622517
  H      -9.600651     -1.331630      5.307969
  H      -8.506614     -3.607517      2.587916
  H      -7.282036     -4.482161      1.126809
  H      -1.309201     -7.257313      6.616710
  H      -2.991775     -8.979161      9.349674
  H      -5.266832     -6.022147     10.323531
  H      -4.605454     -4.409140      8.986988
  H      -3.813792     -2.483042      7.922040
  N      -0.402178     -2.379418      4.451982
  N       0.714520     -1.927851      4.214568
  H       1.317043     -1.843923      5.056311
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962179437157
  N      -2.151949     -2.461384      2.222710
  C      -0.993691     -2.898091      1.449731
  C      -0.485031     -4.238258      1.980768
  N      -1.460795     -4.801751      2.940634
  C      -2.714966     -5.272036      2.270246
  C      -3.838851     -5.297381      3.289650
  N      -4.052039     -3.969850      3.871652
  Mo     -2.090418     -3.041835      4.324668
  N      -1.596244     -4.740264      5.558332
  C      -0.417863     -5.422552      5.032787
  C      -0.829869     -5.936445      3.677303
  H      -0.054863     -6.232672      5.676769
  H       0.397820     -4.688308      4.947252
  H      -1.578527     -6.728138      3.807670
  H       0.005437     -6.346366      3.092069
  H      -4.738597     -5.712959      2.827153
  H      -3.567628     -5.973658      4.121273
  H      -2.980006     -4.585825      1.463621
  H      -2.536055     -6.268208      1.834676
  H      -0.196808     -2.143560      1.547960
  H      -1.228045     -2.965412      0.381908
  H       0.461524     -4.106367      2.520143
  H      -0.315733     -4.959362      1.164256
  C      -3.189444     -1.893175      1.584457
  C      -3.468812     -2.083044      0.193766
  C      -4.619650     -1.614383     -0.398662
  C      -4.914189     -2.117677     -1.776776
  O      -4.037420     -2.408969     -2.574486
  C      -5.546560     -0.799902      0.330631
  C      -6.727737     -0.183111     -0.269882
  O      -7.008826     -0.190622     -1.464105
  C      -5.237377     -0.495453      1.647276
  C      -4.096455     -1.013310      2.285063
  C      -3.728168     -0.502914      3.554329
  O      -2.824392     -0.963815      4.298013
  C      -5.298761     -3.444373      3.857564
  C      -5.621760     -2.463828      4.846074
  C      -6.899255     -1.982216      5.083475
  C      -6.972920     -0.985955      6.177596
  O      -7.962197     -0.398794      6.585807
  C      -7.999051     -2.454491      4.299888
  C      -9.405432     -2.060488      4.492706
  O     -10.326317     -2.493601      3.800638
  C      -7.686360     -3.319791      3.254651
  C      -6.391919     -3.778354      2.958680
  C      -6.280001     -4.321891      1.601837
  O      -5.258109     -4.516457      0.944864
  C      -2.238674     -5.257477      6.614156
  C      -2.038204     -6.591574      7.088164
  C      -2.776337     -7.144648      8.113311
  C      -2.467993     -8.568371      8.465211
  O      -1.651989     -9.236783      7.845483
  C      -3.763819     -6.362424      8.813118
  C      -4.639804     -6.831059      9.894988
  O      -4.732346     -7.969603     10.338353
  C      -3.905166     -5.036490      8.436955
  C      -3.184967     -4.463559      7.367882
  C      -3.269707     -3.073674      7.168612
  O      -2.746859     -2.417660      6.216298
  H      -2.835721     -2.721452     -0.419876
  H      -5.987544     -2.264271     -2.015063
  H      -7.387355      0.342170      0.465420
  H      -5.891556      0.176851      2.210310
  H      -4.226396      0.422242      3.895308
  H      -4.817878     -2.103360      5.482113
  H      -5.969899     -0.780208      6.635901
  H      -9.601495     -1.342026      5.313815
  H      -8.504935     -3.612169      2.590185
  H      -7.278347     -4.484481      1.127804
  H      -1.316802     -7.255342      6.613538
  H      -3.014210     -8.979183      9.336125
  H      -5.278107     -6.012030     10.314203
  H      -4.607487     -4.400719      8.984177
  H      -3.805738     -2.475051      7.923947
  N      -0.397579     -2.377347      4.445162
  N       0.719948     -1.928620      4.206467
  H       1.323694     -1.848407      5.047627
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962300618494
  N      -2.152170     -2.464501      2.220899
  C      -0.996524     -2.902047      1.444840
  C      -0.482843     -4.238877      1.979899
  N      -1.456023     -4.802297      2.941853
  C      -2.710502     -5.276531      2.274650
  C      -3.833803     -5.301855      3.294675
  N      -4.050760     -3.972934      3.872662
  Mo     -2.089163     -3.036906      4.322510
  N      -1.594979     -4.735413      5.560050
  C      -0.414156     -5.416059      5.036813
  C      -0.821995     -5.933075      3.681253
  H      -0.051025     -6.225576      5.681410
  H       0.399834     -4.679548      4.953611
  H      -1.567564     -6.727660      3.812308
  H       0.015839     -6.340785      3.098011
  H      -4.732343     -5.721663      2.833752
  H      -3.559524     -5.974077      4.128565
  H      -2.977264     -4.592377      1.466955
  H      -2.529908     -6.273166      1.840633
  H      -0.200895     -2.145158      1.534616
  H      -1.235581     -2.976177      0.378766
  H       0.463697     -4.102186      2.518218
  H      -0.310965     -4.962047      1.165768
  C      -3.191582     -1.894787      1.586092
  C      -3.477331     -2.082936      0.195894
  C      -4.629452     -1.610432     -0.390742
  C      -4.934393     -2.115548     -1.765797
  O      -4.064119     -2.397656     -2.573542
  C      -5.549905     -0.792840      0.342886
  C      -6.728477     -0.172064     -0.258305
  O      -7.004614     -0.178701     -1.453762
  C      -5.236070     -0.490850      1.658304
  C      -4.094201     -1.013508      2.290969
  C      -3.722455     -0.509667      3.560703
  O      -2.818562     -0.978948      4.300507
  C      -5.297380     -3.447563      3.853373
  C      -5.621366     -2.462769      4.837548
  C      -6.898693     -1.979778      5.071740
  C      -6.973311     -0.981143      6.163688
  O      -7.963492     -0.394428      6.570272
  C      -7.997801     -2.455072      4.288270
  C      -9.403716     -2.057566      4.476059
  O     -10.323965     -2.491220      3.783386
  C      -7.684101     -3.325377      3.247662
  C      -6.389369     -3.785333      2.954730
  C      -6.276798     -4.334859      1.600488
  O      -5.254491     -4.531048      0.944457
  C      -2.240485     -5.256213      6.612926
  C      -2.043503     -6.592068      7.084086
  C      -2.781270     -7.145478      8.109113
  C      -2.480313     -8.572909      8.454116
  O      -1.645681     -9.232853      7.850293
  C      -3.765456     -6.362553      8.812694
  C      -4.637411     -6.827523      9.899515
  O      -4.728744     -7.964030     10.348169
  C      -3.903637     -5.035340      8.439123
  C      -3.184067     -4.462363      7.370349
  C      -3.262885     -3.071163      7.175907
  O      -2.744357     -2.416317      6.221585
  H      -2.849132     -2.723636     -0.420145
  H      -6.008956     -2.277564     -1.989077
  H      -7.388585      0.355439      0.474631
  H      -5.886514      0.182453      2.224456
  H      -4.215121      0.415427      3.908618
  H      -4.817266     -2.101931      5.473206
  H      -5.970805     -0.775102      6.622806
  H      -9.599873     -1.334144      5.292746
  H      -8.502322     -3.620374      2.583867
  H      -7.274794     -4.502755      1.127580
  H      -1.324396     -7.256319      6.606941
  H      -3.051017     -8.994058      9.303996
  H      -5.282111     -6.008845     10.309481
  H      -4.602542     -4.398991      8.990108
  H      -3.789922     -2.472228      7.937507
  N      -0.397018     -2.372104      4.439401
  N       0.722618     -1.927798      4.200930
  H       1.322239     -1.837676      5.043803
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962385526557
  N      -2.154568     -2.467970      2.218113
  C      -0.998968     -2.905338      1.442199
  C      -0.483589     -4.240688      1.979431
  N      -1.455826     -4.803325      2.942637
  C      -2.710207     -5.278447      2.276037
  C      -3.833705     -5.304562      3.295968
  N      -4.050810     -3.976271      3.875387
  Mo     -2.090666     -3.034237      4.321353
  N      -1.593299     -4.731363      5.561992
  C      -0.413068     -5.412876      5.038989
  C      -0.820406     -5.931891      3.683901
  H      -0.051093     -6.223090      5.683546
  H       0.401129     -4.676578      4.956056
  H      -1.564197     -6.727939      3.816352
  H       0.018331     -6.339089      3.101552
  H      -4.732793     -5.723646      2.835191
  H      -3.558657     -5.977178      4.129251
  H      -2.977252     -4.594437      1.468216
  H      -2.528914     -6.275046      1.842119
  H      -0.204527     -2.146920      1.529060
  H      -1.238550     -2.984096      0.376592
  H       0.463593     -4.103466      2.516577
  H      -0.312183     -4.965056      1.166233
  C      -3.193721     -1.897125      1.583985
  C      -3.482438     -2.084787      0.193998
  C      -4.633492     -1.607831     -0.390861
  C      -4.944234     -2.113215     -1.764602
  O      -4.077999     -2.390566     -2.578186
  C      -5.549169     -0.785786      0.343919
  C      -6.722340     -0.158968     -0.261152
  O      -6.991850     -0.165396     -1.458212
  C      -5.233900     -0.485693      1.659064
  C      -4.093331     -1.013688      2.290322
  C      -3.720441     -0.514113      3.560866
  O      -2.819471     -0.990599      4.300806
  C      -5.296592     -3.449343      3.853586
  C      -5.622312     -2.466547      4.839246
  C      -6.899943     -1.983780      5.071824
  C      -6.976574     -0.988237      6.166539
  O      -7.967636     -0.402833      6.572840
  C      -7.997544     -2.457168      4.284769
  C      -9.403548     -2.059206      4.470237
  O     -10.322892     -2.492451      3.776046
  C      -7.681989     -3.325897      3.243397
  C      -6.386722     -3.785803      2.952520
  C      -6.270960     -4.334643      1.598433
  O      -5.246749     -4.528916      0.944815
  C      -2.240968     -5.253830      6.612990
  C      -2.044011     -6.589738      7.084186
  C      -2.781218     -7.143792      8.109171
  C      -2.484569     -8.573408      8.449559
  O      -1.627749     -9.223357      7.866353
  C      -3.765891     -6.361926      8.813408
  C      -4.633455     -6.824196      9.905160
  O      -4.711981     -7.955612     10.368768
  C      -3.904889     -5.034820      8.439268
  C      -3.185434     -4.461514      7.370930
  C      -3.262338     -3.069876      7.179104
  O      -2.743677     -2.414777      6.225765
  H      -2.857935     -2.728938     -0.422213
  H      -6.019652     -2.280854     -1.980309
  H      -7.385062      0.369767      0.468315
  H      -5.881272      0.189747      2.226120
  H      -4.208391      0.411922      3.912164
  H      -4.819091     -2.108727      5.477988
  H      -5.974939     -0.784272      6.628457
  H      -9.601005     -1.337362      5.288009
  H      -8.499235     -3.619680      2.577874
  H      -7.267603     -4.503320      1.122949
  H      -1.324738     -7.253840      6.606931
  H      -3.079685     -9.004990      9.277192
  H      -5.281338     -6.005477     10.310144
  H      -4.603371     -4.398733      8.991131
  H      -3.786737     -2.471391      7.943020
  N      -0.399955     -2.366066      4.436137
  N       0.720102     -1.922823      4.198096
  H       1.324570     -1.846043      5.038716
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962481295684
  N      -2.161836     -2.472919      2.215832
  C      -1.005460     -2.910224      1.441261
  C      -0.489283     -4.245159      1.979129
  N      -1.458615     -4.806802      2.946036
  C      -2.712792     -5.286019      2.283009
  C      -3.834866     -5.311291      3.304872
  N      -4.051094     -3.982356      3.882489
  Mo     -2.094369     -3.033323      4.322541
  N      -1.590422     -4.727084      5.565130
  C      -0.410254     -5.407102      5.042291
  C      -0.818710     -5.931459      3.689260
  H      -0.045881     -6.215233      5.688278
  H       0.402038     -4.669329      4.955101
  H      -1.558730     -6.730497      3.824765
  H       0.020985     -6.337157      3.107164
  H      -4.735377     -5.730637      2.847031
  H      -3.558143     -5.982660      4.138629
  H      -2.982404     -4.604978      1.473581
  H      -2.530304     -6.283740      1.852003
  H      -0.212185     -2.150623      1.527691
  H      -1.244033     -2.992713      0.375549
  H       0.460142     -4.109028      2.512567
  H      -0.321779     -4.970516      1.165927
  C      -3.198498     -1.899810      1.580879
  C      -3.486095     -2.085352      0.190371
  C      -4.633252     -1.601760     -0.396186
  C      -4.944491     -2.103694     -1.771171
  O      -4.079037     -2.380725     -2.585575
  C      -5.545986     -0.775343      0.337713
  C      -6.710473     -0.139493     -0.274282
  O      -6.969393     -0.142815     -1.473808
  C      -5.233249     -0.478999      1.654151
  C      -4.096591     -1.014199      2.287181
  C      -3.725507     -0.519527      3.559846
  O      -2.829501     -1.003279      4.302096
  C      -5.295959     -3.452536      3.857022
  C      -5.622097     -2.468352      4.841069
  C      -6.899792     -1.984779      5.071806
  C      -6.976951     -0.987438      6.164992
  O      -7.968100     -0.400749      6.569198
  C      -7.996938     -2.458591      4.284430
  C      -9.403132     -2.061282      4.469436
  O     -10.322267     -2.496516      3.776166
  C      -7.680673     -3.328048      3.243873
  C      -6.385271     -3.788572      2.954589
  C      -6.268829     -4.339201      1.601313
  O      -5.244140     -4.534024      0.948671
  C      -2.240182     -5.252086      6.613496
  C      -2.042938     -6.588690      7.082481
  C      -2.778706     -7.144878      8.107395
  C      -2.488883     -8.578317      8.437931
  O      -1.608988     -9.216746      7.876875
  C      -3.763002     -6.365125      8.814554
  C      -4.622416     -6.825248      9.913978
  O      -4.680688     -7.949489     10.397408
  C      -3.904557     -5.038187      8.440330
  C      -3.186494     -4.463552      7.372182
  C      -3.262313     -3.071191      7.184034
  O      -2.740728     -2.414080      6.234068
  H      -2.863461     -2.732248     -0.424975
  H      -6.020359     -2.269632     -1.986622
  H      -7.376911      0.390984      0.450373
  H      -5.878061      0.199083      2.220872
  H      -4.209352      0.407490      3.913550
  H      -4.819478     -2.110069      5.480196
  H      -5.975783     -0.784622      6.628449
  H      -9.600961     -1.338031      5.285869
  H      -8.497579     -3.622046      2.578025
  H      -7.265112     -4.508699      1.125384
  H      -1.325241     -7.253050      6.602963
  H      -3.113968     -9.024403      9.235343
  H      -5.274806     -6.007587     10.313979
  H      -4.602409     -4.402670      8.993651
  H      -3.787587     -2.474364      7.948823
  N      -0.405510     -2.360163      4.433459
  N       0.713097     -1.914757      4.193651
  H       1.315385     -1.825718      5.034698
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962668495450
  N      -2.176239     -2.480887      2.210790
  C      -1.015795     -2.915538      1.441364
  C      -0.497953     -4.249453      1.980753
  N      -1.462080     -4.809252      2.954668
  C      -2.715171     -5.296616      2.297460
  C      -3.835628     -5.320131      3.322043
  N      -4.049560     -3.990699      3.898158
  Mo     -2.101418     -3.029164      4.325978
  N      -1.583695     -4.715476      5.572693
  C      -0.403645     -5.393280      5.051144
  C      -0.813578     -5.926841      3.701547
  H      -0.034886     -6.196394      5.701541
  H       0.405550     -4.653455      4.955666
  H      -1.546967     -6.731104      3.841928
  H       0.027897     -6.329686      3.120047
  H      -4.739157     -5.738043      2.868592
  H      -3.557294     -5.991432      4.155380
  H      -2.989278     -4.621605      1.484572
  H      -2.530442     -6.296758      1.872889
  H      -0.225774     -2.153078      1.531757
  H      -1.248941     -3.002540      0.374476
  H       0.455605     -4.115163      2.507096
  H      -0.337963     -4.976524      1.167412
  C      -3.207869     -1.905873      1.572067
  C      -3.489885     -2.090973      0.180479
  C      -4.628638     -1.597808     -0.413492
  C      -4.935346     -2.093941     -1.791850
  O      -4.068027     -2.371333     -2.604203
  C      -5.539758     -0.763942      0.315342
  C      -6.687522     -0.112690     -0.310971
  O      -6.925974     -0.109422     -1.515006
  C      -5.235652     -0.473050      1.635083
  C      -4.106941     -1.017934      2.275219
  C      -3.743724     -0.529880      3.552472
  O      -2.857989     -1.023710      4.301810
  C      -5.293264     -3.456578      3.869298
  C      -5.619569     -2.473411      4.853984
  C      -6.897338     -1.989112      5.083893
  C      -6.974742     -0.991721      6.177225
  O      -7.965115     -0.402253      6.579170
  C      -7.993984     -2.460872      4.295407
  C      -9.400739     -2.066210      4.482630
  O     -10.319930     -2.503434      3.790741
  C      -7.677621     -3.328555      3.253312
  C      -6.382373     -3.789537      2.964736
  C      -6.266288     -4.342541      1.612448
  O      -5.241835     -4.541671      0.961185
  C      -2.239245     -5.245856      6.613760
  C      -2.045932     -6.586273      7.072771
  C      -2.780058     -7.146758      8.096732
  C      -2.514872     -8.591088      8.398609
  O      -1.592336     -9.210476      7.887266
  C      -3.758787     -6.368791      8.813330
  C      -4.595671     -6.824367      9.932185
  O      -4.608898     -7.932261     10.454635
  C      -3.904515     -5.041800      8.440582
  C      -3.188752     -4.463874      7.373288
  C      -3.260822     -3.069844      7.193276
  O      -2.730689     -2.407979      6.251707
  H      -2.868455     -2.743635     -0.430221
  H      -6.011107     -2.255242     -2.012014
  H      -7.362697      0.419082      0.404398
  H      -5.878514      0.209445      2.198549
  H      -4.224777      0.397219      3.908767
  H      -4.817942     -2.115761      5.494542
  H      -5.974104     -0.792320      6.643400
  H      -9.598936     -1.343143      5.299148
  H      -8.494507     -3.621168      2.586856
  H      -7.262612     -4.511592      1.136386
  H      -1.336824     -7.252870      6.583111
  H      -3.205283     -9.065986      9.122525
  H      -5.265186     -6.013520     10.317692
  H      -4.599197     -4.406629      8.998288
  H      -3.788306     -2.476359      7.959384
  N      -0.417284     -2.342134      4.430178
  N       0.697195     -1.890139      4.186137
  H       1.308061     -1.810333      5.022130
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.962880666211
  N      -2.188383     -2.488665      2.205443
  C      -1.025206     -2.922440      1.439670
  C      -0.502618     -4.252590      1.983745
  N      -1.459871     -4.809147      2.966413
  C      -2.712765     -5.306739      2.317952
  C      -3.830037     -5.326432      3.346507
  N      -4.042825     -3.995212      3.917955
  Mo     -2.102633     -3.019844      4.329054
  N      -1.574307     -4.695487      5.580948
  C      -0.393488     -5.373124      5.064259
  C      -0.802409     -5.918266      3.718532
  H      -0.020357     -6.167429      5.723473
  H       0.412592     -4.631273      4.959282
  H      -1.529340     -6.727564      3.863395
  H       0.041564     -6.317978      3.138519
  H      -4.735803     -5.745417      2.898506
  H      -3.549358     -5.995393      4.181048
  H      -2.993190     -4.639925      1.500469
  H      -2.525928     -6.310085      1.901941
  H      -0.238584     -2.156385      1.529617
  H      -1.256131     -3.015408      0.372536
  H       0.454376     -4.115051      2.502821
  H      -0.347861     -4.983223      1.172486
  C      -3.215354     -1.912301      1.562532
  C      -3.489323     -2.097947      0.169478
  C      -4.620027     -1.598181     -0.433671
  C      -4.917095     -2.087552     -1.816579
  O      -4.044446     -2.365846     -2.622951
  C      -5.533085     -0.760244      0.288659
  C      -6.668528     -0.099632     -0.349406
  O      -6.891117     -0.091230     -1.556643
  C      -5.238991     -0.472597      1.611508
  C      -4.117547     -1.022701      2.260444
  C      -3.765598     -0.539356      3.542236
  O      -2.887390     -1.037703      4.298334
  C      -5.287504     -3.461551      3.889815
  C      -5.615004     -2.481252      4.876513
  C      -6.893725     -1.999579      5.107865
  C      -6.972576     -1.003970      6.202818
  O      -7.963111     -0.414239      6.603892
  C      -7.989742     -2.471059      4.319041
  C      -9.397706     -2.081860      4.509763
  O     -10.316432     -2.521616      3.818953
  C      -7.672462     -3.335710      3.274632
  C      -6.376762     -3.794269      2.984988
  C      -6.261159     -4.348426      1.633012
  O      -5.237194     -4.549832      0.981991
  C      -2.241706     -5.233409      6.609566
  C      -2.065273     -6.583058      7.047570
  C      -2.801105     -7.146279      8.068963
  C      -2.579602     -8.605442      8.329695
  O      -1.629899     -9.219208      7.864019
  C      -3.762474     -6.364052      8.803055
  C      -4.572377     -6.816501      9.942440
  O      -4.542821     -7.910381     10.492736
  C      -3.902878     -5.033897      8.439390
  C      -3.187650     -4.453584      7.373727
  C      -3.246829     -3.056639      7.204826
  O      -2.708505     -2.392005      6.270119
  H      -2.866087     -2.753979     -0.435913
  H      -5.991762     -2.242653     -2.046788
  H      -7.349550      0.434774      0.358355
  H      -5.882736      0.212590      2.170613
  H      -4.249983      0.384959      3.900422
  H      -4.814649     -2.122876      5.517959
  H      -5.972546     -0.805617      6.670791
  H      -9.597173     -1.360682      5.327639
  H      -8.489176     -3.628512      2.608073
  H      -7.257784     -4.517431      1.157449
  H      -1.375355     -7.255584      6.538540
  H      -3.333310     -9.099298      8.973806
  H      -5.257817     -6.015187     10.319852
  H      -4.587447     -4.396181      9.006638
  H      -3.768817     -2.464699      7.976107
  N      -0.423015     -2.319393      4.419563
  N       0.685052     -1.858165      4.164353
  H       1.310127     -1.789909      4.990971
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963113592311
  N      -2.194451     -2.494471      2.199673
  C      -1.029528     -2.928736      1.436329
  C      -0.497594     -4.250846      1.990446
  N      -1.448643     -4.804058      2.980616
  C      -2.701428     -5.312147      2.340518
  C      -3.816609     -5.327361      3.371569
  N      -4.030122     -3.993987      3.937852
  Mo     -2.096918     -3.004973      4.330843
  N      -1.562669     -4.666888      5.589769
  C      -0.380744     -5.348482      5.082747
  C      -0.783887     -5.904779      3.739570
  H      -0.007261     -6.132497      5.754688
  H       0.424142     -4.606235      4.971014
  H      -1.505244     -6.718699      3.886443
  H       0.063913     -6.300801      3.162747
  H      -4.722899     -5.748436      2.926648
  H      -3.534888     -5.993697      4.207954
  H      -2.987599     -4.654064      1.517913
  H      -2.512264     -6.318782      1.933690
  H      -0.247360     -2.157227      1.519081
  H      -1.261246     -3.032623      0.370321
  H       0.460062     -4.102760      2.505273
  H      -0.341125     -4.986963      1.184443
  C      -3.218647     -1.919450      1.552014
  C      -3.483389     -2.107162      0.157176
  C      -4.608227     -1.606535     -0.456016
  C      -4.890296     -2.089544     -1.844199
  O      -4.008715     -2.368413     -2.640852
  C      -5.527987     -0.769501      0.259147
  C      -6.658219     -0.106973     -0.385997
  O      -6.872627     -0.094556     -1.594746
  C      -5.244701     -0.482939      1.584700
  C      -4.127727     -1.031056      2.242999
  C      -3.790066     -0.548169      3.528372
  O      -2.915038     -1.042539      4.291084
  C      -5.278148     -3.466367      3.916719
  C      -5.606008     -2.490681      4.907326
  C      -6.886169     -2.015800      5.145644
  C      -6.965606     -1.024523      6.244565
  O      -7.957127     -0.439727      6.650309
  C      -7.983036     -2.489505      4.359767
  C      -9.392408     -2.108492      4.557992
  O     -10.311516     -2.550756      3.869445
  C      -7.666019     -3.349465      3.311383
  C      -6.369674     -3.801997      3.015835
  C      -6.257664     -4.356429      1.663482
  O      -5.235864     -4.559413      1.009879
  C      -2.250062     -5.214163      6.599208
  C      -2.104818     -6.577389      7.004950
  C      -2.847083     -7.141004      8.021509
  C      -2.683514     -8.614393      8.236699
  O      -1.732774     -9.241689      7.792816
  C      -3.779063     -6.348519      8.779647
  C      -4.562879     -6.804263      9.934531
  O      -4.503633     -7.895609     10.487349
  C      -3.901667     -5.011605      8.434990
  C      -3.184272     -4.430512      7.371913
  C      -3.220428     -3.029889      7.216629
  O      -2.676830     -2.365161      6.285077
  H      -2.855068     -2.762895     -0.443170
  H      -5.962515     -2.238163     -2.089324
  H      -7.343406      0.426729      0.318359
  H      -5.893151      0.201969      2.138738
  H      -4.286009      0.369855      3.886508
  H      -4.805373     -2.129790      5.546877
  H      -5.965147     -0.824110      6.710678
  H      -9.592159     -1.390040      5.378186
  H      -8.483896     -3.644336      2.647172
  H      -7.255800     -4.526192      1.191262
  H      -1.443054     -7.257403      6.468788
  H      -3.486744     -9.108999      8.817946
  H      -5.255189     -6.012887     10.320004
  H      -4.569255     -4.368995      9.016824
  H      -3.726302     -2.437180      7.998132
  N      -0.422344     -2.290775      4.403728
  N       0.677717     -1.819273      4.132009
  H       1.326375     -1.777842      4.942120
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963315486925
  N      -2.191393     -2.496023      2.195877
  C      -1.027395     -2.933830      1.431961
  C      -0.486242     -4.246721      1.997597
  N      -1.435439     -4.797882      2.989560
  C      -2.688766     -5.310531      2.353219
  C      -3.803890     -5.321586      3.383625
  N      -4.019460     -3.986795      3.946682
  Mo     -2.086758     -2.992606      4.328947
  N      -1.554759     -4.643659      5.594876
  C      -0.373683     -5.334166      5.096934
  C      -0.769971     -5.895171      3.753365
  H      -0.007014     -6.112582      5.779611
  H       0.434867     -4.595565      4.984452
  H      -1.490512     -6.710228      3.897601
  H       0.080774     -6.289232      3.179608
  H      -4.708174     -5.745091      2.937132
  H      -3.524326     -5.985974      4.222433
  H      -2.976739     -4.657539      1.527030
  H      -2.498799     -6.319180      1.951921
  H      -0.247970     -2.158224      1.502396
  H      -1.264041     -3.048243      0.368384
  H       0.467699     -4.083778      2.514922
  H      -0.319521     -4.988000      1.198471
  C      -3.215087     -1.922831      1.544699
  C      -3.471033     -2.110834      0.147839
  C      -4.594174     -1.614970     -0.472829
  C      -4.859050     -2.091985     -1.866218
  O      -3.966645     -2.371537     -2.650719
  C      -5.523955     -0.785428      0.237268
  C      -6.659767     -0.130562     -0.406542
  O      -6.878828     -0.116843     -1.614281
  C      -5.249197     -0.498707      1.564603
  C      -4.132803     -1.038835      2.229828
  C      -3.808514     -0.553736      3.517340
  O      -2.930172     -1.036341      4.283280
  C      -5.272033     -3.469342      3.938206
  C      -5.599742     -2.499846      4.934524
  C      -6.881484     -2.034251      5.182873
  C      -6.961388     -1.050671      6.288606
  O      -7.954759     -0.475213      6.703138
  C      -7.979858     -2.510595      4.400408
  C      -9.390340     -2.137516      4.606499
  O     -10.310004     -2.580507      3.919242
  C      -7.663220     -3.363817      3.346434
  C      -6.366088     -3.808451      3.042581
  C      -6.257256     -4.357332      1.687492
  O      -5.237130     -4.557358      1.030289
  C      -2.260840     -5.197080      6.588400
  C      -2.144112     -6.570434      6.968853
  C      -2.894787     -7.130712      7.981047
  C      -2.774599     -8.611475      8.168494
  O      -1.846283     -9.258860      7.707156
  C      -3.800262     -6.326527      8.756683
  C      -4.568149     -6.790338      9.917206
  O      -4.500094     -7.891339     10.450040
  C      -3.902460     -4.983402      8.429950
  C      -3.180675     -4.404390      7.369013
  C      -3.193598     -3.000983      7.222551
  O      -2.650307     -2.340563      6.288371
  H      -2.834872     -2.760760     -0.450284
  H      -5.927917     -2.231353     -2.129761
  H      -7.344774      0.399541      0.301004
  H      -5.905283      0.181956      2.115026
  H      -4.321451      0.355419      3.874293
  H      -4.797887     -2.136834      5.571346
  H      -5.959800     -0.844657      6.749665
  H      -9.590105     -1.424279      5.431202
  H      -8.482344     -3.660441      2.684510
  H      -7.256734     -4.525314      1.217469
  H      -1.502962     -7.254652      6.413273
  H      -3.592000     -9.094542      8.739760
  H      -5.255722     -6.005628     10.323547
  H      -4.553989     -4.335710      9.024224
  H      -3.678579     -2.404939      8.014731
  N      -0.414232     -2.273563      4.386472
  N       0.678875     -1.792917      4.100171
  H       1.352395     -1.789133      4.890758
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963497979273
  N      -2.184402     -2.491317      2.197186
  C      -1.019991     -2.929523      1.433684
  C      -0.482821     -4.244631      1.997263
  N      -1.436343     -4.796494      2.984348
  C      -2.689972     -5.303578      2.343290
  C      -3.808108     -5.312751      3.369560
  N      -4.023934     -3.978874      3.934679
  Mo     -2.085212     -2.995459      4.325132
  N      -1.559315     -4.650876      5.592221
  C      -0.379651     -5.343725      5.092136
  C      -0.776206     -5.898741      3.745766
  H      -0.018750     -6.126896      5.772433
  H       0.433044     -4.608747      4.984045
  H      -1.501108     -6.710567      3.885621
  H       0.073521     -6.294489      3.171597
  H      -4.710425     -5.735604      2.918182
  H      -3.533555     -5.978337      4.209240
  H      -2.973100     -4.648539      1.516935
  H      -2.502009     -6.312060      1.940598
  H      -0.238611     -2.156221      1.508654
  H      -1.254924     -3.036363      0.369255
  H       0.468243     -4.081311      2.519899
  H      -0.311594     -4.984796      1.198173
  C      -3.209273     -1.919001      1.545690
  C      -3.464567     -2.108422      0.148940
  C      -4.590303     -1.617697     -0.471528
  C      -4.854175     -2.099620     -1.863250
  O      -3.960343     -2.386100     -2.643698
  C      -5.522303     -0.790569      0.237816
  C      -6.664929     -0.142644     -0.401429
  O      -6.892717     -0.131951     -1.607471
  C      -5.247761     -0.502398      1.564933
  C      -4.130022     -1.038364      2.230637
  C      -3.808456     -0.554004      3.519126
  O      -2.926924     -1.033115      4.283246
  C      -5.277152     -3.463958      3.931739
  C      -5.604169     -2.498247      4.931954
  C      -6.885862     -2.034034      5.183128
  C      -6.965736     -1.056081      6.293721
  O      -7.959401     -0.483648      6.711867
  C      -7.984664     -2.507267      4.399054
  C      -9.394907     -2.133430      4.605558
  O     -10.314484     -2.572312      3.915536
  C      -7.668346     -3.356512      3.341791
  C      -6.371418     -3.800324      3.035746
  C      -6.262360     -4.342484      1.677975
  O      -5.242163     -4.540147      1.019971
  C      -2.261558     -5.201754      6.591038
  C      -2.136830     -6.572192      6.980692
  C      -2.887872     -7.129920      7.994043
  C      -2.765480     -8.610411      8.182343
  O      -1.832965     -9.255004      7.725272
  C      -3.798737     -6.324516      8.762504
  C      -4.557251     -6.787261      9.928928
  O      -4.465912     -7.880955     10.474124
  C      -3.907801     -4.983662      8.428280
  C      -3.184612     -4.406301      7.367171
  C      -3.199031     -3.002839      7.217015
  O      -2.654362     -2.346611      6.282004
  H      -2.827034     -2.757266     -0.448747
  H      -5.922603     -2.234335     -2.130269
  H      -7.347456      0.385911      0.309819
  H      -5.906824      0.175635      2.115137
  H      -4.327102      0.351462      3.877370
  H      -4.801925     -2.138346      5.570186
  H      -5.963919     -0.849344      6.753899
  H      -9.594554     -1.423800      5.433370
  H      -8.487339     -3.650516      2.678486
  H      -7.261853     -4.505593      1.206344
  H      -1.488701     -7.253924      6.430483
  H      -3.584188     -9.096677      8.748128
  H      -5.257364     -6.011261     10.330195
  H      -4.562136     -4.335845      9.019304
  H      -3.685238     -2.404781      8.006925
  N      -0.409037     -2.285628      4.387819
  N       0.685952     -1.804123      4.109046
  H       1.353806     -1.801940      4.904479
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963674528444
  N      -2.168646     -2.481434      2.198068
  C      -1.004017     -2.919922      1.434953
  C      -0.470152     -4.236620      1.998051
  N      -1.429404     -4.787967      2.979774
  C      -2.683749     -5.289798      2.334444
  C      -3.806252     -5.294568      3.355016
  N      -4.023113     -3.959920      3.920071
  Mo     -2.075688     -2.992264      4.319183
  N      -1.560691     -4.652345      5.589853
  C      -0.381643     -5.348111      5.090030
  C      -0.775340     -5.895680      3.739697
  H      -0.028837     -6.136998      5.767621
  H       0.435467     -4.617061      4.989724
  H      -1.504476     -6.704697      3.873811
  H       0.074571     -6.291987      3.166303
  H      -4.705367     -5.717097      2.896737
  H      -3.538057     -5.960607      4.196586
  H      -2.960342     -4.634783      1.505607
  H      -2.498616     -6.299362      1.933037
  H      -0.221160     -2.148234      1.512591
  H      -1.236575     -3.022453      0.370109
  H       0.476964     -4.071530      2.527386
  H      -0.291950     -4.976834      1.200749
  C      -3.198929     -1.917046      1.546427
  C      -3.459869     -2.115216      0.151474
  C      -4.591328     -1.634179     -0.466834
  C      -4.860895     -2.132556     -1.851316
  O      -3.969403     -2.444315     -2.625214
  C      -5.522998     -0.805889      0.241678
  C      -6.676559     -0.167569     -0.389094
  O      -6.920061     -0.163349     -1.591902
  C      -5.244427     -0.511824      1.566463
  C      -4.122559     -1.039959      2.230900
  C      -3.803052     -0.554056      3.519553
  O      -2.915908     -1.026513      4.281594
  C      -5.278403     -3.451857      3.925568
  C      -5.607055     -2.491671      4.930541
  C      -6.890400     -2.036285      5.188713
  C      -6.972749     -1.067633      6.307413
  O      -7.970001     -0.510087      6.736977
  C      -7.989139     -2.511314      4.404769
  C      -9.400265     -2.141834      4.613313
  O     -10.318991     -2.579660      3.921521
  C      -7.670902     -3.353130      3.342246
  C      -6.372609     -3.789497      3.030959
  C      -6.262452     -4.322679      1.669864
  O      -5.241942     -4.516269      1.011098
  C      -2.264735     -5.201613      6.589665
  C      -2.146856     -6.573080      6.978491
  C      -2.901999     -7.126539      7.991105
  C      -2.798607     -8.610594      8.166327
  O      -1.863258     -9.259017      7.720258
  C      -3.806787     -6.314259      8.758785
  C      -4.549640     -6.776419      9.934658
  O      -4.429525     -7.863320     10.488868
  C      -3.911012     -4.973159      8.424770
  C      -3.182744     -4.399141      7.365289
  C      -3.187911     -2.995130      7.214874
  O      -2.644767     -2.345763      6.275140
  H      -2.824919     -2.767188     -0.445302
  H      -5.930311     -2.255045     -2.119042
  H      -7.352148      0.361461      0.328535
  H      -5.905897      0.164385      2.116211
  H      -4.329958      0.346125      3.879081
  H      -4.804169     -2.131188      5.567778
  H      -5.970698     -0.855071      6.764139
  H      -9.601182     -1.435818      5.443859
  H      -8.489577     -3.646925      2.678361
  H      -7.261650     -4.483682      1.196970
  H      -1.504616     -7.255032      6.422524
  H      -3.633684     -9.096668      8.707120
  H      -5.265870     -6.014292     10.333185
  H      -4.562119     -4.323257      9.017042
  H      -3.666752     -2.393333      8.006365
  N      -0.395575     -2.294771      4.388646
  N       0.704001     -1.815384      4.122085
  H       1.363347     -1.815649      4.924435
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963751343304
  N      -2.162060     -2.476054      2.199189
  C      -0.995499     -2.912256      1.437872
  C      -0.467028     -4.233682      1.995702
  N      -1.428876     -4.784745      2.975490
  C      -2.683524     -5.283200      2.327462
  C      -3.807125     -5.288474      3.346665
  N      -4.023573     -3.953926      3.913246
  Mo     -2.073285     -2.992911      4.317136
  N      -1.562335     -4.655083      5.587059
  C      -0.384225     -5.351663      5.086014
  C      -0.777920     -5.895345      3.734189
  H      -0.033776     -6.144587      5.759856
  H       0.434272     -4.621791      4.988964
  H      -1.508704     -6.703190      3.866539
  H       0.071806     -6.292146      3.160818
  H      -4.705761     -5.709696      2.886437
  H      -3.540442     -5.955659      4.187829
  H      -2.957349     -4.626294      1.499081
  H      -2.499451     -6.292281      1.924421
  H      -0.211618     -2.142455      1.522587
  H      -1.224109     -3.008969      0.371579
  H       0.480653     -4.075067      2.526060
  H      -0.291749     -4.971992      1.196081
  C      -3.194783     -1.917039      1.546668
  C      -3.457515     -2.118192      0.152723
  C      -4.590994     -1.640807     -0.464992
  C      -4.862516     -2.145806     -1.846678
  O      -3.972588     -2.472385     -2.616406
  C      -5.523216     -0.813028      0.243544
  C      -6.679721     -0.177160     -0.385107
  O      -6.927436     -0.174743     -1.586923
  C      -5.243829     -0.517210      1.567774
  C      -4.119846     -1.041924      2.231361
  C      -3.800260     -0.553827      3.519449
  O      -2.911355     -1.022782      4.281584
  C      -5.279058     -3.447146      3.922113
  C      -5.606010     -2.486377      4.927062
  C      -6.889479     -2.033480      5.188798
  C      -6.970543     -1.066241      6.308869
  O      -7.968433     -0.514593      6.744479
  C      -7.989725     -2.510602      4.407867
  C      -9.400709     -2.142989      4.619903
  O     -10.320750     -2.583052      3.931227
  C      -7.672671     -3.350814      3.343685
  C      -6.374451     -3.785233      3.029230
  C      -6.265266     -4.316039      1.667289
  O      -5.244784     -4.510196      1.008572
  C      -2.265903     -5.202732      6.588449
  C      -2.147599     -6.573476      6.980565
  C      -2.903025     -7.125530      7.993504
  C      -2.798645     -8.609024      8.173129
  O      -1.856398     -9.256490      7.740674
  C      -3.810000     -6.313140      8.757504
  C      -4.550921     -6.777347      9.933361
  O      -4.421978     -7.862977     10.488228
  C      -3.914592     -4.972661      8.422100
  C      -3.184550     -4.399769      7.363012
  C      -3.190731     -2.996353      7.210519
  O      -2.646053     -2.348512      6.270507
  H      -2.823325     -2.771226     -0.443827
  H      -5.932452     -2.257047     -2.116787
  H      -7.353377      0.351858      0.334446
  H      -5.906356      0.157825      2.117712
  H      -4.328420      0.346291      3.877462
  H      -4.801560     -2.124354      5.561756
  H      -5.967218     -0.849917      6.760968
  H      -9.600280     -1.436349      5.450233
  H      -8.492414     -3.644828      2.681221
  H      -7.264626     -4.474625      1.193940
  H      -1.503846     -7.255473      6.426562
  H      -3.639558     -9.095991      8.704644
  H      -5.273374     -6.020770     10.330849
  H      -4.567810     -4.323174      9.012452
  H      -3.670751     -2.393641      8.000574
  N      -0.392847     -2.298551      4.392212
  N       0.708071     -1.817073      4.135127
  H       1.360569     -1.815836      4.942866
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963839843826
  N      -2.154846     -2.470902      2.198859
  C      -0.986969     -2.905650      1.439118
  C      -0.464428     -4.232375      1.991515
  N      -1.427167     -4.781415      2.972077
  C      -2.682640     -5.278149      2.323527
  C      -3.805853     -5.284000      3.343182
  N      -4.022083     -3.948525      3.909003
  Mo     -2.069424     -2.990824      4.314809
  N      -1.562830     -4.653459      5.584387
  C      -0.385705     -5.351229      5.083565
  C      -0.778236     -5.893121      3.731055
  H      -0.036343     -6.147015      5.754580
  H       0.433086     -4.621352      4.989266
  H      -1.509317     -6.700831      3.862882
  H       0.072059     -6.290132      3.158653
  H      -4.704588     -5.704679      2.883068
  H      -3.538908     -5.951066      4.184260
  H      -2.955098     -4.620054      1.495740
  H      -2.499418     -6.286888      1.919333
  H      -0.201784     -2.138125      1.530119
  H      -1.212504     -2.997844      0.371544
  H       0.485701     -4.082774      2.520094
  H      -0.295972     -4.969019      1.188918
  C      -3.189831     -1.917863      1.545144
  C      -3.454701     -2.122095      0.152816
  C      -4.589577     -1.647282     -0.464607
  C      -4.863762     -2.159953     -1.843036
  O      -3.976563     -2.504889     -2.607968
  C      -5.521550     -0.818724      0.243911
  C      -6.679051     -0.182135     -0.383317
  O      -6.928906     -0.178461     -1.584494
  C      -5.241143     -0.521357      1.567671
  C      -4.115137     -1.043628      2.230136
  C      -3.794218     -0.552392      3.516879
  O      -2.904052     -1.017777      4.279935
  C      -5.278228     -3.444186      3.920896
  C      -5.604292     -2.482004      4.924964
  C      -6.888675     -2.034771      5.191802
  C      -6.968970     -1.068582      6.312927
  O      -7.968385     -0.528122      6.758869
  C      -7.990411     -2.517570      4.416179
  C      -9.401643     -2.154934      4.633685
  O     -10.323354     -2.601567      3.951372
  C      -7.674155     -3.356160      3.350445
  C      -6.375489     -3.785854      3.031300
  C      -6.267491     -4.314281      1.668628
  O      -5.247071     -4.506638      1.009049
  C      -2.268295     -5.199669      6.585057
  C      -2.155923     -6.571666      6.975028
  C      -2.912121     -7.122723      7.987581
  C      -2.810513     -8.606167      8.168972
  O      -1.865756     -9.255245      7.745034
  C      -3.815807     -6.308824      8.753551
  C      -4.559248     -6.775759      9.926676
  O      -4.433868     -7.865560     10.474116
  C      -3.914679     -4.967164      8.421626
  C      -3.182647     -4.395784      7.362905
  C      -3.186238     -2.992967      7.209664
  O      -2.644593     -2.346899      6.266303
  H      -2.822012     -2.776848     -0.443753
  H      -5.934289     -2.257334     -2.115474
  H      -7.350841      0.346624      0.338322
  H      -5.903854      0.153158      2.117975
  H      -4.321206      0.349579      3.872044
  H      -4.798243     -2.116078      5.555382
  H      -5.963423     -0.842927      6.755480
  H      -9.599870     -1.445729      5.462151
  H      -8.495331     -3.652194      2.690683
  H      -7.267053     -4.472321      1.195581
  H      -1.515345     -7.255514      6.419439
  H      -3.657154     -9.091546      8.693287
  H      -5.278296     -6.018936     10.329442
  H      -4.565627     -4.317036      9.013683
  H      -3.662268     -2.388598      8.000891
  N      -0.390236     -2.298004      4.393320
  N       0.711642     -1.813524      4.147084
  H       1.355432     -1.807717      4.961547
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.963907023543
  N      -2.155244     -2.471565      2.197259
  C      -0.986358     -2.905441      1.438922
  C      -0.466189     -4.234540      1.988740
  N      -1.427701     -4.782029      2.971589
  C      -2.683570     -5.279661      2.324310
  C      -3.805558     -5.286592      3.345420
  N      -4.021964     -3.950700      3.910519
  Mo     -2.069865     -2.989915      4.314027
  N      -1.562430     -4.651045      5.583987
  C      -0.385638     -5.349208      5.083535
  C      -0.778015     -5.892504      3.731620
  H      -0.035227     -6.144847      5.754393
  H       0.432531     -4.618637      4.988621
  H      -1.508093     -6.700910      3.864776
  H       0.072601     -6.289666      3.159764
  H      -4.704918     -5.707645      2.887038
  H      -3.536881     -5.953127      4.186243
  H      -2.957069     -4.621260      1.497205
  H      -2.499841     -6.288092      1.919550
  H      -0.200946     -2.138693      1.533501
  H      -1.210046     -2.995783      0.370674
  H       0.486326     -4.089824      2.514343
  H      -0.303364     -4.970490      1.184306
  C      -3.189504     -1.918942      1.542439
  C      -3.452995     -2.121766      0.150187
  C      -4.586601     -1.645287     -0.468415
  C      -4.857810     -2.154002     -1.849007
  O      -3.969586     -2.497630     -2.613219
  C      -5.519615     -0.817986      0.240331
  C      -6.675203     -0.178625     -0.387989
  O      -6.922107     -0.171171     -1.589668
  C      -5.240745     -0.522076      1.564812
  C      -4.114903     -1.044832      2.227535
  C      -3.793320     -0.552381      3.513558
  O      -2.903914     -1.017019      4.278097
  C      -5.278277     -3.446987      3.923168
  C      -5.602900     -2.482085      4.925245
  C      -6.887393     -2.036590      5.194490
  C      -6.966106     -1.068950      6.314562
  O      -7.965530     -0.533180      6.766047
  C      -7.990469     -2.522723      4.422875
  C      -9.401460     -2.161601      4.643507
  O     -10.324726     -2.612716      3.966167
  C      -7.675637     -3.362393      3.357528
  C      -6.377214     -3.791061      3.036168
  C      -6.270795     -4.320762      1.674049
  O      -5.250863     -4.512760      1.013398
  C      -2.268942     -5.196748      6.583857
  C      -2.158367     -6.569321      6.972469
  C      -2.914640     -7.121081      7.984416
  C      -2.812634     -8.604383      8.166145
  O      -1.869219     -9.253906      7.740193
  C      -3.817153     -6.307445      8.752527
  C      -4.565330     -6.775096      9.922561
  O      -4.448999     -7.868393     10.464823
  C      -3.913628     -4.964960      8.422692
  C      -3.181854     -4.393645      7.363750
  C      -3.185233     -2.990946      7.210360
  O      -2.646672     -2.345361      6.264813
  H      -2.819645     -2.775496     -0.447031
  H      -5.927918     -2.248104     -2.124333
  H      -7.348118      0.348492      0.333879
  H      -5.903728      0.151877      2.115411
  H      -4.318607      0.351249      3.867040
  H      -4.795602     -2.113536      5.552567
  H      -5.958867     -0.837967      6.750544
  H      -9.598039     -1.448796      5.469286
  H      -8.498094     -3.660009      2.700074
  H      -7.270792     -4.480172      1.202430
  H      -1.518479     -7.254105      6.416947
  H      -3.658385     -9.088711      8.692943
  H      -5.278171     -6.014195     10.328653
  H      -4.562896     -4.314630      9.016302
  H      -3.658174     -2.385752      8.002817
  N      -0.393060     -2.294685      4.392377
  N       0.708606     -1.806837      4.152730
  H       1.350185     -1.805663      4.968884
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964042129463
  N      -2.156992     -2.473999      2.193573
  C      -0.986210     -2.905872      1.438013
  C      -0.471028     -4.240123      1.981858
  N      -1.428643     -4.783528      2.971206
  C      -2.685893     -5.283860      2.328718
  C      -3.804662     -5.290827      3.353324
  N      -4.021066     -3.953933      3.915754
  Mo     -2.069326     -2.987144      4.312021
  N      -1.559673     -4.645541      5.583646
  C      -0.383599     -5.344654      5.083753
  C      -0.776225     -5.891171      3.733031
  H      -0.031367     -6.138965      5.755722
  H       0.433687     -4.613313      4.986648
  H      -1.504371     -6.700827      3.869031
  H       0.074589     -6.288867      3.161880
  H      -4.705619     -5.713407      2.899570
  H      -3.532046     -5.955349      4.194286
  H      -2.962244     -4.626519      1.501859
  H      -2.501738     -6.292556      1.924705
  H      -0.200051     -2.141162      1.542293
  H      -1.205161     -2.989440      0.368049
  H       0.487084     -4.104743      2.499637
  H      -0.321189     -4.975016      1.173863
  C      -3.189437     -1.921032      1.537109
  C      -3.450669     -2.123330      0.145266
  C      -4.581555     -1.643398     -0.475891
  C      -4.847487     -2.144021     -1.860512
  O      -3.956966     -2.482159     -2.624298
  C      -5.515450     -0.816439      0.232375
  C      -6.668061     -0.172765     -0.397610
  O      -6.910868     -0.159849     -1.599934
  C      -5.238884     -0.521648      1.557733
  C      -4.114129     -1.045822      2.221776
  C      -3.790572     -0.550913      3.506299
  O      -2.902599     -1.014363      4.273725
  C      -5.277576     -3.451553      3.929375
  C      -5.601301     -2.482648      4.928297
  C      -6.886683     -2.042346      5.201900
  C      -6.964409     -1.073878      6.321574
  O      -7.964599     -0.549867      6.784859
  C      -7.991098     -2.534811      4.436405
  C      -9.402074     -2.177057      4.661241
  O     -10.327229     -2.636999      3.992334
  C      -7.677319     -3.374991      3.371094
  C      -6.378745     -3.799990      3.046110
  C      -6.273335     -4.329196      1.684093
  O      -5.253833     -4.515784      1.020911
  C      -2.269195     -5.190317      6.581316
  C      -2.163068     -6.564231      6.965975
  C      -2.920864     -7.117387      7.975987
  C      -2.822308     -8.601414      8.153241
  O      -1.886250     -9.253494      7.715381
  C      -3.819868     -6.303263      8.748789
  C      -4.576108     -6.770156      9.914403
  O      -4.477388     -7.868551     10.449520
  C      -3.910825     -4.958964      8.423223
  C      -3.179363     -4.387638      7.364315
  C      -3.179877     -2.984466      7.211948
  O      -2.646536     -2.341308      6.262119
  H      -2.816971     -2.777050     -0.452031
  H      -5.916828     -2.235944     -2.139893
  H      -7.342530      0.351851      0.324727
  H      -5.901998      0.152356      2.107999
  H      -4.313029      0.355462      3.856966
  H      -4.792789     -2.108845      5.550732
  H      -5.954574     -0.830871      6.744989
  H      -9.596967     -1.457742      5.481803
  H      -8.501206     -3.675217      2.716578
  H      -7.273607     -4.493589      1.214794
  H      -1.525364     -7.250737      6.409528
  H      -3.664650     -9.082690      8.688023
  H      -5.276425     -6.000448     10.325866
  H      -4.555854     -4.307617      9.020280
  H      -3.645098     -2.376814      8.007015
  N      -0.396766     -2.289041      4.389178
  N       0.705655     -1.795248      4.167465
  H       1.339685     -1.804976      4.989422
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964176908291
  N      -2.159464     -2.475940      2.190540
  C      -0.984699     -2.903092      1.439660
  C      -0.476395     -4.244424      1.974388
  N      -1.430579     -4.784378      2.969530
  C      -2.689205     -5.286454      2.331154
  C      -3.805801     -5.292903      3.358067
  N      -4.022077     -3.955796      3.919244
  Mo     -2.069828     -2.985393      4.309239
  N      -1.557153     -4.642870      5.582452
  C      -0.381805     -5.342399      5.081938
  C      -0.775532     -5.890472      3.731782
  H      -0.028591     -6.135541      5.755031
  H       0.435443     -4.611282      4.982626
  H      -1.502541     -6.700849      3.869487
  H       0.074904     -6.288612      3.160497
  H      -4.708013     -5.716670      2.907794
  H      -3.530290     -5.956375      4.198855
  H      -2.967732     -4.630194      1.504177
  H      -2.505052     -6.295581      1.928129
  H      -0.197965     -2.141248      1.560581
  H      -1.194420     -2.973451      0.366817
  H       0.487262     -4.119192      2.484252
  H      -0.340192     -4.977162      1.162017
  C      -3.189936     -1.922276      1.532378
  C      -3.447934     -2.125595      0.140482
  C      -4.576021     -1.643134     -0.483891
  C      -4.836969     -2.137009     -1.871748
  O      -3.943480     -2.468283     -2.635029
  C      -5.510947     -0.815696      0.222688
  C      -6.661634     -0.170260     -0.409309
  O      -6.901226     -0.154675     -1.612173
  C      -5.237702     -0.521220      1.548888
  C      -4.114862     -1.046317      2.215702
  C      -3.790723     -0.549723      3.499532
  O      -2.903840     -1.011882      4.269461
  C      -5.278426     -3.454006      3.934401
  C      -5.600706     -2.481509      4.930683
  C      -6.886454     -2.045037      5.208559
  C      -6.962759     -1.076763      6.328755
  O      -7.963200     -0.564110      6.803878
  C      -7.992463     -2.541989      4.448504
  C      -9.403071     -2.185023      4.676204
  O     -10.330133     -2.651416      4.014400
  C      -7.680409     -3.382911      3.383245
  C      -6.382101     -3.805526      3.054876
  C      -6.278853     -4.335467      1.693278
  O      -5.260679     -4.519122      1.027164
  C      -2.268107     -5.186678      6.579558
  C      -2.162745     -6.560871      6.962708
  C      -2.921566     -7.115396      7.971474
  C      -2.823572     -8.599927      8.145690
  O      -1.896786     -9.253742      7.690892
  C      -3.819789     -6.301523      8.745939
  C      -4.581604     -6.766396      9.909164
  O      -4.496054     -7.867047     10.441691
  C      -3.908694     -4.956374      8.421987
  C      -3.178031     -4.384381      7.363248
  C      -3.177741     -2.980621      7.211248
  O      -2.647470     -2.340464      6.258348
  H      -2.813748     -2.780660     -0.455024
  H      -5.905426     -2.230109     -2.154506
  H      -7.337555      0.353091      0.312608
  H      -5.901711      0.153184      2.097525
  H      -4.312466      0.357828      3.848285
  H      -4.790954     -2.103152      5.548644
  H      -5.950784     -0.822931      6.740678
  H      -9.595897     -1.458640      5.491059
  H      -8.505745     -3.685138      2.731427
  H      -7.279880     -4.504069      1.227003
  H      -1.525025     -7.247787      6.406581
  H      -3.657562     -9.078983      8.695065
  H      -5.273897     -5.990046     10.322114
  H      -4.552215     -4.304636      9.020272
  H      -3.638462     -2.370623      8.007003
  N      -0.400646     -2.286322      4.388794
  N       0.704100     -1.787168      4.193720
  H       1.326703     -1.815221      5.023949
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964340419467
  N      -2.162844     -2.477366      2.187857
  C      -0.980345     -2.895144      1.445584
  C      -0.485191     -4.249449      1.962310
  N      -1.434617     -4.784589      2.965496
  C      -2.695897     -5.287801      2.333323
  C      -3.809466     -5.292411      3.363358
  N      -4.024989     -3.955251      3.923266
  Mo     -2.070485     -2.983077      4.304495
  N      -1.553420     -4.640831      5.579002
  C      -0.379648     -5.340998      5.076278
  C      -0.776474     -5.890046      3.726929
  H      -0.025617     -6.132287      5.751100
  H       0.438421     -4.611349      4.972871
  H      -1.502967     -6.700626      3.866167
  H       0.072631     -6.288719      3.154218
  H      -4.713163     -5.717902      2.917517
  H      -3.530378     -5.954751      4.203965
  H      -2.977370     -4.633501      1.505662
  H      -2.512919     -6.297920      1.932239
  H      -0.192784     -2.139509      1.598045
  H      -1.171915     -2.938616      0.367801
  H       0.486724     -4.140940      2.460018
  H      -0.370488     -4.977599      1.142603
  C      -3.190860     -1.923457      1.527129
  C      -3.443741     -2.131182      0.134884
  C      -4.567984     -1.646790     -0.494767
  C      -4.824184     -2.137292     -1.884416
  O      -3.926986     -2.462187     -2.646234
  C      -5.503619     -0.816122      0.207419
  C      -6.651737     -0.170398     -0.429031
  O      -6.887466     -0.156069     -1.632673
  C      -5.235987     -0.520480      1.534513
  C      -4.116912     -1.046347      2.207038
  C      -3.794462     -0.548662      3.491177
  O      -2.908412     -1.008971      4.263748
  C      -5.280871     -3.453734      3.941393
  C      -5.601803     -2.478626      4.935915
  C      -6.887918     -2.046643      5.218789
  C      -6.963364     -1.081598      6.342085
  O      -7.964420     -0.584474      6.831982
  C      -7.995521     -2.546971      4.463439
  C      -9.405634     -2.189220      4.692621
  O     -10.334483     -2.661554      4.037601
  C      -7.685070     -3.387472      3.397361
  C      -6.386998     -3.807452      3.065443
  C      -6.285919     -4.336713      1.703620
  O      -5.269352     -4.516250      1.034018
  C      -2.265189     -5.183798      6.576512
  C      -2.159396     -6.557974      6.958370
  C      -2.918454     -7.114064      7.966728
  C      -2.819335     -8.599234      8.138137
  O      -1.907946     -9.255173      7.655641
  C      -3.816514     -6.300891      8.741941
  C      -4.582460     -6.761946      9.904626
  O      -4.509012     -7.862826     10.438199
  C      -3.905051     -4.955324      8.418398
  C      -3.175597     -4.381847      7.360173
  C      -3.175418     -2.977366      7.208350
  O      -2.645854     -2.341415      6.253251
  H      -2.808992     -2.790939     -0.454945
  H      -5.891519     -2.234452     -2.170264
  H      -7.329335      0.354477      0.290122
  H      -5.901601      0.155755      2.078953
  H      -4.317971      0.358433      3.838520
  H      -4.791242     -2.095781      5.549971
  H      -5.949757     -0.815025      6.741866
  H      -9.596508     -1.455374      5.501290
  H      -8.511483     -3.690891      2.747433
  H      -7.287768     -4.509493      1.240441
  H      -1.521751     -7.244625      6.401863
  H      -3.636335     -9.075731      8.714173
  H      -5.268752     -5.979116     10.315955
  H      -4.548744     -4.303593      9.016610
  H      -3.634039     -2.364902      8.003245
  N      -0.404125     -2.285654      4.390446
  N       0.704218     -1.779286      4.241354
  H       1.305246     -1.836623      5.085818
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964451554246
  N      -2.164658     -2.475469      2.187488
  C      -0.971897     -2.880816      1.456544
  C      -0.494120     -4.251208      1.949261
  N      -1.439842     -4.782303      2.959080
  C      -2.704121     -5.284178      2.331659
  C      -3.815695     -5.287232      3.363848
  N      -4.029904     -3.950748      3.924686
  Mo     -2.072436     -2.980579      4.299489
  N      -1.551195     -4.641013      5.573276
  C      -0.379400     -5.341543      5.066960
  C      -0.780304     -5.889470      3.718090
  H      -0.024908     -6.131634      5.742681
  H       0.440131     -4.614045      4.959795
  H      -1.507594     -6.699322      3.857444
  H       0.066839     -6.288403      3.142841
  H      -4.720417     -5.713214      2.920286
  H      -3.534616     -5.950243      4.203442
  H      -2.987421     -4.630880      1.503708
  H      -2.523543     -6.295116      1.931581
  H      -0.184005     -2.134554      1.649159
  H      -1.139308     -2.889417      0.373713
  H       0.486069     -4.163167      2.434482
  H      -0.402681     -4.972285      1.120557
  C      -3.191039     -1.923738      1.523193
  C      -3.437566     -2.138849      0.130402
  C      -4.558703     -1.656186     -0.505577
  C      -4.811908     -2.151571     -1.893788
  O      -3.911628     -2.474180     -2.653250
  C      -5.495921     -0.821341      0.190032
  C      -6.641034     -0.178258     -0.454067
  O      -6.871015     -0.169769     -1.658999
  C      -5.235832     -0.522906      1.517924
  C      -4.120841     -1.047447      2.198039
  C      -3.804478     -0.550240      3.484320
  O      -2.918861     -1.008663      4.258928
  C      -5.285206     -3.448833      3.947358
  C      -5.604269     -2.474608      4.943394
  C      -6.890052     -2.044642      5.230638
  C      -6.964355     -1.086054      6.359611
  O      -7.965720     -0.601167      6.860924
  C      -7.999261     -2.543422      4.476691
  C      -9.408557     -2.182256      4.705929
  O     -10.338833     -2.654593      4.053050
  C      -7.690849     -3.381869      3.408403
  C      -6.393404     -3.801234      3.073496
  C      -6.295291     -4.328973      1.710836
  O      -5.280657     -4.507636      1.038362
  C      -2.261574     -5.183982      6.572677
  C      -2.153469     -6.557717      6.954179
  C      -2.910435     -7.115174      7.964006
  C      -2.805946     -8.600351      8.136481
  O      -1.912191     -9.257888      7.623546
  C      -3.809242     -6.303386      8.739055
  C      -4.576415     -6.760550      9.903256
  O      -4.509276     -7.859628     10.441001
  C      -3.900374     -4.958184      8.414232
  C      -3.172623     -4.382582      7.356323
  C      -3.174832     -2.977817      7.204238
  O      -2.642986     -2.344411      6.249421
  H      -2.801024     -2.805002     -0.450223
  H      -5.878255     -2.256472     -2.180501
  H      -7.321721      0.350761      0.258919
  H      -5.904646      0.155125      2.056269
  H      -4.333561      0.353580      3.831683
  H      -4.793119     -2.091029      5.556232
  H      -5.950101     -0.812606      6.753034
  H      -9.597454     -1.444476      5.511511
  H      -8.518066     -3.683868      2.758845
  H      -7.298272     -4.501979      1.250012
  H      -1.515979     -7.243169      6.396302
  H      -3.599926     -9.074964      8.744985
  H      -5.261154     -5.973927     10.310449
  H      -4.546463     -4.307390      9.011007
  H      -3.636388     -2.364757      7.996878
  N      -0.406993     -2.285912      4.397284
  N       0.704160     -1.773430      4.300701
  H       1.281047     -1.867567      5.158613
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964520472999
  N      -2.164146     -2.470090      2.189327
  C      -0.961063     -2.863722      1.470404
  C      -0.503364     -4.251134      1.935766
  N      -1.445987     -4.778253      2.951386
  C      -2.713642     -5.276775      2.327860
  C      -3.823463     -5.278543      3.361964
  N      -4.035513     -3.942897      3.925047
  Mo     -2.075380     -2.977016      4.295276
  N      -1.550767     -4.641147      5.565963
  C      -0.381282     -5.342310      5.055381
  C      -0.787125     -5.888632      3.707401
  H      -0.025880     -6.131634      5.731123
  H       0.439699     -4.616955      4.944316
  H      -1.516315     -6.696785      3.846651
  H       0.057511     -6.288116      3.128952
  H      -4.728940     -5.703693      2.918920
  H      -3.541867     -5.943350      4.200134
  H      -2.997916     -4.623511      1.500113
  H      -2.536576     -6.288305      1.927704
  H      -0.172872     -2.129902      1.704672
  H      -1.103083     -2.835846      0.384004
  H       0.484989     -4.186461      2.407872
  H      -0.436402     -4.963610      1.097470
  C      -3.189649     -1.923333      1.519991
  C      -3.427899     -2.146450      0.126379
  C      -4.546827     -1.669199     -0.516865
  C      -4.796757     -2.176130     -1.901357
  O      -3.893546     -2.500369     -2.656905
  C      -5.487798     -0.831607      0.170791
  C      -6.628883     -0.193223     -0.484368
  O      -6.849460     -0.192555     -1.691283
  C      -5.237533     -0.529788      1.499653
  C      -4.126338     -1.050598      2.188535
  C      -3.821319     -0.555903      3.478879
  O      -2.936312     -1.012692      4.255432
  C      -5.290658     -3.440766      3.954187
  C      -5.607789     -2.471824      4.955632
  C      -6.892813     -2.041869      5.246401
  C      -6.966034     -1.092362      6.383011
  O      -7.967710     -0.613669      6.889704
  C      -8.003268     -2.534269      4.489974
  C      -9.411766     -2.169288      4.718936
  O     -10.342691     -2.635928      4.063011
  C      -7.696562     -3.367991      3.417500
  C      -6.399884     -3.788096      3.080171
  C      -6.304331     -4.311264      1.715312
  O      -5.291000     -4.490814      1.041388
  C      -2.258351     -5.185310      6.567591
  C      -2.148333     -6.558893      6.948294
  C      -2.901237     -7.117301      7.960979
  C      -2.790055     -8.602040      8.136902
  O      -1.912030     -9.260901      7.598662
  C      -3.799956     -6.307035      8.736849
  C      -4.565826     -6.761528      9.903701
  O      -4.499302     -7.858171     10.446107
  C      -3.894557     -4.962372      8.410771
  C      -3.168658     -4.384612      7.352792
  C      -3.173382     -2.979856      7.201174
  O      -2.636995     -2.346234      6.249215
  H      -2.786846     -2.817836     -0.443177
  H      -5.862001     -2.290189     -2.188360
  H      -7.315544      0.340087      0.219391
  H      -5.911536      0.148676      2.031050
  H      -4.359504      0.341862      3.827626
  H      -4.796370     -2.091833      5.570355
  H      -5.952014     -0.820032      6.777626
  H      -9.599365     -1.433817      5.526897
  H      -8.524104     -3.665717      2.766427
  H      -7.308290     -4.479652      1.254840
  H      -1.512411     -7.243097      6.387430
  H      -3.561315     -9.075122      8.774910
  H      -5.252036     -5.973871     10.306680
  H      -4.543148     -4.313002      9.006486
  H      -3.640652     -2.368575      7.991897
  N      -0.409062     -2.284603      4.407370
  N       0.703090     -1.767684      4.358165
  H       1.258416     -1.896692      5.225869
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964593626249
  N      -2.160647     -2.462696      2.191851
  C      -0.951599     -2.850933      1.480579
  C      -0.508884     -4.249654      1.926494
  N      -1.449960     -4.773784      2.945477
  C      -2.720200     -5.268140      2.323693
  C      -3.829196     -5.269342      3.358641
  N      -4.039070     -3.934439      3.924624
  Mo     -2.078022     -2.972487      4.293151
  N      -1.552369     -4.639663      5.559981
  C      -0.384482     -5.341821      5.046654
  C      -0.793897     -5.887301      3.699759
  H      -0.028029     -6.130903      5.721891
  H       0.437206     -4.617572      4.933059
  H      -1.525450     -6.693261      3.839176
  H       0.048639     -6.288033      3.119123
  H      -4.734875     -5.692331      2.913808
  H      -3.549138     -5.936546      4.195468
  H      -3.003934     -4.613736      1.496633
  H      -2.546539     -6.279755      1.922173
  H      -0.162632     -2.127002      1.740599
  H      -1.077969     -2.800377      0.392913
  H       0.484958     -4.202586      2.389185
  H      -0.459168     -4.955833      1.081738
  C      -3.186442     -1.922420      1.517422
  C      -3.416705     -2.149936      0.122785
  C      -4.535140     -1.679932     -0.526219
  C      -4.780502     -2.198619     -1.907196
  O      -3.874587     -2.526317     -2.658043
  C      -5.481909     -0.843854      0.155362
  C      -6.619643     -0.210724     -0.510097
  O      -6.829542     -0.214959     -1.719075
  C      -5.240889     -0.540062      1.485311
  C      -4.131479     -1.055585      2.180837
  C      -3.839518     -0.564714      3.475666
  O      -2.955226     -1.020499      4.253731
  C      -5.295042     -3.433488      3.960755
  C      -5.610911     -2.472895      4.969998
  C      -6.895161     -2.042089      5.263429
  C      -6.967403     -1.100833      6.406788
  O      -7.969076     -0.619877      6.911525
  C      -8.006217     -2.526349      4.502383
  C      -9.414415     -2.160250      4.732432
  O     -10.344965     -2.617655      4.069571
  C      -7.700393     -3.353717      3.424770
  C      -6.404318     -3.774443      3.085169
  C      -6.310717     -4.291123      1.717363
  O      -5.297992     -4.472652      1.043189
  C      -2.257258     -5.185539      6.562914
  C      -2.147919     -6.559618      6.941945
  C      -2.897370     -7.118025      7.957053
  C      -2.782701     -8.602337      8.136043
  O      -1.912558     -9.262273      7.586250
  C      -3.794226     -6.308092      8.735109
  C      -4.558394     -6.762148      9.903639
  O      -4.489888     -7.857937     10.447363
  C      -3.889745     -4.963421      8.409474
  C      -3.164717     -4.384771      7.351153
  C      -3.169036     -2.980046      7.201489
  O      -2.628905     -2.343656      6.253185
  H      -2.769040     -2.821618     -0.438917
  H      -5.844615     -2.319915     -2.195169
  H      -7.313976      0.323482      0.185230
  H      -5.920912      0.136213      2.011887
  H      -4.387355      0.326069      3.826744
  H      -4.799236     -2.099105      5.588149
  H      -5.954110     -0.837266      6.808852
  H      -9.601887     -1.433065      5.547794
  H      -8.528033     -3.646325      2.771531
  H      -7.315370     -4.451830      1.255798
  H      -1.514840     -7.243435      6.377571
  H      -3.542624     -9.074462      8.788166
  H      -5.246368     -5.975377     10.305250
  H      -4.538651     -4.314909      9.005795
  H      -3.639917     -2.372014      7.992772
  N      -0.409357     -2.281105      4.416566
  N       0.703875     -1.764791      4.389232
  H       1.250993     -1.915519      5.258936
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964675106563
  N      -2.154463     -2.454961      2.193418
  C      -0.943613     -2.843416      1.485331
  C      -0.510865     -4.248504      1.920392
  N      -1.451634     -4.770282      2.940981
  C      -2.723946     -5.260350      2.319906
  C      -3.831921     -5.261893      3.355753
  N      -4.039874     -3.927400      3.924343
  Mo     -2.079076     -2.967789      4.292261
  N      -1.555084     -4.637104      5.555464
  C      -0.388184     -5.340790      5.040978
  C      -0.799627     -5.886113      3.694973
  H      -0.030871     -6.130495      5.715069
  H       0.433489     -4.616642      4.926573
  H      -1.533647     -6.689648      3.835232
  H       0.041281     -6.289285      3.113617
  H      -4.737772     -5.682291      2.908860
  H      -3.553661     -5.931136      4.191469
  H      -3.006557     -4.603660      1.494328
  H      -2.553265     -6.271418      1.915582
  H      -0.152863     -2.125625      1.755915
  H      -1.064127     -2.783131      0.397490
  H       0.486222     -4.213654      2.377335
  H      -0.472085     -4.950848      1.071838
  C      -3.181315     -1.921134      1.514719
  C      -3.405413     -2.148791      0.119260
  C      -4.524620     -1.685323     -0.533193
  C      -4.764118     -2.211059     -1.912691
  O      -3.855754     -2.541848     -2.659008
  C      -5.477761     -0.854312      0.145346
  C      -6.613826     -0.225515     -0.526934
  O      -6.814603     -0.229853     -1.737512
  C      -5.243544     -0.550305      1.476372
  C      -4.133844     -1.060621      2.175289
  C      -3.852302     -0.573035      3.473388
  O      -2.968607     -1.028023      4.252656
  C      -5.297499     -3.429367      3.966859
  C      -5.613073     -2.476659      4.983074
  C      -6.897144     -2.046911      5.279576
  C      -6.968566     -1.110223      6.426615
  O      -7.969707     -0.622747      6.926293
  C      -8.008388     -2.526480      4.515632
  C      -9.417097     -2.164494      4.749808
  O     -10.346858     -2.614932      4.081087
  C      -7.702661     -3.347446      3.433130
  C      -6.406688     -3.766301      3.090284
  C      -6.314483     -4.275858      1.719475
  O      -5.301987     -4.457259      1.044867
  C      -2.258167     -5.183606      6.558872
  C      -2.151794     -6.558277      6.936799
  C      -2.900346     -7.115713      7.952663
  C      -2.784667     -8.599621      8.134268
  O      -1.916004     -9.260300      7.582994
  C      -3.794923     -6.304564      8.732799
  C      -4.562287     -6.758863      9.899256
  O      -4.498753     -7.856964     10.438967
  C      -3.887050     -4.959152      8.409125
  C      -3.161262     -4.381442      7.350544
  C      -3.161487     -2.976547      7.203931
  O      -2.620179     -2.336643      6.258163
  H      -2.751075     -2.816435     -0.439583
  H      -5.827194     -2.335097     -2.203283
  H      -7.315722      0.305235      0.163394
  H      -5.928975      0.121878      2.001153
  H      -4.407157      0.312411      3.826428
  H      -4.800780     -2.107380      5.603031
  H      -5.955905     -0.856584      6.836332
  H      -9.605431     -1.448198      5.574454
  H      -8.530674     -3.636990      2.778991
  H      -7.319566     -4.430274      1.256953
  H      -1.520782     -7.242983      6.371065
  H      -3.541886     -9.070700      8.790206
  H      -5.247176     -5.970614     10.302971
  H      -4.533810     -4.310207      9.007244
  H      -3.631211     -2.371442      7.998366
  N      -0.407378     -2.277780      4.422495
  N       0.708237     -1.766870      4.394617
  H       1.257816     -1.925372      5.261614
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964721810173
  N      -2.148358     -2.449686      2.192794
  C      -0.935771     -2.838250      1.487885
  C      -0.511473     -4.248484      1.915153
  N      -1.452458     -4.768253      2.936765
  C      -2.726500     -5.254779      2.316322
  C      -3.832878     -5.257652      3.353628
  N      -4.039346     -3.923446      3.924511
  Mo     -2.078809     -2.964524      4.290936
  N      -1.557339     -4.634996      5.552049
  C      -0.391431     -5.340440      5.036967
  C      -0.803844     -5.885333      3.691080
  H      -0.034180     -6.131782      5.709371
  H       0.430270     -4.616297      4.923112
  H      -1.539722     -6.686974      3.832412
  H       0.035994     -6.291470      3.110210
  H      -4.739412     -5.675952      2.906344
  H      -3.554999     -5.928350      4.188176
  H      -3.008421     -4.595200      1.492889
  H      -2.557832     -6.264798      1.908402
  H      -0.143742     -2.125180      1.766634
  H      -1.051665     -2.770893      0.399970
  H       0.487814     -4.224388      2.368020
  H      -0.481631     -4.947185      1.063174
  C      -3.175756     -1.920747      1.510633
  C      -3.395310     -2.146660      0.114884
  C      -4.514822     -1.686717     -0.540059
  C      -4.747018     -2.211738     -1.921237
  O      -3.835713     -2.543741     -2.663178
  C      -5.473587     -0.861534      0.137292
  C      -6.609699     -0.235028     -0.537491
  O      -6.805395     -0.235310     -1.748810
  C      -5.244218     -0.558654      1.469522
  C      -4.133625     -1.065081      2.170044
  C      -3.857519     -0.577987      3.469276
  O      -2.974323     -1.030910      4.250474
  C      -5.298352     -3.428614      3.972327
  C      -5.613000     -2.478955      4.991486
  C      -6.897392     -2.053401      5.293206
  C      -6.967100     -1.116732      6.440372
  O      -7.967123     -0.626630      6.939718
  C      -8.009686     -2.535080      4.532219
  C      -9.419072     -2.181210      4.774684
  O     -10.349463     -2.631876      4.106957
  C      -7.705063     -3.351652      3.446059
  C      -6.409060     -3.765739      3.097707
  C      -6.318890     -4.269655      1.724732
  O      -5.307105     -4.447738      1.048031
  C      -2.259979     -5.180153      6.555626
  C      -2.156573     -6.554958      6.934050
  C      -2.906951     -7.111224      7.948896
  C      -2.791702     -8.594868      8.131972
  O      -1.920927     -9.255849      7.584471
  C      -3.800657     -6.298364      8.729357
  C      -4.575354     -6.752259      9.891036
  O      -4.523655     -7.854121     10.424473
  C      -3.887224     -4.951969      8.407682
  C      -3.159675     -4.376075      7.349262
  C      -3.154771     -2.970807      7.205151
  O      -2.614726     -2.329113      6.259663
  H      -2.736459     -2.809657     -0.444372
  H      -5.808898     -2.332909     -2.217466
  H      -7.316943      0.289486      0.152264
  H      -5.933790      0.109288      1.994207
  H      -4.415686      0.305393      3.822088
  H      -4.799017     -2.108896      5.608734
  H      -5.953772     -0.865476      6.849886
  H      -9.607154     -1.471685      5.605201
  H      -8.534646     -3.641727      2.794123
  H      -7.324600     -4.422493      1.263200
  H      -1.525314     -7.241234      6.370216
  H      -3.551266     -9.064926      8.785885
  H      -5.252964     -5.959594     10.298246
  H      -4.531151     -4.301700      9.007345
  H      -3.619618     -2.366498      8.003169
  N      -0.405738     -2.276100      4.424706
  N       0.711400     -1.769425      4.393547
  H       1.264250     -1.930413      5.258065
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964751364188
  N      -2.144241     -2.447211      2.190468
  C      -0.930158     -2.836364      1.488551
  C      -0.512469     -4.250308      1.910592
  N      -1.453094     -4.767944      2.933722
  C      -2.728785     -5.252517      2.315053
  C      -3.833382     -5.255849      3.353986
  N      -4.038573     -3.921529      3.926167
  Mo     -2.078275     -2.962002      4.289136
  N      -1.558577     -4.632384      5.549859
  C      -0.393540     -5.339606      5.034699
  C      -0.806543     -5.884926      3.689038
  H      -0.036859     -6.131764      5.706551
  H       0.428369     -4.615745      4.920725
  H      -1.543511     -6.685347      3.831800
  H       0.032610     -6.294038      3.109241
  H      -4.740792     -5.672983      2.907533
  H      -3.555310     -5.927097      4.187926
  H      -3.010924     -4.591176      1.493173
  H      -2.561414     -6.261823      1.904678
  H      -0.137163     -2.127061      1.773761
  H      -1.042153     -2.763558      0.400586
  H       0.488564     -4.234005      2.359855
  H      -0.490053     -4.946293      1.056133
  C      -3.171092     -1.920974      1.505381
  C      -3.385359     -2.143283      0.108894
  C      -4.504152     -1.684566     -0.548857
  C      -4.726556     -2.202246     -1.934491
  O      -3.810465     -2.531641     -2.671574
  C      -5.468804     -0.866094      0.127870
  C      -6.606188     -0.241083     -0.546857
  O      -6.799579     -0.235025     -1.758378
  C      -5.244551     -0.565976      1.461767
  C      -4.133649     -1.069498      2.163970
  C      -3.861495     -0.582144      3.463699
  O      -2.978698     -1.032141      4.247301
  C      -5.298548     -3.429434      3.978538
  C      -5.612216     -2.480624      4.998774
  C      -6.897218     -2.060944      5.306443
  C      -6.965346     -1.122293      6.452171
  O      -7.964358     -0.631800      6.953048
  C      -8.010770     -2.547913      4.550861
  C      -9.420860     -2.204132      4.803353
  O     -10.352406     -2.658389      4.139674
  C      -7.707445     -3.360865      3.461566
  C      -6.411221     -3.768550      3.107014
  C      -6.322659     -4.267170      1.732181
  O      -5.311519     -4.439761      1.053002
  C      -2.261926     -5.175724      6.553299
  C      -2.161978     -6.550800      6.931936
  C      -2.915475     -7.105760      7.945137
  C      -2.803384     -8.589679      8.127534
  O      -1.929398     -9.251186      7.585886
  C      -3.807890     -6.290866      8.725550
  C      -4.589185     -6.744001      9.882833
  O      -4.550522     -7.849754     10.409494
  C      -3.887816     -4.943295      8.406290
  C      -3.158388     -4.369320      7.348285
  C      -3.147530     -2.963416      7.206520
  O      -2.610441     -2.321144      6.259880
  H      -2.722321     -2.800626     -0.452284
  H      -5.786476     -2.318604     -2.239553
  H      -7.317129      0.275970      0.144897
  H      -5.938101      0.097548      1.986762
  H      -4.422414      0.299813      3.815653
  H      -4.796467     -2.107139      5.611644
  H      -5.950964     -0.869257      6.858046
  H      -9.608280     -1.499438      5.638152
  H      -8.538830     -3.653285      2.812934
  H      -7.328862     -4.421187      1.272138
  H      -1.530566     -7.238887      6.370371
  H      -3.568708     -9.058739      8.775455
  H      -5.258759     -5.946560     10.293986
  H      -4.528266     -4.291184      9.007627
  H      -3.604947     -2.358727      8.008588
  N      -0.404964     -2.275170      4.423562
  N       0.713182     -1.771263      4.388008
  H       1.270647     -1.934265      5.249121
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964762350435
  N      -2.142683     -2.446726      2.188680
  C      -0.927229     -2.835449      1.488962
  C      -0.513101     -4.251491      1.907806
  N      -1.453091     -4.767938      2.932170
  C      -2.729708     -5.251802      2.314873
  C      -3.833409     -5.255022      3.354638
  N      -4.038100     -3.920749      3.927442
  Mo     -2.077643     -2.960846      4.287766
  N      -1.558775     -4.631300      5.548918
  C      -0.394101     -5.339160      5.033780
  C      -0.807049     -5.884559      3.688000
  H      -0.038235     -6.131506      5.705886
  H       0.428170     -4.615737      4.919774
  H      -1.544302     -6.684686      3.831148
  H       0.032022     -6.295014      3.109042
  H      -4.741373     -5.671981      2.909155
  H      -3.554890     -5.926388      4.188333
  H      -3.012263     -4.589900      1.493570
  H      -2.562967     -6.260899      1.903684
  H      -0.134056     -2.128549      1.779542
  H      -1.035676     -2.757988      0.400987
  H       0.489004     -4.238756      2.354690
  H      -0.494980     -4.945976      1.052029
  C      -3.168974     -1.921277      1.502414
  C      -3.380316     -2.141967      0.105409
  C      -4.498455     -1.683472     -0.553941
  C      -4.715450     -2.195501     -1.942521
  O      -3.796235     -2.522428     -2.676898
  C      -5.466175     -0.868334      0.122359
  C      -6.605276     -0.244675     -0.551083
  O      -6.799720     -0.235866     -1.762331
  C      -5.244584     -0.569703      1.457154
  C      -4.133789     -1.071772      2.160503
  C      -3.863010     -0.583775      3.460214
  O      -2.979995     -1.031553      4.245052
  C      -5.298218     -3.429545      3.981902
  C      -5.611356     -2.480476      5.002157
  C      -6.896781     -2.064584      5.313288
  C      -6.964106     -1.124215      6.457738
  O      -7.962601     -0.634443      6.960253
  C      -8.011097     -2.555454      4.561485
  C      -9.421550     -2.217759      4.820005
  O     -10.353901     -2.675090      4.159597
  C      -7.708669     -3.366717      3.470644
  C      -6.412247     -3.770250      3.112527
  C      -6.324395     -4.266283      1.736873
  O      -5.313676     -4.435187      1.056181
  C      -2.263033     -5.173560      6.552178
  C      -2.164808     -6.548692      6.930923
  C      -2.920613     -7.102852      7.943011
  C      -2.810926     -8.587083      8.124521
  O      -1.934956     -9.248951      7.586568
  C      -3.812505     -6.286835      8.722764
  C      -4.596743     -6.739124      9.878234
  O      -4.564935     -7.846462     10.402100
  C      -3.888810     -4.938690      8.404633
  C      -3.158218     -4.365630      7.347159
  C      -3.144112     -2.959293      7.206620
  O      -2.608655     -2.317279      6.259188
  H      -2.715618     -2.796822     -0.456749
  H      -5.774056     -2.309027     -2.253041
  H      -7.316874      0.268847      0.142711
  H      -5.940325      0.091555      1.982107
  H      -4.425457      0.297494      3.811497
  H      -4.794779     -2.104029      5.612099
  H      -5.949066     -0.868684      6.860484
  H      -9.608490     -1.514926      5.656498
  H      -8.541061     -3.661066      2.824159
  H      -7.330826     -4.422087      1.277839
  H      -1.533007     -7.237599      6.370786
  H      -3.580267     -9.055703      8.768025
  H      -5.262389     -5.939118     10.290893
  H      -4.527659     -4.285424      9.006445
  H      -3.597348     -2.354009      8.010622
  N      -0.404581     -2.275434      4.422481
  N       0.714165     -1.772778      4.386114
  H       1.273376     -1.938015      5.245608
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964768314660
  N      -2.142526     -2.447002      2.187697
  C      -0.926617     -2.835779      1.488771
  C      -0.513580     -4.252459      1.906432
  N      -1.452745     -4.768284      2.931807
  C      -2.729876     -5.252148      2.315630
  C      -3.833168     -5.254935      3.355788
  N      -4.037822     -3.920737      3.928666
  Mo     -2.077134     -2.960371      4.287058
  N      -1.558572     -4.630896      5.548797
  C      -0.393946     -5.338881      5.033804
  C      -0.806545     -5.884422      3.687934
  H      -0.038778     -6.130915      5.706617
  H       0.428682     -4.615896      4.919574
  H      -1.543645     -6.684753      3.830931
  H       0.032788     -6.295166      3.109550
  H      -4.741364     -5.672328      2.911112
  H      -3.554193     -5.926097      4.189537
  H      -3.012955     -4.590435      1.494322
  H      -2.563435     -6.261354      1.904584
  H      -0.133337     -2.129959      1.781715
  H      -1.033431     -2.755928      0.400843
  H       0.489149     -4.240151      2.351860
  H      -0.497400     -4.946652      1.050405
  C      -3.168385     -1.921204      1.501370
  C      -3.378253     -2.140878      0.103846
  C      -4.496071     -1.682323     -0.556073
  C      -4.710534     -2.190731     -1.946333
  O      -3.789411     -2.515765     -2.679322
  C      -5.465238     -0.868795      0.120170
  C      -6.606106     -0.246322     -0.551530
  O      -6.803109     -0.236911     -1.762329
  C      -5.244711     -0.571032      1.455379
  C      -4.134085     -1.072505      2.159276
  C      -3.863591     -0.584267      3.458915
  O      -2.979967     -1.030726      4.243938
  C      -5.297759     -3.429429      3.983518
  C      -5.610932     -2.479875      5.003383
  C      -6.896666     -2.065766      5.315609
  C      -6.963949     -1.123770      6.458779
  O      -7.962313     -0.633385      6.960913
  C      -8.011173     -2.558913      4.565593
  C      -9.421902     -2.224504      4.826851
  O     -10.354444     -2.683490      4.167882
  C      -7.708908     -3.369669      3.474313
  C      -6.412220     -3.771060      3.115009
  C      -6.324061     -4.266055      1.739081
  O      -5.313301     -4.432848      1.057998
  C      -2.263561     -5.172812      6.551903
  C      -2.166028     -6.547956      6.930594
  C      -2.923130     -7.101645      7.942169
  C      -2.814898     -8.586132      8.123055
  O      -1.937570     -9.248088      7.587441
  C      -3.814815     -6.285157      8.721288
  C      -4.599788     -6.736898      9.876406
  O      -4.570518     -7.844593     10.399664
  C      -3.889556     -4.936794      8.403572
  C      -3.158372     -4.364042      7.346518
  C      -3.142911     -2.957463      7.206562
  O      -2.608252     -2.315639      6.258832
  H      -2.712885     -2.794454     -0.458969
  H      -5.768309     -2.302959     -2.259912
  H      -7.316877      0.265990      0.144046
  H      -5.941511      0.089158      1.980297
  H      -4.427035      0.296392      3.810150
  H      -4.794322     -2.101512      5.612094
  H      -5.948807     -0.867196      6.860639
  H      -9.608926     -1.522692      5.664188
  H      -8.541507     -3.665344      2.828699
  H      -7.330395     -4.423268      1.280207
  H      -1.534007     -7.237069      6.371045
  H      -3.586639     -9.054704      8.763729
  H      -5.264362     -5.935968     10.289102
  H      -4.527870     -4.282912      9.005322
  H      -3.594372     -2.351959      8.011408
  N      -0.404161     -2.276400      4.421652
  N       0.715411     -1.775282      4.383220
  H       1.275923     -1.940852      5.241741
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964781965534
  N      -2.143404     -2.447776      2.187695
  C      -0.927467     -2.836359      1.488737
  C      -0.513529     -4.252597      1.906807
  N      -1.451767     -4.768276      2.933055
  C      -2.728971     -5.253225      2.317825
  C      -3.832225     -5.255368      3.358127
  N      -4.037422     -3.920987      3.929932
  Mo     -2.076570     -2.959949      4.287245
  N      -1.556997     -4.629879      5.549882
  C      -0.392189     -5.337568      5.035130
  C      -0.804419     -5.883639      3.689382
  H      -0.037228     -6.128987      5.708750
  H       0.430586     -4.614802      4.920461
  H      -1.540762     -6.684707      3.832194
  H       0.035394     -6.293575      3.111114
  H      -4.740326     -5.673902      2.914246
  H      -3.552588     -5.925700      4.192368
  H      -3.012670     -4.592614      1.495811
  H      -2.562310     -6.262904      1.908045
  H      -0.134453     -2.130224      1.781749
  H      -1.034056     -2.756326      0.400824
  H       0.489433     -4.238716      2.351651
  H      -0.497398     -4.947428      1.051328
  C      -3.169204     -1.921553      1.501872
  C      -3.379205     -2.141688      0.104192
  C      -4.496792     -1.682839     -0.555751
  C      -4.711324     -2.190566     -1.946212
  O      -3.789851     -2.516337     -2.678569
  C      -5.465792     -0.868855      0.120384
  C      -6.607463     -0.246733     -0.550270
  O      -6.806821     -0.238428     -1.760700
  C      -5.245034     -0.570960      1.455508
  C      -4.134588     -1.072442      2.159604
  C      -3.863724     -0.583887      3.459072
  O      -2.979541     -1.029629      4.243912
  C      -5.297083     -3.429149      3.984321
  C      -5.609803     -2.477884      5.002772
  C      -6.895398     -2.063194      5.314725
  C      -6.962149     -1.119078      6.456204
  O      -7.960306     -0.627845      6.957921
  C      -8.010317     -2.557555      4.566079
  C      -9.420923     -2.222805      4.827547
  O     -10.353807     -2.682967      4.169883
  C      -7.708593     -3.370087      3.475972
  C      -6.412009     -3.771990      3.116875
  C      -6.324347     -4.269435      1.741807
  O      -5.313871     -4.437885      1.060743
  C      -2.262804     -5.172375      6.552388
  C      -2.164777     -6.547625      6.930462
  C      -2.923162     -7.102225      7.940676
  C      -2.816232     -8.587127      8.119357
  O      -1.930891     -9.246945      7.594418
  C      -3.816911     -6.286915      8.718257
  C      -4.600929     -6.739407      9.873770
  O      -4.564740     -7.844605     10.401783
  C      -3.892581     -4.938473      8.400822
  C      -3.159396     -4.364324      7.345797
  C      -3.145000     -2.957701      7.205994
  O      -2.609679     -2.316001      6.258729
  H      -2.714301     -2.795871     -0.458396
  H      -5.768846     -2.299751     -2.261506
  H      -7.316607      0.266807      0.146062
  H      -5.941768      0.089539      1.980158
  H      -4.427726      0.296425      3.810315
  H      -4.793196     -2.098259      5.610707
  H      -5.946880     -0.861659      6.857195
  H      -9.607562     -1.519170      5.663436
  H      -8.541357     -3.666897      2.831102
  H      -7.330850     -4.427297      1.283469
  H      -1.532105     -7.235965      6.370774
  H      -3.598031     -9.058484      8.745653
  H      -5.270425     -5.940833     10.283111
  H      -4.532517     -4.285343      9.001647
  H      -3.597949     -2.352444      8.010190
  N      -0.404370     -2.275384      4.421214
  N       0.715173     -1.773898      4.381102
  H       1.278117     -1.942517      5.237399
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964783001654
  N      -2.144647     -2.450432      2.187486
  C      -0.928936     -2.839023      1.488329
  C      -0.513180     -4.254273      1.907252
  N      -1.447761     -4.767964      2.937752
  C      -2.725878     -5.255922      2.326468
  C      -3.828695     -5.254546      3.367514
  N      -4.035054     -3.919110      3.934640
  Mo     -2.072452     -2.957061      4.287523
  N      -1.549832     -4.624505      5.553753
  C      -0.385044     -5.332192      5.039949
  C      -0.796775     -5.880735      3.695117
  H      -0.030843     -6.121396      5.716524
  H       0.438638     -4.610747      4.923097
  H      -1.530679     -6.684073      3.837758
  H       0.044444     -6.288055      3.117033
  H      -4.736539     -5.677065      2.926786
  H      -3.546780     -5.921607      4.203769
  H      -3.011281     -4.599545      1.501524
  H      -2.559507     -6.267702      1.921863
  H      -0.136422     -2.132334      1.781676
  H      -1.034686     -2.758311      0.400433
  H       0.491223     -4.236477      2.348694
  H      -0.499426     -4.951572      1.053846
  C      -3.171065     -1.924241      1.503478
  C      -3.383542     -2.148956      0.106101
  C      -4.501046     -1.690386     -0.553563
  C      -4.717336     -2.199663     -1.943131
  O      -3.796309     -2.544770     -2.667605
  C      -5.468398     -0.872867      0.121728
  C      -6.612956     -0.251757     -0.545093
  O      -6.822031     -0.248738     -1.753926
  C      -5.245226     -0.572307      1.455769
  C      -4.134704     -1.072831      2.160250
  C      -3.862026     -0.581914      3.458538
  O      -2.975631     -1.024708      4.242727
  C      -5.293618     -3.424898      3.987672
  C      -5.605639     -2.470848      5.003872
  C      -6.891124     -2.055797      5.315691
  C      -6.956987     -1.108199      6.454414
  O      -7.954949     -0.615730      6.955363
  C      -8.006898     -2.552494      4.569708
  C      -9.417380     -2.218127      4.832177
  O     -10.350985     -2.682994      4.178824
  C      -7.705913     -3.366708      3.480664
  C      -6.409267     -3.768333      3.121312
  C      -6.322159     -4.264160      1.745556
  O      -5.312530     -4.426876      1.061833
  C      -2.259699     -5.169261      6.553131
  C      -2.160651     -6.545295      6.928367
  C      -2.924466     -7.103015      7.932839
  C      -2.827278     -8.589576      8.101767
  O      -1.895222     -9.239556      7.651143
  C      -3.826065     -6.292471      8.703963
  C      -4.602270     -6.750350      9.862313
  O      -4.535048     -7.846843     10.404915
  C      -3.905623     -4.943652      8.388149
  C      -3.163127     -4.363997      7.341996
  C      -3.152131     -2.957297      7.202957
  O      -2.612673     -2.316182      6.258206
  H      -2.720975     -2.806812     -0.454772
  H      -5.774320     -2.302766     -2.261290
  H      -7.315416      0.267288      0.153961
  H      -5.941062      0.090264      1.979100
  H      -4.427957      0.297374      3.809327
  H      -4.789810     -2.088818      5.611193
  H      -5.941616     -0.848239      6.853420
  H      -9.603731     -1.513022      5.666867
  H      -8.538545     -3.664452      2.836111
  H      -7.328974     -4.420343      1.287190
  H      -1.525962     -7.230787      6.367757
  H      -3.656056     -9.071270      8.656195
  H      -5.306160     -5.970744     10.249928
  H      -4.551811     -4.293742      8.985640
  H      -3.611600     -2.353156      8.004293
  N      -0.403036     -2.270273      4.418686
  N       0.716442     -1.767884      4.369680
  H       1.285090     -1.936195      5.222155
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964817595872
  N      -2.146407     -2.451253      2.190457
  C      -0.931760     -2.840102      1.489710
  C      -0.516272     -4.255821      1.907330
  N      -1.448863     -4.768848      2.940121
  C      -2.728053     -5.257047      2.331196
  C      -3.829545     -5.254884      3.373672
  N      -4.035195     -3.919094      3.939843
  Mo     -2.071156     -2.957535      4.290177
  N      -1.546751     -4.624903      5.555829
  C      -0.382611     -5.332457      5.040718
  C      -0.796252     -5.881448      3.696619
  H      -0.027217     -6.121343      5.717045
  H       0.440857     -4.611009      4.922401
  H      -1.529503     -6.685218      3.840166
  H       0.044402     -6.288022      3.117225
  H      -4.737914     -5.677515      2.933873
  H      -3.546887     -5.921701      4.209884
  H      -3.014525     -4.601373      1.506009
  H      -2.562509     -6.269257      1.927346
  H      -0.138620     -2.133949      1.782604
  H      -1.038598     -2.758792      0.401901
  H       0.489215     -4.238856      2.346340
  H      -0.505188     -4.953153      1.053928
  C      -3.173476     -1.924532      1.507923
  C      -3.388301     -2.149877      0.111015
  C      -4.506036     -1.690328     -0.547512
  C      -4.725035     -2.201277     -1.936106
  O      -3.805307     -2.543966     -2.663470
  C      -5.471328     -0.870849      0.128702
  C      -6.615958     -0.247647     -0.536238
  O      -6.827279     -0.243530     -1.744655
  C      -5.246077     -0.570396      1.462410
  C      -4.135292     -1.072029      2.165742
  C      -3.860903     -0.581409      3.463794
  O      -2.973787     -1.024635      4.246965
  C      -5.293481     -3.423997      3.988606
  C      -5.607813     -2.463444      4.997962
  C      -6.893954     -2.045222      5.302998
  C      -6.962541     -1.090347      6.435455
  O      -7.961779     -0.594838      6.930860
  C      -8.007912     -2.545434      4.556582
  C      -9.418849     -2.207807      4.812168
  O     -10.350720     -2.675118      4.158057
  C      -7.704227     -3.367199      3.473959
  C      -6.406827     -3.772660      3.121702
  C      -6.315325     -4.281028      1.750857
  O      -5.302739     -4.459103      1.075348
  C      -2.256802     -5.170869      6.554475
  C      -2.157175     -6.547593      6.928061
  C      -2.920100     -7.105708      7.932736
  C      -2.828139     -8.592350      8.099255
  O      -1.888258     -9.242403      7.665937
  C      -3.821139     -6.296524      8.704417
  C      -4.588299     -6.759536      9.865953
  O      -4.498590     -7.851832     10.413721
  C      -3.902557     -4.947506      8.390323
  C      -3.160295     -4.366626      7.344521
  C      -3.149835     -2.959904      7.206184
  O      -2.610030     -2.318609      6.261781
  H      -2.727371     -2.809295     -0.450005
  H      -5.782082     -2.290261     -2.258047
  H      -7.316219      0.272405      0.164314
  H      -5.940518      0.093140      1.986385
  H      -4.426060      0.298139      3.815182
  H      -4.793752     -2.077438      5.604942
  H      -5.948226     -0.828339      6.835782
  H      -9.607014     -1.494715      5.639635
  H      -8.535065     -3.668972      2.828969
  H      -7.320429     -4.444283      1.291227
  H      -1.523201     -7.232227      6.365707
  H      -3.683254     -9.078319      8.608942
  H      -5.299153     -5.987599     10.255947
  H      -4.548483     -4.298651      8.989210
  H      -3.609689     -2.356272      8.007662
  N      -0.402201     -2.270159      4.418580
  N       0.716924     -1.767171      4.365598
  H       1.283726     -1.924293      5.221421
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964798583855
  N      -2.141899     -2.449701      2.185994
  C      -0.925672     -2.839508      1.488474
  C      -0.513270     -4.255883      1.907342
  N      -1.450493     -4.768332      2.936434
  C      -2.727953     -5.254486      2.322304
  C      -3.832141     -5.253352      3.361715
  N      -4.037976     -3.917836      3.930002
  Mo     -2.075118     -2.957020      4.285981
  N      -1.555269     -4.624259      5.552329
  C      -0.390200     -5.332485      5.039714
  C      -0.802000     -5.881922      3.695062
  H      -0.034969     -6.121865      5.715616
  H       0.432608     -4.610059      4.923205
  H      -1.537251     -6.683882      3.838421
  H       0.038747     -6.290879      3.117526
  H      -4.739737     -5.673914      2.918572
  H      -3.552354     -5.921689      4.197541
  H      -3.010836     -4.596734      1.497786
  H      -2.561746     -6.265811      1.916410
  H      -0.132610     -2.133871      1.782465
  H      -1.030588     -2.759602      0.400262
  H       0.490683     -4.242536      2.349979
  H      -0.500206     -4.952369      1.053216
  C      -3.166765     -1.923369      1.499186
  C      -3.377106     -2.147601      0.102148
  C      -4.492712     -1.687530     -0.560054
  C      -4.708115     -2.200674     -1.948453
  O      -3.787324     -2.536634     -2.677240
  C      -5.459540     -0.867985      0.113238
  C      -6.599633     -0.243029     -0.557881
  O      -6.801181     -0.235778     -1.767909
  C      -5.238543     -0.567572      1.447749
  C      -4.130063     -1.070233      2.154160
  C      -3.859886     -0.580036      3.453225
  O      -2.976884     -1.025352      4.239673
  C      -5.297619     -3.426473      3.986491
  C      -5.609491     -2.476621      5.006600
  C      -6.895123     -2.065278      5.322923
  C      -6.960524     -1.122780      6.465809
  O      -7.958658     -0.637353      6.973253
  C      -8.011433     -2.561794      4.577770
  C      -9.421927     -2.230339      4.843686
  O     -10.355662     -2.691530      4.187909
  C      -7.711144     -3.372653      3.486030
  C      -6.414717     -3.771040      3.122254
  C      -6.331260     -4.265817      1.745901
  O      -5.323569     -4.426659      1.058862
  C      -2.265420     -5.168445      6.551063
  C      -2.166472     -6.544732      6.927710
  C      -2.927408     -7.099272      7.935414
  C      -2.834003     -8.584422      8.109599
  O      -1.905327     -9.239445      7.660180
  C      -3.824197     -6.286586      8.708797
  C      -4.589756     -6.750825      9.870106
  O      -4.493916     -7.843554     10.416372
  C      -3.904602     -4.938353      8.392723
  C      -3.167156     -4.362277      7.341276
  C      -3.154943     -2.955847      7.200813
  O      -2.614409     -2.314912      6.256129
  H      -2.713962     -2.806491     -0.457071
  H      -5.764915     -2.287902     -2.272339
  H      -7.305303      0.275165      0.138626
  H      -5.934008      0.096131      1.970077
  H      -4.423635      0.301301      3.802312
  H      -4.792614     -2.095618      5.613328
  H      -5.944715     -0.862288      6.863378
  H      -9.607378     -1.523215      5.676886
  H      -8.545021     -3.670754      2.843210
  H      -7.339292     -4.423059      1.290782
  H      -1.532687     -7.231225      6.367282
  H      -3.676792     -9.064594      8.645011
  H      -5.276781     -5.969530     10.283134
  H      -4.547449     -4.287338      8.992664
  H      -3.613476     -2.350905      8.002052
  N      -0.405069     -2.269725      4.417988
  N       0.713671     -1.766390      4.370319
  H       1.278577     -1.926791      5.226826
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964845204584
  N      -2.142771     -2.447288      2.188777
  C      -0.926795     -2.836554      1.490507
  C      -0.514923     -4.253731      1.907492
  N      -1.452171     -4.767328      2.936160
  C      -2.729591     -5.253192      2.321737
  C      -3.833568     -5.253448      3.361429
  N      -4.039362     -3.918109      3.930579
  Mo     -2.076936     -2.957532      4.288091
  N      -1.556502     -4.625892      5.552199
  C      -0.391211     -5.333071      5.038382
  C      -0.803664     -5.881685      3.693605
  H      -0.034454     -6.123070      5.712824
  H       0.430580     -4.609474      4.922202
  H      -1.539075     -6.683462      3.837096
  H       0.036573     -6.290475      3.115213
  H      -4.741196     -5.673064      2.917319
  H      -3.554177     -5.922612      4.196674
  H      -3.012519     -4.594417      1.498093
  H      -2.563184     -6.263921      1.914379
  H      -0.133439     -2.131385      1.784693
  H      -1.032436     -2.755933      0.402402
  H       0.489188     -4.242350      2.349840
  H      -0.502481     -4.948930      1.052281
  C      -3.167825     -1.920759      1.501982
  C      -3.377758     -2.142727      0.104813
  C      -4.493356     -1.682045     -0.557141
  C      -4.708304     -2.194078     -1.946029
  O      -3.788572     -2.542910     -2.669952
  C      -5.460616     -0.864075      0.117150
  C      -6.599798     -0.238120     -0.554562
  O      -6.798985     -0.228963     -1.764958
  C      -5.240184     -0.565514      1.452203
  C      -4.131581     -1.068904      2.158012
  C      -3.862114     -0.580467      3.457890
  O      -2.979591     -1.027161      4.243962
  C      -5.299302     -3.427216      3.985180
  C      -5.610805     -2.471713      4.999972
  C      -6.896085     -2.056272      5.312483
  C      -6.961269     -1.107747      6.450343
  O      -7.959134     -0.617038      6.953222
  C      -8.012275     -2.554590      4.568341
  C      -9.422478     -2.218549      4.830063
  O     -10.356469     -2.685335      4.178622
  C      -7.712110     -3.372864      3.482088
  C      -6.416063     -3.776175      3.122435
  C      -6.332305     -4.285048      1.751295
  O      -5.323609     -4.462891      1.069967
  C      -2.264901     -5.171081      6.551214
  C      -2.164878     -6.547675      6.927166
  C      -2.923587     -7.102441      7.936158
  C      -2.830623     -8.587572      8.108972
  O      -1.898225     -9.241720      7.666082
  C      -3.817714     -6.289457      8.712959
  C      -4.577158     -6.756030      9.877047
  O      -4.486985     -7.855473     10.411029
  C      -3.900104     -4.941517      8.397028
  C      -3.165838     -4.365758      7.343249
  C      -3.153988     -2.959343      7.203584
  O      -2.614472     -2.316899      6.259082
  H      -2.713879     -2.800314     -0.455128
  H      -5.765772     -2.293509     -2.264477
  H      -7.307423      0.277870      0.141607
  H      -5.935904      0.097138      1.975491
  H      -4.425496      0.300732      3.807902
  H      -4.793482     -2.088251      5.604706
  H      -5.945384     -0.845861      6.846798
  H      -9.607946     -1.509510      5.661628
  H      -8.546007     -3.674212      2.840790
  H      -7.340047     -4.445657      1.296780
  H      -1.532050     -7.233787      6.365094
  H      -3.669142     -9.066778      8.651748
  H      -5.274578     -5.982331     10.286708
  H      -4.541106     -4.290682      8.999148
  H      -3.612193     -2.355293      8.005704
  N      -0.406588     -2.269394      4.420518
  N       0.711701     -1.765438      4.373309
  H       1.280889     -1.935696      5.225081
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964812046026
  N      -2.143166     -2.449960      2.191081
  C      -0.927973     -2.839488      1.491603
  C      -0.515602     -4.256571      1.908073
  N      -1.449462     -4.768127      2.940865
  C      -2.728342     -5.255359      2.330415
  C      -3.830939     -5.252452      3.371499
  N      -4.036573     -3.915861      3.936660
  Mo     -2.072389     -2.955981      4.290568
  N      -1.550238     -4.623125      5.556635
  C      -0.385613     -5.330824      5.042436
  C      -0.798941     -5.881077      3.698667
  H      -0.028806     -6.119455      5.718472
  H       0.436698     -4.608165      4.924060
  H      -1.533316     -6.683679      3.842859
  H       0.041453     -6.289112      3.119950
  H      -4.738569     -5.674512      2.930110
  H      -3.549932     -5.919033      4.208413
  H      -3.012669     -4.599301      1.504854
  H      -2.563080     -6.267575      1.926374
  H      -0.134397     -2.134504      1.785837
  H      -1.033820     -2.757832      0.403686
  H       0.490297     -4.244108      2.346310
  H      -0.507184     -4.953112      1.053967
  C      -3.170607     -1.925925      1.506368
  C      -3.385031     -2.153362      0.110327
  C      -4.503126     -1.696053     -0.549534
  C      -4.720884     -2.210773     -1.937015
  O      -3.801769     -2.558666     -2.662448
  C      -5.469368     -0.876786      0.125247
  C      -6.612987     -0.254135     -0.542190
  O      -6.821165     -0.249847     -1.751082
  C      -5.245101     -0.574435      1.458772
  C      -4.133798     -1.073987      2.162984
  C      -3.861193     -0.581775      3.460850
  O      -2.975572     -1.025064      4.245502
  C      -5.295290     -3.421664      3.986580
  C      -5.609065     -2.464623      4.999307
  C      -6.895198     -2.048817      5.307749
  C      -6.963463     -1.099655      6.444947
  O      -7.962707     -0.608036      6.944229
  C      -8.009415     -2.547067      4.560474
  C      -9.420390     -2.211445      4.818451
  O     -10.352521     -2.678519      4.164517
  C      -7.705895     -3.362966      3.473352
  C      -6.408602     -3.765688      3.117454
  C      -6.318185     -4.261112      1.741709
  O      -5.306781     -4.423242      1.060359
  C      -2.260277     -5.169406      6.554299
  C      -2.160356     -6.546807      6.928076
  C      -2.921510     -7.102563      7.934653
  C      -2.840524     -8.589528      8.095917
  O      -1.885400     -9.240145      7.698979
  C      -3.817364     -6.290893      8.709968
  C      -4.563241     -6.760307      9.881222
  O      -4.451979     -7.855765     10.419590
  C      -3.902850     -4.943092      8.394105
  C      -3.164069     -4.365124      7.344274
  C      -3.153025     -2.958608      7.205232
  O      -2.611996     -2.316389      6.261788
  H      -2.722619     -2.812560     -0.449339
  H      -5.777940     -2.296021     -2.260290
  H      -7.315992      0.264203      0.156952
  H      -5.940457      0.088698      1.981988
  H      -4.426092      0.298573      3.810601
  H      -4.794194     -2.081049      5.606955
  H      -5.948824     -0.837792      6.844548
  H      -9.608488     -1.503405      5.650259
  H      -8.537114     -3.660866      2.827043
  H      -7.323862     -4.418022      1.281232
  H      -1.528788     -7.231667      6.363245
  H      -3.723243     -9.077318      8.554429
  H      -5.296854     -6.009269     10.268993
  H      -4.544982     -4.293252      8.995984
  H      -3.614120     -2.355175      8.006180
  N      -0.403150     -2.267542      4.419926
  N       0.715409     -1.764150      4.363724
  H       1.286990     -1.925927      5.215497
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964866545049
  N      -2.144240     -2.450316      2.191480
  C      -0.929146     -2.839858      1.491837
  C      -0.517145     -4.257191      1.907735
  N      -1.450920     -4.768790      2.940592
  C      -2.730020     -5.255439      2.330161
  C      -3.832473     -5.252761      3.371324
  N      -4.037669     -3.916550      3.937458
  Mo     -2.073001     -2.956913      4.290941
  N      -1.551049     -4.624716      5.556585
  C      -0.386726     -5.332486      5.041833
  C      -0.800449     -5.882123      3.697878
  H      -0.030071     -6.121263      5.717752
  H       0.435810     -4.610094      4.923398
  H      -1.535021     -6.684600      3.841835
  H       0.039750     -6.290281      3.118979
  H      -4.740382     -5.674200      2.929716
  H      -3.551659     -5.920083      4.207718
  H      -3.014424     -4.598894      1.504955
  H      -2.565010     -6.267480      1.925599
  H      -0.135348     -2.135370      1.786686
  H      -1.034776     -2.757321      0.403959
  H       0.488840     -4.244989      2.345740
  H      -0.509153     -4.953387      1.053353
  C      -3.171026     -1.924628      1.507154
  C      -3.385312     -2.150821      0.110876
  C      -4.502643     -1.691645     -0.549049
  C      -4.720244     -2.204350     -1.937272
  O      -3.801216     -2.556965     -2.660614
  C      -5.468169     -0.871749      0.126114
  C      -6.611588     -0.247350     -0.540165
  O      -6.820162     -0.240470     -1.748961
  C      -5.243820     -0.570682      1.459935
  C      -4.133326     -1.071966      2.164147
  C      -3.860179     -0.580643      3.462234
  O      -2.974935     -1.024875      4.246855
  C      -5.296217     -3.422208      3.986217
  C      -5.611127     -2.463252      4.996871
  C      -6.897663     -2.047011      5.303051
  C      -6.967275     -1.095623      6.438317
  O      -7.967185     -0.604686      6.936917
  C      -8.011072     -2.546776      4.555562
  C      -9.422297     -2.210662      4.811406
  O     -10.353581     -2.676777      4.155587
  C      -7.706429     -3.365214      3.470642
  C      -6.408744     -3.768777      3.117281
  C      -6.316249     -4.270102      1.743896
  O      -5.303316     -4.441113      1.067031
  C      -2.261345     -5.171350      6.553921
  C      -2.161595     -6.549198      6.926781
  C      -2.922505     -7.104708      7.933658
  C      -2.845797     -8.592032      8.092341
  O      -1.880556     -9.241938      7.719749
  C      -3.817163     -6.292960      8.709531
  C      -4.558190     -6.765391      9.882086
  O      -4.421716     -7.851483     10.433629
  C      -3.902675     -4.944999      8.394760
  C      -3.164785     -4.367048      7.344344
  C      -3.153273     -2.960383      7.205785
  O      -2.612463     -2.318141      6.262362
  H      -2.723624     -2.810356     -0.449260
  H      -5.777278     -2.291265     -2.260041
  H      -7.313128      0.271535      0.160060
  H      -5.938605      0.092808      1.983469
  H      -4.424269      0.300119      3.812263
  H      -4.796995     -2.078162      5.604476
  H      -5.953068     -0.832823      6.838423
  H      -9.610977     -1.497705      5.638883
  H      -8.537001     -3.665136      2.824431
  H      -7.321063     -4.432637      1.283437
  H      -1.531036     -7.233868      6.360708
  H      -3.730923     -9.078614      8.547964
  H      -5.276641     -6.009076     10.287404
  H      -4.543867     -4.295118      8.997602
  H      -3.613614     -2.356889      8.007098
  N      -0.403750     -2.269204      4.419400
  N       0.714808     -1.765748      4.362133
  H       1.283561     -1.918805      5.217389
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964838841744
  N      -2.140007     -2.446731      2.186349
  C      -0.923004     -2.836847      1.490250
  C      -0.513553     -4.254553      1.907832
  N      -1.453559     -4.767115      2.934568
  C      -2.730179     -5.251112      2.317024
  C      -3.835741     -5.251719      3.354737
  N      -4.041180     -3.916774      3.925680
  Mo     -2.079251     -2.956718      4.286008
  N      -1.561998     -4.625137      5.551218
  C      -0.396572     -5.333315      5.038497
  C      -0.808239     -5.882195      3.693496
  H      -0.040167     -6.123354      5.713124
  H       0.425143     -4.609586      4.922880
  H      -1.545532     -6.682243      3.836985
  H       0.031735     -6.293427      3.116460
  H      -4.743064     -5.669614      2.908425
  H      -3.558466     -5.922138      4.189619
  H      -3.010796     -4.590780      1.493874
  H      -2.563766     -6.261255      1.908187
  H      -0.129514     -2.132452      1.785797
  H      -1.026948     -2.756317      0.401974
  H       0.489845     -4.245614      2.351833
  H      -0.500811     -4.949311      1.052237
  C      -3.163536     -1.920153      1.496942
  C      -3.370884     -2.141969      0.099725
  C      -4.485108     -1.680880     -0.564554
  C      -4.697970     -2.194053     -1.953303
  O      -3.777565     -2.541644     -2.676809
  C      -5.452996     -0.862260      0.107690
  C      -6.590105     -0.235482     -0.566892
  O      -6.785239     -0.225203     -1.777909
  C      -5.234868     -0.563250      1.443073
  C      -4.127870     -1.067286      2.150964
  C      -3.860514     -0.578645      3.451184
  O      -2.980612     -1.026672      4.239425
  C      -5.301705     -3.427962      3.984606
  C      -5.612268     -2.478401      5.005308
  C      -6.897450     -2.067059      5.323524
  C      -6.961471     -1.125547      6.467220
  O      -7.958964     -0.640885      6.976650
  C      -8.014588     -2.563392      4.579523
  C      -9.424642     -2.230749      4.846271
  O     -10.359619     -2.696768      4.195695
  C      -7.715866     -3.375886      3.488524
  C      -6.420183     -3.775296      3.123310
  C      -6.339499     -4.278032      1.749763
  O      -5.332559     -4.448557      1.063973
  C      -2.270103     -5.169067      6.550603
  C      -2.170478     -6.545826      6.928141
  C      -2.927773     -7.097210      7.939681
  C      -2.840024     -8.582083      8.113897
  O      -1.907712     -9.239632      7.676431
  C      -3.818028     -6.281200      8.717469
  C      -4.565353     -6.753102      9.885863
  O      -4.458065     -7.853723     10.415095
  C      -3.901328     -4.934138      8.399947
  C      -3.170185     -4.362059      7.342045
  C      -3.157152     -2.955776      7.200568
  O      -2.617423     -2.313601      6.255862
  H      -2.706194     -2.799793     -0.459049
  H      -5.755230     -2.292714     -2.272923
  H      -7.300190      0.279449      0.127571
  H      -5.931061      0.099852      1.965124
  H      -4.422728      0.303928      3.799539
  H      -4.793687     -2.097814      5.610287
  H      -5.944868     -0.862997      6.861421
  H      -9.609093     -1.526590      5.682211
  H      -8.551159     -3.675535      2.848219
  H      -7.348338     -4.436201      1.296858
  H      -1.539306     -7.232805      6.365309
  H      -3.694124     -9.061117      8.632672
  H      -5.260769     -5.985233     10.308943
  H      -4.539460     -4.281543      9.003205
  H      -3.614862     -2.350719      8.002217
  N      -0.407958     -2.269431      4.419389
  N       0.710316     -1.765855      4.371607
  H       1.276457     -1.927150      5.227172
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964893818423
  N      -2.142469     -2.448504      2.189857
  C      -0.926559     -2.838335      1.491725
  C      -0.515911     -4.255990      1.908219
  N      -1.452755     -4.768241      2.938004
  C      -2.730592     -5.253818      2.324156
  C      -3.834539     -5.252702      3.363654
  N      -4.039899     -3.916813      3.931570
  Mo     -2.076787     -2.957274      4.289331
  N      -1.557120     -4.625642      5.554391
  C      -0.392035     -5.333205      5.040396
  C      -0.804842     -5.882464      3.695998
  H      -0.034919     -6.122580      5.715413
  H       0.429655     -4.609658      4.923329
  H      -1.540865     -6.683610      3.839937
  H       0.035082     -6.292331      3.117906
  H      -4.742054     -5.672434      2.919649
  H      -3.555615     -5.921214      4.199626
  H      -3.013142     -4.595478      1.499929
  H      -2.564768     -6.264901      1.917460
  H      -0.132803     -2.133950      1.786723
  H      -1.031692     -2.756815      0.403683
  H       0.488853     -4.245837      2.349091
  H      -0.505738     -4.951284      1.053063
  C      -3.167917     -1.922806      1.502969
  C      -3.378800     -2.146690      0.106274
  C      -4.494926     -1.687039     -0.555630
  C      -4.710255     -2.200136     -1.944061
  O      -3.790188     -2.540181     -2.671789
  C      -5.461926     -0.868437      0.118306
  C      -6.602260     -0.243248     -0.552373
  O      -6.803580     -0.234743     -1.762387
  C      -5.240730     -0.568410      1.452936
  C      -4.131579     -1.070575      2.158725
  C      -3.861315     -0.580516      3.457865
  O      -2.978697     -1.026702      4.244174
  C      -5.299448     -3.424927      3.984300
  C      -5.612282     -2.469490      4.998848
  C      -6.898115     -2.054837      5.310047
  C      -6.965144     -1.107557      6.448836
  O      -7.963961     -0.619678      6.952591
  C      -8.013187     -2.553091      4.564137
  C      -9.423823     -2.217713      4.824241
  O     -10.356646     -2.682044      4.169359
  C      -7.711236     -3.369371      3.476858
  C      -6.414534     -3.771703      3.118517
  C      -6.327405     -4.273905      1.745131
  O      -5.317210     -4.444015      1.063992
  C      -2.265399     -5.171004      6.553200
  C      -2.165159     -6.548399      6.928501
  C      -2.923260     -7.101439      7.938553
  C      -2.842804     -8.587755      8.103645
  O      -1.888660     -9.240663      7.708518
  C      -3.814352     -6.287033      8.716572
  C      -4.553194     -6.760762      9.889476
  O      -4.430694     -7.857206     10.424077
  C      -3.900036     -4.939856      8.399958
  C      -3.166796     -4.365341      7.344550
  C      -3.154781     -2.958935      7.204302
  O      -2.615116     -2.316338      6.260052
  H      -2.715287     -2.804888     -0.453381
  H      -5.767259     -2.286042     -2.267802
  H      -7.308845      0.272885      0.144782
  H      -5.936435      0.094501      1.975923
  H      -4.424385      0.301179      3.807116
  H      -4.795929     -2.086398      5.604960
  H      -5.949819     -0.845101      6.846347
  H      -9.610383     -1.506663      5.653845
  H      -8.543967     -3.668970      2.833236
  H      -7.334087     -4.432845      1.287626
  H      -1.535139     -7.234106      6.362965
  H      -3.715392     -9.070829      8.586548
  H      -5.268692     -6.005152     10.300893
  H      -4.538735     -4.288436      9.003826
  H      -3.613753     -2.354790      8.005927
  N      -0.406294     -2.269647      4.420148
  N       0.712005     -1.766050      4.366907
  H       1.281746     -1.927048      5.220090
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964778315423
  N      -2.144318     -2.450362      2.193038
  C      -0.929282     -2.840046      1.493348
  C      -0.517462     -4.257479      1.909105
  N      -1.450837     -4.768643      2.942533
  C      -2.730048     -5.255724      2.332626
  C      -3.832599     -5.252005      3.373622
  N      -4.037885     -3.915173      3.938090
  Mo     -2.073087     -2.956267      4.292569
  N      -1.551326     -4.624199      5.558655
  C      -0.386753     -5.331663      5.043877
  C      -0.800339     -5.881667      3.700109
  H      -0.029719     -6.119955      5.720173
  H       0.435507     -4.609012      4.925075
  H      -1.534990     -6.684066      3.844174
  H       0.039881     -6.290107      3.121422
  H      -4.740226     -5.674062      2.932288
  H      -3.551964     -5.918276      4.210963
  H      -3.014396     -4.599913      1.506781
  H      -2.565113     -6.268122      1.928933
  H      -0.135399     -2.135720      1.788376
  H      -1.034827     -2.757162      0.405520
  H       0.488843     -4.245360      2.346379
  H      -0.510341     -4.953865      1.054871
  C      -3.171639     -1.925627      1.508822
  C      -3.386485     -2.152973      0.112758
  C      -4.504410     -1.694940     -0.546987
  C      -4.721235     -2.206958     -1.935580
  O      -3.802616     -2.574354     -2.652097
  C      -5.470478     -0.875628      0.128233
  C      -6.615120     -0.252469     -0.537184
  O      -6.825446     -0.246440     -1.745680
  C      -5.245644     -0.573618      1.461781
  C      -4.134365     -1.073400      2.165787
  C      -3.860761     -0.580913      3.463372
  O      -2.975065     -1.024386      4.247908
  C      -5.296063     -3.419582      3.984826
  C      -5.611614     -2.460200      4.994915
  C      -6.898358     -2.043786      5.299863
  C      -6.968987     -1.093143      6.435696
  O      -7.969333     -0.602347      6.933576
  C      -8.011081     -2.542963      4.550926
  C      -9.422457     -2.206190      4.805017
  O     -10.353518     -2.675793      4.151358
  C      -7.705344     -3.360116      3.465354
  C      -6.407304     -3.763561      3.113146
  C      -6.312490     -4.258661      1.737635
  O      -5.298596     -4.423678      1.060670
  C      -2.261168     -5.171158      6.556040
  C      -2.160831     -6.549503      6.928372
  C      -2.921325     -7.104381      7.935669
  C      -2.852674     -8.592585      8.087763
  O      -1.880195     -9.242697      7.735422
  C      -3.814453     -6.292000      8.712427
  C      -4.541087     -6.768745      9.891317
  O      -4.381537     -7.851075     10.444661
  C      -3.902806     -4.944634      8.397007
  C      -3.165267     -4.366966      7.345910
  C      -3.154380     -2.960381      7.206982
  O      -2.613658     -2.317720      6.263780
  H      -2.724449     -2.812123     -0.447417
  H      -5.778544     -2.307123     -2.253438
  H      -7.315947      0.266523      0.163686
  H      -5.940757      0.089607      1.985216
  H      -4.425127      0.299794      3.813089
  H      -4.798078     -2.075520      5.603462
  H      -5.955044     -0.829043      6.835597
  H      -9.612167     -1.496959      5.635454
  H      -8.535014     -3.657992      2.817051
  H      -7.316581     -4.419528      1.274982
  H      -1.532094     -7.233507      6.359588
  H      -3.764540     -9.083233      8.482389
  H      -5.274456     -6.026603     10.295529
  H      -4.542753     -4.294612      9.000964
  H      -3.615734     -2.357150      8.007932
  N      -0.403836     -2.268601      4.420354
  N       0.714633     -1.765261      4.358848
  H       1.287375     -1.920276      5.211054
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964912091385
  N      -2.142223     -2.448578      2.190105
  C      -0.926274     -2.838466      1.492048
  C      -0.515560     -4.256002      1.908756
  N      -1.452476     -4.768019      2.938535
  C      -2.730335     -5.253243      2.324449
  C      -3.834553     -5.251756      3.363605
  N      -4.039655     -3.915954      3.931662
  Mo     -2.076344     -2.956837      4.289686
  N      -1.557113     -4.625357      5.555093
  C      -0.392145     -5.333175      5.041116
  C      -0.804860     -5.882310      3.696642
  H      -0.035390     -6.122478      5.716398
  H       0.429822     -4.609941      4.924039
  H      -1.541089     -6.683313      3.840366
  H       0.035092     -6.292405      3.118744
  H      -4.742093     -5.671260      2.919405
  H      -3.556021     -5.920396      4.199617
  H      -3.012579     -4.594856      1.500106
  H      -2.564715     -6.264395      1.917852
  H      -0.132547     -2.134076      1.787154
  H      -1.031217     -2.756846      0.404018
  H       0.489190     -4.245506      2.349645
  H      -0.505376     -4.951479      1.053755
  C      -3.167777     -1.922984      1.503392
  C      -3.379421     -2.147988      0.106918
  C      -4.495920     -1.688852     -0.554684
  C      -4.712032     -2.202847     -1.942627
  O      -3.792631     -2.550962     -2.667415
  C      -5.462468     -0.869511      0.119092
  C      -6.603562     -0.244980     -0.550925
  O      -6.806546     -0.237701     -1.760674
  C      -5.240480     -0.568488      1.453361
  C      -4.131136     -1.070320      2.159040
  C      -3.860308     -0.579715      3.457863
  O      -2.977611     -1.025798      4.244184
  C      -5.298926     -3.423472      3.983908
  C      -5.612272     -2.468841      4.999100
  C      -6.898288     -2.054450      5.309837
  C      -6.966035     -1.108520      6.449715
  O      -7.965166     -0.621224      6.953413
  C      -8.012914     -2.551773      4.562599
  C      -9.423659     -2.216278      4.821918
  O     -10.356361     -2.682636      4.168299
  C      -7.710307     -3.366878      3.474613
  C      -6.413372     -3.768957      3.116844
  C      -6.324847     -4.268624      1.742617
  O      -5.313922     -4.437918      1.062335
  C      -2.265651     -5.170745      6.553745
  C      -2.165528     -6.548413      6.928679
  C      -2.923974     -7.101123      7.938580
  C      -2.847121     -8.587826      8.101300
  O      -1.887789     -9.240540      7.718850
  C      -3.814866     -6.286549      8.716292
  C      -4.548534     -6.762537      9.891106
  O      -4.413126     -7.855916     10.429096
  C      -3.901229     -4.939490      8.399747
  C      -3.167475     -4.364973      7.344571
  C      -3.155518     -2.958564      7.204215
  O      -2.615545     -2.316025      6.260165
  H      -2.716454     -2.806842     -0.452586
  H      -5.769341     -2.294047     -2.263831
  H      -7.309113      0.272039      0.146620
  H      -5.935942      0.094805      1.976195
  H      -4.423258      0.302120      3.806955
  H      -4.796371     -2.086597      5.606350
  H      -5.950899     -0.845440      6.847293
  H      -9.610877     -1.508078      5.653812
  H      -8.542536     -3.665426      2.829861
  H      -7.331045     -4.428167      1.284228
  H      -1.536080     -7.233832      6.362229
  H      -3.732224     -9.072751      8.559158
  H      -5.266811     -6.010974     10.304853
  H      -4.539734     -4.288022      9.003747
  H      -3.614941     -2.354392      8.005561
  N      -0.405828     -2.269558      4.420082
  N       0.712524     -1.766107      4.365016
  H       1.282123     -1.923691      5.218921
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964909744168
  N      -2.142707     -2.448430      2.190397
  C      -0.926780     -2.838287      1.492295
  C      -0.515983     -4.255818      1.909019
  N      -1.453010     -4.768108      2.938558
  C      -2.730719     -5.253617      2.324407
  C      -3.834950     -5.252305      3.363553
  N      -4.040217     -3.916414      3.931429
  Mo     -2.077220     -2.957135      4.289986
  N      -1.557879     -4.625798      5.555165
  C      -0.392682     -5.333237      5.041099
  C      -0.805336     -5.882351      3.696623
  H      -0.035583     -6.122521      5.716223
  H       0.428981     -4.609646      4.924106
  H      -1.541560     -6.683350      3.840422
  H       0.034584     -6.292493      3.118705
  H      -4.742422     -5.671866      2.919294
  H      -3.556431     -5.920791      4.199698
  H      -3.013056     -4.595271      1.500093
  H      -2.564843     -6.264702      1.917746
  H      -0.133052     -2.133844      1.787251
  H      -1.031908     -2.756761      0.404261
  H       0.488667     -4.245341      2.350137
  H      -0.505491     -4.951193      1.053929
  C      -3.168126     -1.922736      1.503527
  C      -3.379180     -2.147045      0.106897
  C      -4.495444     -1.687647     -0.554942
  C      -4.710945     -2.201006     -1.943218
  O      -3.791289     -2.548836     -2.667797
  C      -5.462337     -0.868769      0.118864
  C      -6.603038     -0.243949     -0.551534
  O      -6.804910     -0.235699     -1.761466
  C      -5.240848     -0.568236      1.453339
  C      -4.131675     -1.070257      2.159154
  C      -3.861178     -0.580010      3.458175
  O      -2.978685     -1.026324      4.244577
  C      -5.299602     -3.424114      3.983534
  C      -5.612797     -2.468791      4.998120
  C      -6.898729     -2.054010      5.308660
  C      -6.966293     -1.107411      6.447991
  O      -7.965426     -0.621166      6.952701
  C      -8.013457     -2.551768      4.561871
  C      -9.424138     -2.215896      4.821043
  O     -10.356522     -2.677789      4.163808
  C      -7.711027     -3.367651      3.474428
  C      -6.414190     -3.770243      3.116881
  C      -6.325984     -4.271672      1.743297
  O      -5.315250     -4.440671      1.062665
  C      -2.265814     -5.171202      6.554143
  C      -2.165245     -6.548899      6.929236
  C      -2.923010     -7.101284      7.939733
  C      -2.846938     -8.587968      8.102362
  O      -1.886529     -9.240807      7.723004
  C      -3.813126     -6.286461      8.717993
  C      -4.543855     -6.763907      9.893774
  O      -4.405155     -7.857813     10.430024
  C      -3.900184     -4.939573      8.401305
  C      -3.167349     -4.365378      7.345279
  C      -3.155607     -2.959009      7.204727
  O      -2.616176     -2.316271      6.260448
  H      -2.715839     -2.805440     -0.452732
  H      -5.768235     -2.294233     -2.263921
  H      -7.308957      0.272912      0.145752
  H      -5.936435      0.094908      1.976188
  H      -4.424006      0.301883      3.807308
  H      -4.796711     -2.086168      5.604866
  H      -5.951141     -0.845084      6.846029
  H      -9.610787     -1.502488      5.648603
  H      -8.543388     -3.666647      2.830053
  H      -7.332319     -4.428868      1.284413
  H      -1.536151     -7.234204      6.362272
  H      -3.734425     -9.073003      8.555590
  H      -5.263545     -6.014722     10.309215
  H      -4.538112     -4.288003      9.005801
  H      -3.614851     -2.354873      8.006207
  N      -0.406594     -2.269728      4.420333
  N       0.711645     -1.766132      4.365033
  H       1.281923     -1.924588      5.218322
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964914961851
  N      -2.142829     -2.448566      2.190327
  C      -0.926863     -2.838504      1.492335
  C      -0.516020     -4.255946      1.909334
  N      -1.453274     -4.768272      2.938626
  C      -2.730861     -5.253837      2.324285
  C      -3.835237     -5.252441      3.363270
  N      -4.040526     -3.916485      3.930999
  Mo     -2.077656     -2.957287      4.290007
  N      -1.558545     -4.626027      5.555289
  C      -0.393242     -5.333395      5.041314
  C      -0.805752     -5.882495      3.696803
  H      -0.036166     -6.122636      5.716495
  H       0.428382     -4.609744      4.924410
  H      -1.542072     -6.683418      3.840562
  H       0.034188     -6.292790      3.119017
  H      -4.742655     -5.672008      2.918945
  H      -3.556853     -5.920818      4.199557
  H      -3.013103     -4.595535      1.499907
  H      -2.564887     -6.264927      1.917682
  H      -0.133151     -2.134001      1.787195
  H      -1.031976     -2.757130      0.404287
  H       0.488487     -4.245278      2.350774
  H      -0.505150     -4.951387      1.054300
  C      -3.168090     -1.922757      1.503322
  C      -3.378823     -2.146872      0.106601
  C      -4.494923     -1.687324     -0.555413
  C      -4.710090     -2.200263     -1.943894
  O      -3.790113     -2.545546     -2.669285
  C      -5.461963     -0.868561      0.118305
  C      -6.602484     -0.243662     -0.552304
  O      -6.804161     -0.235521     -1.762272
  C      -5.240731     -0.568139      1.452852
  C      -4.131691     -1.070222      2.158819
  C      -3.861271     -0.579975      3.457857
  O      -2.978927     -1.026370      4.244379
  C      -5.299884     -3.424073      3.983076
  C      -5.612984     -2.468858      4.997802
  C      -6.898872     -2.054070      5.308470
  C      -6.966370     -1.107941      6.448198
  O      -7.965431     -0.621371      6.952735
  C      -8.013638     -2.551463      4.561496
  C      -9.424247     -2.215154      4.820491
  O     -10.357046     -2.680547      4.166321
  C      -7.711295     -3.367178      3.473909
  C      -6.414499     -3.769830      3.116291
  C      -6.326312     -4.270714      1.742512
  O      -5.315542     -4.440466      1.062125
  C      -2.266289     -5.171301      6.554443
  C      -2.165603     -6.549041      6.929662
  C      -2.923171     -7.101046      7.940455
  C      -2.848490     -8.587820      8.102537
  O      -1.885917     -9.240686      7.728888
  C      -3.812738     -6.285900      8.718888
  C      -4.540843     -6.764424      9.895628
  O      -4.397644     -7.857827     10.431874
  C      -3.900213     -4.939156      8.402003
  C      -3.167727     -4.365282      7.345522
  C      -3.156014     -2.958946      7.204722
  O      -2.616779     -2.316245      6.260293
  H      -2.715351     -2.805127     -0.453039
  H      -5.767284     -2.292861     -2.265104
  H      -7.308699      0.272951      0.144864
  H      -5.936355      0.095045      1.975602
  H      -4.423977      0.302037      3.806887
  H      -4.796834     -2.086449      5.604582
  H      -5.951106     -0.844545      6.845247
  H      -9.611075     -1.505057      5.650856
  H      -8.543669     -3.665808      2.829381
  H      -7.332639     -4.428632      1.283849
  H      -1.536873     -7.234310      6.362277
  H      -3.738952     -9.072926      8.549913
  H      -5.261594     -6.017170     10.312569
  H      -4.537735     -4.287401      9.006724
  H      -3.615214     -2.354708      8.006152
  N      -0.406928     -2.270025      4.420295
  N       0.711304     -1.766456      4.364629
  H       1.281968     -1.925105      5.217620
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964915217085
  N      -2.142406     -2.448432      2.190027
  C      -0.926244     -2.838355      1.492313
  C      -0.515483     -4.255732      1.909565
  N      -1.453375     -4.768130      2.938173
  C      -2.730845     -5.252972      2.323073
  C      -3.835475     -5.251816      3.361730
  N      -4.040435     -3.916122      3.930260
  Mo     -2.077716     -2.957251      4.289816
  N      -1.559293     -4.626273      5.555067
  C      -0.394154     -5.334003      5.041075
  C      -0.806623     -5.882717      3.696397
  H      -0.037467     -6.123509      5.716149
  H       0.427722     -4.610590      4.924482
  H      -1.543417     -6.683235      3.839995
  H       0.033192     -6.293539      3.118793
  H      -4.742950     -5.670750      2.916939
  H      -3.557575     -5.920724      4.197741
  H      -3.012649     -4.594043      1.499009
  H      -2.565012     -6.263839      1.915861
  H      -0.132597     -2.133800      1.787239
  H      -1.031149     -2.757123      0.404267
  H       0.488729     -4.245049      2.351674
  H      -0.504002     -4.951102      1.054474
  C      -3.167699     -1.922868      1.502850
  C      -3.378544     -2.147219      0.106165
  C      -4.494915     -1.688090     -0.555704
  C      -4.710105     -2.201006     -1.944183
  O      -3.790076     -2.545127     -2.670033
  C      -5.462085     -0.869531      0.117994
  C      -6.602783     -0.245221     -0.552797
  O      -6.804494     -0.237887     -1.762772
  C      -5.240757     -0.568752      1.452439
  C      -4.131508     -1.070479      2.158322
  C      -3.860981     -0.579952      3.457225
  O      -2.978711     -1.026334      4.243847
  C      -5.299744     -3.423629      3.982760
  C      -5.613092     -2.470106      4.999011
  C      -6.899068     -2.055896      5.310058
  C      -6.966908     -1.111949      6.451574
  O      -7.966129     -0.626734      6.957095
  C      -8.013597     -2.551964      4.561843
  C      -9.424266     -2.215980      4.820934
  O     -10.356894     -2.680240      4.165717
  C      -7.710940     -3.365745      3.472894
  C      -6.414038     -3.767774      3.114973
  C      -6.325167     -4.265530      1.740095
  O      -5.313942     -4.435695      1.060471
  C      -2.266771     -5.171058      6.554625
  C      -2.166440     -6.548807      6.930092
  C      -2.923924     -7.100207      7.941240
  C      -2.849965     -8.587045      8.103404
  O      -1.887231     -9.240273      7.730850
  C      -3.812746     -6.284362      8.719897
  C      -4.539800     -6.763267      9.897018
  O      -4.395904     -7.857179     10.432198
  C      -3.899860     -4.937692      8.402807
  C      -3.167640     -4.364462      7.345764
  C      -3.155455     -2.958155      7.204710
  O      -2.616538     -2.315603      6.259982
  H      -2.715021     -2.805294     -0.453600
  H      -5.767414     -2.295883     -2.264423
  H      -7.309422      0.271088      0.144155
  H      -5.936477      0.094324      1.975193
  H      -4.423651      0.302115      3.806174
  H      -4.797066     -2.089034      5.606806
  H      -5.951737     -0.849192      6.849282
  H      -9.611312     -1.507412      5.652556
  H      -8.543115     -3.663055      2.827502
  H      -7.331217     -4.425533      1.281536
  H      -1.538148     -7.234291      6.362480
  H      -3.741453     -9.071849      8.549081
  H      -5.260113     -6.016519     10.315506
  H      -4.536728     -4.285465      9.007707
  H      -3.614089     -2.353668      8.006276
  N      -0.406621     -2.270563      4.420232
  N       0.711783     -1.767435      4.364536
  H       1.282160     -1.925435      5.217847
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668085-0lIe/orca E -6367.964916178972
  N      -2.142703     -2.448474      2.190226
  C      -0.926542     -2.838362      1.492466
  C      -0.515586     -4.255625      1.909895
  N      -1.453716     -4.768270      2.938105
  C      -2.731115     -5.252905      2.322748
  C      -3.835788     -5.251951      3.361351
  N      -4.040581     -3.916387      3.930245
  Mo     -2.078015     -2.957594      4.290085
  N      -1.559711     -4.626881      5.555132
  C      -0.394627     -5.334625      5.040946
  C      -0.807161     -5.883028      3.696180
  H      -0.038018     -6.124290      5.715870
  H       0.427311     -4.611255      4.924516
  H      -1.544116     -6.683413      3.839709
  H       0.032555     -6.294021      3.118542
  H      -4.743342     -5.670559      2.916374
  H      -3.558075     -5.921097      4.197230
  H      -3.012874     -4.593701      1.498876
  H      -2.565272     -6.263644      1.915221
  H      -0.132920     -2.133699      1.787205
  H      -1.031556     -2.757288      0.404433
  H       0.488433     -4.244680      2.352438
  H      -0.503542     -4.950963      1.054780
  C      -3.167967     -1.922777      1.503117
  C      -3.378821     -2.146848      0.106359
  C      -4.495270     -1.687668     -0.555334
  C      -4.710539     -2.200217     -1.943927
  O      -3.790454     -2.542892     -2.670379
  C      -5.462464     -0.869314      0.118535
  C      -6.603195     -0.245151     -0.552271
  O      -6.804562     -0.237577     -1.762312
  C      -5.241086     -0.568668      1.452997
  C      -4.131804     -1.070496      2.158743
  C      -3.861157     -0.580119      3.457666
  O      -2.978878     -1.026634      4.244207
  C      -5.299855     -3.423769      3.982390
  C      -5.613483     -2.470062      4.998386
  C      -6.899525     -2.055588      5.308798
  C      -6.967726     -1.111652      6.450303
  O      -7.967091     -0.626351      6.955454
  C      -8.013800     -2.551485      4.560080
  C      -9.424492     -2.214950      4.818320
  O     -10.356991     -2.679749      4.163304
  C      -7.710821     -3.365574      3.471453
  C      -6.413844     -3.768056      3.114311
  C      -6.324354     -4.266828      1.739858
  O      -5.312861     -4.435910      1.060363
  C      -2.266744     -5.171442      6.555105
  C      -2.166442     -6.549238      6.930617
  C      -2.923559     -7.100288      7.942192
  C      -2.850417     -8.587219      8.104020
  O      -1.886750     -9.240535      7.734113
  C      -3.811668     -6.284050      8.721260
  C      -4.536954     -6.763608      9.899073
  O      -4.390748     -7.857494     10.433815
  C      -3.898825     -4.937443      8.404124
  C      -3.167093     -4.364540      7.346528
  C      -3.154770     -2.958256      7.205323
  O      -2.616379     -2.315751      6.260253
  H      -2.715319     -2.804737     -0.453635
  H      -5.767930     -2.296698     -2.263464
  H      -7.309779      0.271388      0.144556
  H      -5.936795      0.094317      1.975880
  H      -4.423741      0.301949      3.806759
  H      -4.797615     -2.089053      5.606422
  H      -5.952635     -0.848335      6.847844
  H      -9.611774     -1.506519      5.650008
  H      -8.542771     -3.662896      2.825774
  H      -7.330229     -4.424156      1.279990
  H      -1.538637     -7.234740      6.362504
  H      -3.743719     -9.072044      8.546085
  H      -5.257413     -6.017892     10.319041
  H      -4.535097     -4.284964      9.009375
  H      -3.612895     -2.353652      8.007089
  N      -0.406692     -2.271218      4.420328
  N       0.711782     -1.768288      4.364412
  H       1.282026     -1.925575      5.217947
